element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B9C3D3_oP68_33_2a_9a_3a_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', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.0628', '0.41522314', '0.56471684', '0.33164218', '0.42195396', '0.93935049', '0.40476398', '0.079945303', '0.80771984', '0.36006333', '0.52201424', '0.83429616', '0.33313145', '0.52368505', '0.05504208', '0.25912222', '0.36247444', '0.91360926', '0.43713273', '0.19118481', '0.71282606', '0.45132068', '0.93438908', '0.83479565', '0.33459197', '0.020359202', '0.76695468', '0.35589333', '0.16751825', '0.20471393', '0.29159219', '0.020852277', '0.063978613', '0.46240139', '0.27037641', '0.99999076', '0.10314774', '0.0054504892', '0.91805885', '0.39330068', '0.21597147', '0.96528373', '0.35979261', '0.066532438', '0.098682496', '0.086356083', '0.16789761', '0.020997443', '0.040244383', '0.94319664', '0.8141409', '0.1836891', '0.9057916', '0.92015908'] 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', 'H', 'N', 'N', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0.33164218 0.42195396 0.93935049] [0.40476398 0.0799453 0.80771984] [0.36006333 0.52201424 0.83429616] [0.33313145 0.52368505 0.05504208] [0.25912222 0.36247444 0.91360926] [0.43713273 0.19118481 0.71282606] [0.45132068 0.93438908 0.83479565] [0.33459197 0.0203592 0.76695468] [0.35589333 0.16751825 0.20471393] [0.29159219 0.02085228 0.06397861] [0.46240139 0.27037641 0.99999076] [0.10314774 0.00545049 0.91805885] [0.39330068 0.21597147 0.96528373] [0.35979261 0.06653244 0.0986825 ] [0.08635608 0.16789761 0.02099744] [0.04024438 0.94319664 0.8141409 ] [0.1836891 0.9057916 0.92015908]] spacegroup = 33 cell = [[14.0628, 0, 0], [0, 5.8392, 0], [0, 0, 7.9415]] ========================================= Step Time Energy fmax BFGS: 0 11:26:36 -398.416388 66.9892 BFGS: 1 11:26:38 -420.707930 25.1687 BFGS: 2 11:26:39 -418.070943 76.7317 BFGS: 3 11:26:39 -424.560268 34.0010 BFGS: 4 11:26:40 -421.401778 45.2698 BFGS: 5 11:26:41 -428.563480 19.9498 BFGS: 6 11:26:44 -427.867847 17.4724 BFGS: 7 11:26:48 -428.038833 17.0499 BFGS: 8 11:26:51 -428.029724 50.1943 BFGS: 9 11:26:55 -424.724238 31.6684 BFGS: 10 11:26:59 -424.923652 48.8949 BFGS: 11 11:27:03 -430.290957 16.9679 BFGS: 12 11:27:05 -433.227684 21.2161 BFGS: 13 11:27:09 -433.123152 46.9536 BFGS: 14 11:27:13 -438.977814 27.5560 BFGS: 15 11:27:17 -445.192738 23.9876 BFGS: 16 11:27:23 -451.288541 23.9290 BFGS: 17 11:27:28 -456.866742 30.7490 BFGS: 18 11:27:30 -466.612892 27.5707 BFGS: 19 11:27:32 -466.570727 49.1942 BFGS: 20 11:27:35 -476.426756 16.3884 BFGS: 21 11:27:39 -483.000600 18.7600 BFGS: 22 11:27:41 -489.883428 24.3556 BFGS: 23 11:27:45 -496.419398 29.4998 BFGS: 24 11:27:51 -502.812447 35.4056 BFGS: 25 11:27:54 -508.942055 35.5898 BFGS: 26 11:28:00 -514.779481 36.9323 BFGS: 27 11:28:01 -520.164356 36.3336 BFGS: 28 11:28:03 -525.434096 32.7870 BFGS: 29 11:28:05 -530.554841 26.5268 BFGS: 30 11:28:07 -535.875855 23.8679 BFGS: 31 11:28:11 -541.574800 21.3654 BFGS: 32 11:28:17 -546.984931 19.5626 BFGS: 33 11:28:19 -551.310430 21.4838 BFGS: 34 11:28:24 -555.133733 23.4503 BFGS: 35 11:28:25 -559.064977 26.3168 BFGS: 36 11:28:26 -563.025709 30.8289 BFGS: 37 11:28:28 -566.856205 36.8542 BFGS: 38 11:28:31 -570.509909 43.7845 BFGS: 39 11:28:34 -574.752575 49.0309 BFGS: 40 11:28:36 -578.935063 51.5068 BFGS: 41 11:28:38 -583.150885 54.2625 BFGS: 42 11:28:41 -587.639805 55.8207 BFGS: 43 11:28:45 -591.891508 59.8444 BFGS: 44 11:28:48 -595.674102 62.9865 BFGS: 45 11:28:52 -598.718074 68.5107 BFGS: 46 11:28:56 -605.495003 55.1415 BFGS: 47 11:29:00 -612.852391 54.6915 BFGS: 48 11:29:03 -619.831441 58.2843 BFGS: 49 11:29:08 -630.024046 56.1010 BFGS: 50 11:29:12 -645.932148 49.7960 BFGS: 51 11:29:14 -664.725075 44.6638 BFGS: 52 11:29:17 -682.798250 47.0664 BFGS: 53 11:29:20 -699.821266 59.0051 BFGS: 54 11:29:23 -715.164357 73.6205 BFGS: 55 11:29:25 -728.797315 89.8264 BFGS: 56 11:29:30 -741.034869 108.6743 BFGS: 57 11:29:32 -751.951121 121.6936 BFGS: 58 11:29:34 -760.938593 132.0752 BFGS: 59 11:29:37 -771.873086 143.2406 BFGS: 60 11:29:41 -782.366552 147.7545 BFGS: 61 11:29:45 -795.089392 153.9284 BFGS: 62 11:29:49 -807.027968 154.7843 BFGS: 63 11:29:54 -818.969897 149.8532 BFGS: 64 11:29:58 -833.430511 135.4412 BFGS: 65 11:30:00 -849.164000 123.8236 BFGS: 66 11:30:04 -865.006124 111.0084 BFGS: 67 11:30:06 -877.289861 99.4155 BFGS: 68 11:30:07 -891.819735 77.7355 BFGS: 69 11:30:10 -904.102189 70.2936 BFGS: 70 11:30:15 -914.805830 69.6370 BFGS: 71 11:30:19 -925.974320 61.9723 BFGS: 72 11:30:20 -937.192293 64.9976 BFGS: 73 11:30:22 -946.552772 46.2081 BFGS: 74 11:30:24 -955.096930 45.1901 BFGS: 75 11:30:26 -963.648852 47.1729 BFGS: 76 11:30:29 -972.689910 47.6731 BFGS: 77 11:30:30 -983.016938 47.0677 BFGS: 78 11:30:32 -992.955273 43.8978 BFGS: 79 11:30:34 -1002.339867 40.6318 BFGS: 80 11:30:35 -1009.797220 38.2704 BFGS: 81 11:30:39 -1017.002991 36.5527 BFGS: 82 11:30:42 -1023.368607 34.9389 BFGS: 83 11:30:44 -1029.437416 32.8940 BFGS: 84 11:30:46 -1034.590512 31.2037 BFGS: 85 11:30:49 -1039.393099 29.1311 BFGS: 86 11:30:53 -1043.347679 27.2982 BFGS: 87 11:30:54 -1047.107353 23.9708 BFGS: 88 11:30:56 -1050.904379 22.9074 BFGS: 89 11:30:57 -1054.397007 22.9179 BFGS: 90 11:30:58 -1058.104444 22.6549 BFGS: 91 11:30:58 -1061.850462 22.3000 BFGS: 92 11:31:00 -1065.582841 21.3725 BFGS: 93 11:31:03 -1069.415513 19.5642 BFGS: 94 11:31:05 -1073.375991 18.1986 BFGS: 95 11:31:08 -1077.244270 17.7298 BFGS: 96 11:31:11 -1080.947895 16.3510 BFGS: 97 11:31:14 -1083.923661 16.8188 BFGS: 98 11:31:15 -1086.420344 15.7651 BFGS: 99 11:31:18 -1088.469344 16.2868 BFGS: 100 11:31:20 -1090.181956 15.5408 BFGS: 101 11:31:23 -1091.652626 15.2612 BFGS: 102 11:31:25 -1092.929612 15.4397 BFGS: 103 11:31:26 -1094.033505 14.9777 BFGS: 104 11:31:28 -1095.037382 14.7123 BFGS: 105 11:31:31 -1095.941464 14.4367 BFGS: 106 11:31:33 -1096.798537 13.6860 BFGS: 107 11:31:35 -1097.605739 13.4557 BFGS: 108 11:31:36 -1098.377553 12.4769 BFGS: 109 11:31:38 -1099.135709 11.9444 BFGS: 110 11:31:40 -1099.864103 11.1711 BFGS: 111 11:31:42 -1100.600646 10.5763 BFGS: 112 11:31:45 -1101.337589 10.8888 BFGS: 113 11:31:47 -1102.086643 10.9658 BFGS: 114 11:31:49 -1102.852957 11.4358 BFGS: 115 11:31:51 -1103.634857 11.5257 BFGS: 116 11:31:52 -1104.466305 12.3742 BFGS: 117 11:31:56 -1105.283860 12.9409 BFGS: 118 11:31:59 -1106.096689 13.7304 BFGS: 119 11:32:02 -1106.894957 14.4985 BFGS: 120 11:32:03 -1107.633864 15.1531 BFGS: 121 11:32:07 -1108.344721 15.7743 BFGS: 122 11:32:10 -1109.005554 16.1894 BFGS: 123 11:32:11 -1109.658053 16.6270 BFGS: 124 11:32:14 -1110.294726 16.9417 BFGS: 125 11:32:16 -1110.923942 17.3054 BFGS: 126 11:32:17 -1111.555384 17.5567 BFGS: 127 11:32:18 -1112.189946 17.9002 BFGS: 128 11:32:20 -1112.821632 18.1619 BFGS: 129 11:32:21 -1113.464524 18.4527 BFGS: 130 11:32:22 -1114.112099 18.7162 BFGS: 131 11:32:23 -1114.772653 18.9810 BFGS: 132 11:32:26 -1115.438714 19.2314 BFGS: 133 11:32:28 -1116.124789 19.4772 BFGS: 134 11:32:32 -1116.821543 19.7019 BFGS: 135 11:32:35 -1117.535582 19.9468 BFGS: 136 11:32:37 -1118.268765 20.1576 BFGS: 137 11:32:38 -1119.024969 20.4103 BFGS: 138 11:32:40 -1119.828796 20.7235 BFGS: 139 11:32:40 -1120.680850 21.1896 BFGS: 140 11:32:41 -1121.558124 21.4041 BFGS: 141 11:32:42 -1122.477403 21.6802 BFGS: 142 11:32:42 -1123.407449 21.7812 BFGS: 143 11:32:44 -1124.326483 21.8122 BFGS: 144 11:32:45 -1125.215655 21.6959 BFGS: 145 11:32:45 -1126.074522 21.5115 BFGS: 146 11:32:46 -1126.900339 21.6696 BFGS: 147 11:32:49 -1127.707281 21.8741 BFGS: 148 11:32:51 -1128.491387 22.1481 BFGS: 149 11:32:54 -1129.262306 22.2108 BFGS: 150 11:32:55 -1130.015910 22.3299 BFGS: 151 11:32:58 -1130.758370 22.2061 BFGS: 152 11:32:59 -1131.483722 22.1475 BFGS: 153 11:33:02 -1132.196306 21.8022 BFGS: 154 11:33:04 -1132.889377 21.5598 BFGS: 155 11:33:06 -1133.569266 20.9813 BFGS: 156 11:33:07 -1134.230327 20.5962 BFGS: 157 11:33:10 -1134.880621 19.7958 BFGS: 158 11:33:13 -1135.511522 19.3356 BFGS: 159 11:33:15 -1136.137893 18.3784 BFGS: 160 11:33:17 -1136.750183 17.8609 BFGS: 161 11:33:19 -1137.366133 17.2598 BFGS: 162 11:33:20 -1137.976479 17.1090 BFGS: 163 11:33:21 -1138.596969 16.9201 BFGS: 164 11:33:22 -1139.224917 16.7397 BFGS: 165 11:33:22 -1139.870835 16.4980 BFGS: 166 11:33:24 -1140.533637 16.2745 BFGS: 167 11:33:25 -1141.205066 16.0235 BFGS: 168 11:33:26 -1141.878922 16.2522 BFGS: 169 11:33:28 -1142.540897 16.8162 BFGS: 170 11:33:30 -1143.172001 17.1729 BFGS: 171 11:33:34 -1143.766256 17.1349 BFGS: 172 11:33:36 -1144.339020 16.8033 BFGS: 173 11:33:38 -1144.907515 16.1428 BFGS: 174 11:33:39 -1145.491416 15.5823 BFGS: 175 11:33:41 -1146.096074 14.9379 BFGS: 176 11:33:44 -1146.726359 14.6025 BFGS: 177 11:33:46 -1147.360578 14.1396 BFGS: 178 11:33:48 -1148.019131 13.9060 BFGS: 179 11:33:50 -1148.669073 13.6240 BFGS: 180 11:33:52 -1149.335965 13.4004 BFGS: 181 11:33:55 -1149.994054 13.2114 BFGS: 182 11:33:56 -1150.659552 13.1200 BFGS: 183 11:33:57 -1151.317219 13.5913 BFGS: 184 11:33:59 -1151.975023 14.1055 BFGS: 185 11:33:59 -1152.625098 14.5847 BFGS: 186 11:34:00 -1153.270955 15.0854 BFGS: 187 11:34:02 -1153.908500 15.5734 BFGS: 188 11:34:04 -1154.541147 16.0614 BFGS: 189 11:34:05 -1155.165016 16.5626 BFGS: 190 11:34:07 -1155.784667 17.0475 BFGS: 191 11:34:09 -1156.397011 17.5451 BFGS: 192 11:34:11 -1157.006017 18.0382 BFGS: 193 11:34:13 -1157.612368 18.5392 BFGS: 194 11:34:14 -1158.217256 19.0349 BFGS: 195 11:34:15 -1158.821845 19.5376 BFGS: 196 11:34:16 -1159.426651 20.0389 BFGS: 197 11:34:17 -1160.031943 20.5399 BFGS: 198 11:34:20 -1160.638284 21.0554 BFGS: 199 11:34:20 -1161.248702 21.5554 BFGS: 200 11:34:22 -1161.861358 22.0816 BFGS: 201 11:34:24 -1162.479622 22.5838 BFGS: 202 11:34:25 -1163.100976 23.1200 BFGS: 203 11:34:27 -1163.728346 23.6249 BFGS: 204 11:34:28 -1164.359180 24.1691 BFGS: 205 11:34:29 -1164.994529 24.6770 BFGS: 206 11:34:31 -1165.632937 25.2246 BFGS: 207 11:34:33 -1166.276058 25.7278 BFGS: 208 11:34:36 -1166.921297 26.2754 BFGS: 209 11:34:37 -1167.568209 26.7739 BFGS: 210 11:34:38 -1168.214900 27.3083 BFGS: 211 11:34:39 -1168.861973 27.7974 BFGS: 212 11:34:40 -1169.505772 28.3108 BFGS: 213 11:34:41 -1170.150006 28.7833 BFGS: 214 11:34:43 -1170.788476 29.2763 BFGS: 215 11:34:45 -1171.428952 29.7194 BFGS: 216 11:34:47 -1172.060859 30.1985 BFGS: 217 11:34:49 -1172.694817 30.5980 BFGS: 218 11:34:52 -1173.318447 31.0439 BFGS: 219 11:34:54 -1173.946787 31.4033 BFGS: 220 11:34:55 -1174.563775 31.8156 BFGS: 221 11:34:57 -1175.184147 32.2388 BFGS: 222 11:34:59 -1175.795082 32.6995 BFGS: 223 11:35:01 -1176.405722 33.0738 BFGS: 224 11:35:04 -1177.011368 33.5223 BFGS: 225 11:35:06 -1177.613444 33.8542 BFGS: 226 11:35:09 -1178.214503 34.2790 BFGS: 227 11:35:12 -1178.807417 34.5657 BFGS: 228 11:35:14 -1179.402539 34.9577 BFGS: 229 11:35:17 -1179.985127 35.2148 BFGS: 230 11:35:18 -1180.572752 35.5452 BFGS: 231 11:35:20 -1181.146574 35.7795 BFGS: 232 11:35:22 -1181.725099 36.0406 BFGS: 233 11:35:23 -1182.290724 36.2482 BFGS: 234 11:35:24 -1182.859060 36.4373 BFGS: 235 11:35:24 -1183.417473 36.6064 BFGS: 236 11:35:26 -1183.975909 36.7196 BFGS: 237 11:35:27 -1184.528509 36.8383 BFGS: 238 11:35:28 -1185.078017 36.8645 BFGS: 239 11:35:30 -1185.626902 36.9187 BFGS: 240 11:35:32 -1186.167363 36.8500 BFGS: 241 11:35:34 -1186.715428 36.8424 BFGS: 242 11:35:35 -1187.247855 36.6381 BFGS: 243 11:35:36 -1187.797935 36.5660 BFGS: 244 11:35:38 -1188.324297 36.2339 BFGS: 245 11:35:39 -1188.872693 36.0540 BFGS: 246 11:35:40 -1189.399116 35.6126 BFGS: 247 11:35:42 -1189.945063 35.2944 BFGS: 248 11:35:44 -1190.472828 34.7420 BFGS: 249 11:35:45 -1191.014991 34.2849 BFGS: 250 11:35:48 -1191.547000 33.6563 BFGS: 251 11:35:50 -1192.084239 33.0446 BFGS: 252 11:35:51 -1192.621733 32.3527 BFGS: 253 11:35:53 -1193.160618 31.6303 BFGS: 254 11:35:54 -1193.702122 30.8644 BFGS: 255 11:35:56 -1194.243109 30.0713 BFGS: 256 11:35:57 -1194.787325 29.2540 BFGS: 257 11:35:58 -1195.329963 28.4059 BFGS: 258 11:35:59 -1195.875348 27.5572 BFGS: 259 11:36:03 -1196.417188 26.6705 BFGS: 260 11:36:05 -1196.961232 25.8173 BFGS: 261 11:36:06 -1197.500397 24.9016 BFGS: 262 11:36:08 -1198.040866 24.0592 BFGS: 263 11:36:10 -1198.575593 23.1375 BFGS: 264 11:36:12 -1199.109651 22.3096 BFGS: 265 11:36:13 -1199.640425 21.9226 BFGS: 266 11:36:14 -1200.167818 21.5539 BFGS: 267 11:36:15 -1200.695710 21.1812 BFGS: 268 11:36:16 -1201.220156 20.7904 BFGS: 269 11:36:19 -1201.751270 20.3960 BFGS: 270 11:36:21 -1202.278542 19.9902 BFGS: 271 11:36:24 -1202.811642 19.5762 BFGS: 272 11:36:26 -1203.338624 19.1622 BFGS: 273 11:36:27 -1203.871886 18.7357 BFGS: 274 11:36:29 -1204.399260 18.3170 BFGS: 275 11:36:31 -1204.928620 17.8874 BFGS: 276 11:36:33 -1205.452282 17.4691 BFGS: 277 11:36:35 -1205.972766 17.2318 BFGS: 278 11:36:35 -1206.486680 17.3345 BFGS: 279 11:36:36 -1206.994026 17.4654 BFGS: 280 11:36:37 -1207.493959 17.5983 BFGS: 281 11:36:39 -1207.986476 17.7511 BFGS: 282 11:36:41 -1208.473089 17.8983 BFGS: 283 11:36:43 -1208.953424 18.0732 BFGS: 284 11:36:45 -1209.429706 18.2344 BFGS: 285 11:36:47 -1209.903651 18.5880 BFGS: 286 11:36:48 -1210.378725 19.1762 BFGS: 287 11:36:49 -1210.852307 19.7738 BFGS: 288 11:36:51 -1211.327778 20.3639 BFGS: 289 11:36:53 -1211.801776 21.0037 BFGS: 290 11:36:55 -1212.276433 21.5867 BFGS: 291 11:36:56 -1212.748456 22.2529 BFGS: 292 11:36:57 -1213.221974 22.8311 BFGS: 293 11:36:58 -1213.693984 23.5115 BFGS: 294 11:36:59 -1214.166647 24.1013 BFGS: 295 11:37:01 -1214.638020 24.7778 BFGS: 296 11:37:02 -1215.109943 25.3764 BFGS: 297 11:37:03 -1215.580894 26.0394 BFGS: 298 11:37:05 -1216.053148 26.6515 BFGS: 299 11:37:06 -1216.526524 27.2973 BFGS: 300 11:37:07 -1217.002299 27.9256 BFGS: 301 11:37:07 -1217.480986 28.5419 BFGS: 302 11:37:08 -1217.963100 29.1972 BFGS: 303 11:37:09 -1218.449949 29.7963 BFGS: 304 11:37:09 -1218.941163 30.4656 BFGS: 305 11:37:10 -1219.438545 31.0564 BFGS: 306 11:37:11 -1219.941206 31.7274 BFGS: 307 11:37:12 -1220.450869 32.3224 BFGS: 308 11:37:12 -1220.966548 32.9846 BFGS: 309 11:37:13 -1221.489033 33.5791 BFGS: 310 11:37:13 -1222.016728 34.2320 BFGS: 311 11:37:13 -1222.547823 34.8305 BFGS: 312 11:37:14 -1223.082966 35.4650 BFGS: 313 11:37:15 -1223.622626 36.0501 BFGS: 314 11:37:15 -1224.161588 36.6639 BFGS: 315 11:37:16 -1224.700909 37.2214 BFGS: 316 11:37:16 -1225.239359 37.7944 BFGS: 317 11:37:17 -1225.776521 38.3253 BFGS: 318 11:37:17 -1226.308936 38.8544 BFGS: 319 11:37:18 -1226.835159 39.3213 BFGS: 320 11:37:19 -1227.355757 39.8147 BFGS: 321 11:37:20 -1227.872717 40.2378 BFGS: 322 11:37:20 -1228.383931 40.6701 BFGS: 323 11:37:21 -1228.891140 41.0303 BFGS: 324 11:37:21 -1229.397773 41.4032 BFGS: 325 11:37:22 -1229.902122 41.7121 BFGS: 326 11:37:22 -1230.406384 42.0070 BFGS: 327 11:37:23 -1230.906388 42.2436 BFGS: 328 11:37:25 -1231.405775 42.4573 BFGS: 329 11:37:25 -1231.897832 42.6274 BFGS: 330 11:37:26 -1232.389632 42.7673 BFGS: 331 11:37:27 -1232.875647 42.8864 BFGS: 332 11:37:29 -1233.361323 42.9533 BFGS: 333 11:37:31 -1233.840797 43.0434 BFGS: 334 11:37:34 -1234.319507 43.0410 BFGS: 335 11:37:37 -1234.792208 43.1209 BFGS: 336 11:37:38 -1235.264032 43.0510 BFGS: 337 11:37:40 -1235.728650 43.1447 BFGS: 338 11:37:42 -1236.192971 43.0153 BFGS: 339 11:37:44 -1236.651195 43.0990 BFGS: 340 11:37:45 -1237.107302 42.9873 BFGS: 341 11:37:46 -1237.557912 42.9933 BFGS: 342 11:37:47 -1238.005831 42.9357 BFGS: 343 11:37:48 -1238.450472 42.8886 BFGS: 344 11:37:50 -1238.892052 42.8586 BFGS: 345 11:37:52 -1239.330775 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-3027.827329 0.5539 BFGS: 9786 13:19:26 -3027.827329 0.5539 BFGS: 9787 13:19:26 -3027.827329 0.5539 BFGS: 9788 13:19:26 -3027.827329 0.5539 BFGS: 9789 13:19:27 -3027.827329 0.5539 BFGS: 9790 13:19:27 -3027.827329 0.5539 BFGS: 9791 13:19:27 -3027.827329 0.5539 BFGS: 9792 13:19:28 -3027.827329 0.5539 BFGS: 9793 13:19:28 -3027.827329 0.5539 BFGS: 9794 13:19:28 -3027.827329 0.5539 BFGS: 9795 13:19:28 -3027.827329 0.5539 BFGS: 9796 13:19:29 -3027.827329 0.5539 BFGS: 9797 13:19:29 -3027.827329 0.5539 BFGS: 9798 13:19:29 -3027.827329 0.5539 BFGS: 9799 13:19:29 -3027.827329 0.5539 BFGS: 9800 13:19:30 -3027.827329 0.5539 BFGS: 9801 13:19:30 -3027.827329 0.5539 BFGS: 9802 13:19:30 -3027.827329 0.5539 BFGS: 9803 13:19:30 -3027.827329 0.5539 BFGS: 9804 13:19:31 -3027.827329 0.5539 BFGS: 9805 13:19:31 -3027.827329 0.5539 BFGS: 9806 13:19:31 -3027.827329 0.5539 BFGS: 9807 13:19:32 -3027.827329 0.5539 BFGS: 9808 13:19:32 -3027.827329 0.5539 BFGS: 9809 13:19:32 -3027.827329 0.5539 BFGS: 9810 13:19:32 -3027.827329 0.5539 BFGS: 9811 13:19:33 -3027.827329 0.5539 BFGS: 9812 13:19:33 -3027.827329 0.5539 BFGS: 9813 13:19:33 -3027.827329 0.5539 BFGS: 9814 13:19:33 -3027.827329 0.5539 BFGS: 9815 13:19:34 -3027.827329 0.5539 BFGS: 9816 13:19:34 -3027.827329 0.5539 BFGS: 9817 13:19:34 -3027.827329 0.5539 BFGS: 9818 13:19:34 -3027.827329 0.5539 BFGS: 9819 13:19:35 -3027.827329 0.5539 BFGS: 9820 13:19:35 -3027.827329 0.5539 BFGS: 9821 13:19:35 -3027.827329 0.5539 BFGS: 9822 13:19:35 -3027.827329 0.5539 BFGS: 9823 13:19:36 -3027.827329 0.5539 BFGS: 9824 13:19:36 -3027.827329 0.5539 BFGS: 9825 13:19:36 -3027.827329 0.5539 BFGS: 9826 13:19:36 -3027.827329 0.5539 BFGS: 9827 13:19:37 -3027.827329 0.5539 BFGS: 9828 13:19:37 -3027.827329 0.5539 BFGS: 9829 13:19:37 -3027.827329 0.5539 BFGS: 9830 13:19:37 -3027.827329 0.5539 BFGS: 9831 13:19:38 -3027.827329 0.5539 BFGS: 9832 13:19:38 -3027.827329 0.5539 BFGS: 9833 13:19:38 -3027.827329 0.5539 BFGS: 9834 13:19:39 -3027.827329 0.5539 BFGS: 9835 13:19:39 -3027.827329 0.5539 BFGS: 9836 13:19:39 -3027.827329 0.5539 BFGS: 9837 13:19:39 -3027.827329 0.5539 BFGS: 9838 13:19:40 -3027.827329 0.5539 BFGS: 9839 13:19:40 -3027.827329 0.5539 BFGS: 9840 13:19:40 -3027.827329 0.5539 BFGS: 9841 13:19:40 -3027.827329 0.5539 BFGS: 9842 13:19:41 -3027.827329 0.5539 BFGS: 9843 13:19:41 -3027.827329 0.5539 BFGS: 9844 13:19:41 -3027.827329 0.5539 BFGS: 9845 13:19:41 -3027.827329 0.5539 BFGS: 9846 13:19:42 -3027.827329 0.5539 BFGS: 9847 13:19:42 -3027.827329 0.5539 BFGS: 9848 13:19:42 -3027.827329 0.5539 BFGS: 9849 13:19:42 -3027.827329 0.5539 BFGS: 9850 13:19:43 -3027.827329 0.5539 BFGS: 9851 13:19:43 -3027.827329 0.5539 BFGS: 9852 13:19:43 -3027.827329 0.5539 BFGS: 9853 13:19:43 -3027.827329 0.5539 BFGS: 9854 13:19:44 -3027.827329 0.5539 BFGS: 9855 13:19:44 -3027.827329 0.5539 BFGS: 9856 13:19:44 -3027.827329 0.5539 BFGS: 9857 13:19:45 -3027.827329 0.5539 BFGS: 9858 13:19:45 -3027.827329 0.5539 BFGS: 9859 13:19:45 -3027.827329 0.5539 BFGS: 9860 13:19:45 -3027.827329 0.5539 BFGS: 9861 13:19:46 -3027.827329 0.5539 BFGS: 9862 13:19:46 -3027.827329 0.5539 BFGS: 9863 13:19:46 -3027.827329 0.5539 BFGS: 9864 13:19:46 -3027.827329 0.5539 BFGS: 9865 13:19:47 -3027.827329 0.5539 BFGS: 9866 13:19:47 -3027.827329 0.5539 BFGS: 9867 13:19:47 -3027.827329 0.5539 BFGS: 9868 13:19:48 -3027.827329 0.5539 BFGS: 9869 13:19:48 -3027.827329 0.5539 BFGS: 9870 13:19:48 -3027.827329 0.5539 BFGS: 9871 13:19:48 -3027.827329 0.5539 BFGS: 9872 13:19:49 -3027.827329 0.5539 BFGS: 9873 13:19:49 -3027.827329 0.5539 BFGS: 9874 13:19:49 -3027.827329 0.5539 BFGS: 9875 13:19:49 -3027.827329 0.5539 BFGS: 9876 13:19:50 -3027.827329 0.5539 BFGS: 9877 13:19:50 -3027.827329 0.5539 BFGS: 9878 13:19:50 -3027.827329 0.5539 BFGS: 9879 13:19:51 -3027.827329 0.5539 BFGS: 9880 13:19:51 -3027.827329 0.5539 BFGS: 9881 13:19:51 -3027.827329 0.5539 BFGS: 9882 13:19:51 -3027.827329 0.5539 BFGS: 9883 13:19:52 -3027.827329 0.5539 BFGS: 9884 13:19:52 -3027.827329 0.5539 BFGS: 9885 13:19:52 -3027.827329 0.5539 BFGS: 9886 13:19:52 -3027.827329 0.5539 BFGS: 9887 13:19:53 -3027.827329 0.5539 BFGS: 9888 13:19:53 -3027.827329 0.5539 BFGS: 9889 13:19:53 -3027.827329 0.5539 BFGS: 9890 13:19:53 -3027.827329 0.5539 BFGS: 9891 13:19:54 -3027.827329 0.5539 BFGS: 9892 13:19:54 -3027.827329 0.5539 BFGS: 9893 13:19:54 -3027.827329 0.5539 BFGS: 9894 13:19:55 -3027.827329 0.5539 BFGS: 9895 13:19:55 -3027.827329 0.5539 BFGS: 9896 13:19:55 -3027.827329 0.5539 BFGS: 9897 13:19:55 -3027.827329 0.5539 BFGS: 9898 13:19:56 -3027.827329 0.5539 BFGS: 9899 13:19:56 -3027.827329 0.5539 BFGS: 9900 13:19:56 -3027.827329 0.5539 BFGS: 9901 13:19:56 -3027.827329 0.5539 BFGS: 9902 13:19:57 -3027.827329 0.5539 BFGS: 9903 13:19:57 -3027.827329 0.5539 BFGS: 9904 13:19:57 -3027.827329 0.5539 BFGS: 9905 13:19:57 -3027.827329 0.5539 BFGS: 9906 13:19:58 -3027.827329 0.5539 BFGS: 9907 13:19:58 -3027.827329 0.5539 BFGS: 9908 13:19:58 -3027.827329 0.5539 BFGS: 9909 13:19:58 -3027.827329 0.5539 BFGS: 9910 13:19:59 -3027.827329 0.5539 BFGS: 9911 13:19:59 -3027.827329 0.5539 BFGS: 9912 13:19:59 -3027.827329 0.5539 BFGS: 9913 13:19:59 -3027.827329 0.5539 BFGS: 9914 13:20:00 -3027.827329 0.5539 BFGS: 9915 13:20:00 -3027.827329 0.5539 BFGS: 9916 13:20:00 -3027.827329 0.5539 BFGS: 9917 13:20:01 -3027.827329 0.5539 BFGS: 9918 13:20:01 -3027.827329 0.5539 BFGS: 9919 13:20:01 -3027.827329 0.5539 BFGS: 9920 13:20:01 -3027.827329 0.5539 BFGS: 9921 13:20:02 -3027.827329 0.5539 BFGS: 9922 13:20:02 -3027.827329 0.5539 BFGS: 9923 13:20:02 -3027.827329 0.5539 BFGS: 9924 13:20:02 -3027.827329 0.5539 BFGS: 9925 13:20:03 -3027.827329 0.5539 BFGS: 9926 13:20:03 -3027.827329 0.5539 BFGS: 9927 13:20:03 -3027.827329 0.5539 BFGS: 9928 13:20:03 -3027.827329 0.5539 BFGS: 9929 13:20:04 -3027.827329 0.5539 BFGS: 9930 13:20:04 -3027.827329 0.5539 BFGS: 9931 13:20:04 -3027.827329 0.5539 BFGS: 9932 13:20:05 -3027.827329 0.5539 BFGS: 9933 13:20:05 -3027.827329 0.5539 BFGS: 9934 13:20:05 -3027.827329 0.5539 BFGS: 9935 13:20:05 -3027.827329 0.5539 BFGS: 9936 13:20:06 -3027.827329 0.5539 BFGS: 9937 13:20:06 -3027.827329 0.5539 BFGS: 9938 13:20:06 -3027.827329 0.5539 BFGS: 9939 13:20:06 -3027.827329 0.5539 BFGS: 9940 13:20:07 -3027.827329 0.5539 BFGS: 9941 13:20:07 -3027.827329 0.5539 BFGS: 9942 13:20:07 -3027.827329 0.5539 BFGS: 9943 13:20:07 -3027.827329 0.5539 BFGS: 9944 13:20:08 -3027.827329 0.5539 BFGS: 9945 13:20:08 -3027.827329 0.5539 BFGS: 9946 13:20:08 -3027.827329 0.5539 BFGS: 9947 13:20:08 -3027.827329 0.5539 BFGS: 9948 13:20:09 -3027.827329 0.5539 BFGS: 9949 13:20:09 -3027.827329 0.5539 BFGS: 9950 13:20:09 -3027.827329 0.5539 BFGS: 9951 13:20:10 -3027.827329 0.5539 BFGS: 9952 13:20:10 -3027.827329 0.5539 BFGS: 9953 13:20:10 -3027.827329 0.5539 BFGS: 9954 13:20:10 -3027.827329 0.5539 BFGS: 9955 13:20:11 -3027.827329 0.5539 BFGS: 9956 13:20:11 -3027.827329 0.5539 BFGS: 9957 13:20:11 -3027.827329 0.5539 BFGS: 9958 13:20:11 -3027.827329 0.5539 BFGS: 9959 13:20:12 -3027.827329 0.5539 BFGS: 9960 13:20:12 -3027.827329 0.5539 BFGS: 9961 13:20:12 -3027.827329 0.5539 BFGS: 9962 13:20:12 -3027.827329 0.5539 BFGS: 9963 13:20:13 -3027.827329 0.5539 BFGS: 9964 13:20:13 -3027.827329 0.5539 BFGS: 9965 13:20:13 -3027.827329 0.5539 BFGS: 9966 13:20:13 -3027.827329 0.5539 BFGS: 9967 13:20:14 -3027.827329 0.5539 BFGS: 9968 13:20:14 -3027.827329 0.5539 BFGS: 9969 13:20:14 -3027.827329 0.5539 BFGS: 9970 13:20:15 -3027.827329 0.5539 BFGS: 9971 13:20:15 -3027.827329 0.5539 BFGS: 9972 13:20:15 -3027.827329 0.5539 BFGS: 9973 13:20:15 -3027.827329 0.5539 BFGS: 9974 13:20:16 -3027.827329 0.5539 BFGS: 9975 13:20:16 -3027.827329 0.5539 BFGS: 9976 13:20:16 -3027.827329 0.5539 BFGS: 9977 13:20:16 -3027.827329 0.5539 BFGS: 9978 13:20:17 -3027.827329 0.5539 BFGS: 9979 13:20:17 -3027.827329 0.5539 BFGS: 9980 13:20:17 -3027.827329 0.5539 BFGS: 9981 13:20:17 -3027.827329 0.5539 BFGS: 9982 13:20:18 -3027.827329 0.5539 BFGS: 9983 13:20:18 -3027.827329 0.5539 BFGS: 9984 13:20:18 -3027.827329 0.5539 BFGS: 9985 13:20:19 -3027.827329 0.5539 BFGS: 9986 13:20:19 -3027.827329 0.5539 BFGS: 9987 13:20:19 -3027.827329 0.5539 BFGS: 9988 13:20:19 -3027.827329 0.5539 BFGS: 9989 13:20:20 -3027.827329 0.5539 BFGS: 9990 13:20:20 -3027.827329 0.5539 BFGS: 9991 13:20:20 -3027.827329 0.5539 BFGS: 9992 13:20:20 -3027.827329 0.5539 BFGS: 9993 13:20:21 -3027.827329 0.5539 BFGS: 9994 13:20:21 -3027.827329 0.5539 BFGS: 9995 13:20:21 -3027.827329 0.5539 BFGS: 9996 13:20:21 -3027.827329 0.5539 BFGS: 9997 13:20:22 -3027.827329 0.5539 BFGS: 9998 13:20:22 -3027.827329 0.5539 BFGS: 9999 13:20:22 -3027.827329 0.5539 BFGS: 10000 13:20:22 -3027.827329 0.5539 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.9852085304538701 eV/Angstrom Maximum stress component: 0.21204085604511674 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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.48543744 0.53231857 0.2176969 ] [0.51456256 0.46768143 0.7176969 ] [0.98543744 0.96768143 0.2176969 ] [0.01456256 0.03231857 0.7176969 ] [0.25438908 0.85158491 0.21261633] [0.74561092 0.14841509 0.71261633] [0.75438908 0.64841509 0.21261633] [0.24561092 0.35158491 0.71261633] [0.29038641 0.46479523 0.29822083] [0.70961359 0.53520477 0.79822083] [0.79038641 0.03520477 0.29822083] [0.20961359 0.96479523 0.79822083] [0.18655721 0.44683605 0.23647286] [0.81344279 0.55316395 0.73647286] [0.68655721 0.05316395 0.23647286] [0.31344279 0.94683605 0.73647286] [0.23974539 0.24724896 0.2745603 ] [0.76025461 0.75275104 0.7745603 ] [0.73974539 0.25275104 0.2745603 ] [0.26025461 0.74724896 0.7745603 ] [0.48446567 0.18840839 0.31834856] [0.51553433 0.81159161 0.81834856] [0.98446567 0.31159161 0.31834856] [0.01553433 0.68840839 0.81834856] [0.42285029 0.98417556 0.31189815] [0.57714971 0.01582444 0.81189815] [0.92285029 0.51582444 0.31189815] [0.07714971 0.48417556 0.81189815] [0.11648864 0.26188453 0.28204745] [0.88351136 0.73811547 0.78204745] [0.61648864 0.23811547 0.28204745] [0.38351136 0.76188453 0.78204745] [0.21591345 0.89572749 0.41313643] [0.78408655 0.10427251 0.91313643] [0.71591345 0.60427251 0.41313643] [0.28408655 0.39572749 0.91313643] [0.37285012 0.18645879 0.25813192] [0.62714988 0.81354121 0.75813192] [0.87285012 0.31354121 0.25813192] [0.12714988 0.68645879 0.75813192] [0.64882906 0.13200645 0.54337754] [0.35117094 0.86799355 0.04337754] [0.14882906 0.36799355 0.54337754] [0.85117094 0.63200645 0.04337754] [0.01810779 0.46700016 0.13445833] [0.98189221 0.53299984 0.63445833] [0.51810779 0.03299984 0.13445833] [0.48189221 0.96700016 0.63445833] [0.32327066 0.2102263 0.44713331] [0.67672934 0.7897737 0.94713331] [0.82327066 0.2897737 0.44713331] [0.17672934 0.7102263 0.94713331] [0.10502588 0.58106046 0.39376467] [0.89497412 0.41893954 0.89376467] [0.60502588 0.91893954 0.39376467] [0.39497412 0.08106046 0.89376467] [0.06685997 0.0969656 0.4565953 ] [0.93314003 0.9030344 0.9565953 ] [0.56685997 0.4030344 0.4565953 ] [0.43314003 0.5969656 0.9565953 ] [0.87372673 0.79845594 0.4350597 ] [0.12627327 0.20154406 0.9350597 ] [0.37372673 0.70154406 0.4350597 ] [0.62627327 0.29845594 0.9350597 ] [0.28469319 0.31824344 0.10055779] [0.71530681 0.68175656 0.60055779] [0.78469319 0.18175656 0.10055779] [0.21530681 0.81824344 0.60055779]] cellpar = Cell([4.978515840987246, 2.5665225277853696, 5.097926414706833]) forces = [[ 0.2026367 0.28937255 0.28476045] [-0.2026367 -0.28937255 0.28476045] [ 0.2026367 -0.28937255 0.28476045] [-0.2026367 0.28937255 0.28476045] [ 0.38728762 0.14078716 -0.30562835] [-0.38728762 -0.14078716 -0.30562835] [ 0.38728762 -0.14078716 -0.30562835] [-0.38728762 0.14078716 -0.30562835] [-0.74334045 0.3501489 0.24708996] [ 0.74334045 -0.3501489 0.24708996] [-0.74334045 -0.3501489 0.24708996] [ 0.74334045 0.3501489 0.24708996] [ 0.28022246 -0.27067361 -0.42958914] [-0.28022246 0.27067361 -0.42958914] [ 0.28022246 0.27067361 -0.42958914] [-0.28022246 -0.27067361 -0.42958914] [-0.09537703 0.08029874 0.30734593] [ 0.09537703 -0.08029874 0.30734593] [-0.09537703 -0.08029874 0.30734593] [ 0.09537703 0.08029874 0.30734593] [-0.3697644 -0.20336271 0.47558851] [ 0.3697644 0.20336271 0.47558851] [-0.3697644 0.20336271 0.47558851] [ 0.3697644 -0.20336271 0.47558851] [ 0.15058298 -0.0526244 0.15862116] [-0.15058298 0.0526244 0.15862116] [ 0.15058298 0.0526244 0.15862116] [-0.15058298 -0.0526244 0.15862116] [ 0.41750705 0.98520853 0.14198727] [-0.41750705 -0.98520853 0.14198727] [ 0.41750705 -0.98520853 0.14198727] [-0.41750705 0.98520853 0.14198727] [ 0.28443508 -0.4109441 0.15167892] [-0.28443508 0.4109441 0.15167892] [ 0.28443508 0.4109441 0.15167892] [-0.28443508 -0.4109441 0.15167892] [-0.24517171 -0.50488596 -0.25738697] [ 0.24517171 0.50488596 -0.25738697] [-0.24517171 0.50488596 -0.25738697] [ 0.24517171 -0.50488596 -0.25738697] [-0.38072425 -0.26440791 -0.03298851] [ 0.38072425 0.26440791 -0.03298851] [-0.38072425 0.26440791 -0.03298851] [ 0.38072425 -0.26440791 -0.03298851] [ 0.24004734 -0.15345577 0.78464686] [-0.24004734 0.15345577 0.78464686] [ 0.24004734 0.15345577 0.78464686] [-0.24004734 -0.15345577 0.78464686] [ 0.01049719 -0.10460977 -0.43961872] [-0.01049719 0.10460977 -0.43961872] [ 0.01049719 0.10460977 -0.43961872] [-0.01049719 -0.10460977 -0.43961872] [ 0.46267631 -0.11238292 -0.82066907] [-0.46267631 0.11238292 -0.82066907] [ 0.46267631 0.11238292 -0.82066907] [-0.46267631 -0.11238292 -0.82066907] [-0.25240982 -0.04746014 -0.174663 ] [ 0.25240982 0.04746014 -0.174663 ] [-0.25240982 0.04746014 -0.174663 ] [ 0.25240982 -0.04746014 -0.174663 ] [-0.12352315 -0.25038109 -0.20778592] [ 0.12352315 0.25038109 -0.20778592] [-0.12352315 0.25038109 -0.20778592] [ 0.12352315 -0.25038109 -0.20778592] [ 0.00566341 -0.01930282 0.11661063] [-0.00566341 0.01930282 0.11661063] [ 0.00566341 0.01930282 0.11661063] [-0.00566341 -0.01930282 0.11661063]] stress = [-0.09854111 -0.046946 0.21204086 0. 0. 0. ] energy per atom = -44.52687247875493 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0