element(s): ['C', 'H', 'N'] AFLOW prototype label: AB5C3_oP36_19_a_5a_3a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.522', '1.0139528', '1.1873352', '0.26693512', '0.48422393', '0.17988127', '0.72835888', '0.64855293', '0.91486828', '0.11198488', '0.64498324', '0.34218341', '0.89001173', '0.57521991', '0.080278964', '0.82346667', '0.40366016', '0.92704658', '0.64164779', '0.48122832', '0.065427497', '0.13046304', '0.61891515', '0.21215886', '0.39241716', '0.36282205', '0.13450804', '0.77147555', '0.5297088', '0.99675561'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N'] representative atom coordinates = [[0.26693512 0.48422393 0.17988127] [0.72835888 0.64855293 0.91486828] [0.11198488 0.64498324 0.34218341] [0.89001173 0.57521991 0.08027896] [0.82346667 0.40366016 0.92704658] [0.64164779 0.48122832 0.0654275 ] [0.13046304 0.61891515 0.21215886] [0.39241716 0.36282205 0.13450804] [0.77147555 0.5297088 0.99675561]] spacegroup = 19 cell = [[6.522, 0, 0], [0, 6.613, 0], [0, 0, 7.7438]] ========================================= Step Time Energy fmax BFGS: 0 10:59:17 17.500328 641.6163 BFGS: 1 10:59:18 -97.452078 263.4524 BFGS: 2 10:59:18 -152.123355 185.4477 BFGS: 3 10:59:18 -163.163906 162.1863 BFGS: 4 10:59:18 -182.494002 115.6347 BFGS: 5 10:59:18 -195.547843 81.1807 BFGS: 6 10:59:19 -205.181886 52.9041 BFGS: 7 10:59:19 -210.845872 30.9899 BFGS: 8 10:59:19 -211.579967 43.1628 BFGS: 9 10:59:19 -215.961002 26.1636 BFGS: 10 10:59:20 -214.848084 24.1565 BFGS: 11 10:59:20 -218.157198 9.5218 BFGS: 12 10:59:20 -218.744071 12.5401 BFGS: 13 10:59:20 -220.111727 3.4564 BFGS: 14 10:59:20 -221.143285 5.7428 BFGS: 15 10:59:20 -222.176526 8.4429 BFGS: 16 10:59:21 -223.210489 11.3881 BFGS: 17 10:59:21 -224.242170 14.2699 BFGS: 18 10:59:21 -225.286557 16.9894 BFGS: 19 10:59:21 -226.415876 19.4293 BFGS: 20 10:59:22 -227.785119 21.5184 BFGS: 21 10:59:22 -229.379872 22.6170 BFGS: 22 10:59:23 -231.048489 21.8408 BFGS: 23 10:59:23 -232.062091 21.0481 BFGS: 24 10:59:24 -233.565278 19.8525 BFGS: 25 10:59:24 -236.839211 18.2261 BFGS: 26 10:59:25 -239.128776 19.8767 BFGS: 27 10:59:25 -243.529340 18.8219 BFGS: 28 10:59:26 -248.582933 17.4514 BFGS: 29 10:59:26 -251.681826 22.5343 BFGS: 30 10:59:27 -252.935151 21.1403 BFGS: 31 10:59:27 -254.008081 20.9797 BFGS: 32 10:59:27 -254.995128 20.3097 BFGS: 33 10:59:27 -255.898887 19.9224 BFGS: 34 10:59:28 -256.752019 19.4200 BFGS: 35 10:59:28 -257.571884 18.9694 BFGS: 36 10:59:28 -258.378656 18.4735 BFGS: 37 10:59:28 -259.185124 18.1632 BFGS: 38 10:59:29 -259.991817 18.3828 BFGS: 39 10:59:29 -260.821392 18.6078 BFGS: 40 10:59:30 -261.701227 18.8432 BFGS: 41 10:59:30 -262.724507 19.0888 BFGS: 42 10:59:30 -264.032557 19.3150 BFGS: 43 10:59:31 -265.745136 19.4826 BFGS: 44 10:59:31 -267.924386 19.6270 BFGS: 45 10:59:32 -271.236989 19.8515 BFGS: 46 10:59:32 -275.728731 20.0948 BFGS: 47 10:59:32 -279.943638 20.3398 BFGS: 48 10:59:33 -281.637217 20.1885 BFGS: 49 10:59:33 -282.660690 19.9036 BFGS: 50 10:59:34 -283.523243 19.6203 BFGS: 51 10:59:34 -284.302117 19.3605 BFGS: 52 10:59:34 -285.021893 19.1243 BFGS: 53 10:59:35 -285.714588 18.9197 BFGS: 54 10:59:35 -286.377538 18.7420 BFGS: 55 10:59:35 -287.035524 18.5985 BFGS: 56 10:59:36 -287.678170 18.4766 BFGS: 57 10:59:36 -288.321880 18.3811 BFGS: 58 10:59:36 -288.961705 18.2980 BFGS: 59 10:59:36 -289.603083 18.2234 BFGS: 60 10:59:37 -290.237845 18.0011 BFGS: 61 10:59:37 -290.915852 18.0758 BFGS: 62 10:59:38 -291.629122 18.2092 BFGS: 63 10:59:38 -292.393356 18.3826 BFGS: 64 10:59:39 -293.141178 18.5520 BFGS: 65 10:59:39 -293.927599 18.5937 BFGS: 66 10:59:39 -294.729314 18.7312 BFGS: 67 10:59:40 -295.370651 18.6816 BFGS: 68 10:59:40 -296.164853 18.6546 BFGS: 69 10:59:41 -296.952262 18.6169 BFGS: 70 10:59:41 -297.690923 18.5436 BFGS: 71 10:59:42 -298.377788 18.4455 BFGS: 72 10:59:42 -299.017925 18.3343 BFGS: 73 10:59:42 -299.610620 18.2122 BFGS: 74 10:59:43 -300.168484 18.1031 BFGS: 75 10:59:43 -300.700893 17.9980 BFGS: 76 10:59:44 -301.218583 17.9016 BFGS: 77 10:59:45 -301.730797 17.8115 BFGS: 78 10:59:45 -302.243027 17.7215 BFGS: 79 10:59:45 -302.746139 17.6279 BFGS: 80 10:59:46 -303.246073 17.5273 BFGS: 81 10:59:46 -303.721506 17.4573 BFGS: 82 10:59:47 -304.206370 17.3801 BFGS: 83 10:59:47 -304.694119 17.2850 BFGS: 84 10:59:47 -305.193865 17.2008 BFGS: 85 10:59:48 -305.703369 17.1246 BFGS: 86 10:59:48 -306.228073 17.0633 BFGS: 87 10:59:48 -306.763392 17.0083 BFGS: 88 10:59:49 -307.315030 16.9674 BFGS: 89 10:59:49 -307.881161 16.9330 BFGS: 90 10:59:50 -308.465342 16.9080 BFGS: 91 10:59:50 -309.068040 16.8882 BFGS: 92 10:59:51 -309.692166 16.8728 BFGS: 93 10:59:52 -310.338800 16.8632 BFGS: 94 10:59:52 -311.011820 16.8566 BFGS: 95 10:59:52 -311.714556 16.8503 BFGS: 96 10:59:53 -312.452596 16.8470 BFGS: 97 10:59:53 -313.235969 16.8432 BFGS: 98 10:59:54 -314.073713 16.8358 BFGS: 99 10:59:54 -314.989106 16.8396 BFGS: 100 10:59:55 -316.004879 16.8275 BFGS: 101 10:59:55 -317.164685 16.8199 BFGS: 102 10:59:56 -318.506181 16.7969 BFGS: 103 10:59:56 -320.080891 16.7864 BFGS: 104 10:59:57 -321.900920 16.7497 BFGS: 105 10:59:57 -324.029366 16.7174 BFGS: 106 10:59:57 -326.448746 16.6576 BFGS: 107 10:59:58 -329.214710 16.6046 BFGS: 108 10:59:58 -332.173990 16.4969 BFGS: 109 10:59:59 -334.847511 16.4934 BFGS: 110 10:59:59 -336.880877 16.3363 BFGS: 111 10:59:59 -338.011080 16.4856 BFGS: 112 10:59:59 -338.895037 16.5553 BFGS: 113 11:00:00 -339.672054 16.6586 BFGS: 114 11:00:00 -340.417773 16.7402 BFGS: 115 11:00:01 -341.152806 16.8225 BFGS: 116 11:00:01 -341.883593 16.8869 BFGS: 117 11:00:01 -342.617341 16.9491 BFGS: 118 11:00:02 -343.352883 16.9941 BFGS: 119 11:00:02 -344.092733 17.0297 BFGS: 120 11:00:03 -344.833122 17.0528 BFGS: 121 11:00:03 -345.582734 17.0420 BFGS: 122 11:00:03 -346.341176 17.0734 BFGS: 123 11:00:03 -347.098798 17.0913 BFGS: 124 11:00:04 -347.848285 17.1143 BFGS: 125 11:00:04 -348.551636 17.1559 BFGS: 126 11:00:04 -349.257123 17.0431 BFGS: 127 11:00:05 -349.959000 16.8945 BFGS: 128 11:00:05 -350.652844 16.7183 BFGS: 129 11:00:06 -351.338042 16.4957 BFGS: 130 11:00:06 -352.017178 16.2546 BFGS: 131 11:00:06 -352.686640 15.9637 BFGS: 132 11:00:07 -353.350665 15.6450 BFGS: 133 11:00:07 -354.005258 15.2855 BFGS: 134 11:00:07 -354.654423 14.8984 BFGS: 135 11:00:07 -355.296582 14.4755 BFGS: 136 11:00:08 -355.933825 14.0244 BFGS: 137 11:00:08 -356.564828 13.5415 BFGS: 138 11:00:08 -357.193535 13.0361 BFGS: 139 11:00:08 -357.818893 12.4936 BFGS: 140 11:00:09 -358.442399 11.9194 BFGS: 141 11:00:09 -359.065328 11.3149 BFGS: 142 11:00:09 -359.687385 11.0594 BFGS: 143 11:00:10 -360.309027 11.1517 BFGS: 144 11:00:10 -360.930744 11.2503 BFGS: 145 11:00:10 -361.551672 11.3386 BFGS: 146 11:00:11 -362.173306 11.4162 BFGS: 147 11:00:11 -362.795565 11.4825 BFGS: 148 11:00:11 -363.418656 11.5427 BFGS: 149 11:00:12 -364.042720 11.5947 BFGS: 150 11:00:12 -364.668133 11.6399 BFGS: 151 11:00:12 -365.294883 11.6784 BFGS: 152 11:00:13 -365.922655 11.7061 BFGS: 153 11:00:13 -366.551528 11.7303 BFGS: 154 11:00:13 -367.181924 11.7505 BFGS: 155 11:00:14 -367.813780 11.7595 BFGS: 156 11:00:14 -368.446760 11.7642 BFGS: 157 11:00:15 -369.081356 11.7659 BFGS: 158 11:00:15 -369.721139 11.7290 BFGS: 159 11:00:15 -370.369606 11.7242 BFGS: 160 11:00:15 -371.035952 11.6374 BFGS: 161 11:00:16 -371.733575 11.7279 BFGS: 162 11:00:16 -372.503696 11.0850 BFGS: 163 11:00:17 -373.275114 10.7076 BFGS: 164 11:00:17 -374.130284 10.8765 BFGS: 165 11:00:18 -375.054685 10.9608 BFGS: 166 11:00:18 -376.023177 10.9341 BFGS: 167 11:00:19 -377.016093 11.0030 BFGS: 168 11:00:20 -378.090070 11.3174 BFGS: 169 11:00:20 -379.200260 11.4671 BFGS: 170 11:00:21 -380.357444 11.8230 BFGS: 171 11:00:21 -381.586879 12.0587 BFGS: 172 11:00:22 -382.886761 12.5136 BFGS: 173 11:00:22 -384.317394 12.7923 BFGS: 174 11:00:23 -385.863398 13.4400 BFGS: 175 11:00:24 -387.650808 13.4016 BFGS: 176 11:00:24 -389.315098 12.4845 BFGS: 177 11:00:25 -391.554403 13.2823 BFGS: 178 11:00:25 -394.081150 13.4269 BFGS: 179 11:00:26 -396.952984 13.5431 BFGS: 180 11:00:27 -399.878695 13.0301 BFGS: 181 11:00:27 -402.462932 12.2121 BFGS: 182 11:00:27 -404.672909 12.7596 BFGS: 183 11:00:28 -406.705197 14.1986 BFGS: 184 11:00:28 -408.499877 15.7953 BFGS: 185 11:00:28 -410.397054 16.5461 BFGS: 186 11:00:29 -412.263790 17.3803 BFGS: 187 11:00:29 -414.097479 17.9624 BFGS: 188 11:00:29 -415.931425 18.3761 BFGS: 189 11:00:30 -417.791008 18.6093 BFGS: 190 11:00:30 -419.697413 18.6728 BFGS: 191 11:00:31 -421.658471 18.5904 BFGS: 192 11:00:31 -423.609334 18.4357 BFGS: 193 11:00:32 -425.479979 18.2782 BFGS: 194 11:00:32 -427.246544 18.1150 BFGS: 195 11:00:33 -428.909227 17.9019 BFGS: 196 11:00:33 -430.481778 18.7183 BFGS: 197 11:00:33 -431.986702 19.7471 BFGS: 198 11:00:34 -433.438183 20.7461 BFGS: 199 11:00:34 -434.856805 21.6360 BFGS: 200 11:00:35 -436.262107 22.5708 BFGS: 201 11:00:35 -437.667481 23.4697 BFGS: 202 11:00:36 -439.098316 24.5230 BFGS: 203 11:00:36 -440.572019 25.6547 BFGS: 204 11:00:37 -442.145020 29.0794 BFGS: 205 11:00:37 -443.867856 33.9636 BFGS: 206 11:00:38 -445.809610 41.9841 BFGS: 207 11:00:38 -447.809174 48.3285 BFGS: 208 11:00:38 -449.760717 58.6204 BFGS: 209 11:00:39 -451.044311 57.6075 BFGS: 210 11:00:39 -452.490271 61.2165 BFGS: 211 11:00:39 -453.883301 61.7065 BFGS: 212 11:00:39 -455.158552 61.3952 BFGS: 213 11:00:40 -456.323037 60.8502 BFGS: 214 11:00:40 -457.464109 59.5942 BFGS: 215 11:00:40 -458.655545 57.6357 BFGS: 216 11:00:40 -459.961666 54.1545 BFGS: 217 11:00:40 -461.222585 49.9246 BFGS: 218 11:00:40 -462.331522 46.3069 BFGS: 219 11:00:40 -463.419050 42.9311 BFGS: 220 11:00:41 -464.470890 40.1151 BFGS: 221 11:00:41 -465.547557 37.4667 BFGS: 222 11:00:41 -466.636583 35.4569 BFGS: 223 11:00:41 -467.724081 35.0623 BFGS: 224 11:00:41 -468.846562 34.5405 BFGS: 225 11:00:41 -469.987814 33.9008 BFGS: 226 11:00:42 -471.129325 33.5450 BFGS: 227 11:00:42 -472.302251 32.9703 BFGS: 228 11:00:42 -473.475904 32.5244 BFGS: 229 11:00:42 -474.679222 32.0366 BFGS: 230 11:00:42 -475.899415 31.5331 BFGS: 231 11:00:43 -477.101601 31.0415 BFGS: 232 11:00:43 -478.284968 30.5374 BFGS: 233 11:00:43 -479.465766 30.0550 BFGS: 234 11:00:43 -480.645531 29.5442 BFGS: 235 11:00:44 -481.841041 29.0228 BFGS: 236 11:00:44 -483.062700 28.4596 BFGS: 237 11:00:44 -484.325911 27.8438 BFGS: 238 11:00:44 -485.653465 27.1218 BFGS: 239 11:00:45 -486.973252 26.3087 BFGS: 240 11:00:45 -488.245275 25.3659 BFGS: 241 11:00:45 -489.459584 24.2486 BFGS: 242 11:00:45 -490.627718 22.9692 BFGS: 243 11:00:45 -491.792798 21.5766 BFGS: 244 11:00:46 -492.999402 20.1367 BFGS: 245 11:00:46 -494.277891 18.7147 BFGS: 246 11:00:46 -495.670511 17.3196 BFGS: 247 11:00:47 -497.204944 16.0118 BFGS: 248 11:00:47 -498.913161 15.5018 BFGS: 249 11:00:48 -500.809285 15.6626 BFGS: 250 11:00:48 -502.884512 15.5005 BFGS: 251 11:00:48 -505.134592 15.6444 BFGS: 252 11:00:49 -507.517242 15.4563 BFGS: 253 11:00:49 -509.999262 15.4620 BFGS: 254 11:00:49 -512.544107 15.3006 BFGS: 255 11:00:50 -515.053995 15.2178 BFGS: 256 11:00:50 -517.492330 15.2405 BFGS: 257 11:00:50 -519.767165 15.3380 BFGS: 258 11:00:51 -521.880774 15.6373 BFGS: 259 11:00:51 -523.862926 15.9368 BFGS: 260 11:00:52 -525.765623 16.4162 BFGS: 261 11:00:52 -527.647290 16.8323 BFGS: 262 11:00:52 -529.529340 17.4802 BFGS: 263 11:00:53 -531.485501 17.9853 BFGS: 264 11:00:53 -533.526758 18.7193 BFGS: 265 11:00:54 -535.714973 19.3860 BFGS: 266 11:00:54 -537.970533 20.3478 BFGS: 267 11:00:54 -540.216565 21.0855 BFGS: 268 11:00:55 -542.295614 21.4138 BFGS: 269 11:00:55 -544.179021 21.4563 BFGS: 270 11:00:55 -545.897176 21.2926 BFGS: 271 11:00:56 -547.502585 21.0862 BFGS: 272 11:00:56 -549.057054 20.8838 BFGS: 273 11:00:57 -550.576779 20.8167 BFGS: 274 11:00:57 -552.101444 21.0598 BFGS: 275 11:00:58 -553.636854 21.3421 BFGS: 276 11:00:59 -555.197594 21.7156 BFGS: 277 11:01:00 -556.792696 22.0811 BFGS: 278 11:01:00 -558.437669 22.5062 BFGS: 279 11:01:01 -560.139552 22.9054 BFGS: 280 11:01:01 -561.911158 23.3551 BFGS: 281 11:01:02 -563.775087 23.7541 BFGS: 282 11:01:02 -565.710985 24.2242 BFGS: 283 11:01:03 -567.694027 24.6018 BFGS: 284 11:01:03 -569.715094 25.0571 BFGS: 285 11:01:04 -571.711690 25.3755 BFGS: 286 11:01:04 -573.621809 25.7932 BFGS: 287 11:01:05 -575.452514 26.0334 BFGS: 288 11:01:05 -577.197307 26.4665 BFGS: 289 11:01:05 -578.865031 26.6283 BFGS: 290 11:01:06 -580.435942 27.2842 BFGS: 291 11:01:06 -581.950810 27.5239 BFGS: 292 11:01:07 -583.453534 27.8405 BFGS: 293 11:01:07 -584.964881 27.9664 BFGS: 294 11:01:08 -586.537723 28.2152 BFGS: 295 11:01:09 -588.173004 28.1572 BFGS: 296 11:01:09 -589.862881 28.3767 BFGS: 297 11:01:09 -591.629828 28.1310 BFGS: 298 11:01:10 -593.559423 27.7641 BFGS: 299 11:01:10 -595.509086 27.5964 BFGS: 300 11:01:10 -597.433902 27.1188 BFGS: 301 11:01:11 -599.183745 26.5328 BFGS: 302 11:01:11 -600.821431 26.0570 BFGS: 303 11:01:12 -602.363606 25.5503 BFGS: 304 11:01:12 -603.798015 25.0269 BFGS: 305 11:01:13 -605.495380 24.9610 BFGS: 306 11:01:13 -607.206560 24.9234 BFGS: 307 11:01:14 -608.951619 24.9241 BFGS: 308 11:01:14 -610.726199 24.9584 BFGS: 309 11:01:15 -612.516657 24.9999 BFGS: 310 11:01:15 -614.317559 25.0560 BFGS: 311 11:01:16 -616.125176 25.1229 BFGS: 312 11:01:16 -617.945577 25.2178 BFGS: 313 11:01:16 -619.774888 25.3372 BFGS: 314 11:01:17 -621.604312 25.4432 BFGS: 315 11:01:17 -623.433758 25.5741 BFGS: 316 11:01:18 -625.250900 25.7083 BFGS: 317 11:01:18 -627.059558 25.8649 BFGS: 318 11:01:19 -628.850974 26.0176 BFGS: 319 11:01:19 -630.623802 26.2029 BFGS: 320 11:01:20 -632.354861 26.3419 BFGS: 321 11:01:20 -634.056217 26.4934 BFGS: 322 11:01:20 -635.715575 26.6229 BFGS: 323 11:01:21 -637.337509 26.7465 BFGS: 324 11:01:21 -638.911613 26.8464 BFGS: 325 11:01:22 -640.456101 26.9548 BFGS: 326 11:01:22 -641.975463 27.0366 BFGS: 327 11:01:22 -643.495207 27.1535 BFGS: 328 11:01:22 -645.023277 27.2989 BFGS: 329 11:01:23 -646.564204 27.4953 BFGS: 330 11:01:23 -648.126287 27.7360 BFGS: 331 11:01:24 -649.713885 28.0393 BFGS: 332 11:01:24 -651.331916 28.3970 BFGS: 333 11:01:24 -652.983043 28.8158 BFGS: 334 11:01:25 -654.683236 29.3104 BFGS: 335 11:01:25 -656.440231 29.8541 BFGS: 336 11:01:25 -658.291483 30.5133 BFGS: 337 11:01:26 -660.121031 31.2007 BFGS: 338 11:01:26 -661.827440 31.9479 BFGS: 339 11:01:27 -663.439586 32.7153 BFGS: 340 11:01:28 -664.957916 33.5539 BFGS: 341 11:01:28 -666.446771 34.3669 BFGS: 342 11:01:28 -667.901067 35.2299 BFGS: 343 11:01:28 -669.367879 35.9695 BFGS: 344 11:01:29 -670.799871 36.7926 BFGS: 345 11:01:29 -672.266132 37.4023 BFGS: 346 11:01:29 -673.689496 38.1300 BFGS: 347 11:01:30 -675.158998 38.5983 BFGS: 348 11:01:30 -676.593107 39.1445 BFGS: 349 11:01:30 -678.065140 39.4568 BFGS: 350 11:01:30 -679.518142 39.7794 BFGS: 351 11:01:31 -680.995718 39.9031 BFGS: 352 11:01:31 -682.457270 40.0195 BFGS: 353 11:01:32 -683.936522 39.9711 BFGS: 354 11:01:32 -685.398849 39.9227 BFGS: 355 11:01:32 -686.872659 39.7369 BFGS: 356 11:01:33 -688.329353 39.6038 BFGS: 357 11:01:33 -689.802858 39.3203 BFGS: 358 11:01:34 -691.251284 39.1017 BFGS: 359 11:01:34 -692.724548 38.7368 BFGS: 360 11:01:35 -694.162173 38.4987 BFGS: 361 11:01:35 -695.641396 38.0490 BFGS: 362 11:01:35 -697.071745 37.7683 BFGS: 363 11:01:36 -698.553240 37.2917 BFGS: 364 11:01:36 -699.999339 36.9191 BFGS: 365 11:01:36 -701.488271 36.5608 BFGS: 366 11:01:37 -702.972561 37.0195 BFGS: 367 11:01:37 -704.497362 37.4800 BFGS: 368 11:01:38 -706.043585 37.9741 BFGS: 369 11:01:38 -707.652142 38.4797 BFGS: 370 11:01:38 -709.330226 39.0257 BFGS: 371 11:01:39 -711.159249 39.6322 BFGS: 372 11:01:39 -712.869495 40.1639 BFGS: 373 11:01:40 -714.634272 40.9910 BFGS: 374 11:01:40 -716.406698 41.7588 BFGS: 375 11:01:41 -718.246848 42.4821 BFGS: 376 11:01:41 -720.186886 43.1503 BFGS: 377 11:01:41 -722.268215 43.7632 BFGS: 378 11:01:42 -724.538184 44.3171 BFGS: 379 11:01:42 -727.039510 44.7684 BFGS: 380 11:01:42 -729.847388 45.1309 BFGS: 381 11:01:43 -733.041326 45.3465 BFGS: 382 11:01:43 -736.728721 45.3895 BFGS: 383 11:01:44 -741.022564 45.1888 BFGS: 384 11:01:44 -746.072188 44.6794 BFGS: 385 11:01:44 -751.580868 43.8148 BFGS: 386 11:01:45 -756.565929 42.7742 BFGS: 387 11:01:45 -760.264788 41.8569 BFGS: 388 11:01:46 -765.480805 40.6111 BFGS: 389 11:01:46 -769.377031 39.4243 BFGS: 390 11:01:46 -772.316155 38.3661 BFGS: 391 11:01:46 -774.916122 37.3852 BFGS: 392 11:01:47 -777.396248 36.4987 BFGS: 393 11:01:48 -779.804980 35.6298 BFGS: 394 11:01:48 -782.219005 34.8205 BFGS: 395 11:01:48 -784.605378 34.4433 BFGS: 396 11:01:49 -787.036815 34.2223 BFGS: 397 11:01:50 -789.445860 33.9226 BFGS: 398 11:01:50 -791.906897 33.6964 BFGS: 399 11:01:51 -794.365309 33.4096 BFGS: 400 11:01:51 -796.874126 33.1820 BFGS: 401 11:01:52 -799.389309 32.9228 BFGS: 402 11:01:52 -801.949283 32.7182 BFGS: 403 11:01:53 -804.522217 32.4939 BFGS: 404 11:01:53 -807.136466 32.3271 BFGS: 405 11:01:54 -809.761651 32.1531 BFGS: 406 11:01:54 -812.428050 32.0496 BFGS: 407 11:01:55 -815.097512 31.9370 BFGS: 408 11:01:56 -817.800115 31.9075 BFGS: 409 11:01:56 -820.486446 31.8386 BFGS: 410 11:01:56 -823.190754 31.8855 BFGS: 411 11:01:57 -825.839181 31.8506 BFGS: 412 11:01:57 -828.477726 31.9738 BFGS: 413 11:01:58 -830.965887 31.9009 BFGS: 414 11:01:59 -833.385341 32.1072 BFGS: 415 11:01:59 -835.518136 31.8749 BFGS: 416 11:02:00 -837.524668 32.1804 BFGS: 417 11:02:00 -839.186294 31.7426 BFGS: 418 11:02:01 -840.816494 32.0233 BFGS: 419 11:02:01 -842.319620 31.5593 BFGS: 420 11:02:01 -843.979024 31.6174 BFGS: 421 11:02:02 -845.714062 31.4772 BFGS: 422 11:02:02 -847.593299 31.7919 BFGS: 423 11:02:03 -849.547619 31.7832 BFGS: 424 11:02:03 -851.559157 31.5503 BFGS: 425 11:02:04 -853.577647 31.5725 BFGS: 426 11:02:04 -855.597256 31.5553 BFGS: 427 11:02:05 -857.588339 31.5338 BFGS: 428 11:02:05 -859.558034 31.4731 BFGS: 429 11:02:06 -861.490689 31.4248 BFGS: 430 11:02:06 -863.409440 31.3400 BFGS: 431 11:02:07 -865.304069 31.2760 BFGS: 432 11:02:07 -867.203704 31.1849 BFGS: 433 11:02:07 -869.096068 31.0948 BFGS: 434 11:02:08 -870.988265 30.9948 BFGS: 435 11:02:09 -872.806925 32.1614 BFGS: 436 11:02:09 -874.558215 33.1327 BFGS: 437 11:02:10 -876.338394 33.7883 BFGS: 438 11:02:10 -878.373199 34.1608 BFGS: 439 11:02:11 -880.518961 34.3394 BFGS: 440 11:02:11 -882.873404 34.1950 BFGS: 441 11:02:12 -885.414820 34.2776 BFGS: 442 11:02:12 -888.239074 36.5289 BFGS: 443 11:02:13 -891.289950 38.0701 BFGS: 444 11:02:13 -894.633262 39.0223 BFGS: 445 11:02:14 -898.116736 38.9051 BFGS: 446 11:02:14 -901.595657 38.0712 BFGS: 447 11:02:15 -904.937824 35.5594 BFGS: 448 11:02:15 -908.184601 34.5044 BFGS: 449 11:02:16 -911.403938 34.5545 BFGS: 450 11:02:16 -914.389618 34.2687 BFGS: 451 11:02:17 -917.431882 34.0386 BFGS: 452 11:02:17 -920.054591 33.6173 BFGS: 453 11:02:18 -922.910573 33.1473 BFGS: 454 11:02:18 -925.251391 32.7101 BFGS: 455 11:02:18 -927.847985 31.9973 BFGS: 456 11:02:19 -930.103467 32.1729 BFGS: 457 11:02:19 -932.409938 32.6518 BFGS: 458 11:02:20 -934.570764 33.4930 BFGS: 459 11:02:21 -936.675831 33.8389 BFGS: 460 11:02:21 -938.687756 34.1834 BFGS: 461 11:02:22 -940.628727 34.3381 BFGS: 462 11:02:22 -942.503683 34.4364 BFGS: 463 11:02:22 -944.312374 34.4615 BFGS: 464 11:02:23 -946.069191 34.4405 BFGS: 465 11:02:24 -947.777850 34.3820 BFGS: 466 11:02:24 -949.446356 34.2958 BFGS: 467 11:02:25 -951.081949 34.1715 BFGS: 468 11:02:26 -952.691994 34.0312 BFGS: 469 11:02:26 -954.279511 33.8547 BFGS: 470 11:02:27 -955.848218 33.6557 BFGS: 471 11:02:27 -957.393978 33.4407 BFGS: 472 11:02:28 -958.929522 33.1694 BFGS: 473 11:02:28 -960.441834 32.9187 BFGS: 474 11:02:28 -961.957902 32.5209 BFGS: 475 11:02:29 -963.470198 32.1100 BFGS: 476 11:02:29 -964.998068 31.5735 BFGS: 477 11:02:30 -966.536924 30.9775 BFGS: 478 11:02:30 -968.076603 30.3362 BFGS: 479 11:02:31 -969.617810 30.6296 BFGS: 480 11:02:31 -971.157304 31.2117 BFGS: 481 11:02:32 -972.683135 31.7545 BFGS: 482 11:02:32 -974.190437 32.2307 BFGS: 483 11:02:33 -975.687763 32.6769 BFGS: 484 11:02:33 -977.162121 33.0859 BFGS: 485 11:02:34 -978.618336 33.4354 BFGS: 486 11:02:35 -980.058295 33.7655 BFGS: 487 11:02:35 -981.477847 34.3207 BFGS: 488 11:02:36 -982.882570 35.1400 BFGS: 489 11:02:36 -984.274377 36.0076 BFGS: 490 11:02:37 -985.648974 36.9418 BFGS: 491 11:02:37 -987.010628 37.9439 BFGS: 492 11:02:38 -988.358698 39.0194 BFGS: 493 11:02:38 -989.698186 40.1334 BFGS: 494 11:02:39 -991.038369 41.2332 BFGS: 495 11:02:39 -992.389277 42.2529 BFGS: 496 11:02:40 -993.766476 43.1297 BFGS: 497 11:02:40 -995.184758 43.7802 BFGS: 498 11:02:40 -996.621687 44.3074 BFGS: 499 11:02:41 -998.046762 44.7791 BFGS: 500 11:02:41 -999.462012 45.1826 BFGS: 501 11:02:42 -1000.853803 45.5818 BFGS: 502 11:02:43 -1002.219606 45.9790 BFGS: 503 11:02:43 -1003.558535 46.3805 BFGS: 504 11:02:44 -1004.896576 46.7234 BFGS: 505 11:02:44 -1006.258172 46.9260 BFGS: 506 11:02:45 -1007.592289 47.1208 BFGS: 507 11:02:46 -1009.026822 47.0230 BFGS: 508 11:02:46 -1010.471947 46.8341 BFGS: 509 11:02:46 -1011.908903 46.5698 BFGS: 510 11:02:47 -1013.345597 46.2600 BFGS: 511 11:02:47 -1014.787131 45.9024 BFGS: 512 11:02:48 -1016.232538 46.4518 BFGS: 513 11:02:49 -1017.684390 48.1824 BFGS: 514 11:02:49 -1019.132186 49.8383 BFGS: 515 11:02:50 -1020.571540 51.4748 BFGS: 516 11:02:51 -1021.989341 53.0727 BFGS: 517 11:02:51 -1023.391058 54.6441 BFGS: 518 11:02:51 -1024.767145 56.1653 BFGS: 519 11:02:52 -1026.106405 57.6437 BFGS: 520 11:02:52 -1027.404449 59.0691 BFGS: 521 11:02:53 -1028.660612 60.4627 BFGS: 522 11:02:53 -1029.910087 61.8391 BFGS: 523 11:02:54 -1031.168022 63.2254 BFGS: 524 11:02:54 -1032.446162 64.6003 BFGS: 525 11:02:55 -1033.743919 65.9623 BFGS: 526 11:02:55 -1035.066130 67.2933 BFGS: 527 11:02:56 -1036.424877 68.6284 BFGS: 528 11:02:56 -1037.819142 69.9219 BFGS: 529 11:02:56 -1039.226398 71.1479 BFGS: 530 11:02:57 -1040.646208 72.3306 BFGS: 531 11:02:58 -1042.082216 73.4761 BFGS: 532 11:02:58 -1043.525545 74.5563 BFGS: 533 11:02:58 -1044.973418 75.5693 BFGS: 534 11:02:59 -1046.428335 76.5571 BFGS: 535 11:02:59 -1047.912789 77.5190 BFGS: 536 11:03:00 -1049.412484 78.4722 BFGS: 537 11:03:00 -1050.953488 79.4181 BFGS: 538 11:03:01 -1052.529758 80.3998 BFGS: 539 11:03:01 -1054.154205 81.3720 BFGS: 540 11:03:02 -1055.806213 82.3932 BFGS: 541 11:03:02 -1057.514820 83.4677 BFGS: 542 11:03:03 -1059.285687 84.6443 BFGS: 543 11:03:03 -1061.140774 85.9073 BFGS: 544 11:03:03 -1063.066843 87.2399 BFGS: 545 11:03:04 -1065.087080 88.5304 BFGS: 546 11:03:04 -1067.130444 89.8256 BFGS: 547 11:03:04 -1069.265088 90.9800 BFGS: 548 11:03:05 -1071.387189 92.1822 BFGS: 549 11:03:05 -1073.668930 93.1642 BFGS: 550 11:03:06 -1075.905426 94.2893 BFGS: 551 11:03:06 -1078.360326 95.1807 BFGS: 552 11:03:07 -1080.796816 97.2308 BFGS: 553 11:03:08 -1083.445850 99.8471 BFGS: 554 11:03:08 -1086.162440 102.7096 BFGS: 555 11:03:08 -1089.096714 105.7237 BFGS: 556 11:03:09 -1091.765483 108.5415 BFGS: 557 11:03:10 -1094.014428 110.9262 BFGS: 558 11:03:10 -1096.010768 113.0441 BFGS: 559 11:03:11 -1097.869968 115.0129 BFGS: 560 11:03:11 -1099.849839 117.0982 BFGS: 561 11:03:12 -1102.124115 119.5718 BFGS: 562 11:03:12 -1104.688385 122.5440 BFGS: 563 11:03:13 -1107.557148 126.0869 BFGS: 564 11:03:13 -1110.394738 129.8192 BFGS: 565 11:03:14 -1113.224679 133.6950 BFGS: 566 11:03:15 -1115.994202 137.5876 BFGS: 567 11:03:15 -1118.678601 141.5211 BFGS: 568 11:03:16 -1121.436737 145.3454 BFGS: 569 11:03:16 -1123.840462 149.2454 BFGS: 570 11:03:17 -1127.180940 152.8869 BFGS: 571 11:03:18 -1129.539286 156.6649 BFGS: 572 11:03:18 -1132.683004 160.0157 BFGS: 573 11:03:19 -1136.012218 163.9382 BFGS: 574 11:03:20 -1139.259315 166.4529 BFGS: 575 11:03:21 -1142.325552 170.2763 BFGS: 576 11:03:22 -1145.615303 171.2699 BFGS: 577 11:03:22 -1148.556996 173.6247 BFGS: 578 11:03:23 -1151.683128 174.2286 BFGS: 579 11:03:23 -1154.632777 174.6997 BFGS: 580 11:03:24 -1157.797279 174.3992 BFGS: 581 11:03:24 -1160.633602 173.5368 BFGS: 582 11:03:25 -1164.120542 172.4082 BFGS: 583 11:03:25 -1166.795761 170.9471 BFGS: 584 11:03:26 -1170.532367 168.5013 BFGS: 585 11:03:27 -1173.518206 167.5076 BFGS: 586 11:03:27 -1177.786721 163.9310 BFGS: 587 11:03:27 -1181.585105 163.1242 BFGS: 588 11:03:28 -1186.088978 159.9728 BFGS: 589 11:03:28 -1190.743703 158.4588 BFGS: 590 11:03:29 -1195.879954 155.3236 BFGS: 591 11:03:29 -1201.243836 152.9229 BFGS: 592 11:03:29 -1207.005851 149.3866 BFGS: 593 11:03:30 -1212.945811 146.2833 BFGS: 594 11:03:30 -1219.282159 142.2744 BFGS: 595 11:03:30 -1225.715695 138.8245 BFGS: 596 11:03:31 -1232.641805 134.3516 BFGS: 597 11:03:31 -1239.466573 130.8977 BFGS: 598 11:03:32 -1246.892347 125.7722 BFGS: 599 11:03:32 -1253.978342 122.3728 BFGS: 600 11:03:33 -1260.876304 117.0579 BFGS: 601 11:03:34 -1268.269557 112.6248 BFGS: 602 11:03:34 -1275.701505 106.1274 BFGS: 603 11:03:35 -1283.949698 98.9680 BFGS: 604 11:03:35 -1292.234947 89.7999 BFGS: 605 11:03:36 -1300.391342 81.0909 BFGS: 606 11:03:37 -1309.297638 70.7019 BFGS: 607 11:03:37 -1318.871302 67.9539 BFGS: 608 11:03:38 -1328.212439 59.8389 BFGS: 609 11:03:39 -1336.468350 55.9175 BFGS: 610 11:03:39 -1343.821059 49.4957 BFGS: 611 11:03:40 -1350.536189 44.5408 BFGS: 612 11:03:41 -1356.665084 39.8074 BFGS: 613 11:03:41 -1362.191327 39.4538 BFGS: 614 11:03:42 -1367.296556 40.1797 BFGS: 615 11:03:42 -1371.906182 40.6521 BFGS: 616 11:03:43 -1376.121036 41.1860 BFGS: 617 11:03:44 -1379.919988 41.5218 BFGS: 618 11:03:45 -1383.380273 41.8472 BFGS: 619 11:03:45 -1386.524645 42.0498 BFGS: 620 11:03:46 -1389.421023 42.2267 BFGS: 621 11:03:47 -1392.105452 42.3240 BFGS: 622 11:03:48 -1394.625721 42.3899 BFGS: 623 11:03:49 -1397.011727 42.4099 BFGS: 624 11:03:49 -1399.295136 42.3932 BFGS: 625 11:03:50 -1401.494639 42.3346 BFGS: 626 11:03:50 -1403.631177 42.2379 BFGS: 627 11:03:51 -1405.717188 42.1008 BFGS: 628 11:03:51 -1407.760401 41.9215 BFGS: 629 11:03:52 -1409.767502 41.7003 BFGS: 630 11:03:53 -1411.745310 41.4443 BFGS: 631 11:03:54 -1413.698751 41.1465 BFGS: 632 11:03:54 -1415.630118 40.8007 BFGS: 633 11:03:55 -1417.541782 40.4235 BFGS: 634 11:03:55 -1419.433069 39.9967 BFGS: 635 11:03:56 -1421.309171 39.5229 BFGS: 636 11:03:57 -1423.169834 38.9959 BFGS: 637 11:03:57 -1425.013324 38.4228 BFGS: 638 11:03:58 -1426.840454 37.7936 BFGS: 639 11:03:59 -1428.649378 38.5132 BFGS: 640 11:03:59 -1430.437746 40.3249 BFGS: 641 11:04:00 -1432.203245 42.1155 BFGS: 642 11:04:00 -1433.946204 43.8508 BFGS: 643 11:04:01 -1435.665477 45.5217 BFGS: 644 11:04:01 -1437.355418 47.0715 BFGS: 645 11:04:02 -1439.017481 48.4954 BFGS: 646 11:04:03 -1440.656331 49.6996 BFGS: 647 11:04:03 -1442.272708 50.6963 BFGS: 648 11:04:03 -1443.865008 51.3774 BFGS: 649 11:04:04 -1445.447657 51.7721 BFGS: 650 11:04:05 -1447.028472 51.7688 BFGS: 651 11:04:06 -1448.625531 51.4376 BFGS: 652 11:04:06 -1450.273997 50.6066 BFGS: 653 11:04:07 -1452.012563 49.3883 BFGS: 654 11:04:08 -1453.925113 51.3857 BFGS: 655 11:04:08 -1456.161911 53.3467 BFGS: 656 11:04:09 -1459.012413 54.9178 BFGS: 657 11:04:10 -1463.256955 55.6045 BFGS: 658 11:04:10 -1469.468365 53.8892 BFGS: 659 11:04:11 -1476.894464 50.3401 BFGS: 660 11:04:11 -1484.382977 47.7187 BFGS: 661 11:04:12 -1492.287865 47.8783 BFGS: 662 11:04:12 -1498.148969 49.0948 BFGS: 663 11:04:13 -1506.326534 49.8563 BFGS: 664 11:04:13 -1511.930903 50.6725 BFGS: 665 11:04:14 -1519.275749 48.6250 BFGS: 666 11:04:14 -1528.032681 46.4008 BFGS: 667 11:04:15 -1535.776261 50.2024 BFGS: 668 11:04:15 -1544.054260 53.2635 BFGS: 669 11:04:16 -1551.375227 55.6012 BFGS: 670 11:04:17 -1555.824397 56.1893 BFGS: 671 11:04:17 -1559.320750 56.4043 BFGS: 672 11:04:19 -1562.421184 56.2807 BFGS: 673 11:04:20 -1565.384867 56.1056 BFGS: 674 11:04:21 -1568.299083 58.5625 BFGS: 675 11:04:22 -1571.221416 61.8946 BFGS: 676 11:04:23 -1574.173453 64.2494 BFGS: 677 11:04:24 -1577.112141 68.0554 BFGS: 678 11:04:25 -1580.106711 68.6979 BFGS: 679 11:04:25 -1582.997126 73.1471 BFGS: 680 11:04:26 -1585.942954 73.9503 BFGS: 681 11:04:27 -1588.826497 76.5792 BFGS: 682 11:04:27 -1591.723986 78.0883 BFGS: 683 11:04:28 -1594.615720 79.9232 BFGS: 684 11:04:29 -1597.538786 81.4357 BFGS: 685 11:04:30 -1600.510429 83.0316 BFGS: 686 11:04:31 -1603.560459 84.5089 BFGS: 687 11:04:32 -1606.717036 86.0956 BFGS: 688 11:04:33 -1610.051515 87.5486 BFGS: 689 11:04:33 -1613.572409 89.0231 BFGS: 690 11:04:34 -1617.281269 90.0089 BFGS: 691 11:04:34 -1621.108931 90.7016 BFGS: 692 11:04:34 -1625.045991 90.4739 BFGS: 693 11:04:35 -1629.020554 89.8276 BFGS: 694 11:04:36 -1633.168930 87.5838 BFGS: 695 11:04:37 -1637.244767 85.6514 BFGS: 696 11:04:38 -1641.874661 86.5933 BFGS: 697 11:04:39 -1645.944980 78.8252 BFGS: 698 11:04:39 -1651.781143 88.5419 BFGS: 699 11:04:40 -1656.904635 73.9056 BFGS: 700 11:04:41 -1665.310589 60.9830 BFGS: 701 11:04:42 -1674.319160 72.1368 BFGS: 702 11:04:42 -1682.858442 73.2821 BFGS: 703 11:04:43 -1689.825206 69.0166 BFGS: 704 11:04:45 -1695.758068 60.6377 BFGS: 705 11:04:45 -1699.877249 48.0514 BFGS: 706 11:04:46 -1702.068603 47.2743 BFGS: 707 11:04:47 -1704.295106 49.8162 BFGS: 708 11:04:48 -1705.894393 49.0337 BFGS: 709 11:04:48 -1707.807381 48.7954 BFGS: 710 11:04:49 -1709.917595 48.6999 BFGS: 711 11:04:49 -1712.171170 48.9574 BFGS: 712 11:04:50 -1714.507411 49.4228 BFGS: 713 11:04:50 -1716.881602 50.1025 BFGS: 714 11:04:51 -1719.243349 50.8360 BFGS: 715 11:04:52 -1721.555552 51.5175 BFGS: 716 11:04:52 -1723.847617 52.0546 BFGS: 717 11:04:53 -1726.316867 52.4657 BFGS: 718 11:04:53 -1729.393022 52.6714 BFGS: 719 11:04:54 -1733.692770 51.5984 BFGS: 720 11:04:54 -1738.345324 47.0372 BFGS: 721 11:04:55 -1742.315739 39.8587 BFGS: 722 11:04:55 -1744.582243 33.2608 BFGS: 723 11:04:56 -1745.971566 29.1670 BFGS: 724 11:04:57 -1748.696388 24.1221 BFGS: 725 11:04:58 -1751.563976 20.4538 BFGS: 726 11:04:58 -1753.866053 19.6824 BFGS: 727 11:04:58 -1755.435901 19.8573 BFGS: 728 11:04:58 -1756.636791 21.4646 BFGS: 729 11:04:59 -1757.637710 21.2570 BFGS: 730 11:05:00 -1758.951917 21.1252 BFGS: 731 11:05:01 -1759.747467 20.3513 BFGS: 732 11:05:01 -1760.156847 21.5493 BFGS: 733 11:05:02 -1760.612077 21.6656 BFGS: 734 11:05:03 -1761.045955 18.8986 BFGS: 735 11:05:04 -1761.565307 22.1386 BFGS: 736 11:05:05 -1762.064412 22.7609 BFGS: 737 11:05:06 -1762.722054 24.5064 BFGS: 738 11:05:06 -1763.384587 29.7507 BFGS: 739 11:05:07 -1764.218069 34.3212 BFGS: 740 11:05:08 -1764.888518 33.4227 BFGS: 741 11:05:09 -1765.340908 29.5956 BFGS: 742 11:05:09 -1765.667051 25.5974 BFGS: 743 11:05:10 -1765.991952 25.0892 BFGS: 744 11:05:11 -1766.500405 25.1066 BFGS: 745 11:05:12 -1767.197349 24.8852 BFGS: 746 11:05:12 -1767.936641 24.8610 BFGS: 747 11:05:13 -1768.700484 25.0550 BFGS: 748 11:05:13 -1769.480014 25.4601 BFGS: 749 11:05:14 -1770.275091 25.9725 BFGS: 750 11:05:14 -1771.103663 26.4970 BFGS: 751 11:05:15 -1771.978489 26.8047 BFGS: 752 11:05:15 -1772.937434 26.7305 BFGS: 753 11:05:15 -1773.974401 25.9724 BFGS: 754 11:05:16 -1775.134031 26.9550 BFGS: 755 11:05:17 -1776.365312 27.7088 BFGS: 756 11:05:18 -1777.878432 27.1258 BFGS: 757 11:05:18 -1778.914881 27.6793 BFGS: 758 11:05:19 -1780.431379 24.8043 BFGS: 759 11:05:19 -1781.971676 21.3880 BFGS: 760 11:05:20 -1783.886969 20.6984 BFGS: 761 11:05:21 -1786.318110 22.6986 BFGS: 762 11:05:21 -1788.733486 27.5284 BFGS: 763 11:05:22 -1790.515491 33.4025 BFGS: 764 11:05:22 -1791.977010 36.7766 BFGS: 765 11:05:23 -1793.454024 33.7693 BFGS: 766 11:05:24 -1794.852934 25.3815 BFGS: 767 11:05:25 -1796.375471 18.0450 BFGS: 768 11:05:25 -1797.923455 18.0948 BFGS: 769 11:05:26 -1799.675551 21.8531 BFGS: 770 11:05:26 -1801.697975 25.2805 BFGS: 771 11:05:27 -1803.875018 26.9169 BFGS: 772 11:05:27 -1806.227169 28.3372 BFGS: 773 11:05:28 -1808.704527 31.5495 BFGS: 774 11:05:29 -1811.281205 34.6135 BFGS: 775 11:05:29 -1813.926998 37.1871 BFGS: 776 11:05:30 -1816.463819 38.5799 BFGS: 777 11:05:31 -1818.833685 37.6234 BFGS: 778 11:05:31 -1821.202810 36.2794 BFGS: 779 11:05:32 -1823.998675 35.6327 BFGS: 780 11:05:32 -1826.965317 32.6175 BFGS: 781 11:05:33 -1830.444431 27.2600 BFGS: 782 11:05:34 -1833.438228 28.4172 BFGS: 783 11:05:35 -1834.788155 35.3910 BFGS: 784 11:05:36 -1836.286028 35.8937 BFGS: 785 11:05:37 -1837.439222 32.6731 BFGS: 786 11:05:37 -1838.617240 31.3197 BFGS: 787 11:05:38 -1839.856669 29.3658 BFGS: 788 11:05:38 -1840.464853 29.1431 BFGS: 789 11:05:39 -1841.400021 27.1819 BFGS: 790 11:05:39 -1842.311246 26.9927 BFGS: 791 11:05:40 -1845.173201 27.5701 BFGS: 792 11:05:40 -1849.144107 29.5247 BFGS: 793 11:05:41 -1853.079578 31.5493 BFGS: 794 11:05:42 -1855.550419 30.8366 BFGS: 795 11:05:42 -1856.685824 27.5034 BFGS: 796 11:05:43 -1857.212701 24.7875 BFGS: 797 11:05:44 -1857.586312 22.6291 BFGS: 798 11:05:45 -1857.909503 20.5738 BFGS: 799 11:05:45 -1858.212554 18.9740 BFGS: 800 11:05:46 -1858.516875 17.4276 BFGS: 801 11:05:47 -1858.917163 15.7997 BFGS: 802 11:05:47 -1859.310363 14.8335 BFGS: 803 11:05:48 -1859.650978 15.0845 BFGS: 804 11:05:49 -1859.883266 16.3208 BFGS: 805 11:05:49 -1860.092206 17.3252 BFGS: 806 11:05:50 -1860.304172 17.2779 BFGS: 807 11:05:51 -1860.589769 15.7372 BFGS: 808 11:05:52 -1861.050652 14.3473 BFGS: 809 11:05:53 -1861.660275 16.1079 BFGS: 810 11:05:54 -1862.162992 13.8358 BFGS: 811 11:05:54 -1862.400044 9.9746 BFGS: 812 11:05:55 -1862.503500 8.8330 BFGS: 813 11:05:56 -1862.571554 9.1627 BFGS: 814 11:05:57 -1862.640953 8.9853 BFGS: 815 11:05:58 -1862.702132 8.2854 BFGS: 816 11:05:59 -1862.744029 7.6040 BFGS: 817 11:06:00 -1862.770528 7.1973 BFGS: 818 11:06:01 -1862.790812 7.0588 BFGS: 819 11:06:01 -1862.806679 7.0891 BFGS: 820 11:06:02 -1862.823142 7.2229 BFGS: 821 11:06:03 -1862.854842 7.4563 BFGS: 822 11:06:03 -1862.931548 7.9736 BFGS: 823 11:06:04 -1863.143527 9.2972 BFGS: 824 11:06:05 -1863.463576 11.1235 BFGS: 825 11:06:06 -1863.806417 13.0992 BFGS: 826 11:06:06 -1864.147012 15.0893 BFGS: 827 11:06:07 -1864.479555 16.9195 BFGS: 828 11:06:08 -1864.850089 18.3627 BFGS: 829 11:06:08 -1865.438215 19.2010 BFGS: 830 11:06:09 -1866.420595 18.8018 BFGS: 831 11:06:10 -1867.667692 16.2302 BFGS: 832 11:06:11 -1868.705602 12.8147 BFGS: 833 11:06:12 -1869.029758 15.8097 BFGS: 834 11:06:13 -1869.378129 18.1075 BFGS: 835 11:06:14 -1869.655499 18.7906 BFGS: 836 11:06:14 -1869.751832 15.1152 BFGS: 837 11:06:15 -1869.819717 14.4074 BFGS: 838 11:06:15 -1869.883269 13.8016 BFGS: 839 11:06:16 -1869.913815 13.9107 BFGS: 840 11:06:17 -1869.942122 13.8691 BFGS: 841 11:06:18 -1870.002055 13.4875 BFGS: 842 11:06:19 -1870.079791 13.2695 BFGS: 843 11:06:19 -1870.273237 12.3974 BFGS: 844 11:06:20 -1870.621091 10.5525 BFGS: 845 11:06:21 -1871.341658 8.2889 BFGS: 846 11:06:22 -1872.383454 6.2725 BFGS: 847 11:06:22 -1873.274151 6.8684 BFGS: 848 11:06:23 -1873.558023 6.9542 BFGS: 849 11:06:24 -1873.637344 6.9810 BFGS: 850 11:06:24 -1873.688596 6.8471 BFGS: 851 11:06:25 -1873.713884 6.7560 BFGS: 852 11:06:26 -1873.733425 6.7504 BFGS: 853 11:06:26 -1873.744727 6.7415 BFGS: 854 11:06:27 -1873.754127 6.7517 BFGS: 855 11:06:28 -1873.759639 6.7261 BFGS: 856 11:06:29 -1873.776395 6.6618 BFGS: 857 11:06:29 -1873.802261 6.5325 BFGS: 858 11:06:30 -1873.875184 6.2504 BFGS: 859 11:06:30 -1874.029220 5.6757 BFGS: 860 11:06:31 -1874.346200 6.2022 BFGS: 861 11:06:32 -1874.789688 7.4410 BFGS: 862 11:06:33 -1875.221294 7.3221 BFGS: 863 11:06:34 -1875.530536 7.0421 BFGS: 864 11:06:35 -1875.709328 6.3140 BFGS: 865 11:06:36 -1875.786683 6.0919 BFGS: 866 11:06:36 -1875.832842 6.3521 BFGS: 867 11:06:37 -1875.859807 5.7726 BFGS: 868 11:06:38 -1875.872736 5.9596 BFGS: 869 11:06:39 -1875.878498 5.9632 BFGS: 870 11:06:40 -1875.881103 6.1275 BFGS: 871 11:06:40 -1875.882465 6.2736 BFGS: 872 11:06:41 -1875.883619 6.4317 BFGS: 873 11:06:42 -1875.885457 6.6344 BFGS: 874 11:06:43 -1875.889409 6.9053 BFGS: 875 11:06:44 -1875.898712 7.2959 BFGS: 876 11:06:44 -1875.921517 7.8027 BFGS: 877 11:06:45 -1875.975655 8.4296 BFGS: 878 11:06:46 -1876.091015 8.7925 BFGS: 879 11:06:46 -1876.277794 8.2078 BFGS: 880 11:06:47 -1876.446585 5.9937 BFGS: 881 11:06:48 -1876.511759 5.1200 BFGS: 882 11:06:49 -1876.520507 5.3654 BFGS: 883 11:06:49 -1876.521152 5.3729 BFGS: 884 11:06:49 -1876.521421 5.3890 BFGS: 885 11:06:50 -1876.521527 5.3911 BFGS: 886 11:06:51 -1876.521570 5.3945 BFGS: 887 11:06:51 -1876.521588 5.3943 BFGS: 888 11:06:52 -1876.521591 5.3946 BFGS: 889 11:06:53 -1876.521611 5.3922 BFGS: 890 11:06:54 -1876.521635 5.3913 BFGS: 891 11:06:54 -1876.521710 5.3865 BFGS: 892 11:06:55 -1876.521894 5.3804 BFGS: 893 11:06:56 -1876.522384 5.3662 BFGS: 894 11:06:56 -1876.523655 5.3419 BFGS: 895 11:06:57 -1876.526976 5.2896 BFGS: 896 11:06:58 -1876.535569 5.1825 BFGS: 897 11:06:59 -1876.557408 4.9426 BFGS: 898 11:06:59 -1876.609345 5.1280 BFGS: 899 11:07:00 -1876.723347 5.1408 BFGS: 900 11:07:01 -1876.909307 4.2711 BFGS: 901 11:07:02 -1877.088057 3.3342 BFGS: 902 11:07:03 -1877.158897 1.5440 BFGS: 903 11:07:04 -1877.169015 1.1250 BFGS: 904 11:07:05 -1877.169666 1.0994 BFGS: 905 11:07:05 -1877.169724 1.1037 BFGS: 906 11:07:06 -1877.169751 1.1091 BFGS: 907 11:07:06 -1877.169763 1.1133 BFGS: 908 11:07:07 -1877.169768 1.1161 BFGS: 909 11:07:07 -1877.169770 1.1182 BFGS: 910 11:07:08 -1877.169771 1.1190 BFGS: 911 11:07:09 -1877.169772 1.1202 BFGS: 912 11:07:09 -1877.169772 1.1204 BFGS: 913 11:07:10 -1877.169774 1.1211 BFGS: 914 11:07:10 -1877.169777 1.1218 BFGS: 915 11:07:11 -1877.169785 1.1227 BFGS: 916 11:07:11 -1877.169805 1.1241 BFGS: 917 11:07:12 -1877.169858 1.1261 BFGS: 918 11:07:13 -1877.169995 1.1285 BFGS: 919 11:07:14 -1877.170351 1.1301 BFGS: 920 11:07:14 -1877.171271 1.1266 BFGS: 921 11:07:14 -1877.173600 1.1049 BFGS: 922 11:07:15 -1877.179190 1.0310 BFGS: 923 11:07:15 -1877.190960 0.8391 BFGS: 924 11:07:16 -1877.209245 0.7137 BFGS: 925 11:07:16 -1877.224833 0.5484 BFGS: 926 11:07:17 -1877.230180 0.2345 BFGS: 927 11:07:17 -1877.230796 0.2034 BFGS: 928 11:07:18 -1877.230819 0.2087 BFGS: 929 11:07:19 -1877.230820 0.2100 BFGS: 930 11:07:19 -1877.230821 0.2118 BFGS: 931 11:07:20 -1877.230821 0.2119 BFGS: 932 11:07:21 -1877.230822 0.2128 BFGS: 933 11:07:22 -1877.230824 0.2135 BFGS: 934 11:07:23 -1877.230829 0.2147 BFGS: 935 11:07:24 -1877.230842 0.2162 BFGS: 936 11:07:24 -1877.230875 0.2181 BFGS: 937 11:07:25 -1877.230962 0.2199 BFGS: 938 11:07:26 -1877.231181 0.2837 BFGS: 939 11:07:26 -1877.231710 0.3850 BFGS: 940 11:07:26 -1877.232839 0.4894 BFGS: 941 11:07:26 -1877.234652 0.5009 BFGS: 942 11:07:27 -1877.236309 0.3244 BFGS: 943 11:07:27 -1877.236955 0.0999 BFGS: 944 11:07:27 -1877.237051 0.0072 BFGS: 945 11:07:27 -1877.237056 0.0024 BFGS: 946 11:07:28 -1877.237056 0.0006 BFGS: 947 11:07:28 -1877.237056 0.0001 BFGS: 948 11:07:29 -1877.237056 0.0000 BFGS: 949 11:07:29 -1877.237056 0.0000 BFGS: 950 11:07:29 -1877.237056 0.0000 BFGS: 951 11:07:30 -1877.237056 0.0000 BFGS: 952 11:07:30 -1877.237056 0.0000 BFGS: 953 11:07:31 -1877.237056 0.0000 BFGS: 954 11:07:32 -1877.237056 0.0000 Minimization converged after 954 steps. Maximum force component: 9.345361509551908e-09 eV/Angstrom Maximum stress component: 1.4978973657127711e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.18922925 0.57199011 0.13017744] [0.31077075 0.42800989 0.63017744] [0.81077075 0.07199011 0.36982256] [0.68922925 0.92800989 0.86982256] [0.41186237 0.55484656 0.77905102] [0.08813763 0.44515344 0.27905102] [0.58813763 0.05484656 0.72094898] [0.91186237 0.94515344 0.22094898] [0.96055901 0.26623817 0.22353883] [0.53944099 0.73376183 0.72353883] [0.03944099 0.76623817 0.27646117] [0.46055901 0.23376183 0.77646117] [0.72921188 0.15949724 0.21060482] [0.77078812 0.84050276 0.71060482] [0.27078812 0.65949724 0.28939518] [0.22921188 0.34050276 0.78939518] [0.34160171 0.21194884 0.86268429] [0.15839829 0.78805116 0.36268429] [0.65839829 0.71194884 0.63731571] [0.84160171 0.28805116 0.13731571] [0.07410693 0.20908524 0.85837197] [0.42589307 0.79091476 0.35837197] [0.92589307 0.70908524 0.64162803] [0.57410693 0.29091476 0.14162803] [0.68074325 0.56349792 0.25969929] [0.81925675 0.43650208 0.75969929] [0.31925675 0.06349792 0.24030071] [0.18074325 0.93650208 0.74030071] [0.1993282 0.59650438 0.90998285] [0.3006718 0.40349562 0.40998285] [0.8006718 0.09650438 0.59001715] [0.6993282 0.90349562 0.09001715] [0.69699095 0.40840283 0.99223446] [0.80300905 0.59159717 0.49223446] [0.30300905 0.90840283 0.50776554] [0.19699095 0.09159717 0.00776554]] cellpar = Cell([2.3063980036249374, 2.377385573174114, 6.288676597638598]) forces = [[ 1.77308865e-09 -5.10463054e-09 7.16426715e-11] [-1.77308865e-09 5.10463054e-09 7.16426715e-11] [-1.77308865e-09 -5.10463054e-09 -7.16426715e-11] [ 1.77308865e-09 5.10463054e-09 -7.16426715e-11] [-4.35072831e-10 4.25065475e-10 2.49977391e-09] [ 4.35072831e-10 -4.25065475e-10 2.49977391e-09] [ 4.35072831e-10 4.25065475e-10 -2.49977391e-09] [-4.35072831e-10 -4.25065475e-10 -2.49977391e-09] [-1.37948809e-09 -5.05843414e-10 -3.69771149e-09] [ 1.37948809e-09 5.05843414e-10 -3.69771149e-09] [ 1.37948809e-09 -5.05843414e-10 3.69771149e-09] [-1.37948809e-09 5.05843414e-10 3.69771149e-09] [ 2.05585698e-09 -2.15340373e-09 3.73720305e-09] [-2.05585698e-09 2.15340373e-09 3.73720305e-09] [-2.05585698e-09 -2.15340373e-09 -3.73720305e-09] [ 2.05585698e-09 2.15340373e-09 -3.73720305e-09] [ 3.53993696e-09 -2.49280140e-09 -4.22008530e-09] [-3.53993696e-09 2.49280140e-09 -4.22008530e-09] [-3.53993696e-09 -2.49280140e-09 4.22008530e-09] [ 3.53993696e-09 2.49280140e-09 4.22008530e-09] [-3.22805413e-09 -5.09243409e-09 -4.30832781e-09] [ 3.22805413e-09 5.09243409e-09 -4.30832781e-09] [ 3.22805413e-09 -5.09243409e-09 4.30832781e-09] [-3.22805413e-09 5.09243409e-09 4.30832781e-09] [-9.17794248e-12 2.45343655e-09 1.75829828e-09] [ 9.17794248e-12 -2.45343655e-09 1.75829828e-09] [ 9.17794248e-12 2.45343655e-09 -1.75829828e-09] [-9.17794248e-12 -2.45343655e-09 -1.75829828e-09] [-4.07314049e-09 6.98031077e-11 -1.16850748e-09] [ 4.07314049e-09 -6.98031077e-11 -1.16850748e-09] [ 4.07314049e-09 6.98031077e-11 1.16850748e-09] [-4.07314049e-09 -6.98031077e-11 1.16850748e-09] [ 3.75141009e-09 2.20658228e-09 -9.34536151e-09] [-3.75141009e-09 -2.20658228e-09 -9.34536151e-09] [-3.75141009e-09 2.20658228e-09 9.34536151e-09] [ 3.75141009e-09 -2.20658228e-09 9.34536151e-09]] stress = [-1.16055512e-09 -1.49789737e-09 -1.03676474e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -52.1454737856 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0