Model name: model_name=EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000 a1: a1=[1, 1, -1] a2: a2=[-1, 1, 0] a3: a3=[1, 1, 2] Species: species=Fe Lattice type: short_name=bcc Lattice constant (meters) and cohesive energy (J): a=2.86696694791317 cohesive_energy=4.004851223003315 mass=55.845 Min. tilt angle (degrees): theta_min=0.0 Max. tilt angle (degrees): theta_max=120.0 Max. denominator: max_denominator=8 Lattice constant (meters) and cohesive energy (J): cohesive_energy_curve=[1.9516594231744198e-19, 3.07725259562478e-19, 3.7033832241919797e-19, 4.39767044676954e-19, 4.83987119775354e-19, 5.12097308818884e-19, 5.326003632041819e-19, 5.494504548639599e-19, 5.64248158255584e-19, 5.773779957712139e-19, 5.89134767911506e-19, 5.9971073587254e-19, 6.0895529505072e-19, 6.16770712671372e-19, 6.23171408324202e-19, 6.282743409034919e-19, 6.322653628987859e-19, 6.35322315916458e-19, 6.37605417619908e-19, 6.39249250846392e-19, 6.40375581020094e-19, 6.41088549622224e-19, 6.41474674191018e-19, 6.415980417918361e-19, 6.4146345895458e-19, 6.410260647334979e-19, 6.40223374239864e-19, 6.39090635359626e-19, 6.3792104641680595e-19, 6.371952604016039e-19, 6.372401213473559e-19, 6.376422676824899e-19, 6.366361007563379e-19, 6.31283228622144e-19, 6.18682109395734e-19, 5.96512791311076e-19, 5.623768159470719e-19, 5.14721674145376e-19, 4.54620824250768e-19, 3.83234242146264e-19, 2.9742005945258996e-19, 1.9259124446660396e-19, 6.49165122034218e-20, -9.8795818870659e-20, -3.33863169169554e-19, -6.46169051728638e-19, -1.0113675915059639e-18, -1.4627632341924898e-18, -2.07598832997282e-18, -3.0053949735898798e-18, -4.530635085625199e-18, -7.126577798630039e-18, -1.233416455565292e-17, -2.11604274582282e-17] Min. number unit cell repetitions along x direction: x_repeat=1 Min. number unit cell repetitions along z direction: z_repeat=1 Min. cell height (Angstroms): min_cell_height=10.0 Offset grid fraction (as fraction of lattice parameter): offset_grid_frac=0.25 Isolated atom energy: 0.0 eV ======================================== theta = 0.0 ======================================== Energy: 0.013892460245811896 Energy: -1.47715629402007 Energy: -1.5888697449562663 Energy: -1.3702636874324128 Energy: -1.455556587072744 Energy: -1.6984684460121255 Energy: -1.491259537751043 Energy: -1.3691003276439964 Energy: -1.6332487158791922 Energy: -3.065317843928211 Energy: -1.4491059866160552 Energy: -1.4268817835109127 Energy: -1.451817318774467 Energy: -0.7442367890695168 Energy: -0.7033592640911596 Energy: -1.437836479617839 Energy: -1.365073628133656 Energy: -1.420133192447175 Energy: -1.3753218402003105 Energy: -1.5198526729506554 Energy: -1.2027961892547459 Energy: -1.3654130129723598 Energy: -1.503178120496397 Energy: 0.007356755420283742 Energy: -1.4389619652000707 Energy: -1.5218558351647937 Energy: -0.03387354270049577 Energy: -2.9961378531906555 Energy: -1.3542064272319834 Energy: -1.3428790920235862 Energy: -0.6888373796587731 Energy: -1.5587240554589632 Energy: -1.6235660038234103 Energy: -1.5111598513663695 Energy: -1.5278624574732433 Energy: -1.5419346992642085 Energy: -0.7067166416162497 Energy: -2.595051387862938 Energy: -1.4929135861780929 Energy: -2.8978708049668644 Energy: -2.8475902903986214 Energy: -1.4613840843584065 Energy: -1.7714586057763935 Energy: -0.5144205142523114 Energy: -2.7344408048939384 Energy: -1.3439216020806524 Energy: -1.5734258096244627 Energy: -1.7160339439114938 Energy: -1.6060175588822794 Energy: 0.2722729415029734 Energy: -3.5759154696993796 Energy: -1.3501868495637201 Energy: -1.4468388887375216 Energy: -2.93006576558274 Energy: -2.7177917743299775 Energy: -1.4155134336701203 Energy: -1.4236702724635968 Energy: -0.6875580624355887 Energy: -1.6038355347104245 Energy: -1.3716655446763282 Energy: -2.5629716713704043 Energy: -1.5389742545814118 Energy: -1.414119878816216 Energy: -1.5509190815574598 Energy: -1.3375151622516908 Energy: -1.3567030830435545 Energy: -2.818730997189901 Energy: -0.6931932769796548 Energy: -1.5720019061045838 Energy: -1.4228772028530186 minimum gb energy = -3.5759154696993796 eV minimum distance = 2.35670808494917 Angstroms sigma value = 3 ======================================== theta = 23.07391806563098 ======================================== Energy: -2.294336686715722 Energy: -2.0138123793129847 Energy: -2.171799887429417 Energy: -2.138678194610101 Energy: -2.0567430018466664 Energy: -2.221733226206622 Energy: -1.9132686982367784 Energy: -2.028159781676939 Energy: -1.9425570122293818 Energy: -1.7594067987090445 Energy: -2.1478480500155865 Energy: -2.01071482073516 Energy: -2.0659065880658 Energy: -2.3208027570249232 Energy: -1.9754498821722484 Energy: -2.1558711621979767 Energy: -2.238961572905828 Energy: -1.9269915658180308 Energy: -2.445840885600595 Energy: -2.0645918929611584 Energy: -2.2008425697709564 Energy: -2.0621490365326767 Energy: -2.118922431706269 Energy: -1.9400260967825926 Energy: -2.2456361955804396 Energy: -1.8682705105709876 Energy: -2.1171321682919646 Energy: -1.960283609541141 Energy: -1.954779751855495 Energy: -2.2383281429037583 Energy: -2.04307581420739 Energy: -1.9975962085140004 Energy: -2.2503615520223303 Energy: -2.3471822481510216 Energy: -2.0840672462165766 Energy: -2.2475428668302775 Energy: -2.109001977006502 Energy: -2.1711092804718124 Energy: -2.239686603922313 Energy: -2.183755376554343 Energy: -1.8777641582736124 Energy: -2.296538653860453 Energy: -2.255784104534154 Energy: -2.1053596401128862 Energy: -2.199173956067328 Energy: -2.1416146707669963 Energy: -2.1355172252361463 Energy: -1.7804708265399025 Energy: -1.641446477841343 Energy: -1.9977376169144798 Energy: -1.8857123531708468 Energy: -1.896741161206334 Energy: -2.020439265023849 Energy: -1.668071575478022 Energy: -2.238125916110429 Energy: -2.2116037776352107 Energy: -2.1837337644660937 Energy: -2.011532302317885 Energy: -1.914262602402566 Energy: -1.764786788965061 Energy: -1.7431434901278973 Energy: -1.9587278639251988 Energy: -1.8513328720198479 Energy: -1.8671517012196324 Energy: -2.12195322924469 Energy: -1.8710063095849654 Energy: -1.945456357839408 Energy: -2.0644938615113997 Energy: -1.9662711622908475 Energy: -1.9319651335995247 Energy: -1.9222048979924018 Energy: -1.8996854237418517 Energy: -1.8887650436929395 Energy: -1.8794154025489873 Energy: -1.9258163617696635 Energy: -2.039896697290723 Energy: -1.829515838716268 Energy: -1.8852921595318404 Energy: -1.7434883844365203 Energy: -1.8941448521260618 Energy: -2.029682296145073 Energy: -1.8671973574102951 Energy: -1.8280509377757703 Energy: -2.0197939903318494 Energy: -1.8924082992753373 Energy: -2.018310560928233 Energy: -1.8281564450714687 Energy: -1.906617214299392 Energy: -1.7466267498456163 Energy: -2.0196576143009133 Energy: -1.7844496415706208 Energy: -2.1590281631724544 Energy: -1.9631965108804192 Energy: -1.755582770804867 Energy: -2.0108262284542757 Energy: -1.9876392718718816 Energy: -1.900585178500133 Energy: -1.9141690826354505 Energy: -1.8720390358603818 Energy: -1.860735272050621 Energy: -1.8730615645768423 Energy: -1.9207406601418886 Energy: -1.8334308833468285 Energy: -1.9483337993648402 Energy: -2.120345972650189 Energy: -2.0280961693088337 Energy: -1.983873694972753 Energy: -1.779674748510145 Energy: -1.855814468339572 Energy: -1.8732883648919834 Energy: -1.8145049776279363 Energy: -2.1392577806270827 Energy: -1.9529748381724223 Energy: -2.268656726523968 Energy: -1.9472571913267283 Energy: -1.9173476326769328 Energy: -2.282825506125059 Energy: -1.9368343935080607 Energy: -2.1209003803334254 Energy: -1.914527610581778 Energy: -2.218081950608373 Energy: -1.8398491517643356 Energy: -1.708167453539175 Energy: -2.064310296731919 Energy: -1.7838655649231985 Energy: -2.2870217774397856 Energy: -2.34799386479411 Energy: -2.0311659406090485 Energy: -1.7276136960204838 Energy: -2.448685984539004 Energy: -1.9981422210981854 Energy: -2.601633824774626 Energy: -2.560102639984492 Energy: -2.0063638653571574 Energy: -2.079974430384855 Energy: -2.1303350082050487 Energy: -2.4151382312601335 Energy: -2.153436520274004 Energy: -2.1697896685862776 Energy: -2.097685204274146 Energy: -2.190284674937141 Energy: -2.096619178225632 Energy: -2.2739701716826706 Energy: -1.9297829100182904 Energy: -1.9100073877229664 Energy: -2.338654435159678 Energy: -1.8153855250313724 Energy: -1.9346462691089874 Energy: -2.0389330670507992 Energy: -2.135334192746381 Energy: -2.2905495706915038 Energy: -2.2585828069950296 Energy: -2.1264588800395514 Energy: -2.3527751988274948 Energy: -1.9658185047608645 Energy: -1.7531367307372736 Energy: -1.7459006729581976 Energy: -2.0137463566677187 Energy: -2.2972999324268404 Energy: -2.0817068755195582 Energy: -2.2497099844150106 Energy: -2.3300401992012154 Energy: -1.8323715853306688 Energy: -2.1319053619489674 Energy: -2.36381668345233 Energy: -1.7057727112227392 Energy: -2.2822671446409646 Energy: -2.311019226990641 Energy: -1.93904884828905 Energy: -1.8594943828862944 Energy: -2.0341580186029486 Energy: -2.0644742028938685 Energy: -2.190594014443986 Energy: -2.207886491703519 Energy: -2.2706436024267393 Energy: -2.3022504946265983 Energy: -2.025572995618042 Energy: -2.1478295972285752 Energy: -1.9557065562292861 Energy: -2.2178355821792923 Energy: -2.111307546994898 Energy: -2.337007497681 Energy: -1.9356362984636901 Energy: -1.6469646645246914 Energy: -2.011958907123246 Energy: -1.9865235521160256 Energy: -2.3118059995937226 Energy: -2.440974740860335 Energy: -2.301294034134835 Energy: -2.0222132033173743 Energy: -2.095579962562154 Energy: -2.1448350949969193 Energy: -2.0555001642541506 Energy: -1.993196115885518 Energy: -1.8755091370981718 Energy: -1.9005531927707198 Energy: -1.8383914486699546 Energy: -2.0338756830809537 Energy: -1.704593061548081 Energy: -2.222228035037305 Energy: -1.9998129937516211 Energy: -1.638492379994347 Energy: -2.047542582489648 Energy: -1.7919287111900577 Energy: -1.9279111423583943 Energy: -1.9886106324524997 Energy: -1.9225584661048638 Energy: -1.834301775318743 Energy: -1.8406912245325384 Energy: -2.1003736226725174 Energy: -1.9361874607112377 Energy: -1.9758896562458712 Energy: -1.9491609218029855 Energy: -1.9514765443413669 Energy: -2.0705637857114425 Energy: -1.9416741635433192 Energy: -1.8566533019866718 Energy: -1.9311406622580631 Energy: -1.9146810560979999 Energy: -1.8849453515016843 Energy: -2.0331504299596865 Energy: -1.884882302603544 Energy: -1.8728516954994805 Energy: -1.9583111843459615 Energy: -1.8984353754815702 Energy: -2.058577125948075 Energy: -1.8928768228232893 Energy: -1.900354374283157 Energy: -1.9216784631380734 Energy: -1.9219385831740108 Energy: -1.9551680040416022 Energy: -1.9349380784613606 Energy: -1.8689169293629488 Energy: -1.855821755867888 Energy: -2.036639677578928 Energy: -1.7872800657222445 Energy: -1.8161222976437135 Energy: -1.673692951636212 Energy: -1.9029027849256634 Energy: -2.1766111973404776 Energy: -2.0487513877512145 Energy: -1.907512119482724 Energy: -1.8923185808911007 Energy: -1.9845345977757376 Energy: -1.8695304585559067 Energy: -1.8832612184295587 Energy: -1.653050817435831 Energy: -1.8933749186156121 Energy: -2.0584693059301897 Energy: -2.074565249882663 Energy: -2.029435902204782 Energy: -2.3175180558077395 Energy: -1.9431651046794707 Energy: -2.1395663483232057 Energy: -1.9994811929549574 Energy: -1.8368022692306971 Energy: -1.885232621563735 Energy: -2.1079158012316057 Energy: -2.1500915332612602 Energy: -2.061667251980118 Energy: -2.1226503643541776 Energy: -2.47892739220814 Energy: -2.1970069290781513 Energy: -1.7745442169875625 Energy: -2.34954124514258 Energy: -2.042595825202964 Energy: -2.045326731623206 Energy: -2.0391528870599682 Energy: -2.1800549021886684 Energy: -1.6652838456733148 Energy: -1.9553005167449755 Energy: -2.400515382211365 Energy: -2.381303895130182 Energy: -1.9604349526894445 Energy: -2.163533265076319 Energy: -2.0568059149799005 Energy: -2.6023622318869455 Energy: -2.395252315152756 Energy: -1.9221581522345363 Energy: -2.1075094557949616 Energy: -2.236396057090161 Energy: -2.093615546113889 Energy: -2.0671039383439753 Energy: -2.0798631102255225 Energy: -2.229967307772114 Energy: -2.204795205962864 Energy: -1.9251031531489922 Energy: -2.0697013483543993 Energy: -1.7468337983276079 Energy: -2.1053457462796086 minimum gb energy = -2.6023622318869455 eV minimum distance = 2.26224793531869 Angstroms sigma value = 75 ======================================== theta = 34.04773236999154 ======================================== Energy: -1.395766951721494 Energy: -1.6685121448097686 Energy: -1.7651770380127259 Energy: -1.548807240114108 Energy: -1.4988983489794636 Energy: -1.5306267554670765 Energy: -1.737359800145795 Energy: -1.8331231228292921 Energy: -1.6230276858930293 Energy: -1.6322995764447905 Energy: -1.8334054145433896 Energy: -1.9183874020303737 Energy: -1.444378449208399 Energy: -1.365171499844737 Energy: -1.765367991012955 Energy: -1.7891064585608552 Energy: -1.773848829002921 Energy: -1.611912521248671 Energy: -1.7241391952528033 Energy: -1.5804910977008824 Energy: -1.5805722241211464 Energy: -1.6367569296982394 Energy: -1.518144721861941 Energy: -1.6574210249790617 Energy: -1.7128797124041728 Energy: -1.6898537847100779 Energy: -1.5380480504340597 Energy: -1.4768925294740145 Energy: -1.6085991356341127 Energy: -1.581345262216004 Energy: -1.4433529195050425 Energy: -1.867732233676225 Energy: -1.5806214057202586 Energy: -1.8114251914389192 Energy: -1.49077712788504 Energy: -1.815936719823048 Energy: -1.719745269827044 Energy: -1.360870890608177 Energy: -1.7077601802937121 Energy: -1.8186003991577078 Energy: -1.556056139587225 Energy: -1.6883072191805932 Energy: -1.8540870510924397 Energy: -1.8606933749428085 Energy: -1.9040888519960149 Energy: -1.9677752154345154 Energy: -1.655973721738361 Energy: -1.4977348584859718 Energy: -1.2315047241260606 Energy: -1.6233222858019472 Energy: -1.6594161539333483 Energy: -1.4967800427644369 Energy: -1.8038505537580898 Energy: -1.8268457702012624 Energy: -1.912736968354942 Energy: -1.7455398137569542 Energy: -1.2673261925636379 Energy: -1.4595737461545724 Energy: -1.293345368574463 Energy: -1.6798575187414144 Energy: -1.3652617480154605 Energy: -1.6543268342941047 Energy: -1.7633945392197892 Energy: -1.6666786487906124 Energy: -1.6675850695484058 Energy: -1.7848720084610288 Energy: -1.538604943279759 Energy: -1.5273498906167315 Energy: -1.173137943041004 Energy: -1.6327933393958582 Energy: -1.3584850293454869 Energy: -1.419033443076857 Energy: -1.6722327211163577 Energy: -1.8254852374268955 Energy: -2.0886535420047077 Energy: -2.0018670442536797 Energy: -1.3976771750423491 Energy: -1.31187748407125 Energy: -1.7446916415985105 Energy: -1.675578029719498 Energy: -1.3859256650161278 Energy: -1.5476128571613386 Energy: -1.7484916322915574 Energy: -1.9624762305021473 Energy: -1.8652266116103087 Energy: -1.947125432532395 Energy: -1.776367279474536 Energy: -2.0826635847794224 Energy: -2.0642455260390618 Energy: -1.4397972934658358 Energy: -1.7518844924214088 Energy: -1.674662589708032 Energy: -2.1554282789921153 Energy: -2.2484349484125787 Energy: -1.8442480669628452 Energy: -1.9103477530766668 Energy: -1.5559463099074784 Energy: -1.8087049441824792 Energy: -1.9480359359338921 Energy: -1.9307631542892032 Energy: -1.64308982434603 Energy: -1.4752918372391248 Energy: -1.4781392928856651 Energy: -1.3455368810339068 Energy: -1.6425551917403773 Energy: -1.525314888943824 Energy: -1.5411454607551462 Energy: -1.6092582625545748 Energy: -1.638828067108906 Energy: -1.6381109931128055 Energy: -1.6828607021562947 Energy: -1.6497596548343698 Energy: -1.8486196643036934 Energy: -1.8426873315761887 Energy: -1.5492273791080156 Energy: -1.348222644990683 Energy: -1.8247718526810495 Energy: -1.7111444748326183 Energy: -1.091452444526339 Energy: -1.5279693107639036 Energy: -1.6245463636239654 Energy: -1.8984986922305795 Energy: -1.5193688743059361 Energy: -1.747328864546561 Energy: -1.3788833182183977 Energy: -1.8634204586960892 Energy: -1.808444462591106 Energy: -1.5768457237858997 Energy: -1.6319120263252191 Energy: -1.5608982036972143 Energy: -1.505939944387627 Energy: -1.9372836024447646 Energy: -1.818858558201842 Energy: -1.3723174905511868 Energy: -1.8356596845906517 Energy: -1.4835671291507297 Energy: -1.958913669141199 Energy: -1.9853350722704743 Energy: -1.7127642791130364 Energy: -1.2977261279579613 Energy: -1.307800000202554 Energy: -1.7014738131668017 Energy: -1.8166294534024137 Energy: -1.8537201855584358 Energy: -1.9559870843826497 Energy: -1.676490530003405 Energy: -1.8787835567993973 Energy: -1.8230362410346486 Energy: -1.2647981384584404 Energy: -1.5424278421832718 Energy: -1.6389521148581399 Energy: -1.8122058922694804 Energy: -1.5167311368039327 Energy: -1.2996393832644015 Energy: -1.6839279818440889 Energy: -1.5358694735137253 Energy: -1.8435318575658257 Energy: -1.707697751085739 Energy: -1.5850720343391738 Energy: -1.6418920328818665 Energy: -1.3471742475012025 Energy: -1.8009784669553752 Energy: -1.8261344255381395 Energy: -1.5769336803906937 Energy: -1.8395294897078616 Energy: -1.745273480014293 Energy: -1.5707952889567796 Energy: -1.3686166840188234 Energy: -1.4199801524078077 Energy: -1.5032843799076625 Energy: -1.7627478732409785 Energy: -1.654767852414859 Energy: -1.472388823894518 Energy: -1.6975938950258864 Energy: -1.7866771539267066 Energy: -1.8419755827856132 Energy: -1.9776677817084294 Energy: -1.9888424750216125 Energy: -1.7916308143207236 Energy: -1.3119669061613577 Energy: -1.4277998774995626 Energy: -1.6214455347531982 Energy: -1.7210123464439535 Energy: -1.535135591656555 Energy: -1.7261533292544042 Energy: -1.8599999689444269 Energy: -1.5622102791725654 Energy: -1.8047469599793342 Energy: -1.720884219899928 Energy: -1.9892228704601334 Energy: -1.8567411711685318 Energy: -1.568070026646527 Energy: -1.6865498916529835 Energy: -1.5575250605376474 Energy: -1.7504136248123747 Energy: -1.8106510313776807 Energy: -1.7607322108776 Energy: -1.7734891523145397 Energy: -1.5583432594006759 Energy: -1.915826810503703 Energy: -1.6366520763496453 Energy: -1.7707343506991937 Energy: -1.9897042091024895 Energy: -1.095760358514721 Energy: -1.5585144055173017 Energy: -1.6391682738529318 Energy: -1.226201275556114 Energy: -1.6891699283138715 Energy: -1.8678934758692176 Energy: -1.8204132811336962 Energy: -1.7761479532753994 Energy: -1.8146754506368008 Energy: -1.5879053440445638 Energy: -1.672301009952967 Energy: -1.8177581697389096 Energy: -1.5964421108087472 Energy: -1.5541030536236862 Energy: -1.5949280375384578 Energy: -1.5856745438685815 Energy: -1.8748587224089168 Energy: -1.8065153842439645 Energy: -1.4906736733979689 Energy: -1.745439760677933 Energy: -1.7341488676201482 Energy: -1.5592211996827368 Energy: -1.5113036594776477 Energy: -1.6483801867726702 Energy: -1.7040664637079292 Energy: -1.898679658471705 Energy: -1.7673329975209924 Energy: -1.5917367683897194 Energy: -1.642473870899548 Energy: -1.5220348401397357 Energy: -1.6331001746892286 Energy: -1.8031523180659967 Energy: -1.7894029719152158 Energy: -1.7851238984705229 Energy: -1.633620098888673 Energy: -1.8918182818354068 Energy: -1.9298041137532638 Energy: -1.7149082921811887 Energy: -1.4656003037077032 Energy: -1.6030179151108217 Energy: -1.580184920034973 Energy: -1.2395383060844063 Energy: -1.7509244209741954 Energy: -1.8454642579002731 Energy: -1.9654635165310121 Energy: -1.8657719798876486 Energy: -1.8142035118610953 Energy: -1.4285822618688686 Energy: -1.6894265412609157 Energy: -1.4806480260422656 Energy: -1.782109186821465 Energy: -1.657636167222572 Energy: -1.4080073502050852 Energy: -1.5714759985592641 Energy: -1.8209020619010068 Energy: -1.8093949644523408 Energy: -1.6172058094736679 Energy: -1.4411829161764118 Energy: -1.698075297547501 Energy: -1.7286663725266254 Energy: -1.344318841782234 Energy: -1.8808111847430693 Energy: -1.5392228617150443 Energy: -1.843913523667972 Energy: -1.9469187249407223 Energy: -1.4894036584239563 Energy: -1.5001452880036508 Energy: -1.8527019220345724 Energy: -1.789370407470423 Energy: -1.640817092638187 Energy: -1.6382779688179907 Energy: -1.8241013762075877 Energy: -1.412283928819625 Energy: -1.5310083631753821 Energy: -1.9056279015197328 Energy: -2.024025539571316 Energy: -1.7166880848838102 Energy: -1.4467482426198113 Energy: -1.9640927302179243 Energy: -1.5100041312016366 Energy: -1.8997479865997426 Energy: -1.9592463199948333 Energy: -1.981787450729658 Energy: -2.0034620724872383 Energy: -1.8096258832594319 Energy: -1.787260503523979 Energy: -1.78138920828083 Energy: -1.58938572049049 Energy: -1.6961239902189347 Energy: -1.9361015294629895 Energy: -1.670386907173345 Energy: -1.6655452735759226 Energy: -1.6487096889494044 Energy: -1.786746029181129 Energy: -1.8218174518667734 Energy: -1.6814469121427942 Energy: -1.3806970601609376 Energy: -1.7647906158140994 Energy: -1.7516399108845684 Energy: -1.5783089293909807 Energy: -1.5458960791545764 Energy: -1.9387434286259453 Energy: -1.600588157081195 Energy: -1.709664805545182 Energy: -1.8517222808763398 Energy: -1.9266630039857877 Energy: -1.7839117315455508 Energy: -1.7231842269206337 Energy: -1.5876303413744413 Energy: -1.5760368558924933 Energy: -1.506831286864732 Energy: -1.522614722050079 Energy: -1.716744342268912 Energy: -1.6809973430372833 Energy: -1.5530193872053628 Energy: -1.661610031159526 Energy: -1.762298365095442 Energy: -1.946324551762335 Energy: -1.888786924353075 Energy: -1.238818823102807 Energy: -1.739102376895524 Energy: -1.8355045852700327 Energy: -1.6971575061163855 Energy: -1.7301435286504203 Energy: -1.791230806069983 Energy: -1.9265479828622178 Energy: -1.5895631044639678 Energy: -1.7828606667603843 Energy: -1.7718218610586867 Energy: -1.4310280077720823 Energy: -1.783200058372131 Energy: -1.484793426011815 Energy: -1.5969960894671547 Energy: -1.8461998577057341 Energy: -1.8248784119540349 Energy: -1.9466717930068793 Energy: -1.9784149516276455 Energy: -1.7899383744078141 Energy: -1.48910719598504 Energy: -1.4756236222337724 Energy: -1.5437814415087614 Energy: -1.4983151473078804 Energy: -1.5185319587085182 Energy: -1.4529760385544315 Energy: -1.7084526064121328 Energy: -1.6900798998313964 Energy: -1.8303141673755698 Energy: -1.7205890497740632 Energy: -1.6713951574805217 Energy: -1.667829287388029 Energy: -1.5915375061771841 Energy: -1.4478900973399143 Energy: -1.4474008094622113 Energy: -1.703022228645288 Energy: -1.7136153607519518 Energy: -1.7112593721073144 Energy: -1.6481447338420632 Energy: -1.9883015729285554 Energy: -1.603989496611952 Energy: -1.1893463548634868 Energy: -1.6097503327032376 Energy: -1.7898522834625916 Energy: -1.3475900875311715 Energy: -1.7407269407885597 Energy: -1.7323060682659512 Energy: -1.8808772463013723 Energy: -1.8039153282986482 Energy: -2.106928246952539 Energy: -1.7180865225739408 Energy: -1.8216539779625707 Energy: -1.9013005495388609 Energy: -1.533027923949568 Energy: -1.5221250999110856 Energy: -1.6250074884046033 Energy: -1.7512576530384862 Energy: -1.9016538247859984 Energy: -1.782747142176755 Energy: -1.7314725921117171 Energy: -1.542579844957216 Energy: -1.6843007253432138 Energy: -1.8399797013094357 Energy: -2.037817718989262 Energy: -1.8559575993579844 Energy: -1.7114464284654929 Energy: -2.156276572057998 Energy: -1.9387544102459267 Energy: -1.8033852355728495 Energy: -1.5937670501711947 Energy: -1.4674622614561441 Energy: -1.786955715114942 Energy: -1.6173032736927069 Energy: -1.7206582312231578 Energy: -1.569110931037125 Energy: -1.3543921861002945 Energy: -1.5225461313372564 Energy: -1.1670944262316745 Energy: -1.9284585517643815 Energy: -1.4893427047986674 Energy: -1.8319854955696364 Energy: -1.7432608301942107 Energy: -1.6910070726120565 Energy: -1.5988820836948896 Energy: -1.6064623252517602 Energy: -1.369055324830754 Energy: -1.7223458853436293 Energy: -1.7017834646161938 Energy: -1.357095528451732 Energy: -1.7954795687424678 Energy: -1.7693781613278585 Energy: -1.4627624944112791 Energy: -1.679871348613446 Energy: -1.5069964440976908 Energy: -1.733684691883805 Energy: -1.5989537201658257 Energy: -1.7027889302416774 Energy: -1.7092269191716318 Energy: -1.5668714348408153 Energy: -1.6155488348450608 Energy: -1.8211775120774443 Energy: -1.9266525492170257 Energy: -1.7954091879563387 Energy: -1.1071310109155763 Energy: -1.6334845289883058 Energy: -1.8508054248813224 Energy: -1.8169348830641907 Energy: -1.5071337402191007 Energy: -1.8103202446253994 Energy: -1.8517686625008682 Energy: -1.8925855979106943 Energy: -1.9263144008002617 Energy: -1.8067341640746275 Energy: -1.5368573412433246 Energy: -1.2429521986023306 Energy: -1.8458157210760209 Energy: -1.49454898153426 Energy: -1.8392925261196245 Energy: -2.004528243114457 Energy: -1.6363406479222133 Energy: -1.780069083619576 Energy: -1.7925595799727592 Energy: -1.4077647979044177 Energy: -1.791151454558066 Energy: -1.2779011263302367 Energy: -1.6849852965310326 Energy: -1.6682449713474876 Energy: -1.3070039977056829 Energy: -1.705382476288155 Energy: -1.8397908051359346 Energy: -1.773878171774655 Energy: -1.4861219895341875 Energy: -1.4691675556069395 Energy: -1.3984483721794965 Energy: -1.2065716935026125 Energy: -1.426899301319592 Energy: -1.7473657352532173 Energy: -1.4606292437570012 Energy: -1.7391701994956268 Energy: -2.0010394434607512 Energy: -2.056852529627608 Energy: -1.989732111140515 Energy: -2.0141608077857303 Energy: -1.2653742541891282 Energy: -1.4401820447027933 Energy: -1.648486075526149 Energy: -1.3525908368735209 Energy: -1.496959094413537 Energy: -1.8418566121467799 Energy: -1.900020519285511 Energy: -1.7163433610131378 Energy: -1.7776210024590722 Energy: -1.785699796833557 Energy: -1.9185858707790844 Energy: -1.6239817156371275 Energy: -1.6617315853104688 Energy: -1.539173128151765 Energy: -1.5021569678801243 Energy: -1.8267489409852564 Energy: -1.8714619857236767 Energy: -1.6751145684743056 Energy: -1.8129898357794765 Energy: -1.4598769976797612 Energy: -1.5399207494588716 Energy: -1.6443351147129113 Energy: -1.6229952659876918 Energy: -1.5120598506980032 Energy: -1.2737813162112985 Energy: -1.8260221267181127 Energy: -1.64099437536397 Energy: -1.676645944018317 Energy: -1.7557823573170477 Energy: -1.7820829700790288 Energy: -1.7539426423765743 Energy: -1.5806240606620174 Energy: -1.6789856354019437 Energy: -2.028002096278797 Energy: -1.139515772778603 Energy: -1.8629856099537114 Energy: -1.6311955769871358 Energy: -1.5397523059052611 Energy: -1.4902165127513693 Energy: -1.458139461285056 Energy: -1.3156215513113072 Energy: -1.714743106515648 Energy: -1.6111449513222207 Energy: -1.5983175323206456 Energy: -1.7651668695162879 Energy: -1.6381208290063332 Energy: -1.5724001328375588 Energy: -1.6201289899431395 Energy: -1.5528238055974748 Energy: -1.8479768524609126 Energy: -1.8288265255724987 Energy: -1.6991543305495604 Energy: -1.7172670356064426 Energy: -1.746321210187507 Energy: -1.77132928186696 Energy: -1.5878468017338487 Energy: -1.811320895518385 Energy: -1.9095240955244481 Energy: -1.4764812844601862 Energy: -1.95632444231598 Energy: -1.9024864118655598 Energy: -1.4687970123504646 Energy: -1.58062660292856 Energy: -1.579945748231196 Energy: -1.6352365350368403 Energy: -1.8112524453972667 Energy: -1.6006290642518997 Energy: -1.9197386831879883 Energy: -1.8558712890484583 Energy: -1.8020269146981955 Energy: -1.6629531684536387 Energy: -1.4138719986697077 Energy: -1.6265771314412585 Energy: -1.5902925736425544 Energy: -1.5901694579849133 Energy: -1.3767157076650096 Energy: -1.7552366936827217 Energy: -1.7922974885922263 Energy: -1.6002302934376065 Energy: -1.9920311784629008 Energy: -1.753532126224601 Energy: -1.3208946606155076 Energy: -1.4861360021308905 Energy: -1.431427186463877 Energy: -1.7173893516594547 Energy: -1.6653646001443292 Energy: -1.4738105021152184 Energy: -1.7500349364044734 Energy: -1.954949502153037 Energy: -1.7846524504153805 Energy: -1.4517271501006805 Energy: -1.2939338912141714 Energy: -1.5729616381338256 Energy: -1.7123244939708284 Energy: -1.4632590801981409 Energy: -1.7212727372646495 Energy: -1.6422066955820076 Energy: -1.8030254187123154 Energy: -1.8225438829605993 Energy: -1.9905761606684698 Energy: -1.6868337261129729 Energy: -1.7935919867022807 Energy: -1.6534062805841725 Energy: -1.8539128771280657 Energy: -1.642319931740789 Energy: -1.7405061501813952 Energy: -1.753495811835206 Energy: -1.944957043840361 Energy: -1.8590987824803655 Energy: -1.9747657781268306 Energy: -1.8500284548542105 Energy: -1.6307027990017724 Energy: -1.8784130068577813 Energy: -1.983097229418513 Energy: -1.5803656741422958 Energy: -1.8486877873676513 minimum gb energy = -2.2484349484125787 eV minimum distance = 2.25374763005493 Angstroms sigma value = 105 ======================================== theta = 38.572650822227786 ======================================== Energy: -0.33871095496890785 Energy: -0.7844736116022631 Energy: -1.0337571033489472 Energy: -1.1155945402275438 Energy: -0.7197858808894166 Energy: -1.0600912353350056 Energy: -0.9956709789389971 Energy: -1.262834952659136 Energy: -1.3298807165363502 Energy: -0.7498131338471103 Energy: -1.0931533609482964 Energy: -0.9936900973410417 Energy: -1.2519282718466143 Energy: -0.7811635568763083 Energy: -0.6495863672007747 Energy: -1.0850982404303253 Energy: -0.8309728027543414 Energy: -1.0483913725021747 Energy: -0.8672302465757842 Energy: -0.9107794430327016 Energy: -0.9987002894316477 Energy: -0.9818656254337911 Energy: -1.1358026258046643 Energy: -1.2196515038720908 Energy: -1.18791093613636 Energy: -0.9611346865700932 Energy: -0.6944708050523786 Energy: -0.8182888704581635 Energy: -1.1601708342966175 Energy: -0.8475887070548963 Energy: -0.8609757388796914 Energy: -1.081753926441785 Energy: -1.0665826283213504 Energy: -1.0957464466422693 Energy: -1.127050854051462 Energy: -0.9190431914112376 Energy: -0.9309690952842844 Energy: -1.1090448994651634 Energy: -1.055829720147618 Energy: -1.0475211980235104 Energy: -1.1964215127260058 Energy: -1.0552884913444733 Energy: -1.042299303740222 Energy: -0.9738202030410509 Energy: -1.0205343037416086 Energy: -0.974354439788949 Energy: -1.0564902584261184 Energy: -1.1312372282450471 Energy: -1.066898787223554 Energy: -1.0003331131849533 Energy: -0.9768060665019437 Energy: -1.0145650987286383 Energy: -0.9086516823621247 Energy: -0.9319683432121058 Energy: -0.9388554518442007 Energy: -0.9964051207633378 Energy: -1.1691588169631588 Energy: -1.1549889878889872 Energy: -1.1554213263389648 Energy: -1.0841242829066386 Energy: -1.0351712077369088 Energy: -0.940416102298962 Energy: -0.8293333876110817 Energy: -0.9658334450116944 Energy: -0.8902607954633974 Energy: -0.8946905607264575 Energy: -1.0417567389509952 Energy: -1.19047454709661 Energy: -1.2268688191263375 Energy: -0.9462545351826814 Energy: -0.9878424593579985 Energy: -0.9847564615346862 Energy: -0.894860601949328 Energy: -1.0916621093204883 Energy: -1.1060765767153173 Energy: -1.1461405093897477 Energy: -1.0702151051701063 Energy: -1.0955053607051473 Energy: -1.0881309993372357 Energy: -0.9416727794070009 Energy: -1.0344493262119736 Energy: -1.0248302604758999 Energy: -1.0217255581272209 Energy: -0.9612748473415165 Energy: -0.9238260467678654 Energy: -0.8632757257465817 Energy: -0.7015551713437114 Energy: -1.0441878722957014 Energy: -0.1861757170386534 Energy: -0.864420147579189 Energy: -1.2784949077045475 Energy: -1.069036037517369 Energy: -0.793314069040681 Energy: -0.8667695522953042 Energy: -0.9936244854022817 Energy: -0.8456646218461318 Energy: -0.9038515977276907 Energy: -0.8170689188588995 Energy: -0.42075308385351945 Energy: -1.1630483238558764 Energy: -1.1216160594976143 Energy: -0.7875849379877712 Energy: -0.622113418355985 Energy: -0.8445087694697427 Energy: -1.1828129820889786 Energy: -0.8059992347011065 Energy: -1.123762719000413 Energy: -0.945100271584639 Energy: -0.8101213131455391 Energy: -0.90023499476048 Energy: -0.9885588969866367 Energy: -1.2023335715149637 Energy: -1.0342579859006018 Energy: -0.9109326352154173 Energy: -1.0580130960415597 Energy: -0.6088182179929376 Energy: -1.4123515050790585 Energy: -0.9164210436617364 Energy: -1.0630655389907313 Energy: -0.9927038684404723 Energy: -0.7216744428130257 Energy: -1.0386874467711524 Energy: -1.1713066472918792 Energy: -0.9788072554708487 Energy: -0.9420580280908084 Energy: -0.9841600798376725 Energy: -1.0088176892022809 Energy: -1.0806131621548785 Energy: -0.9888271177411776 Energy: -0.9697850529893028 Energy: -0.9068799327314987 Energy: -1.113956034683284 Energy: -1.0277084843380875 Energy: -1.020190851347455 Energy: -0.9730683811704022 Energy: -1.2308846430998726 Energy: -1.3401890888558248 Energy: -1.1213860168414707 Energy: -1.247938512318459 Energy: -0.7877356443323241 Energy: -0.9198812817582606 Energy: -1.1185669817219288 Energy: -0.9835044207408402 Energy: -1.0210529110926256 Energy: -1.1103075643441886 Energy: -1.3611562876918173 Energy: -1.234759553653329 Energy: -1.0773059308306683 Energy: -1.2147263098797865 Energy: -0.8584695129456731 Energy: -0.7313227620226643 Energy: -1.039413305369536 Energy: -0.8623989204226354 Energy: -1.2298129015678723 Energy: -0.986725468164451 Energy: -1.208227028420195 Energy: -1.1351235883327573 Energy: -1.0504646963847775 Energy: -0.9777771435258376 Energy: -0.9556194862258669 Energy: -0.9036971115233088 Energy: -1.060663231040945 Energy: -0.6372596068236774 Energy: -0.9525517817730744 Energy: -0.7787947243129135 Energy: -1.0546738962110864 Energy: -0.9217287790728615 Energy: -1.1433989823387358 Energy: -0.9053290698759331 Energy: -0.9515608877761922 Energy: -1.0512428374875957 Energy: -0.7528402835194596 Energy: -0.8798033091668928 Energy: -1.0992995379537562 Energy: -0.8805444458627837 Energy: -1.0555713749512292 Energy: -0.6466156997223873 Energy: -0.706487614349582 Energy: -0.5770816603976321 Energy: -0.9862983149904402 Energy: -0.6483240715091376 Energy: -0.7826170443375415 Energy: -1.1606855784615184 Energy: -0.9543510951602797 Energy: -1.00818992941928 Energy: -0.8057210010402399 Energy: -0.9785108580573929 Energy: -1.210750563130091 Energy: -1.105659453273814 Energy: -0.774664440136999 Energy: -0.673167604507561 Energy: -1.1653793530035594 Energy: -1.4940721620163884 Energy: -0.5734226090076069 Energy: -0.9351642495403134 Energy: -1.0787416368674425 Energy: -0.9961201055294592 Energy: -0.9362230962955119 Energy: -1.0188371296250036 Energy: -0.8453109141487631 Energy: -1.0192151563924223 Energy: -1.1482914354571492 Energy: -0.9171313250538567 Energy: -0.9725710084307878 Energy: -1.1882358093127816 Energy: -0.9555455563376279 Energy: -0.8299969828162727 Energy: -0.9655332414671239 Energy: -1.078003482783941 Energy: -0.9896451823304285 Energy: -1.0187091129979726 Energy: -1.0667136113940685 Energy: -0.9477978137558538 Energy: -1.2768194629871885 Energy: -1.0334356396849538 Energy: -1.1326883701762724 Energy: -0.8968494712954681 Energy: -0.8519047050359834 Energy: -0.8549402470269353 Energy: -1.1781798697886454 Energy: -1.0008865857729328 Energy: -0.9348084940683634 Energy: -1.0955874070389233 Energy: -1.129021958697737 Energy: -1.120281938898183 Energy: -1.1809112949472782 Energy: -0.9829135886139776 Energy: -1.0880542524123902 Energy: -1.0773447845719744 Energy: -1.0257282644908376 Energy: -0.9864073827614006 Energy: -1.0749384008196068 Energy: -1.0087472297614681 Energy: -1.2844803397086315 Energy: -1.1264239212517857 Energy: -1.199232235997882 Energy: -1.1884907970975476 Energy: -0.8755962744748436 Energy: -0.7687933040539613 Energy: -0.9846697361219615 Energy: -0.8613474957215072 Energy: -0.8472394158432383 Energy: -0.802795359949081 Energy: -1.0512063603447488 Energy: -0.9790533764245678 Energy: -1.0712664774473522 Energy: -1.1095697270065574 Energy: -0.9833609146391543 Energy: -0.9044133873984921 Energy: -0.9044208136627349 Energy: -1.233237752500155 Energy: -0.8917503877400885 Energy: -0.7228749549262612 Energy: -0.8856443419953979 Energy: -1.1489468714854874 Energy: -1.1895808705486501 Energy: -0.9018330384297305 Energy: -1.1034581956676055 Energy: -0.9881760903939893 Energy: -1.1241623456640326 Energy: -1.0651103528762516 Energy: -0.9404721366372438 Energy: -0.9941785807307288 Energy: -0.9834575824706545 Energy: -0.8042476275748506 Energy: -0.759320354593914 Energy: -0.7726038256446576 Energy: -0.9993904654595748 Energy: -1.1262719891704 Energy: -1.195016985550086 Energy: -0.9656362840180426 Energy: -0.97412510419009 Energy: -0.9383125857915914 Energy: -1.0422227606561614 Energy: -1.0662476652598176 Energy: -0.9200230814152404 Energy: -0.8811957788991562 Energy: -0.94715038667565 Energy: -0.8047256403454116 Energy: -0.9257735143849568 Energy: -0.9060024748900403 Energy: -0.8133227653385966 Energy: -0.6464242957949673 Energy: -1.2603616846112153 Energy: -0.9513672966631751 Energy: -1.3340296014473612 Energy: -1.0573081366137618 Energy: -1.094474057428734 Energy: -0.9631278171728551 Energy: -0.9680921011197299 Energy: -1.0401248882366905 Energy: -1.0962030215208998 Energy: -0.9793706931931817 Energy: -1.1304344340803911 Energy: -1.0640817266190823 Energy: -1.322451631825796 Energy: -1.198620860293313 Energy: -1.060272745388945 Energy: -0.9370566179686269 Energy: -1.0598517780677463 Energy: -1.1345394401958697 Energy: -0.9985186459160391 Energy: -1.2374705965908788 Energy: -1.2278733354253457 Energy: -1.0076600213149092 Energy: -1.204552076749156 Energy: -1.1122741000644156 Energy: -1.056569889277296 Energy: -1.0460215383558258 Energy: -1.021817496068797 Energy: -0.9094331921172717 Energy: -0.9433851633901447 Energy: -1.162302390345797 Energy: -1.24890425851961 Energy: -1.1781741785083852 Energy: -1.1170506228205928 Energy: -1.0308619414988653 Energy: -0.9877533440143619 Energy: -0.9426852878957719 Energy: -0.9305230825159482 Energy: -1.0735646674688235 Energy: -1.034703665021582 Energy: -1.2465823024678233 Energy: -1.1736108740934565 Energy: -1.1334754066741775 Energy: -0.94418021177298 Energy: -0.892224402929467 Energy: -0.8164380333080333 Energy: -1.021032723803479 Energy: -0.8782609114917076 Energy: -0.41603897508129223 Energy: -0.854171791671815 Energy: -1.091479770121752 Energy: -1.0925663389043831 Energy: -1.0755690012883576 Energy: -0.9695730049669353 Energy: -0.9223941469969527 Energy: -1.0622919729551588 Energy: -0.8656038118212688 Energy: -0.9481781694596871 Energy: -0.8266344000229621 Energy: -1.13464425422454 Energy: -1.1048295542341815 Energy: -0.2987036247253862 Energy: -0.6325074213592914 Energy: -0.9703991426536092 Energy: -1.1053750493429997 Energy: -1.0778470611602569 Energy: -0.9173546571762315 Energy: -1.1477382678449528 Energy: -0.9225484555243305 Energy: -1.0783338538383158 Energy: -0.6934190154394219 Energy: -0.9848288791569756 Energy: -1.2317614473105436 Energy: -1.15874421146438 Energy: -0.6290023570513652 Energy: -0.7548493735754234 Energy: -0.9223481479999246 Energy: -0.9643759627825962 Energy: -0.5265203422931741 Energy: -0.9095341444677068 Energy: -1.3713515122080546 Energy: -0.978882985198041 Energy: -1.0242235034557903 Energy: -0.9451289635408497 Energy: -0.7295124772000084 Energy: -1.1285486274650374 Energy: -0.993816136666786 Energy: -1.3229318944252775 Energy: -0.5917574363487396 Energy: -1.0241113678637808 Energy: -1.0010958798787444 Energy: -0.8997782266331366 Energy: -1.1382049357390311 Energy: -1.1415502091680059 Energy: -0.8937725788421547 Energy: -1.1252294368728637 Energy: -1.1418989721312243 Energy: -1.0293239672820023 Energy: -1.1443453038700764 Energy: -1.1176388739974517 Energy: -1.0704173154798984 Energy: -1.0691774489129025 Energy: -0.7495656226020125 Energy: -0.9542150457959276 Energy: -0.9165004927973048 Energy: -1.0154661012293686 Energy: -0.9485782661703397 Energy: -1.0103509969791082 Energy: -1.2961725345208501 Energy: -1.133593532050264 Energy: -1.1950041077590328 Energy: -0.9533392296225517 Energy: -1.016655401993884 Energy: -0.975578107695663 Energy: -1.0662846428494002 Energy: -0.9679282098428391 Energy: -1.0039059318238397 Energy: -1.0646055564120487 Energy: -1.2590653706346024 Energy: -1.1699873003226446 Energy: -1.012171654830162 Energy: -1.0208862643376866 Energy: -0.8602645195568095 Energy: -0.890515822324352 Energy: -1.0474058334442717 Energy: -1.0496008095007496 Energy: -1.0292194497052936 Energy: -1.1268949622119613 Energy: -1.0990775324817235 Energy: -1.1711524832692497 Energy: -0.931952067845011 Energy: -0.9058721384847944 Energy: -1.0495468338159417 Energy: -0.8649005648588549 Energy: -0.9962369996656119 Energy: -0.9009309319822393 Energy: -0.8655331465596825 Energy: -0.9562133837397415 Energy: -0.8431659369935914 Energy: -1.2209197886861558 Energy: -1.0520886215055483 Energy: -1.050201638500687 Energy: -1.0168177318391254 Energy: -0.960234506918044 Energy: -1.1037450569707221 Energy: -0.7919129133554248 Energy: -0.8370664358875002 Energy: -0.8055827795145318 Energy: -0.9129829660080427 Energy: -0.6964589289468655 Energy: -0.46409193552307715 Energy: -1.003759584401715 Energy: -1.1137680734624096 Energy: -0.7820988982027169 Energy: -0.8995177245193465 Energy: -1.1204571958763094 Energy: -0.8923366425025282 Energy: -1.0873859295168642 Energy: -0.8648246536787579 Energy: -1.1227496859019046 Energy: -1.0038435897305489 Energy: -0.9566157326889827 Energy: -0.5763989888669254 Energy: -0.7017306312844437 Energy: -0.9076254681901736 Energy: -1.0272834247632088 Energy: -1.046292475155991 Energy: -0.9456260139007466 Energy: -1.2116345317705817 Energy: -1.0144300278757088 Energy: -0.9888489758535244 Energy: -1.0100853379387489 Energy: -0.6872725886363585 Energy: -1.0048821032889683 Energy: -1.14380498279342 Energy: -0.6868383387371587 Energy: -0.6981452816434754 Energy: -1.2609969863426607 Energy: -1.1252203038996889 Energy: -0.8285800374191455 Energy: -0.9821092875150462 Energy: -1.0265462922219986 Energy: -0.9874544837310809 Energy: -0.9477427045997188 Energy: -1.008242810427398 Energy: -0.8903309385579042 Energy: -0.891061218327349 Energy: -1.192634115888227 Energy: -1.1778846636310336 Energy: -0.9472103374138187 Energy: -1.0603183719737292 Energy: -0.8812866138920225 Energy: -1.0201809519338552 Energy: -0.9627061620291802 Energy: -1.039790735157577 Energy: -0.983479277619923 Energy: -1.1680268738518655 Energy: -1.2039640169076484 Energy: -1.2591489239708025 Energy: -1.0494597366064484 Energy: -0.9322343506497228 Energy: -1.0160338160535543 Energy: -1.1300512012177453 Energy: -0.9660894988719233 Energy: -0.9481930801791001 Energy: -1.0148103555383472 Energy: -1.1633572796056033 Energy: -1.2209853212684654 Energy: -1.1654366144425112 Energy: -0.9675133355767773 Energy: -1.0798521865045003 Energy: -0.7810992289024391 Energy: -1.00642554312929 Energy: -1.0021463157830304 Energy: -0.9489976137095076 Energy: -1.0474028938881341 Energy: -1.2176454201511047 Energy: -1.2570207856007356 Energy: -1.1456713746829665 Energy: -0.7999594660819705 Energy: -1.079522072147516 Energy: -0.998833293534061 Energy: -0.962931760251386 Energy: -0.9113019160934599 Energy: -0.8125104415375113 Energy: -0.8442596893597991 Energy: -1.1168858830166162 Energy: -1.044641644295704 Energy: -0.37067867802036364 Energy: -0.8041477052193935 Energy: -1.0323187270492915 Energy: -0.9576728759920232 Energy: -0.9166916812884347 Energy: -1.0893168913299098 Energy: -0.8618938584804325 Energy: -0.9248249670672056 Energy: -0.6744459573575345 Energy: -1.1031286008862098 minimum gb energy = -1.4940721620163884 eV minimum distance = 2.20219627701391 Angstroms sigma value = 165 ======================================== theta = 44.41530859719298 ======================================== Energy: -0.30870463223557626 Energy: -1.105759042154148 Energy: -0.932596004841861 Energy: -1.3505711055414205 Energy: -0.8914051329170872 Energy: -0.8870319676688796 Energy: -1.2406162158364147 Energy: -1.183707695647216 Energy: -1.033216158221857 Energy: -1.0012462872371481 Energy: -1.309333021896705 Energy: -0.8806736079955478 Energy: -1.171406713434609 Energy: -0.72708312971092 Energy: -0.8726249630619062 Energy: -1.021640395792793 Energy: -1.2304879862388727 Energy: -1.2527534237565123 Energy: -1.2433760986711746 Energy: -0.9675741415470666 Energy: -1.273613807460122 Energy: -1.3751725908489842 Energy: -1.3130749129841142 Energy: -1.0784653768127512 Energy: -1.0504267505318177 Energy: -0.9810707711194334 Energy: -1.2523684077901485 Energy: -1.1225114668801304 Energy: -1.0611440662760605 Energy: -1.0408248180601902 Energy: -0.9057257152079458 Energy: -1.3981626782958643 Energy: -1.2166859656769347 Energy: -1.3117811838246234 Energy: -1.3487057822180877 Energy: -1.2833989666003993 Energy: -1.323518882034404 Energy: -0.9473942192581601 Energy: -1.0643068400379507 Energy: -1.3158052799545705 Energy: -1.2004893872266618 Energy: -1.2269304678634207 Energy: -1.3962116989127769 Energy: -1.3156557724191997 Energy: -1.4106438579071652 Energy: -1.202467414653307 Energy: -1.3971193007846763 Energy: -1.0998967695406061 Energy: -1.253539547481726 Energy: -1.3731365700582832 Energy: -1.2425068212472312 Energy: -1.161181502342778 Energy: -1.1126755179764585 Energy: -1.3337895214493076 Energy: -1.3118628925830171 Energy: -1.248226584771923 Energy: -1.1282569854337705 Energy: -1.3236275794487302 Energy: -1.3491540769374226 Energy: -1.360086092828561 Energy: -1.1840923159142591 Energy: -1.253535208179207 Energy: -1.253072093734851 Energy: -1.2140148442495744 Energy: -1.1387825107946323 Energy: -1.128585810740014 Energy: -0.9727273799773107 Energy: -1.3217618449674442 Energy: -1.3281386607395562 Energy: -1.2348224121411793 Energy: -1.1072491841015586 Energy: -1.2260580207239107 Energy: -1.1582478544634638 Energy: -1.0452743389869041 Energy: -1.1988053267269172 Energy: -1.1394382453806606 Energy: -1.0876814738318132 Energy: -1.2907049918604876 Energy: -1.4493025262659733 Energy: -1.131614021629982 Energy: -0.9713934768880572 Energy: -1.1668551338315394 Energy: -1.265260191347377 Energy: -1.1875486727308608 Energy: -1.0704893999922 Energy: -0.9787300126933245 Energy: -1.3172233192340266 Energy: -0.8415878507341634 Energy: -0.9143626853599404 Energy: -1.053401865506187 Energy: -1.2224468971788267 Energy: -0.9756264007502894 Energy: -1.2571276988850064 Energy: -1.1924071755476473 Energy: -0.9833349563101121 Energy: -1.2957633263911963 Energy: -1.2577153895032909 Energy: -0.753378032218921 Energy: -1.0672321086150744 Energy: -1.2627305852092392 Energy: -1.3090337747284804 Energy: -1.180839544804017 Energy: -1.1738267306035604 Energy: -1.1134087481754054 Energy: -1.2171822985265235 Energy: -1.3511536374510893 Energy: -1.3992452592181757 Energy: -0.999511244554409 Energy: -0.9955081695971911 Energy: -1.2467474230499282 Energy: -1.2779248218960957 Energy: -1.2004764529585745 Energy: -1.1809606943731359 Energy: -0.9426681535093291 Energy: -1.2846119173746804 Energy: -1.027327360438086 Energy: -1.3303769459004677 Energy: -1.2208488170617398 Energy: -1.174893491053272 Energy: -1.446809966772005 Energy: -1.080505887694589 Energy: -1.3835459568376247 Energy: -1.1024044765445784 Energy: -1.1262335886463468 Energy: -1.438155217319808 Energy: -1.2007455183109104 Energy: -1.1714135659019358 Energy: -1.2955960451253532 Energy: -1.1697778936307537 Energy: -1.440218260202906 Energy: -1.2187341454528966 Energy: -1.217004301867395 Energy: -1.386329315911467 Energy: -1.2983021505212828 Energy: -1.3397574001259445 Energy: -1.3021931270068594 Energy: -0.8004807702838447 Energy: -1.1328172842194337 Energy: -1.3538915966063074 Energy: -1.201820874114672 Energy: -1.0850985199711896 Energy: -1.2856092187283834 Energy: -1.3943122725009935 Energy: -1.447387760024203 Energy: -1.077832841446785 Energy: -1.030289958126582 Energy: -1.1603652492034855 Energy: -1.161857265177039 Energy: -1.2731232849297238 Energy: -1.3218805315447062 minimum gb energy = -1.4493025262659733 eV minimum distance = 2.25065573335911 Angstroms sigma value = 41 ======================================== theta = 52.20027756457278 ======================================== Energy: -1.8972466587930494 Energy: -2.0024425863358073 Energy: -1.9415612389523274 Energy: -1.9951545278300529 Energy: -2.096278438882566 Energy: -1.6809964958145254 Energy: -1.878856515078866 Energy: -1.774380112405944 Energy: -1.9241143276976622 Energy: -2.1744982480164117 Energy: -1.9609019845648772 Energy: -1.9475494608980757 Energy: -2.0574254219589037 Energy: -1.7062844677904667 Energy: -1.618910827049563 Energy: -1.729886597129262 Energy: -1.8735393135393534 Energy: -2.323317045421493 Energy: -1.8427207769848535 Energy: -1.8155959865057452 Energy: -1.9643154075964944 Energy: -1.9804353567174091 Energy: -2.0221216804229156 Energy: -2.0445071829664667 Energy: -1.8616947396786254 Energy: -2.2715922108003226 Energy: -2.2170458356761813 Energy: -2.177770220022394 Energy: -1.8895543600360598 Energy: -1.902587920375493 Energy: -1.8991747683466835 Energy: -2.2222976522260933 Energy: -2.2044658436096314 Energy: -2.223000710120463 Energy: -2.0715118727572093 Energy: -2.059811854140416 Energy: -2.3625770228546044 Energy: -1.888176392521786 Energy: -2.299229865766484 Energy: -2.226249379602734 Energy: -2.1094981104625483 Energy: -2.197903511322392 Energy: -2.1354227581494936 Energy: -1.8743517021044516 Energy: -2.126054638613413 Energy: -1.7953465817211638 Energy: -2.184262399387194 Energy: -2.3044480403328578 Energy: -2.0384548193368923 Energy: -2.032616258482568 Energy: -1.9694183332906248 Energy: -1.9284671105553735 Energy: -2.1036584629914556 Energy: -2.1976686605531386 Energy: -2.350983433614293 Energy: -1.7571243592871333 Energy: -2.0540564079107884 Energy: -2.2842327018226003 Energy: -2.1303134120475806 Energy: -2.003723325151031 Energy: -2.025861936151096 Energy: -2.3104500318738617 Energy: -2.3937503599077257 Energy: -1.9745094359714552 Energy: -2.0183955238687945 Energy: -1.9408348404264435 Energy: -2.122098522933502 Energy: -2.0416387794933044 Energy: -1.8489933900508617 Energy: -2.3454340254896793 Energy: -1.9090577544164324 Energy: -2.0779013589792585 Energy: -1.516021763794024 Energy: -1.9383298105382323 Energy: -2.2037114284072934 Energy: -1.7420118244043066 Energy: -1.7219500977483067 Energy: -1.7512709106669986 Energy: -2.11862732536584 Energy: -2.015298035382048 Energy: -2.2583331023749795 Energy: -2.048034544614472 Energy: -1.8250362652081478 Energy: -1.9698672645347344 Energy: -1.8994168195766528 Energy: -1.4078241194870367 Energy: -2.2527934279885002 Energy: -2.1781976925894266 Energy: -1.5701660603057 Energy: -2.245456310942611 Energy: -1.9997661440491012 Energy: -2.1507977400744047 Energy: -2.244316334050655 Energy: -2.2556947689685627 Energy: -1.9144277096066615 Energy: -2.1735291199403575 Energy: -1.7765400899684287 Energy: -2.360297838981145 Energy: -1.9574414803816715 Energy: -1.9080288186964445 Energy: -2.0478658872416062 Energy: -2.381154093775919 Energy: -2.3269336475844833 Energy: -2.2727039446004613 Energy: -2.1572625665295377 Energy: -2.261245145887457 Energy: -2.2995834783361473 Energy: -2.108568720139757 Energy: -2.0143498349549764 Energy: -2.0942143306959653 Energy: -1.8357941956501622 Energy: -2.097154134574345 Energy: -1.9981876401356946 Energy: -2.1722069281560086 Energy: -2.2237894857825244 Energy: -2.388670485534563 Energy: -2.2112842672035318 Energy: -2.3109869905542024 Energy: -2.2159213176783528 Energy: -2.1194185929893687 Energy: -1.7869733225427165 Energy: -2.2817523698686193 Energy: -2.0854452985037053 Energy: -1.8714037952281104 Energy: -2.2032450091610922 Energy: -1.9407618073727635 Energy: -2.0312548706069937 Energy: -2.2052969811809673 Energy: -1.9021382102011946 Energy: -2.1799694374264442 Energy: -2.116372171860358 Energy: -2.2430897098497895 Energy: -1.7819239642796114 Energy: -1.97646174865164 Energy: -2.197688741274495 Energy: -1.9187668303627399 Energy: -1.7393206620278485 Energy: -2.048466178443423 Energy: -1.6520599410383265 Energy: -2.066803740549002 Energy: -2.039680042889558 Energy: -2.158742448939889 Energy: -1.8484288775765383 Energy: -2.068504803213451 Energy: -1.8770841034517591 Energy: -1.8130387787371463 Energy: -1.6776611866354114 Energy: -1.9647538432809117 Energy: -2.1170402454843074 Energy: -1.8028855757119908 Energy: -1.5031239819864644 Energy: -2.1494496961980345 Energy: -2.0264183277861543 Energy: -1.8786657576282249 Energy: -2.1000136327313546 Energy: -2.000581725109155 Energy: -2.0394469275936213 Energy: -2.1168738021753217 Energy: -2.043417602438961 Energy: -2.029043178275944 Energy: -2.1123398013374706 Energy: -2.15137788769837 Energy: -2.2188484309154832 Energy: -2.2028225428855963 Energy: -2.319381027943141 Energy: -2.038787122450475 Energy: -2.2162209012914547 Energy: -2.350270829780024 Energy: -1.9084049841986996 Energy: -2.1124237371786645 Energy: -2.1530098494045604 Energy: -1.917570029237935 Energy: -2.004622643132689 Energy: -2.0011878101062637 Energy: -2.1226170920670757 Energy: -2.366674562232151 Energy: -2.2364480018507096 Energy: -2.1079289649371185 Energy: -2.2503268449979346 Energy: -2.082544901412265 Energy: -2.248768171482123 Energy: -2.2583193343941566 Energy: -2.102734650761151 Energy: -2.063656138566685 Energy: -2.0440625394101994 Energy: -2.0803937314163155 Energy: -2.0208006892238704 Energy: -2.1330762273225914 Energy: -2.06425751158025 Energy: -2.078882820648101 Energy: -1.7398956337832852 Energy: -2.0174918056888997 Energy: -1.6837210858516547 Energy: -2.001354301254673 Energy: -2.25847932055136 Energy: -2.085229108675261 Energy: -2.1089609217724137 Energy: -2.128078415508329 Energy: -1.9954397165307296 Energy: -2.0271811892597285 Energy: -2.005872358524229 Energy: -1.9630070847497234 Energy: -2.0810349331603892 Energy: -1.9276260083703356 Energy: -1.8523982353908355 Energy: -1.862603332173907 Energy: -1.9917147481536817 Energy: -2.1933790162831666 Energy: -1.5305334898510425 Energy: -1.8634367191216246 Energy: -1.8426455122406311 Energy: -2.182819685711088 Energy: -2.235907261714272 Energy: -1.8988027671261214 Energy: -2.0707880746384197 Energy: -1.8691411652081473 Energy: -2.109310980656216 Energy: -1.834516600020698 Energy: -1.8637466651964254 Energy: -2.1127683110521067 Energy: -2.166495684091274 Energy: -2.0083099489116747 Energy: -1.7317937096599898 Energy: -2.0782905747871943 Energy: -2.3535931373554266 Energy: -2.133369036271749 Energy: -2.2554774747771704 Energy: -2.026982386420746 Energy: -2.147527288999316 Energy: -2.0812617018727644 Energy: -1.8360481459076787 Energy: -2.1708323913906202 Energy: -1.705865230228653 Energy: -1.83570662343454 Energy: -2.1202107300586994 Energy: -1.9166787485294183 Energy: -2.189960122368246 Energy: -2.124356882103025 Energy: -1.963160874798556 Energy: -2.044748667059976 Energy: -1.7787418834972404 Energy: -2.0984219383885327 Energy: -2.1272911438784434 Energy: -1.4624074093450148 Energy: -1.9318804637032914 Energy: -1.8887152390750213 Energy: -1.900503235450393 Energy: -2.261430315667843 Energy: -2.281016743561402 Energy: -2.295442613086933 Energy: -1.9650534240239257 Energy: -2.122965453926839 Energy: -1.9223341542813641 Energy: -2.250500931882952 Energy: -2.1649316287164244 Energy: -2.094658530797917 Energy: -1.7413377175373952 Energy: -2.004337985544875 Energy: -1.8725399590260523 Energy: -2.1090654973001244 Energy: -1.7281754928656452 Energy: -1.9747132547574198 Energy: -1.8260523497542096 Energy: -1.9208138223970137 Energy: -1.830241641397315 Energy: -1.8365214238616772 Energy: -2.2078812995829775 Energy: -2.288497581033658 Energy: -2.1767280269996108 Energy: -1.7522953026027852 Energy: -1.6573029035757278 Energy: -2.1151893297898563 Energy: -1.9768675386111285 Energy: -1.9739656828254168 Energy: -2.3520388472929112 Energy: -1.9098923427241545 Energy: -1.7972316517147653 Energy: -1.8951065888133327 Energy: -1.8951673524423251 Energy: -1.8810923579060572 Energy: -2.026240945679191 Energy: -2.0320351783054513 Energy: -2.1537558979782627 Energy: -2.324691371297615 Energy: -2.144604031199132 Energy: -2.2755951110793555 Energy: -1.961435476161467 Energy: -2.16717061658389 Energy: -2.1274508211944276 Energy: -2.081071964976198 Energy: -2.1135825930316945 Energy: -2.101952415115131 Energy: -2.1198888310172257 Energy: -2.347534362041322 Energy: -2.0701732112229947 Energy: -2.299821320388037 Energy: -2.2872269126313616 Energy: -2.2840795822096593 Energy: -2.135813664892798 Energy: -2.189157205120785 Energy: -2.2102958746023176 Energy: -2.168559960099342 Energy: -2.1007289046156585 Energy: -2.0907620137784844 Energy: -2.0102547212064 Energy: -1.8073450565906302 Energy: -2.297370889026708 Energy: -1.9889650333616857 Energy: -2.2064951789827925 Energy: -2.2033293990057388 Energy: -2.1344944973388067 Energy: -2.231166700816861 Energy: -2.1252901410982297 Energy: -1.9482904914548498 Energy: -2.3356214416090917 Energy: -1.8773138932754265 Energy: -2.2063521194177 Energy: -1.9267341700503677 Energy: -1.8274587545083045 Energy: -1.8959155208806284 Energy: -1.917816042431082 Energy: -1.9583196779585152 Energy: -2.0965610620379387 Energy: -1.573194743550713 Energy: -1.9984885574720204 Energy: -1.765021896202327 Energy: -2.229873578386831 Energy: -2.0367853261905235 Energy: -1.945186926615238 Energy: -2.17911147294104 Energy: -2.3660806999544945 Energy: -2.0062369362548433 Energy: -1.9632767534604822 Energy: -1.6013718280541787 Energy: -1.7665183184397588 Energy: -2.193913818241281 Energy: -1.9205213241752623 Energy: -1.9618327880554736 Energy: -2.030806054391647 Energy: -1.8666717717596375 Energy: -2.032441069614392 Energy: -1.9269247641871026 Energy: -1.8157078642244635 Energy: -2.215899369582278 Energy: -2.166508793921205 Energy: -1.7756886253705118 Energy: -1.9897987961177772 Energy: -2.283873664981207 Energy: -1.9659907561960308 Energy: -2.1553696036404584 Energy: -2.3472667075074636 Energy: -2.075956577259078 Energy: -2.179578895984968 Energy: -2.0184137997097 Energy: -2.36696654342892 Energy: -1.7328785082303058 Energy: -2.2512523379258513 Energy: -2.2348367463633156 Energy: -1.835136319068298 Energy: -2.2692909931052974 Energy: -2.248885212638887 Energy: -2.060154193617136 Energy: -2.4138698378523356 Energy: -2.3237227465007755 Energy: -2.4109453363771705 Energy: -1.9840091084813174 Energy: -1.8929504304396862 Energy: -2.3183552253674864 Energy: -2.131098468254023 Energy: -2.1081852236056426 Energy: -2.098424663157685 Energy: -1.9675971006787494 Energy: -2.3531497780189197 Energy: -2.378789219467685 Energy: -2.227440038256819 Energy: -2.1313101058664317 Energy: -2.1834274242057687 Energy: -2.1368131747509644 Energy: -2.113165868710792 Energy: -1.8269646149916576 Energy: -2.1026440322532207 Energy: -1.971870089570457 Energy: -2.174633331782554 Energy: -2.192886205504791 Energy: -2.0248072660217957 Energy: -1.9473536292423281 Energy: -2.320464588245619 Energy: -2.149557510333606 Energy: -2.2563333458719455 Energy: -1.8961008348820496 minimum gb energy = -2.4138698378523356 eV minimum distance = 2.24113731524837 Angstroms sigma value = 185 ======================================== theta = 62.96430821058772 ======================================== Energy: -0.2259410155298383 Energy: -1.3500702381479375 Energy: -1.78236333167254 Energy: -1.4901865462201802 Energy: -1.7569009318569013 Energy: -1.7346945248339605 Energy: -2.063064086430322 Energy: -1.674518833586397 Energy: -1.6809172183318482 Energy: -1.1131955698589582 Energy: -1.707462246685537 Energy: -1.8178499578816245 Energy: -0.8755136763359325 Energy: -0.7258148921567315 Energy: -0.7553614961047511 Energy: -1.5599301844236968 Energy: -1.6524282540471358 Energy: -2.1681869990554596 Energy: -1.5690818294665467 Energy: -1.7007948744156862 Energy: -1.5902867270091139 Energy: -1.8117448012664896 Energy: -1.6543477825801294 Energy: -1.6549131167448266 Energy: -1.3349365655158962 Energy: -1.233443823862652 Energy: -1.1737796537732264 Energy: -1.1656548215493265 Energy: -1.4452592090620946 Energy: -1.436069778605729 Energy: -1.2851522149452912 Energy: -1.1898401986405143 Energy: -1.5471662739261913 Energy: -1.811611178299811 Energy: -1.664807484496871 Energy: -1.8060093164397688 Energy: -1.920797238530815 Energy: -1.447685432916195 Energy: -1.397767934386948 Energy: -1.185734634111801 Energy: -2.0255541839002973 Energy: -1.7527915761388237 Energy: -1.3295220630851163 Energy: -1.2421697473898439 Energy: -1.0885361189943281 Energy: -1.7854289505850212 Energy: -2.050410791364404 Energy: -2.0468469925910857 Energy: -1.4324521562948656 Energy: -1.7396949812579277 Energy: -1.6284049398425675 Energy: -1.5122919281350664 Energy: -1.7382909467637808 Energy: -1.8075302471866697 Energy: -2.071202944145823 Energy: -1.4654137405248198 Energy: -1.3080162289834076 Energy: -1.2004416206298083 Energy: -1.076165749756396 Energy: -1.1833273102416666 Energy: -1.077721136861087 Energy: -0.7482303531727956 Energy: -1.3449088744967523 Energy: -1.3970983597437532 Energy: -1.7235514935561906 Energy: -1.6589427018970788 Energy: -1.6997998284454294 Energy: -1.5535685906671715 Energy: -0.6435808255426068 Energy: -1.5129585840838804 Energy: -1.688828908617331 Energy: -1.7168553308842112 Energy: -1.0533921519797689 Energy: -1.1785422095371239 Energy: -1.1706549710351566 Energy: -1.2823996922580239 Energy: -1.3397272992476243 Energy: -1.8842072423625205 Energy: -1.8001437017623727 Energy: -1.832026694568266 Energy: -1.4792546943207183 Energy: -2.107120029489015 Energy: -1.4891172560868826 Energy: -1.8901703859341605 Energy: -2.1032204456341494 Energy: -1.5779553211300053 Energy: -1.2260781511730119 Energy: -1.185045945235692 Energy: -1.4632838312725296 Energy: -1.4636370509003387 Energy: -0.9240046891701003 Energy: -1.173954009442821 Energy: -1.6321660554181812 Energy: -1.5854630923228947 Energy: -1.834677392607967 Energy: -1.8040650506368994 Energy: -1.5030602927038843 Energy: -1.492014292564672 Energy: -1.5760856569079882 Energy: -1.164207562877545 Energy: -1.5913305306926975 Energy: -1.616480398905036 Energy: -1.3697463564388659 Energy: -1.074765281746201 Energy: -1.08932510544678 Energy: -1.561398440835455 Energy: -0.837113636569027 Energy: -1.9268097756853533 Energy: -1.8512035413092491 Energy: -1.649203310014109 Energy: -1.5656273780994343 Energy: -1.706260042532164 Energy: -2.130367820116899 Energy: -1.7563324548795893 Energy: -1.6691392173880215 Energy: -1.6865823808573128 Energy: -0.9514038462468319 Energy: -1.074559552780606 Energy: -1.3563917073264422 Energy: -1.5074015663748943 Energy: -0.5469071014301522 Energy: -0.9838088147558345 Energy: -1.1685705542102696 Energy: -1.6391961645992232 Energy: -2.0840729010191557 Energy: -1.7178553870196664 Energy: -1.7400340174931692 Energy: -1.6694342433129044 Energy: -1.702113806511955 Energy: -1.2779769743419986 Energy: -1.5776183218307167 Energy: -1.6845234753891896 Energy: -1.6181354964323675 Energy: -1.0121205591737965 Energy: -1.264182679557749 Energy: -1.3528626096320517 Energy: -1.4438718553012237 Energy: -1.596977624870548 Energy: -1.6439433253240654 Energy: -1.9667874674411405 Energy: -1.8593887709033836 Energy: -1.6882533884824302 Energy: -2.014310102295437 Energy: -1.8388344712134836 Energy: -1.619707224745107 Energy: -1.532367050641673 Energy: -1.6555163033322977 Energy: -1.1897970241985818 Energy: -1.1908783137628831 Energy: -1.719685695118283 Energy: -1.4672206422913172 Energy: -1.090234038409666 Energy: -1.8052659891211305 Energy: -2.1747856873759885 Energy: -1.4595079612634765 Energy: -1.635896725908546 Energy: -1.5812025832333862 Energy: -2.03575715524822 Energy: -1.6773324534490635 Energy: -1.1811360801222959 Energy: -2.04895266266674 Energy: -1.9860753897446992 Energy: -1.7038122269184273 Energy: -1.4274134257314641 Energy: -0.7425601539294071 Energy: -0.9186509896438518 Energy: -1.4762117357586386 Energy: -1.567191948777757 Energy: -1.643426490755417 Energy: -1.7791949949845391 Energy: -1.4749296820573528 Energy: -1.7098763398176753 Energy: -1.7747479964302106 Energy: -1.7661829544464303 Energy: -2.024638268009227 Energy: -1.6259458686902124 Energy: -1.5117875030732832 Energy: -0.9342762647830218 Energy: -0.6135064981670165 Energy: -1.3331839473297358 Energy: -1.1473384044015975 Energy: -1.196996234606941 Energy: -1.2396456544336363 Energy: -1.4616148496160268 Energy: -1.562497975539551 Energy: -1.4315636153522548 Energy: -1.5636986306713885 Energy: -1.7261338999914544 Energy: -1.4541576568614436 Energy: -1.3369955040897354 Energy: -1.9260931754189647 Energy: -2.110024148462384 Energy: -1.5142122851307016 Energy: -1.3438062747053665 Energy: -1.1914141325302048 Energy: -1.29812791091542 Energy: -1.1634429312320669 Energy: -1.8078859263755662 Energy: -1.776536887425418 Energy: -1.5457965183883378 Energy: -1.5446042972378617 Energy: -2.0511978874438355 Energy: -1.4522132389417701 Energy: -1.430706563712601 Energy: -1.5839318861402893 Energy: -1.4531278782086536 Energy: -1.1671655895267292 Energy: -1.1874519361869782 Energy: -1.2927081794616677 Energy: -1.5444341144262266 Energy: -1.4964112850100435 Energy: -1.0179065605726076 Energy: -1.7037085348212604 Energy: -1.0705995595454387 Energy: -1.7703000117655068 Energy: -1.5590755344121872 Energy: -1.5081394457766604 Energy: -1.570152317257623 Energy: -1.6000504796874537 Energy: -1.4349757701466428 Energy: -1.6964914411800107 Energy: -1.6233877776696322 Energy: -1.625587545091878 Energy: -0.5608423887468682 Energy: -1.1242390373018765 Energy: -0.7598365237582057 Energy: -1.2715591906197767 Energy: -1.7522409090298838 Energy: -1.7664681627504466 Energy: -1.8101561344617296 Energy: -1.4081105070640056 Energy: -1.7078363702259913 Energy: -1.5477160136192214 Energy: -1.7881154814473712 Energy: -1.8248872718056734 Energy: -1.5671085551571011 Energy: -1.28243212821773 Energy: -0.8190845460280141 Energy: -0.7583982960109077 Energy: -1.0472957009500172 Energy: -0.9943721044438084 Energy: -1.2679310396545598 Energy: -1.5002624973602723 Energy: -1.4709175734036812 Energy: -1.4788851881211076 Energy: -1.7260748120454616 Energy: -2.0452345217693515 Energy: -1.4875946372670448 Energy: -1.6691489718765995 Energy: -1.5223453706898418 Energy: -1.6106199937907062 Energy: -1.7173962840428891 Energy: -1.5264974983315356 Energy: -1.7306558308678004 Energy: -1.1819837270605853 Energy: -0.9857965318877021 Energy: -1.2058175126265187 Energy: -1.3567965860081346 Energy: -1.6881958660577125 Energy: -1.879923204198271 Energy: -2.0242956909689402 Energy: -1.6726588815445556 Energy: -1.6757103764265588 Energy: -1.6361937820635164 Energy: -1.7620953488536824 Energy: -1.6203814538714771 Energy: -1.5836260844869723 Energy: -1.257506239018275 Energy: -1.0885058860392949 Energy: -1.2039136902415433 Energy: -1.4442415894431646 Energy: -1.1159499574618108 Energy: -1.0788200776924295 Energy: -1.5457709128623236 Energy: -1.4391725177908241 Energy: -1.5203834967172511 Energy: -1.717722488388539 Energy: -2.0077411813028556 Energy: -1.7197657478342172 Energy: -1.6405814439483093 Energy: -1.5045650625886322 Energy: -1.643403399012968 Energy: -1.0778285938452743 Energy: -1.8886009265951178 Energy: -1.3939535220452122 Energy: -0.6373491519837183 Energy: -1.586563130172091 Energy: -1.6752135287136927 Energy: -1.6844026592082133 Energy: -2.0537481321900817 Energy: -1.3227124999348128 Energy: -1.4350745572763148 Energy: -1.6270379751207806 Energy: -1.5526580728421258 Energy: -1.753153402105871 Energy: -1.5302156998986454 Energy: -1.500705683899772 Energy: -1.1791611358607843 Energy: -1.210461021452194 Energy: -1.2697208036903687 Energy: -1.6630347172038462 Energy: -1.2051240261429594 Energy: -1.1882514979714107 Energy: -1.1747424187313922 Energy: -1.6498928517456488 Energy: -1.7468190282296987 Energy: -1.608786887112239 Energy: -1.7873074638438722 Energy: -1.6032250490001794 Energy: -1.3689858778060018 Energy: -1.6301274558240229 Energy: -1.7324778603435882 Energy: -1.8320645786990115 Energy: -1.5674171389963214 Energy: -1.2446014829782346 Energy: -1.1875211318454604 Energy: -1.0943780627054163 Energy: -1.8246117832183089 Energy: -2.100853490767936 Energy: -1.7677729102874977 Energy: -0.8869764416561082 Energy: -1.596790667315586 Energy: -1.8019066140541569 Energy: -1.4855418118729398 Energy: -1.5114726247503825 Energy: -1.59996489618637 Energy: -1.652378586664066 Energy: -1.0697569851856525 Energy: -1.1463729318424172 Energy: -1.1271478295017485 minimum gb energy = -2.1747856873759885 eV minimum distance = 2.29477939566034 Angstroms sigma value = 33 ======================================== theta = 69.97282751604145 ======================================== Energy: -0.4843806518522391 Energy: -0.8986796502844993 Energy: -1.0310807132842712 Energy: -0.8563957339363869 Energy: -0.9686100386398245 Energy: -1.0988216821621495 Energy: -0.9149669031111042 Energy: -1.050408064317152 Energy: -0.981308494497809 Energy: -0.9572545110673814 Energy: -1.20574451406927 Energy: -0.7839425768374965 Energy: -1.0216720419843777 Energy: -0.9757035470773646 Energy: -0.9712810918362239 Energy: -0.9901730939150727 Energy: -1.274276506649716 Energy: -0.9084719082796276 Energy: -1.0349485729098498 Energy: -1.350282047599908 Energy: -1.4509957475104136 Energy: -1.1123562467292099 Energy: -0.990971470845771 Energy: -1.3410575315634234 Energy: -0.8216544095597457 Energy: -1.605572064330966 Energy: -1.0582591224646165 Energy: -1.0959092444320129 Energy: -1.7558328564880665 Energy: -1.4011645340007173 Energy: -1.176396189441179 Energy: -1.0876062274633536 Energy: -1.5200668340867656 Energy: -1.7480107939454936 Energy: -1.4626538705374643 Energy: -1.1816577843545286 Energy: -1.049215928012637 Energy: -1.2205610442863914 Energy: -1.5595228843313667 Energy: -1.5268370971483611 Energy: -1.3141970200689757 Energy: -1.2770747621570062 Energy: -1.0215794564956187 Energy: -1.153398772106196 Energy: -0.9858813654703081 Energy: -1.0562865557456587 Energy: -1.0613447202365969 Energy: -0.9782699404772655 Energy: -1.1573810026487532 Energy: -2.1181713558975956 Energy: -0.9621941071557913 Energy: -0.9439403550536116 Energy: -1.078499416759675 Energy: -0.89375108089208 Energy: -1.0107791732747906 Energy: -0.9268737378268793 Energy: -1.0762020226364977 Energy: -0.9974618945224218 Energy: -0.7338522700451254 Energy: -0.7345375206812869 Energy: -1.0650438281239893 Energy: -1.068269195345411 Energy: -1.090579178617 Energy: -1.028205417840871 Energy: -1.1792688186611653 Energy: -1.2969449978567433 Energy: -1.3344870468613779 Energy: -1.2973350932243872 Energy: -0.9806112511288533 Energy: -1.0870030963075077 Energy: -1.2408480419399295 Energy: -1.4085794344247133 Energy: -1.1133656089220667 Energy: -1.3242411648200392 Energy: -1.220942657627237 Energy: -1.2263185664719105 Energy: -1.316737935917896 Energy: -1.1250539725585347 Energy: -1.1747936507058807 Energy: -1.0775912794488764 Energy: -1.3549207376001036 Energy: -1.0601537745565301 Energy: -1.4029678430393768 Energy: -1.1702243626840965 Energy: -1.2267156126913696 Energy: -1.1725325369295356 Energy: -1.1479777277092724 Energy: -1.3238586455025656 Energy: -1.3251317666820355 Energy: -1.026835444282533 Energy: -1.027256089563364 Energy: -1.0334187729805264 Energy: -0.879554559747805 Energy: -0.9824555761481987 Energy: -0.9262463730375289 Energy: -1.079675227610658 Energy: -1.2225085679199883 Energy: -1.1956532385561374 Energy: -1.3925999812916878 Energy: -1.0279609960457947 Energy: -1.011862734794235 Energy: -1.245612521137143 Energy: -1.0640701757708069 Energy: -0.7594987143827442 Energy: -0.8301047866288204 Energy: -1.0751937941596335 Energy: -0.7942589069240568 Energy: -1.1175859395542584 Energy: -0.9101309699373691 Energy: -1.2522655856394103 Energy: -0.9979559855798424 Energy: -1.2593622141570049 Energy: -1.198772481304063 Energy: -1.3513465202387356 Energy: -0.980744673380452 Energy: -1.0080449746176714 Energy: -0.7703629972194708 Energy: -0.9832843371221988 Energy: -1.006876263149494 Energy: -1.129271434833812 Energy: -1.1832191581174984 Energy: -1.116888817332401 Energy: -1.624330850581446 Energy: -1.3649170936599293 Energy: -1.129591891892532 Energy: -0.9940184078382502 Energy: -1.0507887280737531 Energy: -1.0144267851792552 Energy: -0.9697720074149929 Energy: -1.7338208497051601 Energy: -1.0496897098645357 Energy: -1.18668509401906 Energy: -1.338379606080949 Energy: -1.1219449958273489 Energy: -1.0625452816843968 Energy: -1.2297063418447995 Energy: -1.2250124677186982 Energy: -1.176772989907314 Energy: -1.0460287918978801 Energy: -1.3417071699714627 Energy: -1.109167616342662 Energy: -0.756005296709347 Energy: -1.4515838236744163 Energy: -1.0696928527572553 Energy: -1.1066682783478157 Energy: -1.170163502973002 Energy: -1.155067726871142 Energy: -1.0334972137430425 Energy: -0.8601163179649305 Energy: -0.8787566507328114 Energy: -1.053146896017234 Energy: -0.7825353764575209 Energy: -0.6971737289891083 Energy: -0.9367078706848523 Energy: -0.9239653547124972 Energy: -1.0986793963403985 Energy: -0.8542858867993938 Energy: -1.0760438088597217 Energy: -1.1631693778289027 Energy: -0.9791632222684872 Energy: -0.8445956177409445 Energy: -1.2902658472104098 Energy: -0.6858443209440827 Energy: -0.9381712640836044 Energy: -1.0606866826145573 Energy: -1.035343446169579 Energy: -1.4569093142029403 Energy: -1.4196915702419668 Energy: -1.7477464943742158 Energy: -0.893468145237213 Energy: -1.3326378234343084 Energy: -1.212246021769596 Energy: -1.1607757614271315 Energy: -1.1716601777168183 Energy: -1.2667373380682103 Energy: -1.1519496512623952 Energy: -1.1302644599204048 Energy: -1.2892629941723046 Energy: -1.2814998382031249 Energy: -1.0730805007872513 Energy: -1.3139176904105199 Energy: -1.0866180137202759 Energy: -1.6548913001235874 Energy: -0.9015438259553291 Energy: -1.007771342381836 Energy: -1.4247187226056055 Energy: -1.1623319617947556 Energy: -1.2184713457461247 Energy: -1.1033868353606902 Energy: -1.1187190582036006 Energy: -1.153147860235217 Energy: -1.0409752785686417 Energy: -1.219655463849014 Energy: -0.9299664427710367 Energy: -0.9689714150776507 Energy: -0.9943508635733721 Energy: -0.9027427377058708 Energy: -1.1154753472947243 Energy: -1.2553676608454745 Energy: -1.4850369634886504 Energy: -0.8834969063760701 Energy: -0.9150064548853725 Energy: -1.7900780233637004 Energy: -1.0592041774524248 Energy: -0.9599192350485674 Energy: -0.9705198872997688 Energy: -1.662043608423802 Energy: -0.8887725513662924 Energy: -0.8665558395425329 Energy: -1.0687666579460144 Energy: -0.8104753631738935 Energy: -1.0193952786929532 Energy: -1.0633731150193007 Energy: -1.0080721017864616 Energy: -1.1276176562741977 Energy: -1.061344585076382 Energy: -1.3445588269781144 Energy: -0.8605117952994008 Energy: -1.115697392207069 Energy: -0.9931084615357902 Energy: -1.418470186107441 Energy: -1.1592121415555743 Energy: -1.0755324517473905 Energy: -1.596694580947354 Energy: -1.0922180956249818 Energy: -1.3474312113431732 Energy: -1.317323623261681 Energy: -1.0482559965058853 Energy: -1.334824122917483 Energy: -1.6721688607140288 Energy: -1.4759779848281425 Energy: -1.0098749607028012 Energy: -1.4245634860851355 Energy: -1.6049905265532292 Energy: -1.2078990996270025 Energy: -1.2030445850408968 Energy: -1.065178667478146 Energy: -1.1049048912709099 Energy: -1.0757725329847956 Energy: -1.2765118195630105 Energy: -1.0947418495669738 Energy: -1.0129497606551385 Energy: -0.8217889469405383 Energy: -0.9320341282708523 Energy: -0.8859859190363563 Energy: -1.151739216915343 Energy: -1.0392128031801784 Energy: -1.1712061642174498 Energy: -1.0341350182748537 Energy: -1.1399366532448907 Energy: -0.9654903900835311 Energy: -1.0271736478467064 Energy: -0.778147930529926 Energy: -0.998242923293629 Energy: -0.7771730686476517 Energy: -1.0973847301835629 Energy: -1.3887411323019343 Energy: -1.1825122620486161 Energy: -1.0403798749832325 Energy: -0.9045150079723433 Energy: -1.4540370659781132 Energy: -1.0908260384869484 Energy: -1.1570255350561183 Energy: -1.0451866339264897 Energy: -1.2610200112245518 Energy: -1.0419188709357101 Energy: -0.9899748788961292 Energy: -1.1922368746950527 Energy: -1.136234533834561 Energy: -0.9561487850060486 Energy: -1.390599728788741 Energy: -0.9998140512776555 Energy: -1.007040130757144 Energy: -1.0159976564201367 Energy: -1.1267447134551007 Energy: -1.374689771162947 Energy: -1.1137527805353131 Energy: -1.3484366476811456 Energy: -1.0421655067167148 Energy: -1.0060094084128752 Energy: -1.4141946979085958 Energy: -1.1950956614541814 Energy: -1.4111613920922952 Energy: -1.0634693369991481 Energy: -1.659343494977259 Energy: -1.1783323673392792 Energy: -1.0557308109795136 Energy: -0.959744663771161 Energy: -1.084089437959148 Energy: -1.1758750257259685 Energy: -0.901974082759036 Energy: -0.9117203471036318 Energy: -1.1535463829508357 Energy: -1.5115012959921676 Energy: -1.090994088282594 Energy: -1.0469312460989488 Energy: -1.162678725020406 Energy: -0.99974793808905 Energy: -0.9229314392957688 Energy: -0.9145664037687243 Energy: -0.6964973465680382 Energy: -0.919054208102939 Energy: -1.0033679053382085 Energy: -1.0070495190027806 Energy: -1.0769717689415437 Energy: -1.0694358754319535 Energy: -1.268572247872951 Energy: -1.8592435732233827 Energy: -1.1825680523827204 Energy: -0.9389643238821443 Energy: -1.4935936085912123 Energy: -1.4338350771853559 Energy: -0.9584621515616489 Energy: -0.7507993024634838 Energy: -0.9613271133512384 Energy: -1.0947374282866793 Energy: -1.0386323824744546 Energy: -1.324074735400149 Energy: -1.2381958976149658 Energy: -1.2201624390486028 Energy: -1.567163673938599 Energy: -1.2069511415989143 Energy: -1.0005483808013587 Energy: -1.5146135924506623 Energy: -1.0584932529376936 Energy: -1.2400640188116485 Energy: -1.3235047376146905 Energy: -1.0865411364987128 Energy: -1.1937261486058786 Energy: -1.2821741537810891 Energy: -1.4593031741655431 Energy: -1.1055636852717112 Energy: -0.944767508295267 Energy: -1.3066965209930286 Energy: -1.0888078248736421 Energy: -1.3713810976976772 Energy: -1.2420422341150619 Energy: -1.1800840085456688 Energy: -2.1539023903472962 Energy: -1.2762363206144969 Energy: -0.9382211026360231 Energy: -1.4228231503776918 Energy: -1.138685224636823 Energy: -1.3912630578677243 Energy: -1.0049108731084613 Energy: -0.8042169235865433 Energy: -1.3384076671767458 Energy: -0.893961886423043 Energy: -0.858388443641885 Energy: -1.238002794994482 Energy: -1.0453997600409783 Energy: -0.952020370544738 Energy: -1.1406119881462058 Energy: -2.005503872969999 Energy: -1.25561822037236 Energy: -1.1510982387329773 Energy: -0.9913432386218669 Energy: -1.1198701691710145 Energy: -0.9121170684529272 Energy: -0.8510272362916788 Energy: -1.4391767333369914 Energy: -1.1380509262031644 Energy: -1.057641330789895 Energy: -1.0041531971138624 Energy: -1.2924552013014479 Energy: -1.179409934854068 Energy: -0.9547909276318178 Energy: -1.0232644588540871 Energy: -1.2064500094994257 Energy: -0.8425148711585775 Energy: -0.9220490302801503 Energy: -2.014255726700152 Energy: -1.0809539252764133 Energy: -1.1399942807329482 Energy: -1.4019956104747087 Energy: -1.0904804666802603 Energy: -1.0674161086963148 Energy: -1.2767470482354912 Energy: -1.5170104288793604 Energy: -1.5092998600645695 Energy: -0.9803137262501348 Energy: -1.0092082654872965 Energy: -1.2725735892706667 Energy: -1.0653432343614042 Energy: -1.3187865564929693 Energy: -1.1257224568407174 Energy: -1.3563642672933096 Energy: -1.2135166601886975 Energy: -1.405581621221684 Energy: -1.0362955647749137 Energy: -1.029529733018607 Energy: -1.0715915393781075 Energy: -0.9723276278434526 Energy: -0.6875885993004852 Energy: -1.0869374546259492 Energy: -1.3073598276554266 Energy: -0.8072050210996408 Energy: -1.5983818181058584 Energy: -1.0410404963011608 Energy: -1.1359132138446473 Energy: -1.1869752036440835 Energy: -0.9824314409248196 Energy: -0.8988951714437825 Energy: -0.9064722250837418 Energy: -0.8695018012742063 Energy: -0.8763161333818579 Energy: -0.9593922071596745 Energy: -0.8440823456636487 Energy: -0.9154118695622349 Energy: -1.3484210637821168 Energy: -1.1916002876265908 Energy: -1.4194029201021519 Energy: -1.1787115130645256 Energy: -1.054531366176478 Energy: -1.090576923844418 Energy: -1.412993241289958 Energy: -1.1174327033337923 Energy: -0.9888254557918144 Energy: -0.984569026765891 Energy: -1.3533299619767205 Energy: -1.0929280159594925 Energy: -1.1018546845811428 Energy: -1.1745204695742648 Energy: -1.2020449223771656 Energy: -1.1301065669724357 Energy: -1.0416428733246028 Energy: -1.3197746105053714 Energy: -1.0471883479652786 Energy: -1.2417374131845063 Energy: -1.146056904246606 Energy: -1.1150734845433354 Energy: -1.0700394525128232 Energy: -1.3975952419116988 Energy: -1.1139814664532053 Energy: -1.1024569677521001 Energy: -0.9684054613116482 Energy: -1.2556500952587994 Energy: -1.234221371776441 Energy: -1.0861393539801467 Energy: -1.3273685241285598 Energy: -0.9473942244370742 Energy: -0.864879076292568 Energy: -1.1499598150911243 Energy: -1.001129912755138 Energy: -1.244740166931836 Energy: -1.1514207031427526 Energy: -0.9336250798486352 Energy: -1.1958007407025144 Energy: -1.1088709468779072 Energy: -0.975213256836126 Energy: -1.0200600322503106 Energy: -0.8487952043780363 Energy: -0.8196153896066097 Energy: -1.0195888227497054 Energy: -1.0793292862316821 Energy: -1.106487592361995 Energy: -1.5023797969488129 Energy: -1.5243536444726018 Energy: -1.228686067717448 Energy: -0.9294006187058421 Energy: -1.0826798137069795 Energy: -1.7177479135457219 Energy: -0.7067294576602984 Energy: -1.184933789457613 Energy: -1.0117211001078998 Energy: -1.1426850386019456 Energy: -1.059679737330532 Energy: -1.2214751764208374 Energy: -1.9700069169398395 Energy: -1.2685786020766798 Energy: -1.342334067636101 Energy: -1.3474728937014906 Energy: -1.2222894343214221 Energy: -1.1069040261603484 Energy: -0.9639374129472255 Energy: -1.0958343811103086 Energy: -1.137704032571716 Energy: -1.4299985514918658 Energy: -1.3978500976463084 Energy: -1.083038588191456 Energy: -1.164631350180013 Energy: -1.5019956063952735 Energy: -1.0672495068527956 Energy: -1.0398082885884408 Energy: -1.312934934780814 Energy: -1.0549292555750323 Energy: -0.7995712915283496 Energy: -1.2928010440192361 Energy: -1.0915498316837038 Energy: -1.2829274278161837 Energy: -1.3390733837299853 Energy: -1.0562430062829207 Energy: -1.1597220630298766 Energy: -1.0454021891647247 Energy: -1.051269647633661 Energy: -1.0676185472857136 Energy: -0.877730988185418 Energy: -0.7322890390386233 Energy: -1.1563198407000579 Energy: -1.449239221455904 Energy: -0.8382869019010861 Energy: -0.8667510878302364 Energy: -1.0311237790181276 Energy: -0.9765927422796071 Energy: -0.8614323673183852 Energy: -1.035967226640734 Energy: -1.4413638689648385 Energy: -0.702276122408951 Energy: -0.888602248489161 Energy: -1.0348725102281768 Energy: -0.8699061468796194 Energy: -0.9526119784434227 Energy: -1.2770120107532772 Energy: -1.0516988714533955 Energy: -1.253399416144413 Energy: -1.1958549595579118 Energy: -1.1813644950985407 Energy: -1.1491168881079539 Energy: -1.2437026987089956 Energy: -1.0305929677163335 Energy: -1.373342739087669 Energy: -1.095378247930275 Energy: -1.287713572229932 Energy: -1.0515285662205256 Energy: -1.108215147965751 Energy: -1.3825993938268704 Energy: -1.582540801707017 Energy: -1.1740058633698727 Energy: -1.0972880609590663 Energy: -1.0528672706190876 Energy: -1.3227638881568304 Energy: -1.2413425693824363 Energy: -1.0040880713321643 Energy: -1.0823335454677034 Energy: -0.9653872654498441 Energy: -1.3417464990589185 Energy: -1.0506775800417603 Energy: -1.1202427964314574 Energy: -1.0550151148165923 Energy: -1.1398502817005833 Energy: -1.2626085678476262 Energy: -0.8802613741820761 Energy: -1.0105318813361892 Energy: -0.9095482917776309 Energy: -0.8209976519866998 Energy: -1.0027339548126095 Energy: -1.195473071330462 Energy: -0.875322527320238 Energy: -0.9414143295659935 Energy: -1.1757920079261037 Energy: -1.0322560487367256 Energy: -1.175015455699281 Energy: -1.1751399651685976 Energy: -1.0561446669263297 Energy: -0.643814148451481 Energy: -0.7230480974644047 Energy: -0.9962972081252617 Energy: -1.0514370503715118 Energy: -1.007315538830344 Energy: -0.9040286915513895 Energy: -1.1760348307859783 Energy: -1.2202584695563679 Energy: -1.2709201900798432 Energy: -1.058793378506624 Energy: -1.1823339805410338 Energy: -1.4855723480943288 Energy: -0.9361833041399582 Energy: -1.3806858117047434 Energy: -1.3180224740956572 Energy: -1.0592998490734795 Energy: -1.3777096402829623 Energy: -1.3327880298918608 Energy: -1.0939878919150734 Energy: -1.0795442083050506 Energy: -1.5655644177443702 Energy: -1.8584691356063825 Energy: -0.9645871862070983 Energy: -1.0080622758711064 Energy: -1.1022414721500193 Energy: -0.912164025828541 Energy: -1.1403538694158724 Energy: -1.1575254109815474 Energy: -1.0592437489489097 Energy: -1.8197067224116636 Energy: -1.4085227719232367 Energy: -1.477566345075797 Energy: -1.0638244453378076 Energy: -1.262560659424088 Energy: -1.1766094748607325 Energy: -1.2230261764824206 Energy: -0.8514445566781096 Energy: -1.0018111823505755 Energy: -1.0653875335043237 Energy: -1.180173185498285 Energy: -1.1080335967015078 Energy: -1.2010823806348847 Energy: -1.0150841002024933 Energy: -0.9732992108076417 Energy: -0.9531772687956381 Energy: -0.9328992134748415 minimum gb energy = -2.1539023903472962 eV minimum distance = 2.2348021387762 Angstroms sigma value = 219 ======================================== theta = 78.46304096718453 ======================================== Energy: -0.8224482305309024 Energy: -1.9865973368340637 Energy: -1.5579884787104181 Energy: -1.4198474892680586 Energy: -1.5953626107178551 Energy: -1.5519687556424266 Energy: -1.9141913479638242 Energy: -1.9284966586978602 Energy: -1.675043532497563 Energy: -2.2208675792420953 Energy: -1.6573199293950913 Energy: -1.4621728597971588 Energy: -1.8358850671080231 Energy: -1.9351235298407736 Energy: -1.9322848305253648 Energy: -1.8122531075015973 Energy: -1.6743220398472234 Energy: -1.65759439261817 Energy: -1.9184701503473602 Energy: -1.8870167807396725 Energy: -1.8727282783324635 Energy: -2.0054372370672744 Energy: -1.5980340433755575 Energy: -1.34689644501739 Energy: -1.8110119208997908 Energy: -1.699428857300072 Energy: -1.9232770072222014 Energy: -2.03401958865365 Energy: -1.9612327661714979 Energy: -1.9404876660106303 Energy: -2.0466694864942543 Energy: -1.9904282166417016 Energy: -1.6643733612033635 Energy: -1.544598453351056 Energy: -1.9202080220000253 Energy: -1.5291867933449412 Energy: -1.9565663300101888 Energy: -1.9308134448263585 Energy: -1.933005427474668 Energy: -1.7026293222702984 Energy: -1.7817351269969974 Energy: -1.873796906857741 Energy: -2.232343792879912 Energy: -1.6694302697734305 Energy: -1.883604503528697 Energy: -1.7750959980821448 Energy: -1.9933207272380016 Energy: -1.4138541071760284 Energy: -1.509445044252785 Energy: -1.8530400868795787 Energy: -1.7547187629252616 Energy: -1.8351530968736451 Energy: -1.6024704318204137 Energy: -1.672362216030418 Energy: -1.928834790349923 Energy: -2.1689221395799825 Energy: -1.9186872380915825 Energy: -1.896608313908945 Energy: -2.0141739875313793 Energy: -1.318976910757905 Energy: -1.8670524276867437 Energy: -1.588302321296812 Energy: -1.53110108104024 Energy: -1.9038851928740643 Energy: -1.8728451517086926 Energy: -1.9371769754640091 Energy: -1.8596265455523433 Energy: -1.3715901397552845 Energy: -1.980731112784552 Energy: -1.9145183616111234 Energy: -1.8754806351082964 Energy: -1.6479344036666628 Energy: -1.9631264435520712 Energy: -2.13365529735706 Energy: -2.03744110621661 Energy: -1.7558202246567025 Energy: -1.8819541597300453 Energy: -1.8556824037702981 Energy: -1.5065672030582595 Energy: -1.4668492687448282 Energy: -1.625969523438009 Energy: -1.6819033529795724 Energy: -1.959704256901443 Energy: -1.4296930359062017 Energy: -1.5464594961501645 Energy: -1.8973832886721427 Energy: -2.268647031832236 Energy: -2.053736588557388 Energy: -1.5519736688954875 Energy: -1.7188485960939837 minimum gb energy = -2.268647031832236 eV minimum distance = 2.28792564498985 Angstroms sigma value = 15 ======================================== theta = 88.83061719438597 ======================================== Energy: -2.392809266169774 Energy: -2.1606622234783575 Energy: -2.9133760879819723 Energy: -2.6798720402615768 Energy: -2.918807295787716 Energy: -2.717720220571068 Energy: -2.761068871408809 Energy: -2.9848901588495846 Energy: -2.7804285326384623 Energy: -1.7636553563531503 Energy: -2.5365397897664934 Energy: -2.131057525866132 Energy: -2.2251820764326995 Energy: -2.3127728924954263 Energy: -1.4213850743501166 Energy: -3.020435304420326 Energy: -2.505876258408926 Energy: -2.4091664277746996 Energy: -2.5441116633056797 Energy: -2.696520536013686 Energy: -2.586345003650792 Energy: -1.7770224105833459 Energy: -2.843744807616807 Energy: -2.7776769688685445 Energy: -1.422128763022353 Energy: -2.4304642439423785 Energy: -2.3998739935491535 Energy: -2.0726759156952523 Energy: -2.10109205686125 Energy: -2.7945833560373616 Energy: -1.881767292429555 Energy: -1.9577463674269022 Energy: -2.3103478955900347 Energy: -2.806574404267875 Energy: -2.6110578211724125 Energy: -2.6592131517560618 Energy: -2.9991615635405244 Energy: -1.8254669774285572 Energy: -2.332583739543325 Energy: -2.0261214222562436 Energy: -1.883661120792282 Energy: -2.4132074430014456 Energy: -2.4733781723944848 Energy: -2.6288226918682347 Energy: -1.890471080660441 Energy: -2.41203082212003 Energy: -2.6400874307884 Energy: -2.806514598350239 Energy: -2.785844386673003 Energy: -2.7136773200937614 Energy: -2.638455359701155 Energy: -2.911654139774743 Energy: -2.724220473690319 Energy: -2.5626091483322093 Energy: -2.8939912499230513 Energy: -2.443248663653935 Energy: -1.9605124464729307 Energy: -2.673998094428501 Energy: -2.7262778269838663 Energy: -2.703731557264128 Energy: -1.9999740393011192 Energy: -1.302939160598165 Energy: -1.9248728094915966 Energy: -1.9909975318302768 Energy: -3.0623129172886765 Energy: -2.6870058168024853 Energy: -2.86503438090582 Energy: -2.792662690876789 Energy: -2.581840566829169 Energy: -1.4150563385730468 Energy: -2.7819433287333744 Energy: -2.9307021938217783 Energy: -1.4529071646502543 Energy: -2.6626498413095363 Energy: -2.598150054555214 Energy: -3.0083079898808744 Energy: -1.8062153073471392 Energy: -2.645204310371628 Energy: -2.7569758449833683 Energy: -1.9455424852487306 Energy: -2.610963917251286 Energy: -2.600249630377584 Energy: -2.908004215003823 Energy: -2.7999192082281015 Energy: -2.3947183493887576 Energy: -2.6991014021689743 Energy: -2.21878667960626 Energy: -1.188222249407043 Energy: -2.6121194275328055 Energy: -3.093900499042292 Energy: -2.2165374214883875 Energy: -1.3474181922732589 Energy: -2.0516897881028155 Energy: -2.719917833644348 Energy: -1.9250034424785745 Energy: -2.6429247181635986 Energy: -2.6956857051990935 Energy: -1.406296858766312 Energy: -2.13694096858148 Energy: -2.950400765432423 Energy: -2.579039070355843 Energy: -1.8915117660394833 Energy: -2.2515812625752574 Energy: -1.8730350836055107 Energy: -1.4275989706842873 Energy: -2.061330417581981 Energy: -2.4205320395637084 Energy: -1.936853047656936 Energy: -2.8627668525972787 Energy: -2.6902068882136816 Energy: -2.063042771072574 Energy: -2.587708607474533 Energy: -2.5988461413568538 Energy: -2.260599523658047 Energy: -1.8979802815756397 Energy: -2.3480208557968547 Energy: -2.3318986439421474 Energy: -1.4129214282895997 Energy: -2.642532631026509 Energy: -2.9283490235535634 Energy: -1.897430664560516 Energy: -2.122795287949689 Energy: -2.276739065016115 Energy: -2.7741113242225253 Energy: -2.4973523789029612 Energy: -2.7048659486105375 Energy: -3.04718064773392 Energy: -2.678556034550207 Energy: -2.6039641578269785 Energy: -2.4915625361495612 Energy: -2.703518587941466 Energy: -2.538944353383131 Energy: -2.299944266472119 Energy: -2.0276411856653014 Energy: -2.3238521663945857 Energy: -2.369700392658762 Energy: -2.395465233820874 Energy: -2.7651104239241464 Energy: -2.547159676805451 Energy: -2.6495540011881675 Energy: -2.7789046810895317 Energy: -2.764775324944623 Energy: -2.4011572157874084 Energy: -2.6963201031846067 Energy: -2.728044460418074 Energy: -2.7319648421511165 Energy: -1.3866591343373853 Energy: -2.517511991676215 Energy: -1.2378320855379197 Energy: -1.4594735793458142 Energy: -2.811096920185863 Energy: -2.715945442447322 Energy: -2.7953726862445936 Energy: -2.3406160432969263 Energy: -2.5008739053239553 Energy: -2.628253771752914 Energy: -2.3984273290696168 Energy: -2.901360735493694 Energy: -3.0177602206271255 Energy: -1.4398826755590834 Energy: -2.750984510046253 Energy: -1.9186085483199657 Energy: -2.1415426139131823 Energy: -1.8084495919710692 Energy: -2.5250170379169723 Energy: -2.6157937618013922 Energy: -2.79120645084853 Energy: -2.8743180071709897 Energy: -2.559362531433496 Energy: -2.7559072776127915 Energy: -2.9898864635033746 Energy: -2.154963767337745 Energy: -2.704053277301133 Energy: -2.4070160948075037 Energy: -1.6907098735646888 Energy: -2.1668793293553112 Energy: -2.2128938517365198 Energy: -1.8350608578083158 Energy: -2.0180575754297916 Energy: -2.4699180753890215 Energy: -1.4205704860207429 Energy: -1.438669254262676 Energy: -2.8282118898149013 Energy: -2.863379181380415 Energy: -1.876477111651512 Energy: -2.9022678966489286 Energy: -2.9031763940484088 Energy: -2.594195961431043 Energy: -1.8223926413538891 Energy: -2.8159541392875425 Energy: -1.4910949244586782 Energy: -1.9723519681207042 Energy: -2.8201997236650804 Energy: -1.7675221658479554 Energy: -1.4452620465830237 Energy: -2.6647226552021133 Energy: -2.825651439428609 Energy: -2.526604630796034 Energy: -2.766642318113547 Energy: -3.0174664951059738 Energy: -2.7322263655934282 Energy: -2.621312450817471 Energy: -2.1306917261147125 Energy: -2.3441907088401366 Energy: -2.40178860119214 Energy: -2.4805577349986554 Energy: -2.3810946459036937 Energy: -1.833372128266565 Energy: -2.205399248413463 Energy: -2.921776231319331 Energy: -2.4399497893414743 Energy: -2.6507306130487813 Energy: -2.5597659089576195 Energy: -2.1332474544892466 Energy: -2.9101215468406556 Energy: -2.4758111358274317 Energy: -2.821503698985978 Energy: -2.772752969240299 Energy: -2.371641208997268 Energy: -2.0490517273034 Energy: -2.4962237714934945 Energy: -2.6249370789251354 Energy: -2.090367508766859 Energy: -1.414866146341638 Energy: -2.039546085055335 Energy: -1.4051366902459728 Energy: -1.4057500351362238 Energy: -2.5274798435478765 Energy: -2.8214018430710914 Energy: -1.866399225235238 Energy: -2.7081873690293876 Energy: -2.7841297784816144 Energy: -1.9829692838571227 Energy: -2.1200740936403277 Energy: -3.1101479647456403 Energy: -2.1467288725224716 Energy: -2.0359783641094005 Energy: -2.6574232327522584 Energy: -2.5957680344001557 Energy: -1.971536769411305 Energy: -2.4724781299410385 Energy: -2.635132363087849 Energy: -2.9792152574715116 Energy: -2.7700845337758913 Energy: -2.74168767056357 Energy: -2.8574243776564527 Energy: -2.634629284090732 Energy: -2.2771857608767085 Energy: -2.8686427985112792 Energy: -1.3952388637999715 Energy: -2.3477215124478974 Energy: -2.4309740012552896 Energy: -2.957803868926935 Energy: -2.2635113528284156 Energy: -1.3955947165200868 Energy: -2.9621074206363205 Energy: -2.6500735465711447 Energy: -2.2885637103657026 Energy: -2.5955611316795757 Energy: -2.6227041341598727 Energy: -2.6966443920185488 Energy: -2.5884911373009722 Energy: -2.6877751434012276 Energy: -2.512780907160303 Energy: -1.457229021217093 Energy: -1.8474147905404295 Energy: -2.7040897627083935 Energy: -2.6496487317098496 Energy: -2.061423934368003 Energy: -3.061407830886622 Energy: -1.943269890167222 Energy: -1.4851092595910678 Energy: -2.568511259754322 Energy: -2.6518308414090583 Energy: -2.613598137756247 Energy: -1.410660999400798 Energy: -2.8097181289393682 Energy: -1.5211996222697057 Energy: -1.9132571321837943 Energy: -2.4345409781733864 Energy: -2.0814037658327353 Energy: -1.4081704170933558 Energy: -2.2812887778287054 Energy: -2.8057728555619477 Energy: -1.9240721184926104 Energy: -2.2532885515956456 Energy: -2.7267010976792463 Energy: -2.799081414289335 Energy: -2.8083277940603675 Energy: -2.975970498510536 Energy: -2.5225163195505327 Energy: -2.8906865068489096 Energy: -2.437066271873707 Energy: -2.6589609574393265 Energy: -2.7324035199824253 Energy: -2.3654251972922826 Energy: -1.872818841457694 Energy: -2.065464501245734 Energy: -2.8898091249629485 Energy: -2.402084990220319 Energy: -1.2631262223783328 Energy: -1.9774805924898649 Energy: -1.7568546858023268 Energy: -2.91947267950843 Energy: -2.683520513813546 Energy: -2.9233651424105855 Energy: -1.9118494685892768 Energy: -2.6666217618932984 Energy: -2.571571829725459 Energy: -2.0383981965318645 Energy: -1.836308203362823 Energy: -2.5488870308664784 Energy: -1.5822718382007352 Energy: -1.8876519326616021 Energy: -2.431720108489256 Energy: -2.5528098139659323 Energy: -1.864998913280446 Energy: -2.7111199338473475 Energy: -2.6456940519724634 Energy: -2.0718131656140053 Energy: -2.650910513641627 Energy: -2.918737945744182 Energy: -2.4591430178281413 Energy: -2.434982925734946 Energy: -2.7447819910948725 Energy: -2.775640587003042 Energy: -1.8048331943128513 Energy: -2.1877497701973456 Energy: -2.731817599347668 Energy: -2.7814690240851605 Energy: -1.6055619719038792 Energy: -1.3363835414135579 Energy: -2.73647978631888 Energy: -2.7534392585875382 Energy: -2.5286524373766572 Energy: -2.685017967108165 Energy: -2.8802243977192328 Energy: -2.3492528884785346 Energy: -2.878795559696426 Energy: -1.455034359175265 Energy: -2.3392061437957214 Energy: -1.4056298582030633 Energy: -1.9031066982828808 Energy: -2.682145908923868 Energy: -2.007769650576186 Energy: -1.5823129622368073 Energy: -2.4895312428496306 Energy: -1.924561591784572 Energy: -2.8685536195148056 Energy: -2.7413509218009042 Energy: -2.5497072200806663 Energy: -2.4725803873571457 Energy: -2.8233055982332815 Energy: -2.62621278334588 Energy: -1.5350705447541633 Energy: -2.47731602116097 Energy: -2.3458981018517435 Energy: -1.935388209737107 Energy: -2.6458726982068805 Energy: -2.600825723157971 Energy: -1.97050979629656 Energy: -1.7943037581266459 Energy: -2.4772588920859175 Energy: -2.463874199846637 Energy: -2.0937707745680028 Energy: -2.8976357914141144 Energy: -2.837091155622784 Energy: -1.4781004023227282 Energy: -2.3568683671581647 Energy: -2.563005479516816 Energy: -2.805066307482953 Energy: -1.7848942650349202 Energy: -2.2663885058407987 Energy: -1.8145276890019477 Energy: -2.4297826422128592 Energy: -2.687563959110638 Energy: -2.426215580704145 Energy: -2.7284277959691106 Energy: -2.716932298793837 Energy: -2.1601576670754787 Energy: -2.0159544318560676 Energy: -2.7309281432628887 Energy: -2.1802934705006476 Energy: -2.4912181289338937 Energy: -2.7502042610342348 Energy: -2.6601586832189508 Energy: -1.991239472115588 Energy: -2.812176714772671 Energy: -2.114328089618662 Energy: -1.3581932938305232 Energy: -2.903392513054584 Energy: -2.4675842168958777 Energy: -2.4811299981423827 Energy: -2.588117958864256 Energy: -2.571632032364126 Energy: -2.753238491194265 Energy: -2.2693114598814694 Energy: -2.9856194183879596 Energy: -1.3665037600619423 Energy: -1.4749322950328316 Energy: -2.9231864910024763 Energy: -2.5673910290523856 Energy: -2.1686613799085186 Energy: -2.3722001071946672 Energy: -2.4256481829866683 Energy: -2.5705707318453683 Energy: -2.855090676194337 Energy: -2.605866664680027 Energy: -2.664021288020328 Energy: -2.594959385550816 Energy: -2.6598709474662803 Energy: -2.871592850215107 Energy: -2.6742005387523267 Energy: -2.429402861999478 Energy: -1.631495906211492 Energy: -1.7670725367606483 Energy: -1.807836215359105 Energy: -1.7099008536701423 Energy: -2.5771913448829307 Energy: -2.730182155060561 Energy: -2.6671086883315964 Energy: -1.9320880925213464 Energy: -2.185641355719445 Energy: -2.633411963737421 Energy: -2.124250612739452 Energy: -2.7071829651931694 Energy: -2.756984362868233 Energy: -1.9919077979070032 Energy: -1.8813579828158318 Energy: -2.5486676664194854 Energy: -1.5098982520245126 Energy: -2.0651604661818923 Energy: -2.684209255932755 Energy: -2.6424316830427186 Energy: -1.4402517993790906 Energy: -2.771576896940534 Energy: -2.770800205600213 Energy: -2.285031902726238 Energy: -1.9871256625863578 Energy: -2.7538886141680434 Energy: -2.5699130043302905 Energy: -3.2924788108297607 Energy: -2.6132693235312177 Energy: -2.9248774514434106 Energy: -1.4495555448024273 Energy: -2.3229369464747744 Energy: -2.234388414922285 Energy: -1.8991564991030476 Energy: -2.3843393525940177 Energy: -2.975977084781345 Energy: -2.8572784449817132 Energy: -2.353745945655914 Energy: -2.817580209181323 Energy: -2.5597711022199356 Energy: -2.7761539079137285 Energy: -2.7120074919422965 Energy: -2.258857598553913 Energy: -2.8414688863703117 Energy: -1.5448989933696577 Energy: -1.7760974327387782 Energy: -2.78021057110752 Energy: -2.7245353939398913 Energy: -2.6488508877507972 Energy: -1.5258351735366251 Energy: -2.831718415576218 Energy: -2.385436396850177 Energy: -2.9510138445222673 Energy: -2.5260255071523954 Energy: -2.702790786803846 Energy: -1.8164771788756813 Energy: -2.539404077417534 Energy: -2.7139200840011286 Energy: -1.4592110496425212 Energy: -2.615872605034637 Energy: -1.815018227951352 Energy: -1.4374253910981336 Energy: -1.4374225806845045 Energy: -2.639045268805587 Energy: -2.6281016452211063 Energy: -2.837020188919499 Energy: -2.2487159812794757 Energy: -2.9027282358976882 Energy: -2.6198052850912514 Energy: -2.539969221773096 Energy: -2.8436475877739116 Energy: -2.760794128510408 Energy: -2.7835922541817206 Energy: -2.6533246005620064 Energy: -2.747756011022303 Energy: -2.2691721234089752 minimum gb energy = -3.2924788108297607 eV minimum distance = 2.23550378104913 Angstroms sigma value = 293 ======================================== theta = 91.16938280561406 ======================================== Energy: -1.150176989805866 Energy: -1.077437981571944 Energy: -1.312188263451175 Energy: -1.3067200373574153 Energy: -1.1650085012267866 Energy: -0.8546637802220162 Energy: -1.2458277205795294 Energy: -1.4597501023502306 Energy: -1.2499996212757256 Energy: -1.2671630036122543 Energy: -1.0419939427270386 Energy: -1.31151957123381 Energy: -1.2628978483147248 Energy: -0.9194336346653073 Energy: -1.1074518397885627 Energy: -0.9567259890692682 Energy: -1.0307585801891825 Energy: -1.2398167393043318 Energy: -1.0163256195038748 Energy: -1.155371581309795 Energy: -1.0627377876314519 Energy: -1.0403437768361044 Energy: -1.1514495361701897 Energy: -1.3780347077769541 Energy: -1.2276843763092382 Energy: -1.0020045227851258 Energy: -1.183823224818931 Energy: -1.1362500174153913 Energy: -1.0867933226131783 Energy: -1.1407363112178655 Energy: -0.9537198019991532 Energy: -1.006290866661658 Energy: -1.0974808435381016 Energy: -0.9320674780440854 Energy: -0.9664209359111884 Energy: -1.2341326784253444 Energy: -1.0437088798496903 Energy: -1.020602539028788 Energy: -1.1062525539505648 Energy: -1.072645097297877 Energy: -1.1249313822499336 Energy: -0.6161131185949807 Energy: -1.1079711669516012 Energy: -1.3893402142988216 Energy: -1.3740938504296192 Energy: -0.9809178515763769 Energy: -1.0029323101935819 Energy: -0.9816073036595488 Energy: -1.4265494275275628 Energy: -1.1512977378002585 Energy: -0.9819643792732913 Energy: -1.2086017421930517 Energy: -0.8899693438922156 Energy: -1.032900324125989 Energy: -1.157112801545481 Energy: -1.1758923513722876 Energy: -1.2006675300267062 Energy: -1.0172478569138574 Energy: -1.0652126296002695 Energy: -1.0081866025336326 Energy: -1.317096465085078 Energy: -0.9881730705515201 Energy: -0.9761518261053422 Energy: -1.4477370191099093 Energy: -0.8996731091583288 Energy: -1.0299254975229057 Energy: -1.0544620018108817 Energy: -1.1289835066884202 Energy: -1.2754798291019536 Energy: -1.165232651261679 Energy: -1.3545386548672902 Energy: -1.1199540760207405 Energy: -1.1343873521548662 Energy: -1.027286771924207 Energy: -1.2033177828956805 Energy: -1.1237461314920112 Energy: -1.1098881150869642 Energy: -1.0620488976217752 Energy: -1.036519547896185 Energy: -1.131937661662144 Energy: -1.2060807032300882 Energy: -1.0846678232826592 Energy: -1.5260914589880084 Energy: -1.3896559806838233 Energy: -1.1510469288191674 Energy: -1.222548534710388 Energy: -0.8989483123408366 Energy: -0.9404117927958291 Energy: -1.2868316719157955 Energy: -1.3064573971987585 Energy: -0.9960238770786628 Energy: -0.986676208740604 Energy: -1.1372506503905253 Energy: -1.2338359631250158 Energy: -0.9748053656349002 Energy: -1.2393029772397828 Energy: -1.1682019878040053 Energy: -1.1890183466140378 Energy: -1.0479398376721905 Energy: -1.0531798343680951 Energy: -1.182865436691679 Energy: -1.2544082339818656 Energy: -1.1496415634546708 Energy: -1.191842945071028 Energy: -1.1655228459762894 Energy: -1.3661097556994493 Energy: -1.0841556549502487 Energy: -0.9135833397688656 Energy: -0.9550178016798206 Energy: -1.103492037339092 Energy: -0.9505659533992646 Energy: -1.0599400605427827 Energy: -1.2756606349251187 Energy: -1.2324807057937697 Energy: -1.083030880582627 Energy: -1.2351677074032001 Energy: -1.1400949813605725 Energy: -1.0105762729482801 Energy: -1.0569597911294584 Energy: -1.0431576849401425 Energy: -1.0805745127405721 Energy: -1.328698961383687 Energy: -1.1290611648729958 Energy: -1.0592726921655122 Energy: -1.470041541697926 Energy: -1.2161448539952004 Energy: -1.0932772417774568 Energy: -0.9190814223064395 Energy: -0.7511167774753537 Energy: -1.2526061331203138 Energy: -1.0245301786706729 Energy: -0.9396171213104808 Energy: -1.01746411897903 Energy: -1.1788428210152204 Energy: -0.9834757770602609 Energy: -1.0681981704211267 Energy: -0.9707410746505221 Energy: -1.1355642701692998 Energy: -1.0871376668701813 Energy: -1.2682008275204975 Energy: -1.3703261338834047 Energy: -1.3536963825461577 Energy: -1.1247956635711909 Energy: -1.0675929351869555 Energy: -1.0052589599904838 Energy: -1.1332708301196637 Energy: -1.0233466072324469 Energy: -1.1279370001567366 Energy: -0.9490389917748285 Energy: -1.3935155869694122 Energy: -1.2418002870436895 Energy: -1.3796420283240642 Energy: -1.0006488730275351 Energy: -0.8911484839288054 Energy: -1.3524993481670422 Energy: -0.8620944586740499 Energy: -1.3028709033491972 Energy: -1.0324108667294376 Energy: -1.1272784085370733 Energy: -1.2515513740626885 Energy: -1.2006582223268758 Energy: -1.3362545768951255 Energy: -1.208851398674356 Energy: -0.9995637379486199 Energy: -1.360680440607585 Energy: -1.181689213970889 Energy: -1.3128768847215353 Energy: -1.2391658259506095 Energy: -0.8352101866627948 Energy: -1.1638645803148755 Energy: -1.3600439259998252 Energy: -1.068323696252268 Energy: -1.0720974144943618 Energy: -1.071198432893228 Energy: -1.0537867153313394 Energy: -1.1104118190559327 Energy: -1.2599731761594306 Energy: -1.0433542964471205 Energy: -1.2885384156410025 Energy: -1.1685647620288255 Energy: -1.1034858526502858 Energy: -1.0823593067297552 Energy: -1.3759209243778274 Energy: -0.9295670851057121 Energy: -0.953542687363411 Energy: -1.2362462623420338 Energy: -1.1010047672180177 Energy: -1.1308472790619384 Energy: -0.9682186185553425 Energy: -1.0770279281579207 Energy: -1.1966428345640685 Energy: -0.9787948417216892 Energy: -0.9965148068669398 Energy: -1.1533397474135574 Energy: -1.0841277608937128 Energy: -1.0618777452749415 Energy: -1.2497252783081738 Energy: -1.2246292193765527 Energy: -1.281825649790826 Energy: -1.1081031693068244 Energy: -1.0245560774876095 Energy: -1.5487561239939576 Energy: -0.9854166287898131 Energy: -1.2812338317063419 Energy: -1.3595553337119286 Energy: -0.9429895989161217 Energy: -1.3612570510193918 Energy: -1.2090975698538047 Energy: -1.2005554044618978 Energy: -1.2787853819110682 Energy: -1.2706372526123049 Energy: -0.9695356226919316 Energy: -1.0841815637948218 Energy: -1.1123532382799854 Energy: -1.0972537908372868 Energy: -1.0887069613323588 Energy: -1.022964144222202 Energy: -1.2254109934718436 Energy: -0.8906261088197085 Energy: -1.0328866464146074 Energy: -1.078915717418007 Energy: -1.1004228376077678 Energy: -1.064737947786975 Energy: -1.2545967867904548 Energy: -1.1332316396567812 Energy: -0.925110228550783 Energy: -0.9593602788654307 Energy: -1.1210881053567572 Energy: -1.476050011996742 Energy: -1.4459085717117528 Energy: -1.220813798993447 Energy: -1.3437656197239936 Energy: -0.8605696633960075 Energy: -1.0724228901025563 Energy: -1.1646990876836274 Energy: -1.1154136499085485 Energy: -0.8877594622379026 Energy: -0.9168880225573487 Energy: -1.1725479146104472 Energy: -1.1236852383968872 Energy: -1.0133904509787597 Energy: -1.0828309662145186 Energy: -1.1862492767481974 Energy: -1.4497020321464635 Energy: -1.1440552316452246 Energy: -0.9697280977875793 Energy: -1.0672366628098413 Energy: -1.0312633287984476 Energy: -1.3028096115589385 Energy: -1.2895825391691935 Energy: -1.1411842116902278 Energy: -1.1627202330101378 Energy: -0.976345775072062 Energy: -1.2486462277049386 Energy: -0.9561242620391701 Energy: -1.064616850044047 Energy: -1.1027830518235964 Energy: -0.9806377540448609 Energy: -1.03604274912245 Energy: -1.5189486665560996 Energy: -0.8740081140634417 Energy: -1.0677190382637314 Energy: -1.110398565073355 Energy: -1.2711183143480853 Energy: -1.3997531071097977 Energy: -1.3275238601938617 Energy: -1.0254083813819088 Energy: -1.1653521758109633 Energy: -1.3004028473034543 Energy: -0.9864419747084278 Energy: -0.9796977350614452 Energy: -1.0357118535584184 Energy: -1.0522100612209966 Energy: -0.9888234881615531 Energy: -1.0498357761241681 Energy: -1.3283204825975226 Energy: -1.059595671872045 Energy: -1.1021286566297823 Energy: -1.4193495662064266 Energy: -1.2269206818713774 Energy: -0.964311396793377 Energy: -1.126475333212784 Energy: -0.9788390521059706 Energy: -1.1333471270197044 Energy: -1.2699857546078077 Energy: -1.1496238242238725 Energy: -1.0619423176479972 Energy: -1.6511431901822706 Energy: -1.4223797310843294 Energy: -1.3538362214136093 Energy: -1.4124765665176773 Energy: -1.2885559413564989 Energy: -0.9770443916030396 Energy: -1.195282636041326 Energy: -1.040089835131969 Energy: -1.1350973867599903 Energy: -1.0079792478187108 Energy: -1.1646282160918517 Energy: -1.18626916544569 Energy: -1.0221980076713602 Energy: -1.2272067016921997 Energy: -0.9098732562477738 Energy: -1.0884054132570897 Energy: -1.131920439646378 Energy: -1.116457273457818 Energy: -1.1419102817301754 Energy: -1.0693727787430853 Energy: -1.1378309756890916 Energy: -1.1307567393076388 Energy: -1.165038258864077 Energy: -1.202133519564089 Energy: -1.1100053984293412 Energy: -0.9566639755823443 Energy: -0.9772943534400187 Energy: -1.0517886103687408 Energy: -1.0176634929500232 Energy: -1.0784672376422526 Energy: -1.3707668547139802 Energy: -1.0541848709005874 Energy: -1.1593120938470718 Energy: -1.432599530894237 Energy: -0.958422820806311 Energy: -0.9548367676131396 Energy: -0.9695856958227804 Energy: -1.2535264140822642 Energy: -1.1468346354676149 Energy: -0.9099603730849659 Energy: -1.117135486037778 Energy: -1.0640112150824996 Energy: -1.2052804748258459 Energy: -1.0442553694534582 Energy: -0.9443172586870597 Energy: -1.072461672765793 Energy: -1.0955383809069401 Energy: -1.0282796057800463 Energy: -0.9468061572302159 Energy: -1.0976704137403084 Energy: -1.0538542067500896 Energy: -0.9490305128568842 Energy: -0.9969273539653776 Energy: -1.3022885245235563 Energy: -0.9940222915625637 Energy: -1.1908154632093708 Energy: -0.8478687990492136 Energy: -1.124824928674582 Energy: -1.1717010594378532 Energy: -1.079662846033873 Energy: -1.0256039591022648 Energy: -1.1040875215259691 Energy: -1.2270229204028056 Energy: -0.8476083006771805 Energy: -1.1682545148691919 Energy: -1.362308852839149 Energy: -1.1833162412671256 Energy: -1.3222838168402542 Energy: -1.121495102322674 Energy: -1.1768024510666932 Energy: -0.9890526242602596 Energy: -1.0565357070373198 Energy: -1.2472184445268157 Energy: -0.9626278266401701 Energy: -1.1331633107039871 Energy: -0.8933487250363473 Energy: -0.7714056688068645 Energy: -1.2999295633423251 Energy: -0.9736690438501228 Energy: -1.0155590345157528 Energy: -1.0933238017808513 Energy: -0.9663087029686092 Energy: -1.1144732855308155 Energy: -1.1782426504823178 Energy: -1.1747079574965247 Energy: -1.1218058287618926 Energy: -1.1763792040077574 Energy: -1.126923767285178 Energy: -1.0900550741551747 Energy: -1.0252539204259155 Energy: -0.9995241189637247 Energy: -1.063685699694326 Energy: -0.9662421881982973 Energy: -0.9944237928681103 Energy: -1.024430898424269 Energy: -1.2139769369692406 Energy: -1.4181792274781118 Energy: -1.0580848490317263 Energy: -1.4137395151793268 Energy: -0.9821405088186802 Energy: -1.2474291709731036 Energy: -1.250792748582567 Energy: -0.9247592653235657 Energy: -0.9942448640895849 Energy: -1.0770646863509659 Energy: -1.1276375519033264 Energy: -1.2533829124232476 Energy: -1.2381544960759885 Energy: -1.1076618081537322 Energy: -1.096653113234769 Energy: -0.9583529189129072 Energy: -1.1289604263835737 Energy: -0.9693592247583742 minimum gb energy = -1.6511431901822706 eV minimum distance = 2.27874920313154 Angstroms sigma value = 293 ======================================== theta = 101.5369590328155 ======================================== Energy: -1.1260918212413675 Energy: -2.0249073795423187 Energy: -1.7262684922547569 Energy: -1.8685713250148945 Energy: -2.247470067183449 Energy: -1.891280178847669 Energy: -1.8336604942624206 Energy: -1.7921273972211225 Energy: -1.4719063169871567 Energy: -1.1272064624772857 Energy: -1.9149969142372192 Energy: -1.9986635663199577 Energy: -2.296737569896345 Energy: -1.2725230708642827 Energy: -1.7266271586927937 Energy: -1.3470977271126867 Energy: -1.6219172993618667 Energy: -1.9261549507452798 Energy: -1.5246174122584637 Energy: -2.1519011690590992 Energy: -2.105347283922245 Energy: -2.442239133265253 Energy: -1.7840311978277272 Energy: -1.429160758615351 Energy: -1.7674026788609292 Energy: -1.9742594901619621 Energy: -1.3090027075373318 Energy: -1.845611639389352 Energy: -1.4132823752339543 Energy: -2.16463325011606 Energy: -1.9657302829577976 Energy: -1.6439934189674281 Energy: -1.5018131988730798 Energy: -2.181176511455693 Energy: -1.989191237616751 Energy: -1.9266694091129122 Energy: -1.5854185677636548 Energy: -2.046582319631249 Energy: -1.946387261515277 Energy: -1.793250493105182 Energy: -1.7666794007848263 Energy: -1.3718632892776128 Energy: -1.4766172889510143 Energy: -1.7365752118948314 Energy: -1.7592382355835312 Energy: -2.2384358530152353 Energy: -2.061341394511584 Energy: -1.7953601405876138 Energy: -1.6646033375987925 Energy: -1.757736632631211 Energy: -1.3889690417986646 Energy: -2.006225397242381 Energy: -1.5993914043282114 Energy: -2.2156067885548265 Energy: -2.2067410041453086 Energy: -1.5639015838075463 Energy: -1.7010995520755023 Energy: -1.8526585458407248 Energy: -1.3537871074310759 Energy: -1.609359138876948 Energy: -1.4782833047617683 Energy: -1.6539505745216447 Energy: -1.5601353343806574 Energy: -1.8694684862114115 Energy: -1.6455692223943965 Energy: -2.0763634462338896 Energy: -1.6924831599606514 Energy: -2.025840523539087 Energy: -1.3632733675137543 Energy: -1.9932934189386473 Energy: -2.21607147674783 Energy: -1.9504510527640604 Energy: -1.8780224050664571 Energy: -1.5322264760681035 Energy: -1.2918924939016967 Energy: -2.1518888501640325 Energy: -1.892012087814278 Energy: -1.5160835430812758 Energy: -1.8172089115099932 Energy: -1.7022345774385357 Energy: -1.8382111951387659 Energy: -1.561887287379854 Energy: -1.97560779865595 Energy: -1.286626983723078 Energy: -1.725450995301582 Energy: -1.7854151464508115 Energy: -1.6192398905125063 Energy: -1.5280315097910182 Energy: -1.660832426279485 Energy: -1.6291157615405505 Energy: -1.3088793041875095 Energy: -1.6347530504575691 Energy: -1.6305043590578718 Energy: -1.5763161835584418 Energy: -1.7301249924933972 Energy: -1.6718793802912173 Energy: -1.8490785471872229 Energy: -1.833154148644753 Energy: -1.8723825025022403 Energy: -1.511331296453915 Energy: -1.5929179060863274 Energy: -1.895758882920027 Energy: -1.7755503212362354 Energy: -1.6973211908782653 Energy: -1.9064110059331623 Energy: -1.7836324557726173 Energy: -1.5456558599124373 Energy: -2.2108009583574537 Energy: -1.9434866913776943 Energy: -1.949420664227388 Energy: -2.0362900116549514 Energy: -2.0006651270141194 Energy: -2.0553544601757516 Energy: -1.544380396967893 Energy: -1.3524161605013048 Energy: -1.275723990936002 Energy: -1.7015825892633765 Energy: -1.5822913634619091 Energy: -1.8875198389018177 Energy: -1.5604792774533605 Energy: -1.748775900734138 Energy: -1.726610149809526 Energy: -1.5553310593923246 Energy: -1.352674721793202 Energy: -2.0642375958534473 Energy: -1.8624416855807995 Energy: -1.9921884665221639 Energy: -2.2734177555761286 Energy: -1.6054889848467526 Energy: -1.6833990740731564 Energy: -2.015713331997148 Energy: -1.7647687414365665 Energy: -1.9087493867164262 Energy: -1.7557114704039822 Energy: -1.6227167819299764 Energy: -1.992175960563733 Energy: -2.1668138670384414 Energy: -1.986052582142949 Energy: -1.753848789863717 Energy: -1.5778326138732413 Energy: -1.8829322280453034 Energy: -1.2916921070910818 Energy: -1.4382585279411595 Energy: -2.6682074125491146 Energy: -1.7893849564308346 Energy: -1.8035929217307114 Energy: -1.8229892499812597 Energy: -1.3747175735368538 Energy: -2.2565443100712113 Energy: -1.5920135390586154 Energy: -2.294087199040266 Energy: -2.035156241925104 Energy: -1.8982387822106455 Energy: -1.9981158162145154 Energy: -1.8730699066039136 Energy: -1.835832194956745 Energy: -1.4448429606156723 Energy: -1.483875089140293 Energy: -1.7218694854286563 Energy: -1.5598828577667472 Energy: -1.5488045322761033 Energy: -1.6191419677022194 Energy: -1.8127166679397662 Energy: -1.6343973688855153 Energy: -1.5372405160724305 Energy: -1.5206913947862442 Energy: -1.5799750812969051 Energy: -2.0116608826471443 Energy: -2.4212762191946458 Energy: -1.8967117601697678 Energy: -1.6227123553481768 Energy: -1.9654204941387943 Energy: -1.9660090140022382 Energy: -1.8398049527899238 Energy: -2.089566310323269 Energy: -2.0265465418697075 Energy: -1.8981827387183177 Energy: -1.9406208092701867 Energy: -2.012571591013467 Energy: -1.559228089331068 Energy: -1.7983628654641068 Energy: -1.5682043568644033 Energy: -1.7132585730990906 Energy: -1.3655203755177543 Energy: -2.0552859960947516 Energy: -1.8170756271879203 Energy: -2.0804215695334745 Energy: -1.8427295516050257 Energy: -1.4684676909333834 Energy: -1.5590407599026401 Energy: -1.7651776583531278 Energy: -1.4683196764319828 Energy: -1.4600295491786672 Energy: -2.188789631168134 Energy: -1.6083760343521325 Energy: -1.91007617779276 Energy: -1.5829228537378186 Energy: -1.6513887493245425 Energy: -1.5659718899416302 Energy: -1.9438941952931246 Energy: -2.1946886696207293 Energy: -1.7015498874223813 Energy: -1.9036446111884386 Energy: -1.7771602094023953 Energy: -1.81037129887157 Energy: -1.5050323690036667 Energy: -1.470691212133168 Energy: -2.0245448727558193 Energy: -1.6966111391550251 Energy: -1.8439810719464387 Energy: -1.7806024157406113 Energy: -2.206656629179693 Energy: -2.2064370948910543 Energy: -1.4483572525077402 Energy: -2.0019368399379007 Energy: -1.6322593584285037 Energy: -1.996741906873048 Energy: -1.9603589999533375 Energy: -1.8941038722210652 Energy: -1.8512716258627024 minimum gb energy = -2.6682074125491146 eV minimum distance = 2.26938862114195 Angstroms sigma value = 15 ======================================== theta = 110.02717248395858 ======================================== Energy: -2.2100585695441217 Energy: -2.0964518543429564 Energy: -2.20561746843109 Energy: -2.1537577066445905 Energy: -2.937780648935743 Energy: -2.408478321351468 Energy: -3.190540821720529 Energy: -2.432733752676615 Energy: -2.5102354554549513 Energy: -1.6838593825141708 Energy: -1.9796669697341378 Energy: -1.7463008033158196 Energy: -2.285220926343088 Energy: -2.6702604800765775 Energy: -1.897413016755354 Energy: -2.0572879803764264 Energy: -2.7984622868794524 Energy: -2.78170416539081 Energy: -2.445472096447102 Energy: -2.036399557436927 Energy: -1.9206953557146103 Energy: -2.329841895122657 Energy: -1.9227696925742483 Energy: -2.2329468828398062 Energy: -2.2524782178442195 Energy: -3.1417761588175157 Energy: -2.256838604924714 Energy: -2.208811471779605 Energy: -2.457252960794682 Energy: -2.056129349211701 Energy: -1.770144790780944 Energy: -1.6108052848929755 Energy: -1.6446795949089081 Energy: -2.8506046349906056 Energy: -2.350234966547905 Energy: -2.5720129535340504 Energy: -2.518945099480251 Energy: -2.3118617959951724 Energy: -2.6514341141812072 Energy: -2.3446403298658085 Energy: -1.9865413669118746 Energy: -1.7666436149803524 Energy: -1.5541230296326527 Energy: -2.0654118464560285 Energy: -2.08986196324125 Energy: -2.619919730220103 Energy: -2.131112306442454 Energy: -2.1600055230965434 Energy: -2.255724908758575 Energy: -2.168742490276625 Energy: -2.26285533884785 Energy: -1.7668959825476684 Energy: -2.251687177307081 Energy: -2.276077343235875 Energy: -1.7745048116686424 Energy: -2.1549040181384465 Energy: -1.8762240198467748 Energy: -2.0533315673907486 Energy: -1.8814353220852915 Energy: -2.257580048126424 Energy: -2.1625521654462 Energy: -2.386189577972952 Energy: -2.2528019228520018 Energy: -2.0288787471965346 Energy: -2.0473368187487204 Energy: -2.0589512088394533 Energy: -2.081051120929382 Energy: -1.9809462161560172 Energy: -2.0744545565494183 Energy: -1.77719523092539 Energy: -2.174694624023457 Energy: -2.05469523153022 Energy: -1.9333061346775333 Energy: -1.8095237088736298 Energy: -1.8501187350290427 Energy: -2.171614651025845 Energy: -2.194732963850383 Energy: -2.1489316101486864 Energy: -2.2490699327548738 Energy: -2.1716173769313283 Energy: -2.339261371899275 Energy: -2.389874214578208 Energy: -2.0370275054564875 Energy: -1.8443280366587038 Energy: -1.881767275890613 Energy: -2.025059211168372 Energy: -2.151018149814405 Energy: -1.9182889952264826 Energy: -2.1252067360470024 Energy: -1.927427238604434 Energy: -2.085837175150798 Energy: -1.9723201106394364 Energy: -1.848065890615499 Energy: -1.9052862946178444 Energy: -1.9672596973850434 Energy: -2.0037241673118706 Energy: -1.9417472981626935 Energy: -2.0027944525032906 Energy: -1.8002266636478077 Energy: -2.1893786469922563 Energy: -2.02488742116474 Energy: -1.5993213114813456 Energy: -2.116777990319851 Energy: -1.9782935629240255 Energy: -1.9917140221991807 Energy: -2.1063812073742656 Energy: -2.5860586422676164 Energy: -2.2379495307953414 Energy: -2.409199759912913 Energy: -2.131896684898293 Energy: -2.696881699651798 Energy: -1.751425684650265 Energy: -1.7893325009324317 Energy: -1.7782797419158314 Energy: -2.0011935947802137 Energy: -2.674854176751919 Energy: -1.8144453099484634 Energy: -2.6824613230650534 Energy: -2.5958119986052526 Energy: -2.368285897086907 Energy: -2.251621999958024 Energy: -1.8144821649963858 Energy: -1.951385622761714 Energy: -1.9976201665011337 Energy: -2.416386236575436 Energy: -2.199254475911881 Energy: -2.127138009222556 Energy: -2.623262348232331 Energy: -2.3460365558622587 Energy: -1.9311757462459294 Energy: -2.7223538335609603 Energy: -2.44891304373888 Energy: -2.0561143257682577 Energy: -2.178065230479159 Energy: -1.9046475720972482 Energy: -2.4579103789948955 Energy: -2.6683178719477696 Energy: -2.5270343034901432 Energy: -2.1127849459059034 Energy: -2.0254919479733418 Energy: -2.7590540207255647 Energy: -2.2234957481252926 Energy: -2.184757000664079 Energy: -2.2125981936710866 Energy: -1.6990885411277339 Energy: -2.325122339025334 Energy: -2.5021466654035858 Energy: -2.5438045831852363 Energy: -2.093316494130983 Energy: -2.6252893937958532 Energy: -2.3948423667687084 Energy: -2.3604790600701007 Energy: -2.4071407706820405 Energy: -1.788806818393125 Energy: -1.826408100489886 Energy: -2.5724681677793697 Energy: -2.38632994035751 Energy: -1.55798129665228 Energy: -2.3215810966301027 Energy: -2.196582353324219 Energy: -2.1492822903870286 Energy: -1.8185971955854674 Energy: -1.7830609753131685 Energy: -2.1687600229374433 Energy: -2.8266092024997156 Energy: -1.8422542070949515 Energy: -2.018445031757658 Energy: -1.980355016213552 Energy: -2.1017377507399555 Energy: -2.4135486116080664 Energy: -1.8872382119415423 Energy: -2.216070086943043 Energy: -2.425804368540093 Energy: -1.9057507747206417 Energy: -2.350809223465151 Energy: -2.038051991030881 Energy: -2.0431714452543575 Energy: -2.3976557723647627 Energy: -2.2681799516195262 Energy: -2.2198916832418147 Energy: -1.8679905023376475 Energy: -2.6294872377835423 Energy: -2.3917570074292045 Energy: -2.2145614085082075 Energy: -1.8066415861415188 Energy: -2.1773144168906553 Energy: -1.6958698801288958 Energy: -1.7917454776605983 Energy: -2.3275404075328345 Energy: -1.9099601573002936 Energy: -2.3108176021979694 Energy: -1.8907385925610256 Energy: -2.046367930179665 Energy: -2.299561942619989 Energy: -1.9000977184521757 Energy: -2.0272424826462956 Energy: -2.5656550121669364 Energy: -1.9050899278297462 Energy: -2.2014888053531343 Energy: -1.7143746212463247 Energy: -2.2422011440864185 Energy: -2.1467384191537464 Energy: -1.9650611800644202 Energy: -1.4555605811380932 Energy: -2.161229718902365 Energy: -1.9213826648522732 Energy: -1.9602119216785974 Energy: -2.078708052910491 Energy: -1.890455820339313 Energy: -2.028380138072712 Energy: -2.5456707475757505 Energy: -2.2666601913740325 Energy: -2.216379747016753 Energy: -3.12612983298822 Energy: -2.138514097717534 Energy: -1.7831067581570414 Energy: -2.247636488545951 Energy: -2.0687274143163803 Energy: -1.9113838250428508 Energy: -2.289476132908317 Energy: -2.344786637015634 Energy: -1.9584256430373799 Energy: -1.716621331201461 Energy: -2.0132721672751237 Energy: -1.808143967386651 Energy: -2.345992645830238 Energy: -1.9132275927526732 Energy: -2.088846933009448 Energy: -2.3322003599299963 Energy: -2.18951601003027 Energy: -2.0493474845504167 Energy: -1.7179233555096327 Energy: -2.595575305359934 Energy: -1.942117545189906 Energy: -1.9206015830819994 Energy: -1.6859519808110797 Energy: -1.596520700337605 Energy: -1.9950017708423 Energy: -2.246300260545003 Energy: -1.8782696059071442 Energy: -2.0719203606800543 Energy: -2.6584523792967434 Energy: -2.4105682333429077 Energy: -2.3454325880210876 Energy: -1.6194038559633472 Energy: -2.295494205952812 Energy: -2.0713589665679675 Energy: -2.1982926196016814 Energy: -2.49394730015609 Energy: -2.4034357809321216 Energy: -2.3928610801795207 Energy: -2.028530177741945 Energy: -2.5869344827118956 Energy: -2.381572995828689 Energy: -2.8568757113761607 Energy: -1.5119581565547495 Energy: -1.8596034890680648 Energy: -2.122750572040889 Energy: -2.6793517357320025 Energy: -1.9779194627662204 Energy: -2.485842534611957 Energy: -2.5491113182855325 Energy: -2.1638529481729822 Energy: -2.1137057217024684 Energy: -2.1295472047796884 Energy: -1.9853837327408486 Energy: -2.2422056292225276 Energy: -1.9801712742294224 Energy: -2.246506760415403 Energy: -2.0986576476177916 Energy: -2.4843043235844795 Energy: -2.6602242415705364 Energy: -2.0818130518075586 Energy: -2.891507310748904 Energy: -2.692463801919507 Energy: -2.2843482960090467 Energy: -2.2132359492621383 Energy: -1.7990374422357298 Energy: -2.15877881064983 Energy: -2.49827505684494 Energy: -2.7044581821960847 Energy: -2.237895742679054 Energy: -2.2331570095295277 Energy: -2.238469870911822 Energy: -1.7526483187989332 Energy: -2.3436425408148995 Energy: -2.5005274238626307 Energy: -1.4357595943864419 Energy: -2.1500598868646104 Energy: -2.0886309446853986 Energy: -2.3880925634987125 Energy: -2.1574996578429677 Energy: -1.971610247947384 Energy: -2.0880878454102296 Energy: -2.4617281160244637 Energy: -1.9818112788349869 Energy: -1.9582014020554688 Energy: -2.437081879050577 Energy: -2.0297816175737404 Energy: -2.7450322371190037 Energy: -2.121741654697061 Energy: -1.8519452053731247 Energy: -2.196529412078824 Energy: -2.25866541241424 Energy: -1.7356075128839723 Energy: -1.698500580019438 Energy: -2.1234704791067296 Energy: -2.5131072345787135 Energy: -2.5659236563151624 Energy: -1.481883502100375 Energy: -2.103450936421586 Energy: -2.3056178279787773 Energy: -2.3968912800277047 Energy: -2.1012358044412145 Energy: -2.26558090577538 Energy: -2.3187024952211805 Energy: -1.7033374416597036 Energy: -2.1859392874121677 Energy: -1.8913277374456459 Energy: -2.459849835891607 Energy: -1.689341335239538 Energy: -2.2143202949733025 Energy: -1.8755713989771436 Energy: -1.8538737260659872 Energy: -1.771937398590816 Energy: -2.3462557181966863 Energy: -2.324017047985509 Energy: -2.47120455472619 Energy: -2.0997587942056213 Energy: -2.130253596856005 Energy: -1.990097994812943 Energy: -2.1162096813251376 Energy: -1.9693374064314386 Energy: -2.078790200966198 Energy: -2.4417302601295345 Energy: -1.8812498862754596 Energy: -2.280705412216338 Energy: -2.0919059228349908 Energy: -2.0500845783045767 Energy: -2.0806261722079684 Energy: -2.143282308598665 Energy: -2.1297664716682596 Energy: -2.0084629074638607 Energy: -2.494708275267807 Energy: -2.2003546290942153 Energy: -1.7617671159304045 Energy: -1.4253889884426858 Energy: -2.371737195912679 Energy: -1.9298221814117826 Energy: -2.3583951614793435 Energy: -2.769099713603667 Energy: -2.048155835366546 Energy: -2.4541319014515923 Energy: -2.421294951145893 Energy: -2.2988821563435478 Energy: -2.3776053775536012 Energy: -1.8006562788649485 Energy: -1.532541769340307 Energy: -1.7883363451096437 Energy: -1.8911431280676005 Energy: -2.2966569594588773 Energy: -2.048548927394141 Energy: -2.1455032426200376 Energy: -2.2091442039468183 Energy: -2.0048166878068368 Energy: -2.237305435734636 Energy: -2.053933403349311 Energy: -2.6543724409049188 Energy: -1.935309854121996 Energy: -2.5523607727623454 Energy: -1.905264624185331 Energy: -2.6148835127941426 Energy: -2.799701882795199 Energy: -2.6760457844703947 Energy: -2.1982467309665266 Energy: -3.36737319671362 Energy: -2.283078985954128 Energy: -1.960451586992773 Energy: -2.387543060403923 Energy: -1.722587257542944 Energy: -2.3895974700152944 Energy: -2.4757469517379964 Energy: -2.4826545692169213 Energy: -2.334431788892289 Energy: -2.735055152528381 Energy: -2.672412026611201 Energy: -2.169219059863246 Energy: -2.3106001391657394 Energy: -2.352698028454655 Energy: -1.8728882475454884 Energy: -2.2765076283211676 Energy: -2.792114337466452 Energy: -2.0294168427488315 Energy: -2.4619557386346513 Energy: -2.0246294510871308 Energy: -2.4485261737253743 Energy: -1.9388778105837385 Energy: -2.502266863105354 Energy: -1.8567707606255461 Energy: -1.8761050772199708 Energy: -1.7067451313663342 Energy: -1.7569745843596678 Energy: -2.207866347124101 Energy: -2.0705495818837636 Energy: -2.2045040988601294 Energy: -2.3183659621549983 Energy: -2.2286143649383243 Energy: -1.7699891142340833 Energy: -1.5437594513959354 Energy: -2.1658660459232046 Energy: -1.7943590171039394 Energy: -1.8977835744362774 Energy: -2.592270601011767 Energy: -2.2024242859046224 Energy: -2.4100480592792004 Energy: -2.182292287557101 Energy: -2.4733584672822833 Energy: -3.090878884933345 Energy: -2.125113923730332 Energy: -1.6731425259349069 Energy: -2.3493325661265323 Energy: -1.6969261708529668 Energy: -2.110473857114449 Energy: -2.0126023197698393 Energy: -2.4111197477071444 Energy: -2.2378589558802933 Energy: -2.1559888056479704 Energy: -1.9751432518302323 Energy: -2.1669526670325583 Energy: -2.0806900366402474 Energy: -1.7931888412469454 Energy: -1.7157978337681359 Energy: -2.193329245303556 Energy: -2.366365015065996 Energy: -2.0671392848499166 Energy: -2.0863680315164888 Energy: -1.9777783051342168 Energy: -2.2348788832267017 Energy: -2.0108950846243707 Energy: -1.8686882634278934 Energy: -1.952613930486941 Energy: -2.9472787982165385 Energy: -1.5934395036894706 Energy: -1.7718010158579232 Energy: -1.9616087801142275 Energy: -2.4629131106994593 Energy: -1.966059131417454 Energy: -1.7344625927131498 Energy: -1.9694611154993025 Energy: -1.8948060688932653 Energy: -2.1895619837530598 Energy: -1.9895388935332359 Energy: -2.7243637402772456 Energy: -2.1191559511715097 Energy: -2.4516893382016143 Energy: -2.6147099199101813 Energy: -2.2161177089800437 Energy: -2.0786265034567295 Energy: -2.8016283427849875 Energy: -1.8455116422061764 Energy: -1.8678738858624877 Energy: -2.3707566211936664 Energy: -1.8078453618656474 Energy: -2.0037700218229686 Energy: -2.4288216808314584 Energy: -2.249930428226096 Energy: -1.791507053897324 Energy: -1.3382105907201438 Energy: -1.8165670647095677 Energy: -1.78992066414667 Energy: -2.1053281740038807 Energy: -1.887592493339669 Energy: -2.073636746572332 Energy: -2.202397720789997 Energy: -2.05744162588203 Energy: -1.9679868579113602 Energy: -1.788904929693519 Energy: -2.6041951332832087 Energy: -1.828312433578734 Energy: -1.8234599452911564 Energy: -1.900942800535021 Energy: -2.3631265312411385 Energy: -2.319096408816674 Energy: -2.713057666429365 Energy: -2.7835582324102504 Energy: -2.1642655201328083 Energy: -2.7806268547605466 Energy: -2.445905542454649 Energy: -1.993630396142688 Energy: -1.7847368743025265 minimum gb energy = -3.36737319671362 eV minimum distance = 2.25624175906389 Angstroms sigma value = 437 ======================================== theta = 117.03569178941231 ======================================== Energy: -3.0331319078415446 Energy: -2.9313240413208357 Energy: -2.855542572726602 Energy: -2.9639060807180724 Energy: -3.0816489896635173 Energy: -3.452469559533501 Energy: -3.0559280503319073 Energy: -2.6541624165405926 Energy: -3.1066645036359963 Energy: -2.1449326822191415 Energy: -3.3055734262335896 Energy: -3.0802066970580535 Energy: -3.061240736841711 Energy: -3.418396638664939 Energy: -2.6743179240042863 Energy: -2.566221741080139 Energy: -2.7386677007159985 Energy: -2.6354555486306825 Energy: -2.880194113642219 Energy: -1.8511565714704659 Energy: -2.458756757023778 Energy: -3.023491120513976 Energy: -2.2146684124723826 Energy: -3.0449911278699533 Energy: -3.2214752629775685 Energy: -2.9668113079237757 Energy: -2.7147083920934425 Energy: -3.356555315321536 Energy: -2.783088249976532 Energy: -3.0332557643147466 Energy: -3.2954507419248906 Energy: -2.1244082645260147 Energy: -3.386324460531185 Energy: -2.652410495520846 Energy: -2.8568354458999554 Energy: -3.3143205232862254 Energy: -3.2373658597375186 Energy: -2.7795718600626094 Energy: -3.7406366066803884 Energy: -3.380555337926305 Energy: -3.2459289757997545 Energy: -3.187968921857111 Energy: -2.6828087599850923 Energy: -2.792546735463018 Energy: -2.7917981169716133 Energy: -3.1549645881676596 Energy: -3.2404927230951173 Energy: -2.9900708943833125 Energy: -3.4662316684428265 Energy: -3.273492316041344 Energy: -3.1221594465172497 Energy: -2.9894249974834524 Energy: -3.1595128798012375 Energy: -3.2082013017559454 Energy: -2.8688138295401826 Energy: -2.7468448494938804 Energy: -2.61053588256582 Energy: -2.909111226053917 Energy: -2.9700539805019504 Energy: -3.477800029293883 Energy: -3.480998876454917 Energy: -3.005628268399945 Energy: -2.9355601075546556 Energy: -3.169957933410837 Energy: -3.0241957705225255 Energy: -2.7211168040290357 Energy: -2.94538334722748 Energy: -3.092644361898501 Energy: -2.9196629997320076 Energy: -2.725952591541099 Energy: -3.5323293141074683 Energy: -2.0817990951909766 Energy: -3.1600281614536 Energy: -3.0250019622869218 Energy: -3.397793890224094 Energy: -3.2343624241608837 Energy: -2.992546935963584 Energy: -2.9754254030035554 Energy: -2.9922962063430516 Energy: -3.301483634567208 Energy: -2.9217783603391267 Energy: -3.1083660618650355 Energy: -2.74696301269948 Energy: -3.1789708480899073 Energy: -2.9234055831078387 Energy: -2.857598332120025 Energy: -2.591963488273699 Energy: -2.8698348302791112 Energy: -3.134375906029883 Energy: -3.112238781921939 Energy: -3.161657788346608 Energy: -2.8098444259291773 Energy: -3.5088610283261334 Energy: -2.5959687939247083 Energy: -2.9303419562537574 Energy: -3.056304805586193 Energy: -2.6441249353808436 Energy: -2.660899317192429 Energy: -2.7798144673591416 Energy: -2.8520423388229625 Energy: -2.8924254164772285 Energy: -3.090248975846127 Energy: -3.0113168473503054 Energy: -2.5088880561368923 Energy: -3.1130270577009598 Energy: -2.7815588093230468 Energy: -3.196699345046872 Energy: -3.1504782328630636 Energy: -3.385657819450985 Energy: -2.7930390139015935 Energy: -3.0318619688658766 Energy: -3.193703737584148 Energy: -2.505061190423915 Energy: -2.8260783754665373 Energy: -3.0090408436578526 Energy: -2.7205039914352107 Energy: -2.928462419568849 Energy: -2.805578118669385 Energy: -3.4478774141192283 Energy: -3.5101757054884195 Energy: -2.5871693855795943 Energy: -3.1901588164441215 Energy: -3.078467430449821 Energy: -2.973716953299292 Energy: -2.8299865547164647 Energy: -2.89705617733487 Energy: -2.5865011258373856 Energy: -3.1959739952168293 Energy: -2.7743862436029105 Energy: -3.5502072071381336 Energy: -3.0131999921595582 Energy: -3.159003570423904 Energy: -2.9971547263836693 Energy: -2.940560996687604 Energy: -3.178672590949682 Energy: -3.107191813881732 Energy: -3.151005395854628 Energy: -2.4220902906800243 Energy: -2.8268811967651835 Energy: -2.6778360969446204 minimum gb energy = -3.7406366066803884 eV minimum distance = 2.27287103865201 Angstroms sigma value = 33