element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB6C2D2_oI88_72_j_2j2k_fj_2j Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', '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: ['9.6131', '1.0381875', '0.81640678', '0.19388716', '0.45137624', '0.22350843', '0.59177723', '0.065862529', '0.16682205', '0.27307975', '0.58039476', '0.16725305', '0.44299451', '0.35179276', '0.34416719', '0.14453017', '0.36676159', '0.44247675', '0.16613623', '0.24391308', '0.43722858', '0.32397426'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'N', 'N', 'O', 'O'] representative atom coordinates = [[0.45137624 0.22350843 0. ] [0.59177723 0.06586253 0. ] [0.16682205 0.27307975 0. ] [0.86676159 0.94247675 0.66613623] [0.74391308 0.93722858 0.82397426] [0.19388716 0. 0.25 ] [0.58039476 0.16725305 0. ] [0.44299451 0.35179276 0. ] [0.34416719 0.14453017 0. ]] spacegroup = 72 cell = [[9.6131, 0, 0], [0, 9.9802, 0], [0, 0, 7.8482]] ========================================= Step Time Energy fmax BFGS: 0 19:57:47 -436.370457 81.862918 BFGS: 1 19:57:48 -486.747424 36.390891 BFGS: 2 19:57:48 -494.060405 52.785775 BFGS: 3 19:57:48 -496.969326 32.342662 BFGS: 4 19:57:49 -498.949308 27.252271 BFGS: 5 19:57:50 -510.254624 11.699895 BFGS: 6 19:57:51 -474.400783 121.210846 BFGS: 7 19:57:51 -476.207353 93.942010 BFGS: 8 19:57:52 -510.225627 17.004692 BFGS: 9 19:57:52 -506.467943 19.983118 BFGS: 10 19:57:53 -514.485691 17.879073 BFGS: 11 19:57:55 -516.309981 9.052777 BFGS: 12 19:57:55 -518.543381 4.622801 BFGS: 13 19:57:56 -519.873996 2.159555 BFGS: 14 19:57:57 -520.805803 3.717064 BFGS: 15 19:57:58 -521.711425 6.025181 BFGS: 16 19:57:58 -522.663535 7.916633 BFGS: 17 19:57:59 -523.651547 9.605424 BFGS: 18 19:57:59 -524.653920 11.226950 BFGS: 19 19:58:00 -525.656699 12.789865 BFGS: 20 19:58:00 -526.651797 14.264073 BFGS: 21 19:58:01 -527.633962 15.637985 BFGS: 22 19:58:01 -528.601961 16.893744 BFGS: 23 19:58:02 -529.558336 18.022402 BFGS: 24 19:58:03 -530.502237 19.005114 BFGS: 25 19:58:04 -531.432198 19.846963 BFGS: 26 19:58:04 -532.350763 20.549119 BFGS: 27 19:58:05 -533.258761 21.126421 BFGS: 28 19:58:06 -534.155819 21.586626 BFGS: 29 19:58:07 -535.042675 21.963969 BFGS: 30 19:58:08 -535.922901 22.278698 BFGS: 31 19:58:08 -536.796157 22.528081 BFGS: 32 19:58:09 -537.662964 22.734717 BFGS: 33 19:58:10 -538.518428 22.920785 BFGS: 34 19:58:10 -539.355555 23.101781 BFGS: 35 19:58:11 -540.161540 23.316073 BFGS: 36 19:58:11 -540.924720 23.597639 BFGS: 37 19:58:12 -541.642076 23.973811 BFGS: 38 19:58:12 -542.341887 24.460320 BFGS: 39 19:58:13 -543.061401 25.010296 BFGS: 40 19:58:13 -543.824660 25.576781 BFGS: 41 19:58:14 -544.632259 26.135689 BFGS: 42 19:58:15 -545.471371 26.702334 BFGS: 43 19:58:15 -546.328713 27.270809 BFGS: 44 19:58:16 -547.253795 27.723504 BFGS: 45 19:58:17 -548.340704 28.115726 BFGS: 46 19:58:18 -549.438247 28.806323 BFGS: 47 19:58:19 -550.505388 28.866278 BFGS: 48 19:58:19 -551.562658 29.218885 BFGS: 49 19:58:20 -552.624507 29.511926 BFGS: 50 19:58:21 -553.729452 29.892560 BFGS: 51 19:58:21 -554.922401 30.118617 BFGS: 52 19:58:22 -556.239439 30.329442 BFGS: 53 19:58:23 -557.718007 30.448091 BFGS: 54 19:58:24 -559.366062 30.423131 BFGS: 55 19:58:25 -561.202982 30.359272 BFGS: 56 19:58:25 -563.244671 30.133518 BFGS: 57 19:58:26 -565.511231 29.842347 BFGS: 58 19:58:27 -568.024987 29.433232 BFGS: 59 19:58:28 -570.806652 28.860982 BFGS: 60 19:58:28 -573.884248 28.135570 BFGS: 61 19:58:29 -577.295196 27.243016 BFGS: 62 19:58:30 -581.095319 26.175951 BFGS: 63 19:58:30 -585.353989 24.890309 BFGS: 64 19:58:31 -590.218858 23.437243 BFGS: 65 19:58:32 -595.851387 21.840828 BFGS: 66 19:58:33 -602.526589 20.078321 BFGS: 67 19:58:34 -610.586461 18.247494 BFGS: 68 19:58:34 -620.554489 16.500907 BFGS: 69 19:58:35 -631.705756 14.968023 BFGS: 70 19:58:35 -642.111669 13.910517 BFGS: 71 19:58:36 -651.947989 13.198821 BFGS: 72 19:58:37 -661.016501 14.006653 BFGS: 73 19:58:38 -669.043904 14.175845 BFGS: 74 19:58:39 -675.532735 14.023396 BFGS: 75 19:58:39 -681.239833 14.386277 BFGS: 76 19:58:40 -688.077959 14.653264 BFGS: 77 19:58:40 -698.277773 14.734858 BFGS: 78 19:58:41 -711.348677 14.583147 BFGS: 79 19:58:42 -721.328751 22.495546 BFGS: 80 19:58:43 -730.302416 29.579612 BFGS: 81 19:58:43 -738.594850 34.732237 BFGS: 82 19:58:44 -746.193334 37.953259 BFGS: 83 19:58:46 -752.987710 39.691735 BFGS: 84 19:58:46 -759.498499 40.793154 BFGS: 85 19:58:46 -766.062192 41.852520 BFGS: 86 19:58:47 -774.311561 42.362497 BFGS: 87 19:58:48 -785.444670 42.655404 BFGS: 88 19:58:49 -799.023644 39.882343 BFGS: 89 19:58:49 -812.260772 33.554119 BFGS: 90 19:58:50 -820.573769 32.566323 BFGS: 91 19:58:51 -826.764950 27.143358 BFGS: 92 19:58:51 -831.067204 25.445137 BFGS: 93 19:58:52 -834.671221 24.756266 BFGS: 94 19:58:52 -838.104205 24.317231 BFGS: 95 19:58:53 -841.192216 24.094554 BFGS: 96 19:58:53 -844.099640 23.904870 BFGS: 97 19:58:54 -846.908686 23.710863 BFGS: 98 19:58:55 -849.685612 23.519131 BFGS: 99 19:58:55 -852.465611 23.306027 BFGS: 100 19:58:56 -855.247124 23.048414 BFGS: 101 19:58:57 -858.010420 22.746163 BFGS: 102 19:58:57 -860.736102 22.392009 BFGS: 103 19:58:59 -863.435908 21.993589 BFGS: 104 19:59:00 -866.125518 21.559400 BFGS: 105 19:59:00 -868.887400 21.103641 BFGS: 106 19:59:02 -871.844295 20.569953 BFGS: 107 19:59:02 -875.123654 19.771068 BFGS: 108 19:59:04 -878.416289 18.633401 BFGS: 109 19:59:04 -881.797200 16.368951 BFGS: 110 19:59:05 -884.845639 15.447274 BFGS: 111 19:59:06 -887.560471 16.682244 BFGS: 112 19:59:06 -889.948864 17.760264 BFGS: 113 19:59:07 -892.049721 18.552770 BFGS: 114 19:59:08 -893.938160 19.020688 BFGS: 115 19:59:08 -895.742392 19.239728 BFGS: 116 19:59:09 -897.503115 19.281344 BFGS: 117 19:59:09 -899.224841 19.216884 BFGS: 118 19:59:10 -900.909105 19.104326 BFGS: 119 19:59:11 -902.552630 19.004188 BFGS: 120 19:59:11 -904.169315 18.948628 BFGS: 121 19:59:12 -905.768360 18.934196 BFGS: 122 19:59:13 -907.368695 18.971479 BFGS: 123 19:59:14 -908.983746 19.628809 BFGS: 124 19:59:15 -910.603529 21.401113 BFGS: 125 19:59:15 -912.221916 23.227410 BFGS: 126 19:59:16 -913.844046 25.055711 BFGS: 127 19:59:16 -915.492213 26.945813 BFGS: 128 19:59:17 -917.300486 29.346463 BFGS: 129 19:59:18 -918.814428 30.786917 BFGS: 130 19:59:18 -920.397059 32.295035 BFGS: 131 19:59:19 -921.968376 33.681136 BFGS: 132 19:59:19 -923.529249 34.951107 BFGS: 133 19:59:20 -925.084712 36.190870 BFGS: 134 19:59:22 -926.631866 37.295611 BFGS: 135 19:59:23 -928.172915 38.376072 BFGS: 136 19:59:24 -929.692226 39.176975 BFGS: 137 19:59:24 -931.193394 40.055105 BFGS: 138 19:59:26 -932.646293 40.252436 BFGS: 139 19:59:27 -934.075453 40.990313 BFGS: 140 19:59:28 -935.427548 40.596147 BFGS: 141 19:59:29 -936.746431 40.751776 BFGS: 142 19:59:31 -937.988784 40.113739 BFGS: 143 19:59:32 -939.185503 39.680021 BFGS: 144 19:59:33 -940.327491 38.837634 BFGS: 145 19:59:34 -941.426903 38.087469 BFGS: 146 19:59:35 -942.481606 37.119089 BFGS: 147 19:59:37 -943.508788 36.264509 BFGS: 148 19:59:37 -944.505623 35.262058 BFGS: 149 19:59:38 -945.483374 34.385445 BFGS: 150 19:59:39 -946.438833 33.392892 BFGS: 151 19:59:39 -947.381275 32.540838 BFGS: 152 19:59:40 -948.303491 31.565821 BFGS: 153 19:59:40 -949.217697 30.766109 BFGS: 154 19:59:41 -950.116147 29.825517 BFGS: 155 19:59:41 -951.008555 29.071664 BFGS: 156 19:59:42 -951.886483 28.172679 BFGS: 157 19:59:42 -952.759671 27.451642 BFGS: 158 19:59:42 -953.620042 26.608119 BFGS: 159 19:59:43 -954.475832 25.907402 BFGS: 160 19:59:44 -955.320911 25.134450 BFGS: 161 19:59:44 -956.162163 24.445288 BFGS: 162 19:59:45 -956.994102 23.721042 BFGS: 163 19:59:46 -957.820415 23.056535 BFGS: 164 19:59:46 -958.639103 22.373100 BFGS: 165 19:59:46 -959.449603 21.735224 BFGS: 166 19:59:47 -960.255304 21.094947 BFGS: 167 19:59:48 -961.056003 20.483122 BFGS: 168 19:59:48 -961.852068 19.873785 BFGS: 169 19:59:48 -962.642658 19.288558 BFGS: 170 19:59:48 -963.427779 18.706912 BFGS: 171 19:59:48 -964.208424 18.138151 BFGS: 172 19:59:48 -964.985034 18.014643 BFGS: 173 19:59:48 -965.757615 17.978845 BFGS: 174 19:59:49 -966.524976 17.953440 BFGS: 175 19:59:49 -967.289423 17.924946 BFGS: 176 19:59:50 -968.049257 17.905867 BFGS: 177 19:59:50 -968.806588 17.882778 BFGS: 178 19:59:50 -969.559676 17.869242 BFGS: 179 19:59:51 -970.310885 17.850487 BFGS: 180 19:59:52 -971.057211 17.841642 BFGS: 181 19:59:53 -971.802509 17.826745 BFGS: 182 19:59:53 -972.544542 17.821197 BFGS: 183 19:59:54 -973.285239 17.809900 BFGS: 184 19:59:55 -974.023443 17.805516 BFGS: 185 19:59:55 -974.761051 17.795292 BFGS: 186 19:59:56 -975.496520 17.791782 BFGS: 187 19:59:57 -976.231914 17.781750 BFGS: 188 19:59:57 -976.965756 17.779029 BFGS: 189 19:59:57 -977.699991 17.768002 BFGS: 190 19:59:58 -978.433272 17.761685 BFGS: 191 19:59:59 -979.167293 17.748939 BFGS: 192 20:00:00 -979.900885 17.738749 BFGS: 193 20:00:01 -980.635257 17.723210 BFGS: 194 20:00:02 -981.369632 17.707611 BFGS: 195 20:00:02 -982.104578 17.688200 BFGS: 196 20:00:02 -982.841158 17.665852 BFGS: 197 20:00:03 -983.578414 17.641852 BFGS: 198 20:00:03 -984.317718 17.613560 BFGS: 199 20:00:04 -985.059988 17.583249 BFGS: 200 20:00:05 -985.807594 17.546772 BFGS: 201 20:00:07 -986.562457 17.507549 BFGS: 202 20:00:08 -987.328904 17.459421 BFGS: 203 20:00:10 -988.111128 17.406941 BFGS: 204 20:00:11 -988.917480 17.340690 BFGS: 205 20:00:12 -989.758263 17.265791 BFGS: 206 20:00:13 -990.653275 17.168823 BFGS: 207 20:00:14 -991.620618 17.044274 BFGS: 208 20:00:14 -992.684288 16.882382 BFGS: 209 20:00:15 -993.861382 16.674772 BFGS: 210 20:00:16 -995.155954 16.421273 BFGS: 211 20:00:17 -996.562155 16.126559 BFGS: 212 20:00:18 -998.114396 15.795815 BFGS: 213 20:00:18 -999.813906 15.412900 BFGS: 214 20:00:19 -1001.614185 14.981035 BFGS: 215 20:00:19 -1003.536100 14.508031 BFGS: 216 20:00:20 -1005.615026 13.985655 BFGS: 217 20:00:20 -1007.799426 13.413931 BFGS: 218 20:00:21 -1010.071921 12.811811 BFGS: 219 20:00:23 -1012.572885 12.157256 BFGS: 220 20:00:24 -1015.562861 11.850640 BFGS: 221 20:00:26 -1020.029930 12.151840 BFGS: 222 20:00:27 -1022.876274 11.992146 BFGS: 223 20:00:28 -1024.378821 11.778987 BFGS: 224 20:00:29 -1025.898256 11.699874 BFGS: 225 20:00:29 -1027.382877 11.592056 BFGS: 226 20:00:31 -1028.920778 11.484720 BFGS: 227 20:00:32 -1030.385213 11.313856 BFGS: 228 20:00:33 -1031.902789 11.184084 BFGS: 229 20:00:33 -1033.330087 10.985900 BFGS: 230 20:00:34 -1034.814632 10.842212 BFGS: 231 20:00:34 -1036.246753 10.663055 BFGS: 232 20:00:35 -1037.712371 10.502400 BFGS: 233 20:00:35 -1039.170127 10.384025 BFGS: 234 20:00:36 -1040.626312 10.378840 BFGS: 235 20:00:37 -1042.128126 10.372555 BFGS: 236 20:00:38 -1043.674305 10.367582 BFGS: 237 20:00:39 -1045.296048 10.361310 BFGS: 238 20:00:39 -1046.989429 10.364983 BFGS: 239 20:00:40 -1048.798616 10.363254 BFGS: 240 20:00:41 -1050.739607 10.363017 BFGS: 241 20:00:43 -1052.837696 10.363770 BFGS: 242 20:00:44 -1055.128180 10.370913 BFGS: 243 20:00:44 -1057.684318 10.379647 BFGS: 244 20:00:45 -1060.569060 10.399457 BFGS: 245 20:00:46 -1063.926822 10.425120 BFGS: 246 20:00:46 -1067.916282 12.155906 BFGS: 247 20:00:47 -1072.806009 15.775406 BFGS: 248 20:00:48 -1078.736738 23.880644 BFGS: 249 20:00:49 -1082.883404 45.063987 BFGS: 250 20:00:51 -1090.205290 48.135483 BFGS: 251 20:00:51 -1098.302281 52.574928 BFGS: 252 20:00:53 -1107.464164 57.120434 BFGS: 253 20:00:53 -1117.216763 60.888029 BFGS: 254 20:00:54 -1126.407894 61.145273 BFGS: 255 20:00:55 -1131.549779 52.587127 BFGS: 256 20:00:56 -1134.532985 44.165453 BFGS: 257 20:00:57 -1136.705385 39.925677 BFGS: 258 20:00:58 -1138.448241 36.576704 BFGS: 259 20:00:58 -1140.066205 34.300538 BFGS: 260 20:00:59 -1141.596841 32.414393 BFGS: 261 20:01:00 -1143.095580 30.924252 BFGS: 262 20:01:00 -1144.566934 29.654659 BFGS: 263 20:01:01 -1146.028687 28.600361 BFGS: 264 20:01:02 -1147.480617 27.702447 BFGS: 265 20:01:03 -1148.931240 26.960035 BFGS: 266 20:01:03 -1150.379172 26.354341 BFGS: 267 20:01:04 -1151.829969 25.890659 BFGS: 268 20:01:05 -1153.281424 25.572758 BFGS: 269 20:01:05 -1154.738491 25.413900 BFGS: 270 20:01:06 -1156.195594 25.443812 BFGS: 271 20:01:07 -1157.663121 25.678573 BFGS: 272 20:01:07 -1159.136857 26.162012 BFGS: 273 20:01:08 -1160.651030 26.833198 BFGS: 274 20:01:08 -1162.248790 27.574319 BFGS: 275 20:01:09 -1164.026491 27.991467 BFGS: 276 20:01:09 -1165.649882 28.257471 BFGS: 277 20:01:09 -1167.151450 28.087829 BFGS: 278 20:01:10 -1168.518017 27.987960 BFGS: 279 20:01:10 -1169.830666 27.564706 BFGS: 280 20:01:11 -1171.065945 27.314528 BFGS: 281 20:01:12 -1172.272418 26.874415 BFGS: 282 20:01:13 -1173.437932 26.558647 BFGS: 283 20:01:13 -1174.584553 26.172670 BFGS: 284 20:01:14 -1175.707007 25.849760 BFGS: 285 20:01:15 -1176.817081 25.520471 BFGS: 286 20:01:15 -1177.911535 25.218021 BFGS: 287 20:01:16 -1178.997601 24.938904 BFGS: 288 20:01:17 -1180.072163 24.664430 BFGS: 289 20:01:18 -1181.140673 24.428968 BFGS: 290 20:01:19 -1182.199831 24.176488 BFGS: 291 20:01:20 -1183.254784 23.980765 BFGS: 292 20:01:21 -1184.301519 23.747632 BFGS: 293 20:01:21 -1185.345246 23.587370 BFGS: 294 20:01:22 -1186.381831 23.372272 BFGS: 295 20:01:23 -1187.416545 23.243528 BFGS: 296 20:01:24 -1188.443523 23.050207 BFGS: 297 20:01:24 -1189.468326 22.940733 BFGS: 298 20:01:26 -1190.487354 22.774082 BFGS: 299 20:01:27 -1191.504110 22.677683 BFGS: 300 20:01:27 -1192.516147 22.539968 BFGS: 301 20:01:28 -1193.525750 22.454829 BFGS: 302 20:01:28 -1194.531440 22.345359 BFGS: 303 20:01:29 -1195.534590 22.272925 BFGS: 304 20:01:29 -1196.534490 22.189710 BFGS: 305 20:01:30 -1197.532373 22.130323 BFGS: 306 20:01:31 -1198.527923 22.070400 BFGS: 307 20:01:32 -1199.529227 22.010483 BFGS: 308 20:01:33 -1200.530420 21.977714 BFGS: 309 20:01:35 -1201.534103 21.941301 BFGS: 310 20:01:35 -1202.542989 21.937511 BFGS: 311 20:01:36 -1203.559946 21.916483 BFGS: 312 20:01:38 -1204.588813 21.941476 BFGS: 313 20:01:38 -1205.633115 21.931049 BFGS: 314 20:01:39 -1206.698545 21.992103 BFGS: 315 20:01:39 -1207.789327 21.981986 BFGS: 316 20:01:40 -1208.914836 22.103743 BFGS: 317 20:01:41 -1210.079408 22.049089 BFGS: 318 20:01:41 -1211.306214 22.400750 BFGS: 319 20:01:42 -1212.661991 20.437474 BFGS: 320 20:01:43 -1214.040156 20.144817 BFGS: 321 20:01:43 -1215.555512 20.289360 BFGS: 322 20:01:44 -1217.201241 20.315466 BFGS: 323 20:01:44 -1219.021515 20.439696 BFGS: 324 20:01:45 -1221.063580 20.530065 BFGS: 325 20:01:46 -1223.400337 20.678505 BFGS: 326 20:01:47 -1226.134619 20.807519 BFGS: 327 20:01:47 -1229.425179 20.945397 BFGS: 328 20:01:48 -1233.507022 21.007406 BFGS: 329 20:01:49 -1238.772740 20.934661 BFGS: 330 20:01:50 -1244.443020 21.008068 BFGS: 331 20:01:50 -1250.035529 21.500318 BFGS: 332 20:01:50 -1255.542036 21.969540 BFGS: 333 20:01:51 -1260.946013 22.411667 BFGS: 334 20:01:52 -1266.233497 22.851550 BFGS: 335 20:01:52 -1271.422441 23.258977 BFGS: 336 20:01:53 -1276.473497 23.653030 BFGS: 337 20:01:54 -1281.398177 24.038691 BFGS: 338 20:01:55 -1286.185713 24.418502 BFGS: 339 20:01:55 -1290.810258 24.794671 BFGS: 340 20:01:56 -1295.226170 25.167778 BFGS: 341 20:01:57 -1299.377743 25.536746 BFGS: 342 20:01:58 -1303.108561 25.896569 BFGS: 343 20:01:59 -1306.540445 26.219359 BFGS: 344 20:02:00 -1309.745801 26.507260 BFGS: 345 20:02:01 -1312.787397 26.762152 BFGS: 346 20:02:01 -1315.709927 26.984356 BFGS: 347 20:02:02 -1318.552382 27.179310 BFGS: 348 20:02:02 -1321.339658 27.351537 BFGS: 349 20:02:03 -1324.098397 27.500834 BFGS: 350 20:02:03 -1326.841856 27.629841 BFGS: 351 20:02:05 -1329.580112 27.741166 BFGS: 352 20:02:05 -1332.319008 27.836785 BFGS: 353 20:02:07 -1335.061757 27.919017 BFGS: 354 20:02:08 -1337.809219 27.990132 BFGS: 355 20:02:09 -1340.560636 28.052518 BFGS: 356 20:02:10 -1343.314357 28.108500 BFGS: 357 20:02:11 -1346.066549 28.163602 BFGS: 358 20:02:12 -1348.815450 28.212721 BFGS: 359 20:02:13 -1351.555261 28.262812 BFGS: 360 20:02:14 -1354.287926 28.311597 BFGS: 361 20:02:15 -1357.012725 28.362526 BFGS: 362 20:02:16 -1359.724895 28.412981 BFGS: 363 20:02:16 -1362.421218 28.462710 BFGS: 364 20:02:18 -1365.103234 28.512124 BFGS: 365 20:02:18 -1367.770003 28.558204 BFGS: 366 20:02:18 -1370.422991 28.600158 BFGS: 367 20:02:19 -1373.062467 28.644392 BFGS: 368 20:02:20 -1375.694328 28.757464 BFGS: 369 20:02:21 -1378.317004 28.855344 BFGS: 370 20:02:21 -1380.927545 28.939600 BFGS: 371 20:02:23 -1383.531440 29.007109 BFGS: 372 20:02:23 -1386.129374 29.061099 BFGS: 373 20:02:24 -1388.724963 29.097698 BFGS: 374 20:02:25 -1391.318885 29.120603 BFGS: 375 20:02:28 -1393.915377 29.125112 BFGS: 376 20:02:29 -1396.511528 29.116132 BFGS: 377 20:02:30 -1399.115982 29.086637 BFGS: 378 20:02:31 -1401.727205 29.043838 BFGS: 379 20:02:32 -1404.352072 28.978693 BFGS: 380 20:02:32 -1406.986136 28.899868 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20:06:46 -1764.431374 26.525174 BFGS: 738 20:06:47 -1765.616477 26.623634 BFGS: 739 20:06:47 -1766.807122 26.706440 BFGS: 740 20:06:49 -1768.002908 26.756479 BFGS: 741 20:06:50 -1769.203462 26.785333 BFGS: 742 20:06:51 -1770.407913 26.784748 BFGS: 743 20:06:53 -1771.615635 26.760089 BFGS: 744 20:06:54 -1772.825633 26.706611 BFGS: 745 20:06:55 -1774.037373 26.627342 BFGS: 746 20:06:56 -1775.249227 26.518915 BFGS: 747 20:06:57 -1776.460604 26.384717 BFGS: 748 20:06:58 -1777.670950 26.219477 BFGS: 749 20:06:58 -1778.878240 26.024816 BFGS: 750 20:07:00 -1780.081918 25.808545 BFGS: 751 20:07:01 -1781.280256 25.555094 BFGS: 752 20:07:02 -1782.472599 25.276729 BFGS: 753 20:07:03 -1783.657874 24.964727 BFGS: 754 20:07:05 -1784.835087 24.625477 BFGS: 755 20:07:06 -1786.003179 24.254334 BFGS: 756 20:07:07 -1787.158627 23.856041 BFGS: 757 20:07:07 -1788.293859 23.427110 BFGS: 758 20:07:08 -1789.410780 22.982069 BFGS: 759 20:07:08 -1790.507095 22.505749 BFGS: 760 20:07:09 -1791.583009 22.012171 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-3639.995764 12.488643 BFGS: 2630 20:36:43 -3640.344809 12.241449 BFGS: 2631 20:36:45 -3640.683318 11.971032 BFGS: 2632 20:36:46 -3641.010869 11.675752 BFGS: 2633 20:36:47 -3641.327446 11.362522 BFGS: 2634 20:36:48 -3641.633301 11.023093 BFGS: 2635 20:36:50 -3641.928613 10.674081 BFGS: 2636 20:36:50 -3642.213459 10.277899 BFGS: 2637 20:36:51 -3642.488318 9.859281 BFGS: 2638 20:36:52 -3642.752798 9.413657 BFGS: 2639 20:36:54 -3643.007409 8.939483 BFGS: 2640 20:36:55 -3643.252560 8.428620 BFGS: 2641 20:36:56 -3643.488432 7.883179 BFGS: 2642 20:36:56 -3643.715523 7.298996 BFGS: 2643 20:36:57 -3643.934733 6.666385 BFGS: 2644 20:36:59 -3644.147052 5.980974 BFGS: 2645 20:37:00 -3644.352890 5.232679 BFGS: 2646 20:37:01 -3644.553901 4.417465 BFGS: 2647 20:37:02 -3644.753201 3.593639 BFGS: 2648 20:37:03 -3644.953864 3.401970 BFGS: 2649 20:37:04 -3645.140366 3.454607 BFGS: 2650 20:37:05 -3645.316929 3.348463 BFGS: 2651 20:37:07 -3645.496550 2.983539 BFGS: 2652 20:37:08 -3645.701727 2.278709 BFGS: 2653 20:37:10 -3645.805383 2.387491 BFGS: 2654 20:37:11 -3645.879652 2.147396 BFGS: 2655 20:37:13 -3645.935388 1.767817 BFGS: 2656 20:37:14 -3645.971928 1.283262 BFGS: 2657 20:37:15 -3645.987562 0.703129 BFGS: 2658 20:37:17 -3645.989514 0.575831 BFGS: 2659 20:37:18 -3645.993814 0.230611 BFGS: 2660 20:37:19 -3645.994867 0.226021 BFGS: 2661 20:37:22 -3645.995405 0.219317 BFGS: 2662 20:37:23 -3645.995814 0.185495 BFGS: 2663 20:37:24 -3645.996306 0.163892 BFGS: 2664 20:37:25 -3645.996635 0.159188 BFGS: 2665 20:37:26 -3645.996835 0.141425 BFGS: 2666 20:37:28 -3645.996982 0.117698 BFGS: 2667 20:37:28 -3645.997140 0.092572 BFGS: 2668 20:37:29 -3645.997282 0.058992 BFGS: 2669 20:37:31 -3645.997382 0.037896 BFGS: 2670 20:37:32 -3645.997445 0.039663 BFGS: 2671 20:37:34 -3645.997491 0.037327 BFGS: 2672 20:37:36 -3645.997521 0.032152 BFGS: 2673 20:37:37 -3645.997535 0.019677 BFGS: 2674 20:37:38 -3645.997539 0.012129 BFGS: 2675 20:37:39 -3645.997540 0.005748 BFGS: 2676 20:37:39 -3645.997540 0.001398 BFGS: 2677 20:37:40 -3645.997540 0.001178 BFGS: 2678 20:37:41 -3645.997540 0.001348 BFGS: 2679 20:37:42 -3645.997540 0.001472 BFGS: 2680 20:37:43 -3645.997540 0.001454 BFGS: 2681 20:37:45 -3645.997540 0.001126 BFGS: 2682 20:37:46 -3645.997540 0.000699 BFGS: 2683 20:37:47 -3645.997540 0.000466 BFGS: 2684 20:37:48 -3645.997540 0.000215 BFGS: 2685 20:37:50 -3645.997540 0.000093 BFGS: 2686 20:37:51 -3645.997540 0.000048 BFGS: 2687 20:37:52 -3645.997540 0.000017 BFGS: 2688 20:37:53 -3645.997540 0.000011 BFGS: 2689 20:37:55 -3645.997540 0.000005 BFGS: 2690 20:37:56 -3645.997540 0.000003 BFGS: 2691 20:37:57 -3645.997540 0.000001 BFGS: 2692 20:37:58 -3645.997540 0.000001 BFGS: 2693 20:37:59 -3645.997540 0.000000 BFGS: 2694 20:38:01 -3645.997540 0.000000 BFGS: 2695 20:38:03 -3645.997540 0.000000 BFGS: 2696 20:38:04 -3645.997540 0.000000 BFGS: 2697 20:38:05 -3645.997540 0.000000 BFGS: 2698 20:38:05 -3645.997540 0.000000 BFGS: 2699 20:38:06 -3645.997540 0.000000 Minimization converged after 2699 steps. Maximum force component: 1.3517951580810029e-08 eV/Angstrom Maximum stress component: 3.902775456631256e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', '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', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[4.27195476e-01 1.92201438e-01 0.00000000e+00] [5.72804524e-01 8.07798562e-01 1.29394101e-30] [7.28045236e-02 6.92201438e-01 0.00000000e+00] [9.27195476e-01 3.07798562e-01 1.64525725e-30] [9.27195476e-01 6.92201438e-01 5.00000000e-01] [7.28045236e-02 3.07798562e-01 5.00000000e-01] [5.72804524e-01 1.92201438e-01 5.00000000e-01] [4.27195476e-01 8.07798562e-01 5.00000000e-01] [4.20262167e-01 8.96929781e-01 0.00000000e+00] [5.79737833e-01 1.03070219e-01 0.00000000e+00] [7.97378335e-02 3.96929781e-01 1.33623317e-30] [9.20262167e-01 6.03070219e-01 9.02957251e-31] [9.20262167e-01 3.96929781e-01 5.00000000e-01] [7.97378335e-02 6.03070219e-01 5.00000000e-01] [5.79737833e-01 8.96929781e-01 5.00000000e-01] [4.20262167e-01 1.03070219e-01 5.00000000e-01] [9.94949447e-01 4.55416670e-01 0.00000000e+00] [5.05055344e-03 5.44583330e-01 0.00000000e+00] [5.05050553e-01 9.55416670e-01 5.72403050e-35] [4.94949447e-01 4.45833304e-02 0.00000000e+00] [4.94949447e-01 9.55416670e-01 5.00000000e-01] [5.05050553e-01 4.45833304e-02 5.00000000e-01] [5.05055344e-03 4.55416670e-01 5.00000000e-01] [9.94949447e-01 5.44583330e-01 5.00000000e-01] [9.41345258e-01 1.97267102e-02 6.41850197e-01] [5.86547417e-02 9.80273290e-01 6.41850197e-01] [5.58654742e-01 5.19726710e-01 3.58149803e-01] [4.41345258e-01 4.80273290e-01 3.58149803e-01] [4.41345258e-01 5.19726710e-01 1.41850197e-01] [5.58654742e-01 4.80273290e-01 1.41850197e-01] [5.86547417e-02 1.97267102e-02 8.58149803e-01] [9.41345258e-01 9.80273290e-01 8.58149803e-01] [5.86547417e-02 9.80273290e-01 3.58149803e-01] [9.41345258e-01 1.97267102e-02 3.58149803e-01] [4.41345258e-01 4.80273290e-01 6.41850197e-01] [5.58654742e-01 5.19726710e-01 6.41850197e-01] [5.58654742e-01 4.80273290e-01 8.58149803e-01] [4.41345258e-01 5.19726710e-01 8.58149803e-01] [9.41345258e-01 9.80273290e-01 1.41850197e-01] [5.86547417e-02 1.97267102e-02 1.41850197e-01] [8.26245305e-01 1.72640073e-02 8.63392479e-01] [1.73754695e-01 9.82735993e-01 8.63392479e-01] [6.73754695e-01 5.17264007e-01 1.36607521e-01] [3.26245305e-01 4.82735993e-01 1.36607521e-01] [3.26245305e-01 5.17264007e-01 3.63392479e-01] [6.73754695e-01 4.82735993e-01 3.63392479e-01] [1.73754695e-01 1.72640073e-02 6.36607521e-01] [8.26245305e-01 9.82735993e-01 6.36607521e-01] [1.73754695e-01 9.82735993e-01 1.36607521e-01] [8.26245305e-01 1.72640073e-02 1.36607521e-01] [3.26245305e-01 4.82735993e-01 8.63392479e-01] [6.73754695e-01 5.17264007e-01 8.63392479e-01] [6.73754695e-01 4.82735993e-01 6.36607521e-01] [3.26245305e-01 5.17264007e-01 6.36607521e-01] [8.26245305e-01 9.82735993e-01 3.63392479e-01] [1.73754695e-01 1.72640073e-02 3.63392479e-01] [3.57584419e-01 8.89940502e-17 2.50000000e-01] [6.42415581e-01 8.89940502e-17 2.50000000e-01] [1.42415581e-01 5.00000000e-01 7.50000000e-01] [8.57584419e-01 5.00000000e-01 7.50000000e-01] [6.42415581e-01 8.89940502e-17 7.50000000e-01] [3.57584419e-01 8.89940502e-17 7.50000000e-01] [8.57584419e-01 5.00000000e-01 2.50000000e-01] [1.42415581e-01 5.00000000e-01 2.50000000e-01] [1.78293594e-01 1.23803309e-01 0.00000000e+00] [8.21706406e-01 8.76196691e-01 0.00000000e+00] [3.21706406e-01 6.23803309e-01 0.00000000e+00] [6.78293594e-01 3.76196691e-01 1.90024548e-34] [6.78293594e-01 6.23803309e-01 5.00000000e-01] [3.21706406e-01 3.76196691e-01 5.00000000e-01] [8.21706406e-01 1.23803309e-01 5.00000000e-01] [1.78293594e-01 8.76196691e-01 5.00000000e-01] [4.38152766e-01 3.90164747e-01 3.64411329e-36] [5.61847234e-01 6.09835253e-01 1.45001504e-35] [6.18472343e-02 8.90164747e-01 0.00000000e+00] [9.38152766e-01 1.09835253e-01 1.08741232e-35] [9.38152766e-01 8.90164747e-01 5.00000000e-01] [6.18472343e-02 1.09835253e-01 5.00000000e-01] [5.61847234e-01 3.90164747e-01 5.00000000e-01] [4.38152766e-01 6.09835253e-01 5.00000000e-01] [2.79225219e-01 8.20458092e-01 2.59344390e-36] [7.20774781e-01 1.79541908e-01 0.00000000e+00] [2.20774781e-01 3.20458092e-01 0.00000000e+00] [7.79225219e-01 6.79541908e-01 2.27922260e-35] [7.79225219e-01 3.20458092e-01 5.00000000e-01] [2.20774781e-01 6.79541908e-01 5.00000000e-01] [7.20774781e-01 8.20458092e-01 5.00000000e-01] [2.79225219e-01 1.79541908e-01 5.00000000e-01]] cellpar = Cell([[5.248062978233371, -3.8553592246092123e-35, 0.0], [2.083609769064144e-36, 6.623106558312842, 0.0], [0.0, 0.0, 2.482613656902241]]) forces = [[ 1.02585424e-09 -2.00622031e-09 0.00000000e+00] [-1.02585424e-09 2.00622031e-09 0.00000000e+00] [-1.02585424e-09 -2.00622031e-09 0.00000000e+00] [ 1.02585424e-09 2.00622031e-09 0.00000000e+00] [ 1.02585424e-09 -2.00622031e-09 0.00000000e+00] [-1.02585424e-09 2.00622031e-09 0.00000000e+00] [-1.02585424e-09 -2.00622031e-09 0.00000000e+00] [ 1.02585424e-09 2.00622031e-09 0.00000000e+00] [ 1.61891218e-09 1.14394137e-09 0.00000000e+00] [-1.61891218e-09 -1.14394137e-09 0.00000000e+00] [-1.61891218e-09 1.14394137e-09 0.00000000e+00] [ 1.61891218e-09 -1.14394137e-09 0.00000000e+00] [ 1.61891218e-09 1.14394137e-09 0.00000000e+00] [-1.61891218e-09 -1.14394137e-09 0.00000000e+00] [-1.61891218e-09 1.14394137e-09 0.00000000e+00] [ 1.61891218e-09 -1.14394137e-09 0.00000000e+00] [ 6.32997879e-10 -1.35179516e-08 0.00000000e+00] [-6.32997879e-10 1.35179516e-08 0.00000000e+00] [-6.32997879e-10 -1.35179516e-08 0.00000000e+00] [ 6.32997879e-10 1.35179516e-08 0.00000000e+00] [ 6.32997879e-10 -1.35179516e-08 0.00000000e+00] [-6.32997879e-10 1.35179516e-08 0.00000000e+00] [-6.32997879e-10 -1.35179516e-08 0.00000000e+00] [ 6.32997879e-10 1.35179516e-08 0.00000000e+00] [ 1.15189953e-09 4.82356386e-10 -2.61961982e-10] [-1.15189953e-09 -4.82356386e-10 -2.61961982e-10] [-1.15189953e-09 4.82356386e-10 2.61961982e-10] [ 1.15189953e-09 -4.82356386e-10 2.61961982e-10] [ 1.15189953e-09 4.82356386e-10 -2.61961982e-10] [-1.15189953e-09 -4.82356386e-10 -2.61961982e-10] [-1.15189953e-09 4.82356386e-10 2.61961982e-10] [ 1.15189953e-09 -4.82356386e-10 2.61961982e-10] [-1.15189953e-09 -4.82356386e-10 2.61961982e-10] [ 1.15189953e-09 4.82356386e-10 2.61961982e-10] [ 1.15189953e-09 -4.82356386e-10 -2.61961982e-10] [-1.15189953e-09 4.82356386e-10 -2.61961982e-10] [-1.15189953e-09 -4.82356386e-10 2.61961982e-10] [ 1.15189953e-09 4.82356386e-10 2.61961982e-10] [ 1.15189953e-09 -4.82356386e-10 -2.61961982e-10] [-1.15189953e-09 4.82356386e-10 -2.61961982e-10] [ 7.77451837e-10 3.62391621e-09 8.25305208e-10] [-7.77451837e-10 -3.62391621e-09 8.25305208e-10] [-7.77451837e-10 3.62391621e-09 -8.25305208e-10] [ 7.77451837e-10 -3.62391621e-09 -8.25305208e-10] [ 7.77451837e-10 3.62391621e-09 8.25305208e-10] [-7.77451837e-10 -3.62391621e-09 8.25305208e-10] [-7.77451837e-10 3.62391621e-09 -8.25305208e-10] [ 7.77451837e-10 -3.62391621e-09 -8.25305208e-10] [-7.77451837e-10 -3.62391621e-09 -8.25305208e-10] [ 7.77451837e-10 3.62391621e-09 -8.25305208e-10] [ 7.77451837e-10 -3.62391621e-09 8.25305208e-10] [-7.77451837e-10 3.62391621e-09 8.25305208e-10] [-7.77451837e-10 -3.62391621e-09 -8.25305208e-10] [ 7.77451837e-10 3.62391621e-09 -8.25305208e-10] [ 7.77451837e-10 -3.62391621e-09 8.25305208e-10] [-7.77451837e-10 3.62391621e-09 8.25305208e-10] [-5.92294754e-10 4.35114642e-45 0.00000000e+00] [ 5.92294754e-10 -4.35114642e-45 -4.51223852e-27] [ 5.92294754e-10 -4.35114642e-45 -3.00815901e-27] [-5.92294754e-10 4.35114642e-45 0.00000000e+00] [ 5.92294754e-10 -4.35114642e-45 0.00000000e+00] [-5.92294754e-10 4.35114642e-45 0.00000000e+00] [-5.92294754e-10 4.35114642e-45 1.00271967e-27] [ 5.92294754e-10 -4.35114642e-45 1.00271967e-27] [-7.92161897e-10 5.64395369e-09 0.00000000e+00] [ 7.92161897e-10 -5.64395369e-09 0.00000000e+00] [ 7.92161897e-10 5.64395369e-09 -7.83374743e-30] [-7.92161897e-10 -5.64395369e-09 0.00000000e+00] [-7.92161897e-10 5.64395369e-09 0.00000000e+00] [ 7.92161897e-10 -5.64395369e-09 7.83374743e-30] [ 7.92161897e-10 5.64395369e-09 0.00000000e+00] [-7.92161897e-10 -5.64395369e-09 0.00000000e+00] [ 1.46267179e-09 3.38530525e-10 0.00000000e+00] [-1.46267179e-09 -3.38530525e-10 0.00000000e+00] [-1.46267179e-09 3.38530525e-10 0.00000000e+00] [ 1.46267179e-09 -3.38530525e-10 0.00000000e+00] [ 1.46267179e-09 3.38530525e-10 0.00000000e+00] [-1.46267179e-09 -3.38530525e-10 0.00000000e+00] [-1.46267179e-09 3.38530525e-10 0.00000000e+00] [ 1.46267179e-09 -3.38530525e-10 0.00000000e+00] [-9.56437997e-11 -1.63675625e-10 0.00000000e+00] [ 9.56437997e-11 1.63675625e-10 0.00000000e+00] [ 9.56437997e-11 -1.63675625e-10 0.00000000e+00] [-9.56437997e-11 1.63675625e-10 0.00000000e+00] [-9.56437997e-11 -1.63675625e-10 0.00000000e+00] [ 9.56437997e-11 1.63675625e-10 0.00000000e+00] [ 9.56437997e-11 -1.63675625e-10 0.00000000e+00] [-9.56437997e-11 1.63675625e-10 0.00000000e+00]] stress = [ 2.09809341e-10 -3.90277546e-10 -5.00605432e-11 0.00000000e+00 0.00000000e+00 7.26255830e-31] energy per atom = -41.43179023138786 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0