element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A4B9CD4_mP72_14_4e_9e_e_4e Parameter names: ['a', 'b/a', 'c/a', 'beta', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6394', '1.8218073', '2.2157676', '108.1631', '0.79317331', '0.20853604', '0.47503088', '0.20714692', '0.99928478', '0.85382042', '0.75431831', '0.96486028', '0.7588016', '0.076943116', '0.17491227', '0.52265402', '0.35605869', '0.070859083', '0.86332201', '0.78903225', '0.88258716', '0.71003281', '0.73557778', '0.93025425', '0.83876265', '0.58439689', '0.015951703', '0.71028062', '0.24519604', '0.91122881', '0.81237345', '0.19146939', '0.97431945', '0.93661898', '0.99687717', '0.0865515', '0.70658485', '0.92480525', '0.13831092', '0.82341719', '0.46404074', '0.18781153', '0.50384983', '0.96824601', '0.056814641', '0.78290671', '0.15482009', '0.11217287', '0.6128626', '0.20761779', '0.2184025', '0.46323343', '0.71024745', '0.2738228', '0.38782726', '0.66187879', '0.16414684', '0.53695127'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.84311155 0.20853604 0.31814243] [0.49950608 0.99928478 0.3533265 ] [0.23671511 0.96486028 0.99551671] [0.03163508 0.17491227 0.5542891 ] [0.62941467 0.07085908 0.49273668] [0.36896663 0.88258716 0.07899944] [0.05805248 0.93025425 0.89681513] [0.16383565 0.0159517 0.87411627] [0.62044914 0.91122881 0.43282259] [0.31823143 0.97431945 0.25485041] [0.58370747 0.0865515 0.29029232] [0.27797087 0.13831092 0.10138806] [0.45634108 0.18781153 0.96019091] [0.40243259 0.05681464 0.1853393 ] [0.92909489 0.11217287 0.54195749] [0.28115093 0.2184025 0.74438436] [0.93459293 0.2738228 0.32242019] [0.58797625 0.16414684 0.12492752]] spacegroup = 14 cell = [[12.0004, 0, 0], [0, 10.2739, 0], [-12.820068951363, 0, 5.5795134772046]] ========================================= Step Time Energy fmax BFGS: 0 07:06:18 -321.173906 154.756573 BFGS: 1 07:06:19 -386.494120 52.099826 BFGS: 2 07:06:20 -399.417347 59.694168 BFGS: 3 07:06:21 -407.627443 44.680892 BFGS: 4 07:06:23 -409.286438 58.669242 BFGS: 5 07:06:24 -414.688490 35.388344 BFGS: 6 07:06:25 -422.165533 26.353282 BFGS: 7 07:06:26 -428.861110 17.515248 BFGS: 8 07:06:27 -434.683310 12.196821 BFGS: 9 07:06:28 -437.018407 14.891616 BFGS: 10 07:06:29 -439.197575 11.783498 BFGS: 11 07:06:30 -439.823318 20.908934 BFGS: 12 07:06:31 -441.465870 15.119046 BFGS: 13 07:06:32 -444.818101 12.239794 BFGS: 14 07:06:32 -447.850366 15.681703 BFGS: 15 07:06:33 -450.908040 23.832536 BFGS: 16 07:06:34 -453.953924 30.939777 BFGS: 17 07:06:34 -456.725463 36.714031 BFGS: 18 07:06:35 -458.694886 33.709485 BFGS: 19 07:06:36 -462.598838 26.813008 BFGS: 20 07:06:37 -467.222139 27.640412 BFGS: 21 07:06:38 -472.086223 30.629453 BFGS: 22 07:06:39 -476.627838 33.471602 BFGS: 23 07:06:40 -481.509340 35.099521 BFGS: 24 07:06:41 -485.323304 40.874388 BFGS: 25 07:06:42 -488.440510 39.347135 BFGS: 26 07:06:43 -494.506087 30.605712 BFGS: 27 07:06:44 -500.082963 24.411120 BFGS: 28 07:06:46 -506.171224 18.982317 BFGS: 29 07:06:47 -513.062015 21.477112 BFGS: 30 07:06:48 -519.262467 24.430334 BFGS: 31 07:06:49 -525.700154 29.740009 BFGS: 32 07:06:51 -532.251902 34.898370 BFGS: 33 07:06:52 -538.751282 39.661827 BFGS: 34 07:06:52 -544.963384 41.731839 BFGS: 35 07:06:53 -550.201985 39.240217 BFGS: 36 07:06:54 -555.278169 38.145811 BFGS: 37 07:06:55 -559.190788 34.918489 BFGS: 38 07:06:56 -563.186127 38.084470 BFGS: 39 07:06:58 -566.760536 36.354739 BFGS: 40 07:06:59 -570.413663 37.223712 BFGS: 41 07:06:59 -574.020009 39.023888 BFGS: 42 07:07:00 -581.662260 28.878403 BFGS: 43 07:07:01 -588.652036 23.690363 BFGS: 44 07:07:02 -595.275785 19.259499 BFGS: 45 07:07:03 -602.165902 17.663773 BFGS: 46 07:07:03 -609.312461 25.322252 BFGS: 47 07:07:04 -616.569475 38.404359 BFGS: 48 07:07:05 -623.721972 50.393089 BFGS: 49 07:07:06 -630.265194 57.212066 BFGS: 50 07:07:07 -635.896403 53.149056 BFGS: 51 07:07:07 -641.254636 53.313794 BFGS: 52 07:07:08 -646.555550 52.721358 BFGS: 53 07:07:09 -651.582309 50.862691 BFGS: 54 07:07:10 -657.025203 45.277558 BFGS: 55 07:07:11 -662.145446 42.100864 BFGS: 56 07:07:11 -667.668725 34.643570 BFGS: 57 07:07:12 -672.960445 30.633648 BFGS: 58 07:07:13 -678.276353 24.753391 BFGS: 59 07:07:14 -683.771701 23.991981 BFGS: 60 07:07:15 -688.091233 24.155196 BFGS: 61 07:07:16 -692.606571 21.317891 BFGS: 62 07:07:17 -696.424447 21.769413 BFGS: 63 07:07:18 -700.435805 21.894594 BFGS: 64 07:07:19 -704.347111 22.263079 BFGS: 65 07:07:20 -708.266122 22.006829 BFGS: 66 07:07:21 -712.033099 22.497467 BFGS: 67 07:07:22 -715.772717 21.732688 BFGS: 68 07:07:23 -719.387421 21.992061 BFGS: 69 07:07:23 -722.919621 22.486141 BFGS: 70 07:07:24 -726.302925 23.522996 BFGS: 71 07:07:26 -729.562533 24.324430 BFGS: 72 07:07:27 -732.655163 24.863450 BFGS: 73 07:07:28 -735.646439 25.346844 BFGS: 74 07:07:28 -738.535890 25.233175 BFGS: 75 07:07:29 -741.325770 25.313819 BFGS: 76 07:07:31 -744.124432 24.986931 BFGS: 77 07:07:32 -746.827949 24.555543 BFGS: 78 07:07:33 -749.600788 24.218066 BFGS: 79 07:07:33 -752.337677 23.724267 BFGS: 80 07:07:34 -755.116043 23.283155 BFGS: 81 07:07:35 -757.916147 22.838532 BFGS: 82 07:07:36 -760.742972 22.398255 BFGS: 83 07:07:37 -763.598888 22.021361 BFGS: 84 07:07:37 -766.497867 21.689823 BFGS: 85 07:07:39 -769.462846 21.619680 BFGS: 86 07:07:40 -772.534919 21.619627 BFGS: 87 07:07:41 -775.831008 22.282602 BFGS: 88 07:07:43 -779.478701 25.165775 BFGS: 89 07:07:44 -783.548634 27.005638 BFGS: 90 07:07:45 -787.161781 29.872811 BFGS: 91 07:07:45 -790.701096 32.002354 BFGS: 92 07:07:47 -793.851910 32.522060 BFGS: 93 07:07:47 -796.733904 32.980863 BFGS: 94 07:07:48 -800.221868 30.867110 BFGS: 95 07:07:49 -803.745925 27.435480 BFGS: 96 07:07:51 -807.473879 23.620991 BFGS: 97 07:07:52 -810.975629 19.559859 BFGS: 98 07:07:53 -817.829133 21.910047 BFGS: 99 07:07:54 -824.704908 29.116848 BFGS: 100 07:07:55 -831.768036 32.690185 BFGS: 101 07:07:56 -838.722673 37.729404 BFGS: 102 07:07:57 -844.988053 48.446037 BFGS: 103 07:07:58 -850.174242 56.758579 BFGS: 104 07:07:59 -854.195469 58.037240 BFGS: 105 07:08:00 -857.925124 53.630174 BFGS: 106 07:08:01 -862.081257 50.333949 BFGS: 107 07:08:02 -865.707582 44.851998 BFGS: 108 07:08:03 -869.207948 39.983461 BFGS: 109 07:08:05 -872.545107 36.006905 BFGS: 110 07:08:06 -875.927387 31.654045 BFGS: 111 07:08:07 -879.318572 28.087149 BFGS: 112 07:08:08 -882.658236 25.088186 BFGS: 113 07:08:10 -885.805238 22.138253 BFGS: 114 07:08:12 -888.382413 18.402646 BFGS: 115 07:08:13 -890.646143 19.814934 BFGS: 116 07:08:14 -892.502813 21.453010 BFGS: 117 07:08:15 -894.323056 22.948427 BFGS: 118 07:08:16 -895.976736 23.135403 BFGS: 119 07:08:17 -897.669047 23.452719 BFGS: 120 07:08:18 -899.404054 23.445994 BFGS: 121 07:08:19 -901.171548 23.587930 BFGS: 122 07:08:20 -903.360957 24.517193 BFGS: 123 07:08:20 -906.221668 25.737399 BFGS: 124 07:08:21 -908.878570 26.675037 BFGS: 125 07:08:22 -913.279768 27.826789 BFGS: 126 07:08:23 -917.836045 29.126096 BFGS: 127 07:08:23 -921.673242 28.616521 BFGS: 128 07:08:25 -927.576580 30.541415 BFGS: 129 07:08:25 -932.597601 31.187046 BFGS: 130 07:08:26 -936.722233 30.233302 BFGS: 131 07:08:27 -940.537958 31.954260 BFGS: 132 07:08:28 -944.411267 34.080096 BFGS: 133 07:08:29 -948.452526 37.276171 BFGS: 134 07:08:29 -952.565906 39.829092 BFGS: 135 07:08:30 -956.619920 42.579367 BFGS: 136 07:08:31 -960.189655 44.513138 BFGS: 137 07:08:32 -963.352100 45.529820 BFGS: 138 07:08:33 -966.587143 46.719767 BFGS: 139 07:08:34 -969.833560 47.644847 BFGS: 140 07:08:35 -973.108030 48.646946 BFGS: 141 07:08:36 -976.348479 49.443326 BFGS: 142 07:08:37 -979.518920 50.214587 BFGS: 143 07:08:38 -982.565819 50.582460 BFGS: 144 07:08:40 -985.446200 50.901822 BFGS: 145 07:08:42 -988.155995 50.302010 BFGS: 146 07:08:43 -990.629109 49.767793 BFGS: 147 07:08:44 -992.938229 47.389141 BFGS: 148 07:08:45 -994.972181 45.953789 BFGS: 149 07:08:46 -996.930395 43.178165 BFGS: 150 07:08:46 -998.761708 41.186483 BFGS: 151 07:08:47 -1000.574325 41.444604 BFGS: 152 07:08:48 -1002.372906 41.025089 BFGS: 153 07:08:49 -1004.161315 40.785327 BFGS: 154 07:08:50 -1005.963935 39.980739 BFGS: 155 07:08:51 -1007.799285 39.141968 BFGS: 156 07:08:52 -1009.665014 38.225346 BFGS: 157 07:08:53 -1011.573114 37.267766 BFGS: 158 07:08:53 -1014.965968 35.374500 BFGS: 159 07:08:54 -1018.305575 44.642357 BFGS: 160 07:08:55 -1024.642970 39.968015 BFGS: 161 07:08:56 -1030.053202 35.696188 BFGS: 162 07:08:58 -1033.998194 31.189526 BFGS: 163 07:08:59 -1037.582143 26.061724 BFGS: 164 07:09:01 -1041.060752 27.872612 BFGS: 165 07:09:02 -1044.876239 30.512292 BFGS: 166 07:09:03 -1048.466269 31.423426 BFGS: 167 07:09:04 -1051.816007 30.191590 BFGS: 168 07:09:05 -1054.429919 30.555191 BFGS: 169 07:09:05 -1056.693432 32.233621 BFGS: 170 07:09:06 -1058.795495 32.334572 BFGS: 171 07:09:07 -1060.707543 32.341863 BFGS: 172 07:09:09 -1062.511153 31.982911 BFGS: 173 07:09:10 -1064.281531 31.691719 BFGS: 174 07:09:11 -1065.902290 30.997304 BFGS: 175 07:09:12 -1067.522528 30.677171 BFGS: 176 07:09:13 -1069.019714 29.937349 BFGS: 177 07:09:14 -1070.507799 30.203391 BFGS: 178 07:09:16 -1071.909324 30.766945 BFGS: 179 07:09:16 -1073.291924 31.271793 BFGS: 180 07:09:17 -1074.619053 31.677978 BFGS: 181 07:09:18 -1075.928166 32.062999 BFGS: 182 07:09:19 -1077.201450 32.364754 BFGS: 183 07:09:19 -1078.463204 32.658512 BFGS: 184 07:09:21 -1079.704652 32.887496 BFGS: 185 07:09:22 -1080.942961 33.108346 BFGS: 186 07:09:22 -1082.174602 33.282846 BFGS: 187 07:09:23 -1083.411198 33.450027 BFGS: 188 07:09:24 -1084.651097 33.579419 BFGS: 189 07:09:25 -1085.901824 33.710798 BFGS: 190 07:09:25 -1087.166315 33.803719 BFGS: 191 07:09:26 -1088.437630 33.913889 BFGS: 192 07:09:27 -1089.725894 33.994530 BFGS: 193 07:09:27 -1091.014155 34.077614 BFGS: 194 07:09:28 -1092.304284 34.151318 BFGS: 195 07:09:30 -1093.597593 34.225630 BFGS: 196 07:09:31 -1094.897177 34.267748 BFGS: 197 07:09:32 -1096.191000 34.254675 BFGS: 198 07:09:32 -1097.514695 34.305734 BFGS: 199 07:09:33 -1098.842564 34.312478 BFGS: 200 07:09:34 -1100.201040 34.341638 BFGS: 201 07:09:36 -1101.559266 34.374979 BFGS: 202 07:09:37 -1102.911943 34.410706 BFGS: 203 07:09:38 -1104.253158 34.452702 BFGS: 204 07:09:39 -1105.578711 34.499495 BFGS: 205 07:09:40 -1106.868667 34.556904 BFGS: 206 07:09:41 -1108.127977 34.612359 BFGS: 207 07:09:41 -1109.309722 34.674929 BFGS: 208 07:09:42 -1110.463947 34.699772 BFGS: 209 07:09:43 -1111.502430 34.712775 BFGS: 210 07:09:44 -1112.527324 34.642429 BFGS: 211 07:09:45 -1113.507557 34.461231 BFGS: 212 07:09:46 -1114.490778 34.166699 BFGS: 213 07:09:47 -1115.500553 33.709788 BFGS: 214 07:09:48 -1116.520914 33.179033 BFGS: 215 07:09:48 -1117.589677 32.487062 BFGS: 216 07:09:49 -1118.659906 31.771115 BFGS: 217 07:09:50 -1119.775737 31.164634 BFGS: 218 07:09:51 -1120.892414 31.376540 BFGS: 219 07:09:51 -1122.041300 31.562269 BFGS: 220 07:09:52 -1123.192784 31.620496 BFGS: 221 07:09:53 -1124.364979 31.608709 BFGS: 222 07:09:54 -1125.539093 31.519672 BFGS: 223 07:09:55 -1126.727109 31.336101 BFGS: 224 07:09:56 -1127.912127 31.112880 BFGS: 225 07:09:57 -1129.108102 30.760029 BFGS: 226 07:09:58 -1130.294961 30.429985 BFGS: 227 07:09:59 -1131.488422 29.925127 BFGS: 228 07:10:01 -1132.669941 29.493402 BFGS: 229 07:10:01 -1133.853591 28.883465 BFGS: 230 07:10:03 -1135.024654 28.356775 BFGS: 231 07:10:03 -1136.191886 27.682957 BFGS: 232 07:10:05 -1137.347719 27.091492 BFGS: 233 07:10:06 -1138.497866 26.386934 BFGS: 234 07:10:07 -1139.638583 25.762266 BFGS: 235 07:10:09 -1140.773373 25.057858 BFGS: 236 07:10:10 -1141.900310 24.434405 BFGS: 237 07:10:10 -1143.020872 23.756851 BFGS: 238 07:10:11 -1144.131808 23.157355 BFGS: 239 07:10:12 -1145.237567 22.534265 BFGS: 240 07:10:12 -1146.328061 21.959877 BFGS: 241 07:10:13 -1147.415785 21.408820 BFGS: 242 07:10:14 -1148.478722 20.941697 BFGS: 243 07:10:15 -1149.540395 21.159914 BFGS: 244 07:10:16 -1150.569105 21.399254 BFGS: 245 07:10:17 -1151.597654 21.628689 BFGS: 246 07:10:18 -1152.593748 21.847662 BFGS: 247 07:10:19 -1153.591285 22.096490 BFGS: 248 07:10:20 -1154.563441 22.325602 BFGS: 249 07:10:20 -1155.541863 22.598652 BFGS: 250 07:10:21 -1156.506821 22.867574 BFGS: 251 07:10:23 -1157.482231 23.171968 BFGS: 252 07:10:24 -1158.453639 23.495633 BFGS: 253 07:10:25 -1159.432972 23.840591 BFGS: 254 07:10:26 -1160.412370 24.207019 BFGS: 255 07:10:27 -1161.392188 24.593576 BFGS: 256 07:10:27 -1162.369550 24.991851 BFGS: 257 07:10:28 -1163.451107 25.473241 BFGS: 258 07:10:30 -1164.451128 25.899402 BFGS: 259 07:10:31 -1165.500636 26.347904 BFGS: 260 07:10:32 -1166.575562 26.822564 BFGS: 261 07:10:32 -1167.680440 27.247693 BFGS: 262 07:10:33 -1168.795131 27.750772 BFGS: 263 07:10:34 -1169.876835 28.076817 BFGS: 264 07:10:35 -1170.885965 28.595633 BFGS: 265 07:10:36 -1171.825711 29.360912 BFGS: 266 07:10:37 -1172.717904 30.079605 BFGS: 267 07:10:38 -1173.587508 30.937160 BFGS: 268 07:10:39 -1174.450871 31.641827 BFGS: 269 07:10:40 -1175.318029 32.456163 BFGS: 270 07:10:41 -1176.196107 33.176073 BFGS: 271 07:10:42 -1177.079131 34.097074 BFGS: 272 07:10:42 -1178.069035 36.572496 BFGS: 273 07:10:44 -1179.052649 37.984041 BFGS: 274 07:10:44 -1180.129385 38.929741 BFGS: 275 07:10:46 -1181.361498 39.374632 BFGS: 276 07:10:47 -1182.784296 40.013603 BFGS: 277 07:10:48 -1184.504843 39.428567 BFGS: 278 07:10:49 -1186.556590 40.227796 BFGS: 279 07:10:51 -1188.323629 43.984953 BFGS: 280 07:10:52 -1190.749438 41.376061 BFGS: 281 07:10:53 -1192.877705 38.920727 BFGS: 282 07:10:54 -1194.711782 36.626478 BFGS: 283 07:10:56 -1197.575733 34.012861 BFGS: 284 07:10:57 -1200.266349 34.779619 BFGS: 285 07:10:59 -1202.831879 34.192229 BFGS: 286 07:11:00 -1205.322800 35.384157 BFGS: 287 07:11:01 -1207.719273 35.853015 BFGS: 288 07:11:02 -1210.126277 36.435593 BFGS: 289 07:11:03 -1212.470270 36.942594 BFGS: 290 07:11:03 -1214.713088 36.831241 BFGS: 291 07:11:04 -1216.834428 36.619392 BFGS: 292 07:11:05 -1218.727404 35.699664 BFGS: 293 07:11:06 -1220.549985 34.864406 BFGS: 294 07:11:07 -1222.241325 34.731004 BFGS: 295 07:11:07 -1223.937940 36.734714 BFGS: 296 07:11:08 -1225.628151 38.520840 BFGS: 297 07:11:09 -1227.335887 39.940333 BFGS: 298 07:11:10 -1229.070192 41.264045 BFGS: 299 07:11:10 -1230.797862 42.043231 BFGS: 300 07:11:11 -1232.567093 42.998639 BFGS: 301 07:11:12 -1234.295014 43.155273 BFGS: 302 07:11:13 -1236.069738 43.573551 BFGS: 303 07:11:14 -1237.805142 43.387568 BFGS: 304 07:11:15 -1239.571914 43.172776 BFGS: 305 07:11:15 -1241.320983 42.844639 BFGS: 306 07:11:16 -1243.088560 42.236604 BFGS: 307 07:11:17 -1244.850263 41.983748 BFGS: 308 07:11:17 -1246.618452 41.233171 BFGS: 309 07:11:18 -1248.385790 41.282497 BFGS: 310 07:11:19 -1250.145411 40.694570 BFGS: 311 07:11:20 -1251.902856 41.016741 BFGS: 312 07:11:20 -1253.647134 40.905440 BFGS: 313 07:11:21 -1255.388978 41.301609 BFGS: 314 07:11:22 -1257.124408 41.672449 BFGS: 315 07:11:23 -1258.854872 41.992046 BFGS: 316 07:11:23 -1260.587280 42.526738 BFGS: 317 07:11:24 -1262.314774 42.843734 BFGS: 318 07:11:25 -1264.045644 43.280599 BFGS: 319 07:11:26 -1265.770548 44.421683 BFGS: 320 07:11:27 -1267.496244 45.632873 BFGS: 321 07:11:27 -1269.213563 46.643219 BFGS: 322 07:11:28 -1270.931339 47.562536 BFGS: 323 07:11:29 -1272.639052 48.329793 BFGS: 324 07:11:30 -1274.349617 48.978275 BFGS: 325 07:11:30 -1276.048668 49.591944 BFGS: 326 07:11:31 -1277.752757 49.948931 BFGS: 327 07:11:32 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-1979.361114 19.805311 BFGS: 1132 07:23:38 -1981.215018 20.102014 BFGS: 1133 07:23:39 -1983.097660 20.443626 BFGS: 1134 07:23:39 -1984.948081 20.854789 BFGS: 1135 07:23:40 -1986.721481 21.230611 BFGS: 1136 07:23:41 -1988.488993 21.636376 BFGS: 1137 07:23:42 -1990.137157 22.063481 BFGS: 1138 07:23:43 -1991.696852 22.489855 BFGS: 1139 07:23:44 -1993.130234 22.895457 BFGS: 1140 07:23:45 -1994.466545 23.285090 BFGS: 1141 07:23:46 -1995.725795 23.652917 BFGS: 1142 07:23:47 -1996.926969 24.004814 BFGS: 1143 07:23:49 -1998.076368 24.336951 BFGS: 1144 07:23:50 -1999.195080 24.651854 BFGS: 1145 07:23:51 -2000.278890 24.951843 BFGS: 1146 07:23:52 -2001.346392 25.233326 BFGS: 1147 07:23:54 -2002.388767 25.504736 BFGS: 1148 07:23:55 -2003.427010 25.755609 BFGS: 1149 07:23:57 -2004.442819 26.006222 BFGS: 1150 07:23:58 -2005.461718 26.228596 BFGS: 1151 07:23:59 -2006.463758 26.460818 BFGS: 1152 07:24:00 -2007.471507 26.661795 BFGS: 1153 07:24:01 -2008.469289 26.870156 BFGS: 1154 07:24:02 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07:39:30 -2573.814890 11.289444 BFGS: 1965 07:39:32 -2574.176346 9.961713 BFGS: 1966 07:39:33 -2574.552707 9.134995 BFGS: 1967 07:39:34 -2574.944220 10.419889 BFGS: 1968 07:39:35 -2575.258382 11.182674 BFGS: 1969 07:39:36 -2575.683703 13.142597 BFGS: 1970 07:39:37 -2576.047624 13.890812 BFGS: 1971 07:39:39 -2576.528018 15.146101 BFGS: 1972 07:39:40 -2577.038304 15.997791 BFGS: 1973 07:39:41 -2577.646523 17.108073 BFGS: 1974 07:39:42 -2578.201703 17.523139 BFGS: 1975 07:39:43 -2578.892773 18.504259 BFGS: 1976 07:39:44 -2579.408327 18.278300 BFGS: 1977 07:39:45 -2580.174274 19.188984 BFGS: 1978 07:39:47 -2580.705926 18.763534 BFGS: 1979 07:39:48 -2581.409127 18.791548 BFGS: 1980 07:39:49 -2582.101033 18.595022 BFGS: 1981 07:39:51 -2582.734507 17.798207 BFGS: 1982 07:39:52 -2583.667437 17.497918 BFGS: 1983 07:39:53 -2584.448514 17.784783 BFGS: 1984 07:39:54 -2585.288916 14.031905 BFGS: 1985 07:39:56 -2585.845754 14.969749 BFGS: 1986 07:39:57 -2586.290840 15.539190 BFGS: 1987 07:39:58 -2586.666275 15.871395 BFGS: 1988 07:39:59 -2586.974888 16.476185 BFGS: 1989 07:40:01 -2587.290847 16.708633 BFGS: 1990 07:40:02 -2587.558402 17.118336 BFGS: 1991 07:40:03 -2587.831779 17.274866 BFGS: 1992 07:40:04 -2588.080116 17.530583 BFGS: 1993 07:40:05 -2588.329158 17.588170 BFGS: 1994 07:40:07 -2588.564283 17.769163 BFGS: 1995 07:40:08 -2588.796504 17.741726 BFGS: 1996 07:40:10 -2589.022875 17.853286 BFGS: 1997 07:40:11 -2589.241627 17.787963 BFGS: 1998 07:40:12 -2589.460143 17.818986 BFGS: 1999 07:40:14 -2589.667846 17.753561 BFGS: 2000 07:40:15 -2589.880771 17.673015 BFGS: 2001 07:40:16 -2590.082222 17.605081 BFGS: 2002 07:40:18 -2590.285449 17.462758 BFGS: 2003 07:40:19 -2590.487513 17.356751 BFGS: 2004 07:40:21 -2590.679928 17.228570 BFGS: 2005 07:40:23 -2590.880339 17.170911 BFGS: 2006 07:40:24 -2591.066202 17.021673 BFGS: 2007 07:40:25 -2591.265818 16.938024 BFGS: 2008 07:40:27 -2591.442335 16.761980 BFGS: 2009 07:40:28 -2591.637075 16.654556 BFGS: 2010 07:40:29 -2591.812450 16.461209 BFGS: 2011 07:40:32 -2591.999763 16.325831 BFGS: 2012 07:40:33 -2592.175028 16.119345 BFGS: 2013 07:40:35 -2592.355555 15.948195 BFGS: 2014 07:40:36 -2592.529131 15.734901 BFGS: 2015 07:40:37 -2592.704879 15.654120 BFGS: 2016 07:40:38 -2592.876637 15.657688 BFGS: 2017 07:40:40 -2593.048380 15.646648 BFGS: 2018 07:40:41 -2593.217837 15.641791 BFGS: 2019 07:40:42 -2593.387817 15.622316 BFGS: 2020 07:40:43 -2593.553595 15.612611 BFGS: 2021 07:40:44 -2593.719724 15.588964 BFGS: 2022 07:40:45 -2593.881708 15.575988 BFGS: 2023 07:40:46 -2594.044264 15.544918 BFGS: 2024 07:40:47 -2594.203158 15.526398 BFGS: 2025 07:40:48 -2594.363173 15.491851 BFGS: 2026 07:40:49 -2594.518572 15.472487 BFGS: 2027 07:40:50 -2594.676035 15.432327 BFGS: 2028 07:40:52 -2594.827617 15.406651 BFGS: 2029 07:40:53 -2594.982632 15.367922 BFGS: 2030 07:40:55 -2595.131622 15.337042 BFGS: 2031 07:40:56 -2595.283662 15.300328 BFGS: 2032 07:40:58 -2595.428792 15.269427 BFGS: 2033 07:40:59 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BFGS: 3878 08:22:52 -2967.137562 0.875771 BFGS: 3879 08:22:54 -2967.213395 0.892714 BFGS: 3880 08:22:55 -2967.272201 0.879833 BFGS: 3881 08:22:57 -2967.324275 0.879415 BFGS: 3882 08:22:59 -2967.366685 0.915827 BFGS: 3883 08:23:00 -2967.403378 0.931701 BFGS: 3884 08:23:01 -2967.433318 0.985823 BFGS: 3885 08:23:03 -2967.459159 1.012537 BFGS: 3886 08:23:04 -2967.479655 1.045002 BFGS: 3887 08:23:06 -2967.497186 1.038472 BFGS: 3888 08:23:07 -2967.510403 1.040161 BFGS: 3889 08:23:09 -2967.521587 0.980584 BFGS: 3890 08:23:10 -2967.531560 0.949353 BFGS: 3891 08:23:12 -2967.542670 0.825283 BFGS: 3892 08:23:13 -2967.564145 0.705526 BFGS: 3893 08:23:15 -2967.570493 0.693577 BFGS: 3894 08:23:16 -2967.576003 0.220975 BFGS: 3895 08:23:18 -2967.577137 0.163585 BFGS: 3896 08:23:19 -2967.577497 0.095893 BFGS: 3897 08:23:21 -2967.577662 0.060136 BFGS: 3898 08:23:22 -2967.577702 0.033632 BFGS: 3899 08:23:24 -2967.577717 0.017352 BFGS: 3900 08:23:26 -2967.577723 0.007294 BFGS: 3901 08:23:27 -2967.577724 0.004770 BFGS: 3902 08:23:29 -2967.577725 0.002268 BFGS: 3903 08:23:30 -2967.577725 0.001732 BFGS: 3904 08:23:32 -2967.577725 0.001666 BFGS: 3905 08:23:33 -2967.577725 0.001551 BFGS: 3906 08:23:36 -2967.577725 0.001735 BFGS: 3907 08:23:37 -2967.577725 0.001900 BFGS: 3908 08:23:39 -2967.577725 0.002184 BFGS: 3909 08:23:40 -2967.577725 0.002161 BFGS: 3910 08:23:42 -2967.577725 0.002183 BFGS: 3911 08:23:43 -2967.577725 0.002248 BFGS: 3912 08:23:45 -2967.577725 0.002287 BFGS: 3913 08:23:47 -2967.577725 0.002272 BFGS: 3914 08:23:48 -2967.577725 0.002287 BFGS: 3915 08:23:50 -2967.577725 0.002285 BFGS: 3916 08:23:52 -2967.577725 0.002310 BFGS: 3917 08:23:54 -2967.577725 0.002345 BFGS: 3918 08:23:56 -2967.577725 0.002424 BFGS: 3919 08:23:58 -2967.577725 0.002525 BFGS: 3920 08:24:00 -2967.577725 0.002648 BFGS: 3921 08:24:01 -2967.577726 0.002733 BFGS: 3922 08:24:03 -2967.577726 0.003107 BFGS: 3923 08:24:05 -2967.577726 0.003138 BFGS: 3924 08:24:06 -2967.577726 0.002035 BFGS: 3925 08:24:07 -2967.577726 0.001562 BFGS: 3926 08:24:09 -2967.577726 0.000911 BFGS: 3927 08:24:11 -2967.577726 0.000417 BFGS: 3928 08:24:12 -2967.577726 0.000146 BFGS: 3929 08:24:14 -2967.577726 0.000056 BFGS: 3930 08:24:15 -2967.577726 0.000022 BFGS: 3931 08:24:17 -2967.577726 0.000009 BFGS: 3932 08:24:19 -2967.577726 0.000003 BFGS: 3933 08:24:21 -2967.577726 0.000002 BFGS: 3934 08:24:23 -2967.577726 0.000001 BFGS: 3935 08:24:25 -2967.577726 0.000001 BFGS: 3936 08:24:26 -2967.577726 0.000001 BFGS: 3937 08:24:28 -2967.577726 0.000000 BFGS: 3938 08:24:29 -2967.577726 0.000000 BFGS: 3939 08:24:31 -2967.577726 0.000000 BFGS: 3940 08:24:32 -2967.577726 0.000000 BFGS: 3941 08:24:33 -2967.577726 0.000000 BFGS: 3942 08:24:35 -2967.577726 0.000000 BFGS: 3943 08:24:36 -2967.577726 0.000000 BFGS: 3944 08:24:38 -2967.577726 0.000000 BFGS: 3945 08:24:39 -2967.577726 0.000000 BFGS: 3946 08:24:40 -2967.577726 0.000000 BFGS: 3947 08:24:42 -2967.577726 0.000000 BFGS: 3948 08:24:43 -2967.577726 0.000000 BFGS: 3949 08:24:45 -2967.577726 0.000000 BFGS: 3950 08:24:46 -2967.577726 0.000000 Minimization converged after 3950 steps. Maximum force component: 9.196301700263184e-09 eV/Angstrom Maximum stress component: 3.9897103489914443e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.37955749 0.09820204 0.18730169] [0.62044251 0.59820204 0.31269831] [0.62044251 0.90179796 0.81269831] [0.37955749 0.40179796 0.68730169] [0.19810189 0.22762029 0.49803512] [0.80189811 0.72762029 0.00196488] [0.80189811 0.77237971 0.50196488] [0.19810189 0.27237971 0.99803512] [0.15588641 0.9276171 0.24829869] [0.84411359 0.4276171 0.25170131] [0.84411359 0.0723829 0.75170131] [0.15588641 0.5723829 0.74829869] [0.77700201 0.27153879 0.12464522] [0.22299799 0.77153879 0.37535478] [0.22299799 0.72846121 0.87535478] [0.77700201 0.22846121 0.62464522] [0.34793776 0.08340223 0.26613779] [0.65206224 0.58340223 0.23386221] [0.65206224 0.91659777 0.73386221] [0.34793776 0.41659777 0.76613779] [0.90736091 0.11483829 0.58581895] [0.09263909 0.61483829 0.91418105] [0.09263909 0.88516171 0.41418105] [0.90736091 0.38516171 0.08581895] [0.0451106 0.15809095 0.14150239] [0.9548894 0.65809095 0.35849761] [0.9548894 0.84190905 0.85849761] [0.0451106 0.34190905 0.64150239] [0.06058658 0.01265227 0.7945823 ] [0.93941342 0.51265227 0.7054177 ] [0.93941342 0.98734773 0.2054177 ] [0.06058658 0.48734773 0.2945823 ] [0.67046386 0.03385682 0.4977498 ] [0.32953614 0.53385682 0.0022502 ] [0.32953614 0.96614318 0.5022502 ] [0.67046386 0.46614318 0.9977498 ] [0.62568914 0.07488208 0.51888895] [0.37431086 0.57488208 0.98111105] [0.37431086 0.92511792 0.48111105] [0.62568914 0.42511792 0.01888895] [0.61039502 0.1242677 0.46138693] [0.38960498 0.6242677 0.03861307] [0.38960498 0.8757323 0.53861307] [0.61039502 0.3757323 0.96138693] [0.13681915 0.07119996 0.19534634] [0.86318085 0.57119996 0.30465366] [0.86318085 0.92880004 0.80465366] [0.13681915 0.42880004 0.69534634] [0.13994549 0.00716236 0.16152207] [0.86005451 0.50716236 0.33847793] [0.86005451 0.99283764 0.83847793] [0.13994549 0.49283764 0.66152207] [0.35059773 0.23780006 0.25462327] [0.64940227 0.73780006 0.24537673] [0.64940227 0.76219994 0.74537673] [0.35059773 0.26219994 0.75462327] [0.92695452 0.97136048 0.58058987] [0.07304548 0.47136048 0.91941013] [0.07304548 0.02863952 0.41941013] [0.92695452 0.52863952 0.08058987] [0.52415929 0.09008707 0.01038344] [0.47584071 0.59008707 0.48961656] [0.47584071 0.90991293 0.98961656] [0.52415929 0.40991293 0.51038344] [0.39385064 0.40153841 0.20706265] [0.60614936 0.90153841 0.29293735] [0.60614936 0.59846159 0.79293735] [0.39385064 0.09846159 0.70706265] [0.72588923 0.10312105 0.02367111] [0.27411077 0.60312105 0.47632889] [0.27411077 0.89687895 0.97632889] [0.72588923 0.39687895 0.52367111]] cellpar = Cell([[2.573811690018358, 1.0663968540095706e-16, -6.271508332790521], [-5.810715685799818e-17, 6.824893634820454, -2.157108662996206e-17], [-2.77052316227136, -1.438111144275464e-16, 11.045642075351346]]) forces = [[-3.78986644e-10 1.87597369e-09 -5.74219604e-10] [ 3.78986644e-10 1.87597369e-09 5.74219604e-10] [ 3.78986644e-10 -1.87597369e-09 5.74219604e-10] [-3.78986644e-10 -1.87597369e-09 -5.74219604e-10] [ 1.12625283e-10 -1.09602291e-09 -9.42907456e-10] [-1.12625283e-10 -1.09602291e-09 9.42907456e-10] [-1.12625283e-10 1.09602291e-09 9.42907456e-10] [ 1.12625283e-10 1.09602291e-09 -9.42907456e-10] [ 1.56109871e-09 1.11143572e-10 3.53858876e-10] [-1.56109871e-09 1.11143572e-10 -3.53858876e-10] [-1.56109871e-09 -1.11143572e-10 -3.53858876e-10] [ 1.56109871e-09 -1.11143572e-10 3.53858876e-10] [ 4.68909298e-09 4.60783942e-09 3.83674613e-09] [-4.68909298e-09 4.60783942e-09 -3.83674613e-09] [-4.68909298e-09 -4.60783942e-09 -3.83674613e-09] [ 4.68909298e-09 -4.60783942e-09 3.83674613e-09] [-1.19145533e-09 3.63689114e-09 -9.19630170e-09] [ 1.19145533e-09 3.63689114e-09 9.19630170e-09] [ 1.19145533e-09 -3.63689114e-09 9.19630170e-09] [-1.19145533e-09 -3.63689114e-09 -9.19630170e-09] [ 7.37831654e-09 -2.13901182e-09 -4.41653853e-09] [-7.37831654e-09 -2.13901182e-09 4.41653853e-09] [-7.37831654e-09 2.13901182e-09 4.41653853e-09] [ 7.37831654e-09 2.13901182e-09 -4.41653853e-09] [-2.38084411e-09 2.66573598e-09 5.37223013e-10] [ 2.38084411e-09 2.66573598e-09 -5.37223013e-10] [ 2.38084411e-09 -2.66573598e-09 -5.37223013e-10] [-2.38084411e-09 -2.66573598e-09 5.37223013e-10] [-8.46154233e-10 -1.28949470e-09 -1.26894097e-09] [ 8.46154233e-10 -1.28949470e-09 1.26894097e-09] [ 8.46154233e-10 1.28949470e-09 1.26894097e-09] [-8.46154233e-10 1.28949470e-09 -1.26894097e-09] [-4.62749864e-10 -8.05785874e-10 -4.74682635e-11] [ 4.62749864e-10 -8.05785874e-10 4.74682635e-11] [ 4.62749864e-10 8.05785874e-10 4.74682635e-11] [-4.62749864e-10 8.05785874e-10 -4.74682635e-11] [-4.33912564e-09 -1.73802288e-09 -1.31677859e-09] [ 4.33912564e-09 -1.73802288e-09 1.31677859e-09] [ 4.33912564e-09 1.73802288e-09 1.31677859e-09] [-4.33912564e-09 1.73802288e-09 -1.31677859e-09] [-3.02624749e-09 1.23068682e-09 2.79649775e-09] [ 3.02624749e-09 1.23068682e-09 -2.79649775e-09] [ 3.02624749e-09 -1.23068682e-09 -2.79649775e-09] [-3.02624749e-09 -1.23068682e-09 2.79649775e-09] [ 2.23742800e-09 4.83104429e-10 7.77245639e-09] [-2.23742800e-09 4.83104429e-10 -7.77245639e-09] [-2.23742800e-09 -4.83104429e-10 -7.77245639e-09] [ 2.23742800e-09 -4.83104429e-10 7.77245639e-09] [ 1.37145795e-09 5.29781757e-10 -8.51853498e-10] [-1.37145795e-09 5.29781757e-10 8.51853498e-10] [-1.37145795e-09 -5.29781757e-10 8.51853498e-10] [ 1.37145795e-09 -5.29781757e-10 -8.51853498e-10] [-3.67392947e-09 -3.50155098e-09 -1.56607058e-09] [ 3.67392947e-09 -3.50155098e-09 1.56607058e-09] [ 3.67392947e-09 3.50155098e-09 1.56607058e-09] [-3.67392947e-09 3.50155098e-09 -1.56607058e-09] [-1.11983416e-09 7.54668068e-10 1.79258519e-09] [ 1.11983416e-09 7.54668068e-10 -1.79258519e-09] [ 1.11983416e-09 -7.54668068e-10 -1.79258519e-09] [-1.11983416e-09 -7.54668068e-10 1.79258519e-09] [ 8.40158319e-10 1.11484323e-09 5.91384037e-10] [-8.40158319e-10 1.11484323e-09 -5.91384037e-10] [-8.40158319e-10 -1.11484323e-09 -5.91384037e-10] [ 8.40158319e-10 -1.11484323e-09 5.91384037e-10] [ 8.17342450e-10 3.87918316e-10 1.60927362e-09] [-8.17342450e-10 3.87918316e-10 -1.60927362e-09] [-8.17342450e-10 -3.87918316e-10 -1.60927362e-09] [ 8.17342450e-10 -3.87918316e-10 1.60927362e-09] [-1.47123678e-09 -2.13864869e-09 -1.76312868e-09] [ 1.47123678e-09 -2.13864869e-09 1.76312868e-09] [ 1.47123678e-09 2.13864869e-09 1.76312868e-09] [-1.47123678e-09 2.13864869e-09 -1.76312868e-09]] stress = [-2.15414333e-10 3.29452526e-10 -3.98971035e-10 5.66515653e-27 1.00883747e-10 -3.03306674e-26] energy per atom = -41.216357309106336 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0