element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB4C4D2_aP44_2_2i_8i_8i_4i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', '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', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6692', '2.0595391', '2.3540007', '85.9186', '99.9989', '77.5227', '0.12328596', '0.68833214', '0.94405784', '0.24233505', '0.67481761', '0.74329213', '0.28751347', '0.47809483', '0.67755961', '0.32298576', '0.61764881', '0.57358663', '0.21601656', '0.88754503', '0.76943875', '0.18410823', '0.85040683', '0.61525635', '0.80872337', '0.85306044', '0.987039', '0.80784154', '0.85095895', '0.82864111', '0.093406664', '0.66664621', '0.12800664', '0.39756078', '0.54668391', '0.086657763', '0.54004699', '0.091041342', '0.70597518', '0.22102149', '0.63531942', '0.063913038', '0.88981751', '0.80356954', '0.91688319', '0.25865443', '0.61805537', '0.86031968', '0.19858642', '0.81541748', '0.70671696', '0.28467702', '0.58343822', '0.65766836', '0.33073756', '0.15690925', '0.76914264', '0.58763805', '0.17212251', '0.60503015', '0.43834845', '0.29412414', '0.56019633', '0.80033954', '0.10546599', '0.56057226', '0.19971516', '0.28638766', '0.75332662', '0.28533174', '0.070391748', '0.85205765'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.12328596 0.68833214 0.94405784] [0.24233505 0.67481761 0.74329213] [0.28751347 0.47809483 0.67755961] [0.32298576 0.61764881 0.57358663] [0.21601656 0.88754503 0.76943875] [0.18410823 0.85040683 0.61525635] [0.80872337 0.85306044 0.987039 ] [0.80784154 0.85095895 0.82864111] [0.09340666 0.66664621 0.12800664] [0.39756078 0.54668391 0.08665776] [0.54004699 0.09104134 0.70597518] [0.22102149 0.63531942 0.06391304] [0.88981751 0.80356954 0.91688319] [0.25865443 0.61805537 0.86031968] [0.19858642 0.81541748 0.70671696] [0.28467702 0.58343822 0.65766836] [0.33073756 0.15690925 0.76914264] [0.58763805 0.17212251 0.60503015] [0.43834845 0.29412414 0.56019633] [0.80033954 0.10546599 0.56057226] [0.19971516 0.28638766 0.75332662] [0.28533174 0.07039175 0.85205765]] spacegroup = 2 cell = [[4.6692, 0, 0], [2.0776501314948, 9.3892768034125, 0], [-1.908411402862, 1.2235055998199, 10.75498375892]] ========================================= Step Time Energy fmax BFGS: 0 10:53:43 -259.333983 91.5057 BFGS: 1 10:53:43 -303.247238 60.6002 BFGS: 2 10:53:43 -316.944565 25.6144 BFGS: 3 10:53:43 -320.623571 46.0664 BFGS: 4 10:53:43 -323.583613 35.0956 BFGS: 5 10:53:44 -326.475184 20.8111 BFGS: 6 10:53:44 -330.739009 15.9065 BFGS: 7 10:53:44 -334.039491 16.1984 BFGS: 8 10:53:44 -335.373895 16.8908 BFGS: 9 10:53:44 -337.077958 14.0192 BFGS: 10 10:53:44 -338.623835 11.9148 BFGS: 11 10:53:44 -340.219148 12.9528 BFGS: 12 10:53:44 -341.944628 14.5595 BFGS: 13 10:53:44 -343.396901 19.9973 BFGS: 14 10:53:44 -346.739333 30.0102 BFGS: 15 10:53:44 -350.081314 39.1824 BFGS: 16 10:53:44 -352.884593 35.7986 BFGS: 17 10:53:44 -352.883697 77.5091 BFGS: 18 10:53:45 -356.664031 77.1336 BFGS: 19 10:53:45 -361.837901 78.8548 BFGS: 20 10:53:45 -366.595487 97.7009 BFGS: 21 10:53:45 -372.177046 86.2701 BFGS: 22 10:53:45 -376.306521 63.8363 BFGS: 23 10:53:45 -380.822523 52.4062 BFGS: 24 10:53:45 -384.945372 37.1023 BFGS: 25 10:53:45 -388.997995 39.8857 BFGS: 26 10:53:45 -393.160549 47.1832 BFGS: 27 10:53:45 -397.246581 44.8529 BFGS: 28 10:53:46 -400.877227 42.5051 BFGS: 29 10:53:46 -404.360014 42.5674 BFGS: 30 10:53:46 -407.690148 39.3538 BFGS: 31 10:53:46 -410.918766 37.8317 BFGS: 32 10:53:46 -414.217274 41.9854 BFGS: 33 10:53:46 -417.443937 45.5870 BFGS: 34 10:53:46 -420.608143 48.8161 BFGS: 35 10:53:47 -423.706434 49.6606 BFGS: 36 10:53:47 -426.708202 50.9993 BFGS: 37 10:53:47 -429.453544 52.0234 BFGS: 38 10:53:48 -432.123332 52.3670 BFGS: 39 10:53:48 -434.739368 52.6808 BFGS: 40 10:53:48 -437.552639 50.5056 BFGS: 41 10:53:49 -441.130403 44.8963 BFGS: 42 10:53:49 -444.707314 39.4024 BFGS: 43 10:53:49 -448.235104 35.0107 BFGS: 44 10:53:50 -451.725614 30.7273 BFGS: 45 10:53:50 -455.151473 26.6566 BFGS: 46 10:53:50 -458.420198 24.4241 BFGS: 47 10:53:50 -461.700555 22.8188 BFGS: 48 10:53:50 -464.929141 25.2450 BFGS: 49 10:53:50 -468.248403 27.3642 BFGS: 50 10:53:50 -471.559948 30.5400 BFGS: 51 10:53:51 -474.894615 34.1281 BFGS: 52 10:53:51 -478.216116 38.1849 BFGS: 53 10:53:51 -481.514787 42.9696 BFGS: 54 10:53:51 -484.795767 46.7678 BFGS: 55 10:53:51 -488.028792 52.1765 BFGS: 56 10:53:51 -491.274631 55.7332 BFGS: 57 10:53:51 -494.475609 60.3008 BFGS: 58 10:53:51 -497.696323 62.7040 BFGS: 59 10:53:51 -500.851629 66.0943 BFGS: 60 10:53:52 -504.026846 67.7223 BFGS: 61 10:53:52 -507.180493 69.8289 BFGS: 62 10:53:52 -510.351048 71.5770 BFGS: 63 10:53:52 -513.528516 72.7474 BFGS: 64 10:53:52 -516.742208 75.4104 BFGS: 65 10:53:52 -520.057890 75.1070 BFGS: 66 10:53:53 -523.436863 76.7017 BFGS: 67 10:53:53 -526.881293 74.7813 BFGS: 68 10:53:53 -530.330083 74.1557 BFGS: 69 10:53:53 -533.787592 71.2561 BFGS: 70 10:53:53 -537.218409 67.8478 BFGS: 71 10:53:54 -540.718586 64.4066 BFGS: 72 10:53:54 -544.239966 60.1289 BFGS: 73 10:53:54 -547.777709 56.4105 BFGS: 74 10:53:54 -551.334011 54.5727 BFGS: 75 10:53:54 -554.869752 58.3426 BFGS: 76 10:53:54 -558.451437 61.8813 BFGS: 77 10:53:55 -562.078963 65.0081 BFGS: 78 10:53:55 -565.765298 67.5705 BFGS: 79 10:53:55 -569.524672 69.6205 BFGS: 80 10:53:55 -573.158822 70.6155 BFGS: 81 10:53:55 -576.733926 72.5646 BFGS: 82 10:53:56 -580.274091 73.1299 BFGS: 83 10:53:56 -583.979559 72.8472 BFGS: 84 10:53:56 -587.777485 74.6453 BFGS: 85 10:53:56 -591.556033 72.4007 BFGS: 86 10:53:56 -595.330153 73.7205 BFGS: 87 10:53:57 -599.127482 70.6995 BFGS: 88 10:53:57 -602.929560 67.4094 BFGS: 89 10:53:57 -606.690128 64.4230 BFGS: 90 10:53:57 -610.407115 60.9643 BFGS: 91 10:53:57 -614.082878 57.8398 BFGS: 92 10:53:57 -617.702275 54.8174 BFGS: 93 10:53:58 -621.293095 51.6269 BFGS: 94 10:53:58 -624.830185 49.0603 BFGS: 95 10:53:58 -628.342722 46.5451 BFGS: 96 10:53:58 -631.836258 44.3910 BFGS: 97 10:53:58 -635.327621 42.8682 BFGS: 98 10:53:58 -638.812615 41.9860 BFGS: 99 10:53:59 -642.294492 41.8297 BFGS: 100 10:53:59 -645.753670 42.3606 BFGS: 101 10:53:59 -649.171307 43.1107 BFGS: 102 10:53:59 -652.554995 45.2424 BFGS: 103 10:53:59 -655.802974 46.2015 BFGS: 104 10:53:59 -659.023336 48.0115 BFGS: 105 10:53:59 -662.077074 49.6702 BFGS: 106 10:53:59 -665.193698 50.4506 BFGS: 107 10:53:59 -668.208905 51.9438 BFGS: 108 10:54:00 -671.297957 52.4403 BFGS: 109 10:54:00 -674.331318 52.9477 BFGS: 110 10:54:00 -677.354887 53.4826 BFGS: 111 10:54:00 -680.387289 53.8343 BFGS: 112 10:54:00 -683.414914 54.2503 BFGS: 113 10:54:00 -686.441270 54.7221 BFGS: 114 10:54:00 -689.466498 55.2402 BFGS: 115 10:54:00 -692.484368 55.8681 BFGS: 116 10:54:00 -695.499977 56.5653 BFGS: 117 10:54:01 -698.512933 57.3841 BFGS: 118 10:54:01 -701.520985 58.1461 BFGS: 119 10:54:01 -704.527040 59.0304 BFGS: 120 10:54:01 -707.514484 59.4628 BFGS: 121 10:54:01 -710.484621 59.8742 BFGS: 122 10:54:01 -713.421160 59.5942 BFGS: 123 10:54:01 -716.321115 58.9154 BFGS: 124 10:54:01 -719.193541 57.8680 BFGS: 125 10:54:01 -721.989482 56.4065 BFGS: 126 10:54:01 -724.755581 54.9347 BFGS: 127 10:54:01 -727.418200 53.2203 BFGS: 128 10:54:02 -730.050278 51.6581 BFGS: 129 10:54:02 -732.624737 49.9129 BFGS: 130 10:54:02 -735.195148 48.3145 BFGS: 131 10:54:02 -737.766588 46.7466 BFGS: 132 10:54:02 -740.334939 45.3672 BFGS: 133 10:54:02 -742.882193 44.2947 BFGS: 134 10:54:02 -745.369302 43.6286 BFGS: 135 10:54:03 -747.761559 43.4086 BFGS: 136 10:54:03 -750.069160 43.3242 BFGS: 137 10:54:03 -752.351344 43.6515 BFGS: 138 10:54:03 -754.646726 44.0542 BFGS: 139 10:54:03 -756.978976 44.8179 BFGS: 140 10:54:03 -759.045523 46.0506 BFGS: 141 10:54:03 -761.445710 45.7299 BFGS: 142 10:54:03 -763.796252 44.0199 BFGS: 143 10:54:03 -766.138112 43.2443 BFGS: 144 10:54:03 -768.348343 44.2530 BFGS: 145 10:54:03 -770.590113 45.6299 BFGS: 146 10:54:03 -772.805529 45.8490 BFGS: 147 10:54:04 -775.100888 46.3112 BFGS: 148 10:54:04 -777.398334 46.9361 BFGS: 149 10:54:04 -779.689785 47.8655 BFGS: 150 10:54:04 -781.963235 48.8856 BFGS: 151 10:54:04 -784.199118 49.6605 BFGS: 152 10:54:04 -786.384398 50.7079 BFGS: 153 10:54:04 -788.506268 51.5416 BFGS: 154 10:54:04 -790.586146 52.7392 BFGS: 155 10:54:04 -792.600441 54.0442 BFGS: 156 10:54:04 -794.640294 55.6164 BFGS: 157 10:54:04 -796.655006 57.1948 BFGS: 158 10:54:04 -799.173396 57.5619 BFGS: 159 10:54:04 -801.526840 58.9974 BFGS: 160 10:54:04 -804.024216 60.0437 BFGS: 161 10:54:05 -806.618161 61.0684 BFGS: 162 10:54:05 -809.563696 61.2894 BFGS: 163 10:54:05 -812.265968 61.5295 BFGS: 164 10:54:05 -814.617754 62.3795 BFGS: 165 10:54:05 -817.114535 62.5610 BFGS: 166 10:54:05 -819.515659 62.9638 BFGS: 167 10:54:05 -821.888088 63.3319 BFGS: 168 10:54:05 -824.257287 63.4872 BFGS: 169 10:54:05 -826.685781 63.3125 BFGS: 170 10:54:05 -829.152146 62.8864 BFGS: 171 10:54:05 -831.642645 70.7227 BFGS: 172 10:54:05 -834.042055 77.0337 BFGS: 173 10:54:05 -836.765109 92.0460 BFGS: 174 10:54:06 -839.575835 105.3513 BFGS: 175 10:54:06 -842.346114 116.9612 BFGS: 176 10:54:06 -845.160280 126.7514 BFGS: 177 10:54:06 -848.185526 133.0526 BFGS: 178 10:54:06 -851.446547 133.8470 BFGS: 179 10:54:06 -854.963232 128.2735 BFGS: 180 10:54:06 -858.937019 117.5529 BFGS: 181 10:54:06 -862.614452 99.3006 BFGS: 182 10:54:06 -866.436110 93.3607 BFGS: 183 10:54:06 -870.423828 76.1154 BFGS: 184 10:54:06 -874.531959 67.6994 BFGS: 185 10:54:06 -878.802202 58.6220 BFGS: 186 10:54:06 -883.143079 50.4876 BFGS: 187 10:54:06 -887.564230 43.4794 BFGS: 188 10:54:07 -891.849255 41.8086 BFGS: 189 10:54:07 -896.240998 42.7232 BFGS: 190 10:54:07 -900.253601 42.8872 BFGS: 191 10:54:07 -904.259252 42.1949 BFGS: 192 10:54:07 -908.028729 42.4080 BFGS: 193 10:54:07 -911.720076 40.2354 BFGS: 194 10:54:07 -915.144965 41.3252 BFGS: 195 10:54:07 -918.357198 38.5644 BFGS: 196 10:54:07 -921.552564 38.0661 BFGS: 197 10:54:07 -924.644174 36.6264 BFGS: 198 10:54:07 -927.814784 36.5166 BFGS: 199 10:54:08 -930.920283 36.5533 BFGS: 200 10:54:08 -934.113783 35.8930 BFGS: 201 10:54:08 -937.294206 36.4574 BFGS: 202 10:54:08 -940.552001 35.9484 BFGS: 203 10:54:08 -943.755223 37.0571 BFGS: 204 10:54:08 -947.006284 37.3535 BFGS: 205 10:54:08 -950.237657 38.0658 BFGS: 206 10:54:08 -953.446020 38.9688 BFGS: 207 10:54:08 -956.603467 39.9734 BFGS: 208 10:54:08 -959.674906 41.0784 BFGS: 209 10:54:08 -962.641266 42.3376 BFGS: 210 10:54:08 -965.574632 43.3644 BFGS: 211 10:54:09 -968.543470 44.3821 BFGS: 212 10:54:09 -971.670392 45.0792 BFGS: 213 10:54:09 -975.066624 45.2151 BFGS: 214 10:54:09 -978.507369 46.7384 BFGS: 215 10:54:09 -982.072724 47.6731 BFGS: 216 10:54:10 -985.668297 49.9796 BFGS: 217 10:54:10 -989.374644 50.9736 BFGS: 218 10:54:11 -993.119561 52.5371 BFGS: 219 10:54:11 -996.992429 53.7940 BFGS: 220 10:54:11 -1000.884246 54.5332 BFGS: 221 10:54:11 -1004.862041 55.7667 BFGS: 222 10:54:12 -1008.798824 55.9180 BFGS: 223 10:54:12 -1012.750350 56.9405 BFGS: 224 10:54:12 -1016.508212 56.1703 BFGS: 225 10:54:13 -1019.983139 57.8133 BFGS: 226 10:54:13 -1023.566163 55.6266 BFGS: 227 10:54:13 -1026.767924 57.6366 BFGS: 228 10:54:14 -1030.423368 56.1093 BFGS: 229 10:54:14 -1034.215375 55.9552 BFGS: 230 10:54:14 -1037.898861 55.9871 BFGS: 231 10:54:14 -1041.526414 55.4534 BFGS: 232 10:54:14 -1044.976585 55.7247 BFGS: 233 10:54:14 -1048.291444 55.5322 BFGS: 234 10:54:14 -1051.460658 55.4889 BFGS: 235 10:54:15 -1054.594914 55.2814 BFGS: 236 10:54:15 -1057.705417 54.3083 BFGS: 237 10:54:15 -1060.716708 53.7625 BFGS: 238 10:54:15 -1063.633639 52.6339 BFGS: 239 10:54:15 -1066.392238 51.7773 BFGS: 240 10:54:15 -1069.133068 50.8896 BFGS: 241 10:54:16 -1071.728384 49.1079 BFGS: 242 10:54:16 -1074.267019 48.1467 BFGS: 243 10:54:16 -1076.742404 45.1720 BFGS: 244 10:54:16 -1078.935359 44.0250 BFGS: 245 10:54:16 -1081.198519 43.5809 BFGS: 246 10:54:16 -1083.071726 43.9976 BFGS: 247 10:54:17 -1085.085752 42.9556 BFGS: 248 10:54:17 -1086.844900 42.6760 BFGS: 249 10:54:17 -1088.567457 41.7394 BFGS: 250 10:54:17 -1090.220550 41.1538 BFGS: 251 10:54:17 -1091.795197 40.0871 BFGS: 252 10:54:17 -1093.316740 39.7086 BFGS: 253 10:54:17 -1094.813367 38.4679 BFGS: 254 10:54:18 -1096.255141 38.2774 BFGS: 255 10:54:18 -1097.703411 37.1476 BFGS: 256 10:54:18 -1099.097724 36.8634 BFGS: 257 10:54:18 -1100.490775 36.1207 BFGS: 258 10:54:18 -1101.832216 35.8353 BFGS: 259 10:54:18 -1103.135287 35.4541 BFGS: 260 10:54:18 -1104.342905 35.4968 BFGS: 261 10:54:19 -1105.970944 34.6521 BFGS: 262 10:54:19 -1107.399586 34.1262 BFGS: 263 10:54:19 -1108.825333 33.6209 BFGS: 264 10:54:19 -1110.251119 33.1185 BFGS: 265 10:54:20 -1111.663606 32.6637 BFGS: 266 10:54:20 -1113.062573 32.7201 BFGS: 267 10:54:20 -1114.448262 33.2232 BFGS: 268 10:54:21 -1115.821319 33.7131 BFGS: 269 10:54:21 -1117.170010 34.1978 BFGS: 270 10:54:22 -1118.501501 34.6604 BFGS: 271 10:54:22 -1119.809543 35.1136 BFGS: 272 10:54:22 -1121.106125 35.5332 BFGS: 273 10:54:22 -1122.381121 35.9507 BFGS: 274 10:54:23 -1123.642189 36.3277 BFGS: 275 10:54:23 -1124.889146 36.6954 BFGS: 276 10:54:23 -1126.122405 37.0177 BFGS: 277 10:54:23 -1127.344766 37.3417 BFGS: 278 10:54:24 -1128.553195 37.6069 BFGS: 279 10:54:24 -1129.756270 37.8809 BFGS: 280 10:54:24 -1130.951937 38.0931 BFGS: 281 10:54:25 -1132.141365 38.3114 BFGS: 282 10:54:25 -1133.329576 38.4720 BFGS: 283 10:54:25 -1134.511589 38.6331 BFGS: 284 10:54:26 -1135.699399 38.7356 BFGS: 285 10:54:26 -1136.881259 38.8403 BFGS: 286 10:54:27 -1138.070306 39.4705 BFGS: 287 10:54:27 -1139.249472 40.1816 BFGS: 288 10:54:28 -1140.436967 40.8238 BFGS: 289 10:54:28 -1141.617754 41.4543 BFGS: 290 10:54:28 -1142.802590 42.0150 BFGS: 291 10:54:29 -1143.980082 42.5335 BFGS: 292 10:54:29 -1145.155343 42.9864 BFGS: 293 10:54:29 -1146.330402 43.3786 BFGS: 294 10:54:30 -1147.500111 43.7207 BFGS: 295 10:54:30 -1148.669939 43.9704 BFGS: 296 10:54:30 -1149.825623 44.2195 BFGS: 297 10:54:31 -1150.983682 44.3295 BFGS: 298 10:54:31 -1152.134026 44.5005 BFGS: 299 10:54:32 -1153.289372 44.4811 BFGS: 300 10:54:32 -1154.434658 44.6409 BFGS: 301 10:54:32 -1155.593518 44.4673 BFGS: 302 10:54:33 -1156.743209 44.6575 BFGS: 303 10:54:33 -1157.911237 44.3360 BFGS: 304 10:54:33 -1159.070988 44.5622 BFGS: 305 10:54:34 -1160.247211 44.1569 BFGS: 306 10:54:34 -1161.431420 44.3043 BFGS: 307 10:54:35 -1162.616344 43.9323 BFGS: 308 10:54:35 -1163.825194 43.9762 BFGS: 309 10:54:35 -1165.016571 43.6395 BFGS: 310 10:54:35 -1166.240950 43.5632 BFGS: 311 10:54:36 -1167.441793 43.2898 BFGS: 312 10:54:36 -1168.660299 43.0743 BFGS: 313 10:54:36 -1169.869759 42.8158 BFGS: 314 10:54:37 -1171.082254 42.5311 BFGS: 315 10:54:37 -1172.286960 42.2386 BFGS: 316 10:54:37 -1173.490069 41.9061 BFGS: 317 10:54:38 -1174.681358 41.6115 BFGS: 318 10:54:38 -1175.869730 41.2341 BFGS: 319 10:54:39 -1177.045408 40.9574 BFGS: 320 10:54:39 -1178.213282 40.5308 BFGS: 321 10:54:39 -1179.358999 40.3092 BFGS: 322 10:54:39 -1180.507819 39.7948 BFGS: 323 10:54:40 -1181.624163 39.7453 BFGS: 324 10:54:40 -1182.751397 39.9148 BFGS: 325 10:54:40 -1183.842763 39.8734 BFGS: 326 10:54:41 -1184.935219 39.9733 BFGS: 327 10:54:41 -1186.006512 39.9779 BFGS: 328 10:54:41 -1187.068684 40.0163 BFGS: 329 10:54:42 -1188.122119 40.0699 BFGS: 330 10:54:42 -1189.159154 40.0475 BFGS: 331 10:54:42 -1190.199312 40.1596 BFGS: 332 10:54:43 -1191.218300 40.0863 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11:02:09 -2331.729336 1.2379 BFGS: 1307 11:02:09 -2331.741190 0.6104 BFGS: 1308 11:02:09 -2331.743583 0.5668 BFGS: 1309 11:02:10 -2331.743653 0.5696 BFGS: 1310 11:02:10 -2331.743694 0.5710 BFGS: 1311 11:02:11 -2331.743702 0.5696 BFGS: 1312 11:02:11 -2331.743725 0.5628 BFGS: 1313 11:02:11 -2331.743742 0.5594 BFGS: 1314 11:02:12 -2331.743792 0.5654 BFGS: 1315 11:02:12 -2331.743891 0.5802 BFGS: 1316 11:02:13 -2331.744151 0.6043 BFGS: 1317 11:02:13 -2331.744762 0.6333 BFGS: 1318 11:02:13 -2331.746243 0.6635 BFGS: 1319 11:02:14 -2331.749580 0.6774 BFGS: 1320 11:02:14 -2331.756330 0.6465 BFGS: 1321 11:02:15 -2331.763474 0.6437 BFGS: 1322 11:02:15 -2331.771006 0.5646 BFGS: 1323 11:02:15 -2331.778158 0.3727 BFGS: 1324 11:02:16 -2331.781931 0.1363 BFGS: 1325 11:02:16 -2331.782400 0.0773 BFGS: 1326 11:02:17 -2331.782533 0.0450 BFGS: 1327 11:02:17 -2331.782552 0.0250 BFGS: 1328 11:02:17 -2331.782559 0.0053 BFGS: 1329 11:02:18 -2331.782560 0.0028 BFGS: 1330 11:02:19 -2331.782560 0.0010 BFGS: 1331 11:02:19 -2331.782560 0.0004 BFGS: 1332 11:02:20 -2331.782560 0.0001 BFGS: 1333 11:02:20 -2331.782560 0.0000 BFGS: 1334 11:02:20 -2331.782560 0.0000 BFGS: 1335 11:02:21 -2331.782560 0.0000 BFGS: 1336 11:02:21 -2331.782560 0.0000 BFGS: 1337 11:02:22 -2331.782560 0.0000 BFGS: 1338 11:02:22 -2331.782560 0.0000 BFGS: 1339 11:02:22 -2331.782560 0.0000 BFGS: 1340 11:02:23 -2331.782560 0.0000 BFGS: 1341 11:02:23 -2331.782560 0.0000 BFGS: 1342 11:02:24 -2331.782560 0.0000 BFGS: 1343 11:02:24 -2331.782560 0.0000 BFGS: 1344 11:02:24 -2331.782560 0.0000 Minimization converged after 1344 steps. Maximum force component: 1.8174177525767675e-08 eV/Angstrom Maximum stress component: 1.3735232045429878e-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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.79039653 0.82423979 0.95452885] [0.20960347 0.17576021 0.04547115] [0.97755065 0.53375058 0.78089247] [0.02244935 0.46624942 0.21910753] [0.22070483 0.69366284 0.90664479] [0.77929517 0.30633716 0.09335521] [0.47558668 0.83268674 0.78772208] [0.52441332 0.16731326 0.21227792] [0.58439999 0.71560499 0.85924953] [0.41560001 0.28439501 0.14075047] [0.71066104 0.08890074 0.77197458] [0.28933896 0.91109926 0.22802542] [0.68496425 0.11214297 0.91949037] [0.31503575 0.88785703 0.08050963] [0.73960427 0.99768093 0.84448738] [0.26039573 0.00231907 0.15551262] [0.97686976 0.63100686 0.09173278] [0.02313024 0.36899314 0.90826722] [0.34760133 0.5377401 0.883412 ] [0.65239867 0.4622599 0.116588 ] [0.37587152 0.25597537 0.63681635] [0.62412848 0.74402463 0.36318365] [0.29259443 0.70683728 0.15596614] [0.70740557 0.29316272 0.84403386] [0.68412545 0.89065266 0.69583288] [0.31587455 0.10934734 0.30416712] [0.67718107 0.56663842 0.98949804] [0.32281893 0.43336158 0.01050196] [0.16814177 0.92609955 0.90849986] [0.83185823 0.07390045 0.09150014] [0.34174422 0.65077889 0.75076524] [0.65825578 0.34922111 0.24923476] [0.05097708 0.01524463 0.68284758] [0.94902292 0.98475537 0.31715242] [0.52627297 0.29136548 0.44105521] [0.47372703 0.70863452 0.55894479] [0.08880366 0.59559227 0.55362362] [0.91119634 0.40440773 0.44637638] [0.205661 0.06458447 0.50279227] [0.794339 0.93541553 0.49720773] [0.7703515 0.36228717 0.63614349] [0.2296485 0.63771283 0.36385651] [0.29791361 0.16472914 0.82513586] [0.70208639 0.83527086 0.17486414]] cellpar = Cell([[2.5519372025978577, 0.6230953414832926, 0.16307688755598687], [1.9118865136718628, 4.087917509060297, -0.5707123324551632], [-1.899711025764137, 0.970748966260282, 5.500019368055762]]) forces = [[ 4.63957002e-09 -7.24910118e-09 -2.27243933e-09] [-4.63957002e-09 7.24910118e-09 2.27243933e-09] [-1.02809752e-10 -1.08588169e-08 -8.03543978e-10] [ 1.02809752e-10 1.08588169e-08 8.03543978e-10] [ 1.18800550e-09 9.27248718e-09 1.82510957e-09] [-1.18800550e-09 -9.27248718e-09 -1.82510957e-09] [-3.68151971e-09 -7.57468209e-09 1.82159066e-09] [ 3.68151971e-09 7.57468209e-09 -1.82159066e-09] [-1.60093615e-09 1.09672977e-09 1.54046896e-09] [ 1.60093615e-09 -1.09672977e-09 -1.54046896e-09] [ 2.25498332e-09 4.63645359e-09 -6.91968471e-10] [-2.25498332e-09 -4.63645359e-09 6.91968471e-10] [-4.66537961e-09 -6.98321724e-09 1.83871081e-09] [ 4.66537961e-09 6.98321724e-09 -1.83871081e-09] [-3.35881815e-09 -6.23404242e-09 5.08901937e-09] [ 3.35881815e-09 6.23404242e-09 -5.08901937e-09] [ 4.31925170e-09 1.51283233e-09 -4.29960186e-10] [-4.31925170e-09 -1.51283233e-09 4.29960186e-10] [ 2.14040206e-09 2.87773639e-09 -1.08103908e-09] [-2.14040206e-09 -2.87773639e-09 1.08103908e-09] [-5.41634610e-09 -3.26892069e-10 7.45689931e-09] [ 5.41634610e-09 3.26892069e-10 -7.45689931e-09] [-2.21456488e-10 -3.65376658e-09 2.36830628e-09] [ 2.21456488e-10 3.65376658e-09 -2.36830628e-09] [ 3.89706709e-09 8.13859640e-09 -3.57527676e-09] [-3.89706709e-09 -8.13859640e-09 3.57527676e-09] [-3.18624400e-09 2.26409901e-09 -8.83630099e-09] [ 3.18624400e-09 -2.26409901e-09 8.83630099e-09] [-9.59384499e-10 -1.81741775e-08 -7.05029812e-09] [ 9.59384499e-10 1.81741775e-08 7.05029812e-09] [ 6.67306425e-09 4.29041457e-09 1.73764010e-09] [-6.67306425e-09 -4.29041457e-09 -1.73764010e-09] [-6.98355660e-09 3.61149750e-09 -4.58474499e-10] [ 6.98355660e-09 -3.61149750e-09 4.58474499e-10] [ 1.52834167e-09 -3.60147934e-09 -4.67988520e-09] [-1.52834167e-09 3.60147934e-09 4.67988520e-09] [ 1.48481130e-09 6.05092225e-09 -4.78426861e-09] [-1.48481130e-09 -6.05092225e-09 4.78426861e-09] [ 1.05074155e-08 4.01305522e-10 3.18018249e-09] [-1.05074155e-08 -4.01305522e-10 -3.18018249e-09] [ 1.02662800e-08 1.11554793e-09 9.75662446e-10] [-1.02662800e-08 -1.11554793e-09 -9.75662446e-10] [ 4.65319155e-09 4.51157802e-09 -3.88996381e-09] [-4.65319155e-09 -4.51157802e-09 3.88996381e-09]] stress = [-1.37352320e-09 -4.04483256e-10 -1.15155557e-09 2.15370017e-10 3.61960059e-10 -3.98516495e-12] energy per atom = -52.99505817429158 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0