element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B9C9D6_aP52_2_2i_9i_9i_6i 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', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.1968', '1.0446882', '1.0608164', '74.8536', '85.4331', '111.66', '0.48113012', '0.64637293', '0.12451594', '0.077068582', '0.78969516', '0.49574002', '0.41459294', '0.84860168', '0.017406759', '0.48610764', '0.35935647', '0.40097971', '0.74611424', '0.99434406', '0.1435754', '0.1543245', '0.62802167', '0.96183155', '0.72751117', '0.70177122', '0.18212104', '0.11583931', '0.63821426', '0.14841702', '0.55066411', '0.31105041', '0.24104532', '0.29170236', '0.39207437', '0.21161965', '0.8103874', '0.98765918', '0.95908552', '0.94945661', '0.78098928', '0.40052467', '0.70488273', '0.93845147', '0.054734595', '0.24324389', '0.7862595', '0.42310627', '0.18975159', '0.60361437', '0.07318189', '0.069695508', '0.80921459', '0.64821239', '0.54048747', '0.41077551', '0.27942287', '0.42463978', '0.47200219', '0.19696229', '0.65016557', '0.75455114', '0.11825769', '0.37219681', '0.71368321', '0.051196554', '0.24639349', '0.63870791', '0.44309978', '0.99013245', '0.77088273', '0.25956385', '0.80368972', '0.78413651', '0.44932602', '0.93692142', '0.82022067', '0.7192313', '0.20603556', '0.81612421', '0.71092921', '0.36695836', '0.92968475', '0.34621713'] 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', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.48113012 0.64637293 0.12451594] [0.07706858 0.78969516 0.49574002] [0.41459294 0.84860168 0.01740676] [0.48610764 0.35935647 0.40097971] [0.74611424 0.99434406 0.1435754 ] [0.1543245 0.62802167 0.96183155] [0.72751117 0.70177122 0.18212104] [0.11583931 0.63821426 0.14841702] [0.55066411 0.31105041 0.24104532] [0.29170236 0.39207437 0.21161965] [0.8103874 0.98765918 0.95908552] [0.94945661 0.78098928 0.40052467] [0.70488273 0.93845147 0.05473459] [0.24324389 0.7862595 0.42310627] [0.18975159 0.60361437 0.07318189] [0.06969551 0.80921459 0.64821239] [0.54048747 0.41077551 0.27942287] [0.42463978 0.47200219 0.19696229] [0.65016557 0.75455114 0.11825769] [0.37219681 0.71368321 0.05119655] [0.24639349 0.63870791 0.44309978] [0.99013245 0.77088273 0.25956385] [0.80368972 0.78413651 0.44932602] [0.93692142 0.82022067 0.7192313 ] [0.20603556 0.81612421 0.71092921] [0.36695836 0.92968475 0.34621713]] spacegroup = 2 cell = [[8.1968, 0, 0], [-3.1606231721631, 7.958463593784, 0], [0.69234646187918, 2.7195312203966, 8.2300090162777]] ========================================= Step Time Energy fmax BFGS: 0 14:01:17 -331.453059 106.6570 BFGS: 1 14:01:17 -374.930681 37.1622 BFGS: 2 14:01:18 -386.482636 50.8389 BFGS: 3 14:01:18 -391.691388 47.4444 BFGS: 4 14:01:18 -393.338958 31.2033 BFGS: 5 14:01:18 -395.009077 29.7440 BFGS: 6 14:01:18 -397.761765 24.0463 BFGS: 7 14:01:19 -396.586853 38.7471 BFGS: 8 14:01:19 -399.003846 25.4207 BFGS: 9 14:01:20 -399.169947 25.5416 BFGS: 10 14:01:20 -402.808111 10.2366 BFGS: 11 14:01:21 -403.127748 15.5700 BFGS: 12 14:01:21 -401.182336 58.0074 BFGS: 13 14:01:22 -403.805127 25.5906 BFGS: 14 14:01:22 -406.436049 25.5988 BFGS: 15 14:01:22 -410.459933 14.3101 BFGS: 16 14:01:23 -412.148481 20.6945 BFGS: 17 14:01:23 -415.408553 18.1228 BFGS: 18 14:01:24 -418.745463 19.5557 BFGS: 19 14:01:24 -422.045944 20.8891 BFGS: 20 14:01:25 -425.455480 22.7362 BFGS: 21 14:01:25 -428.793634 26.5538 BFGS: 22 14:01:26 -432.569372 28.5571 BFGS: 23 14:01:26 -438.326831 29.5486 BFGS: 24 14:01:27 -445.218495 29.4584 BFGS: 25 14:01:27 -451.274439 30.2274 BFGS: 26 14:01:28 -457.177886 30.2067 BFGS: 27 14:01:28 -463.085167 30.0234 BFGS: 28 14:01:28 -470.265068 31.4495 BFGS: 29 14:01:29 -481.542942 31.3012 BFGS: 30 14:01:29 -492.353370 43.5503 BFGS: 31 14:01:29 -502.891442 57.0880 BFGS: 32 14:01:30 -513.102474 80.0066 BFGS: 33 14:01:30 -522.634654 95.4894 BFGS: 34 14:01:30 -532.315719 102.5805 BFGS: 35 14:01:31 -542.505222 109.2928 BFGS: 36 14:01:31 -553.124594 115.5045 BFGS: 37 14:01:31 -563.968989 116.5176 BFGS: 38 14:01:31 -573.829712 112.9070 BFGS: 39 14:01:32 -582.293581 106.5788 BFGS: 40 14:01:32 -591.231292 100.9861 BFGS: 41 14:01:32 -603.116614 83.6265 BFGS: 42 14:01:33 -614.295265 70.8936 BFGS: 43 14:01:33 -625.643586 57.8349 BFGS: 44 14:01:33 -636.079546 59.4497 BFGS: 45 14:01:33 -646.653732 50.1348 BFGS: 46 14:01:33 -656.363847 43.0583 BFGS: 47 14:01:33 -666.017337 33.9122 BFGS: 48 14:01:33 -675.325412 40.5816 BFGS: 49 14:01:34 -684.408873 44.6043 BFGS: 50 14:01:34 -692.635241 39.1329 BFGS: 51 14:01:34 -700.061152 28.2675 BFGS: 52 14:01:35 -706.480953 31.0389 BFGS: 53 14:01:35 -711.993295 34.6668 BFGS: 54 14:01:36 -717.013336 36.8566 BFGS: 55 14:01:36 -722.021255 37.7074 BFGS: 56 14:01:36 -727.300024 38.9829 BFGS: 57 14:01:37 -732.612074 46.4566 BFGS: 58 14:01:37 -738.003074 55.0641 BFGS: 59 14:01:38 -743.355787 62.8093 BFGS: 60 14:01:38 -748.783857 70.6553 BFGS: 61 14:01:38 -754.552153 77.2553 BFGS: 62 14:01:39 -760.386389 73.5103 BFGS: 63 14:01:39 -765.892270 74.6573 BFGS: 64 14:01:40 -772.042660 74.1152 BFGS: 65 14:01:40 -778.381783 72.0209 BFGS: 66 14:01:41 -784.734862 72.2806 BFGS: 67 14:01:41 -791.395214 68.8378 BFGS: 68 14:01:41 -797.898438 67.3030 BFGS: 69 14:01:42 -804.479225 65.8770 BFGS: 70 14:01:42 -810.996943 63.6332 BFGS: 71 14:01:42 -817.281032 68.7587 BFGS: 72 14:01:43 -823.405614 67.6189 BFGS: 73 14:01:43 -829.516074 74.2900 BFGS: 74 14:01:43 -835.331254 73.0226 BFGS: 75 14:01:44 -841.236126 72.0180 BFGS: 76 14:01:44 -847.091367 71.8928 BFGS: 77 14:01:45 -852.837763 70.1354 BFGS: 78 14:01:45 -858.408596 66.8271 BFGS: 79 14:01:45 -864.012600 63.0335 BFGS: 80 14:01:46 -869.607326 61.7517 BFGS: 81 14:01:46 -874.922330 57.8101 BFGS: 82 14:01:47 -879.616234 57.1774 BFGS: 83 14:01:48 -884.968672 57.6528 BFGS: 84 14:01:48 -890.280914 58.1602 BFGS: 85 14:01:49 -895.465816 59.0079 BFGS: 86 14:01:49 -900.329253 59.2177 BFGS: 87 14:01:50 -905.202241 60.6905 BFGS: 88 14:01:50 -910.065155 60.3521 BFGS: 89 14:01:50 -915.002523 60.5841 BFGS: 90 14:01:51 -919.870805 60.6674 BFGS: 91 14:01:51 -924.825122 59.5312 BFGS: 92 14:01:51 -929.678035 60.1561 BFGS: 93 14:01:52 -934.664644 58.6695 BFGS: 94 14:01:52 -939.543873 59.5289 BFGS: 95 14:01:52 -944.520329 57.6158 BFGS: 96 14:01:53 -949.517863 58.3608 BFGS: 97 14:01:53 -954.473302 57.6083 BFGS: 98 14:01:53 -959.525474 56.9750 BFGS: 99 14:01:54 -964.557366 57.0781 BFGS: 100 14:01:54 -969.638724 55.9388 BFGS: 101 14:01:55 -974.685527 55.2751 BFGS: 102 14:01:55 -979.759239 54.3968 BFGS: 103 14:01:55 -984.775557 53.0253 BFGS: 104 14:01:56 -989.778985 51.5978 BFGS: 105 14:01:56 -994.734184 51.0395 BFGS: 106 14:01:56 -999.664959 54.8489 BFGS: 107 14:01:56 -1004.579056 58.5482 BFGS: 108 14:01:57 -1009.445906 62.5875 BFGS: 109 14:01:57 -1014.318738 66.4829 BFGS: 110 14:01:57 -1019.089098 67.8356 BFGS: 111 14:01:58 -1023.788042 73.9152 BFGS: 112 14:01:58 -1028.439139 73.2676 BFGS: 113 14:01:58 -1033.014508 76.6237 BFGS: 114 14:01:59 -1037.537979 77.4778 BFGS: 115 14:01:59 -1042.026178 77.6965 BFGS: 116 14:01:59 -1046.454208 76.3025 BFGS: 117 14:02:00 -1050.831880 75.8251 BFGS: 118 14:02:00 -1055.189937 74.7621 BFGS: 119 14:02:00 -1059.569255 72.9454 BFGS: 120 14:02:00 -1063.949537 71.2900 BFGS: 121 14:02:00 -1068.305118 68.9489 BFGS: 122 14:02:00 -1072.685604 67.0561 BFGS: 123 14:02:00 -1076.902435 64.5000 BFGS: 124 14:02:00 -1081.080322 62.2903 BFGS: 125 14:02:01 -1085.176952 60.2242 BFGS: 126 14:02:01 -1089.074175 58.9579 BFGS: 127 14:02:01 -1092.900978 57.5787 BFGS: 128 14:02:01 -1096.671208 56.6349 BFGS: 129 14:02:01 -1100.187147 55.9899 BFGS: 130 14:02:01 -1103.713025 55.5647 BFGS: 131 14:02:01 -1107.075951 53.6156 BFGS: 132 14:02:01 -1110.353863 53.1090 BFGS: 133 14:02:01 -1113.712860 51.6791 BFGS: 134 14:02:01 -1117.071136 48.7426 BFGS: 135 14:02:02 -1120.554180 47.2279 BFGS: 136 14:02:02 -1124.178631 45.0996 BFGS: 137 14:02:02 -1127.755505 42.8034 BFGS: 138 14:02:02 -1131.272401 43.3902 BFGS: 139 14:02:02 -1134.395153 44.1564 BFGS: 140 14:02:02 -1137.776635 44.5087 BFGS: 141 14:02:02 -1141.061808 40.7661 BFGS: 142 14:02:03 -1144.400482 43.5500 BFGS: 143 14:02:03 -1147.776632 45.5125 BFGS: 144 14:02:03 -1151.183539 48.2269 BFGS: 145 14:02:04 -1154.607493 50.4882 BFGS: 146 14:02:04 -1158.035316 52.6767 BFGS: 147 14:02:05 -1161.456112 55.0990 BFGS: 148 14:02:05 -1164.865295 56.4985 BFGS: 149 14:02:06 -1168.264385 58.8663 BFGS: 150 14:02:06 -1171.614092 59.3105 BFGS: 151 14:02:07 -1175.015997 60.9531 BFGS: 152 14:02:07 -1178.340069 60.8701 BFGS: 153 14:02:08 -1181.771455 60.6392 BFGS: 154 14:02:08 -1185.061152 60.4220 BFGS: 155 14:02:09 -1188.440305 58.6115 BFGS: 156 14:02:09 -1191.783890 56.3801 BFGS: 157 14:02:10 -1195.156421 53.1274 BFGS: 158 14:02:10 -1198.547660 50.9130 BFGS: 159 14:02:10 -1201.801763 51.4159 BFGS: 160 14:02:11 -1205.129291 51.2702 BFGS: 161 14:02:11 -1208.296757 50.7262 BFGS: 162 14:02:12 -1211.551710 49.2358 BFGS: 163 14:02:12 -1214.652601 48.2636 BFGS: 164 14:02:12 -1217.844100 45.7835 BFGS: 165 14:02:13 -1220.887462 44.0644 BFGS: 166 14:02:13 -1224.019128 40.9358 BFGS: 167 14:02:13 -1226.966532 38.6218 BFGS: 168 14:02:13 -1229.984407 35.5690 BFGS: 169 14:02:13 -1232.870963 32.7072 BFGS: 170 14:02:13 -1235.760223 31.0532 BFGS: 171 14:02:13 -1238.590399 32.6175 BFGS: 172 14:02:13 -1241.401092 34.3813 BFGS: 173 14:02:14 -1244.198171 35.8607 BFGS: 174 14:02:14 -1246.980996 37.3346 BFGS: 175 14:02:15 -1249.778306 38.7823 BFGS: 176 14:02:15 -1252.567527 40.0232 BFGS: 177 14:02:16 -1255.387439 41.4319 BFGS: 178 14:02:17 -1258.189954 42.5043 BFGS: 179 14:02:17 -1261.021970 43.7479 BFGS: 180 14:02:18 -1263.835125 44.6755 BFGS: 181 14:02:18 -1266.634229 45.5407 BFGS: 182 14:02:19 -1269.360359 46.1943 BFGS: 183 14:02:19 -1271.906843 46.3242 BFGS: 184 14:02:20 -1274.354090 46.7933 BFGS: 185 14:02:20 -1276.552599 46.4327 BFGS: 186 14:02:21 -1278.727977 46.5846 BFGS: 187 14:02:21 -1280.746381 46.3231 BFGS: 188 14:02:22 -1282.747580 46.2748 BFGS: 189 14:02:22 -1284.662779 47.7546 BFGS: 190 14:02:23 -1286.585318 48.8122 BFGS: 191 14:02:23 -1288.428132 49.7789 BFGS: 192 14:02:24 -1290.279809 50.4217 BFGS: 193 14:02:24 -1292.087368 50.7617 BFGS: 194 14:02:25 -1293.864867 51.0324 BFGS: 195 14:02:25 -1295.635513 50.8578 BFGS: 196 14:02:26 -1297.351611 50.6293 BFGS: 197 14:02:26 -1299.065020 50.0825 BFGS: 198 14:02:26 -1300.719058 49.3633 BFGS: 199 14:02:27 -1302.365516 48.4227 BFGS: 200 14:02:28 -1303.949232 47.3484 BFGS: 201 14:02:28 -1305.523618 46.0080 BFGS: 202 14:02:29 -1307.029582 44.7621 BFGS: 203 14:02:29 -1308.521076 43.1185 BFGS: 204 14:02:30 -1309.951569 41.8003 BFGS: 205 14:02:30 -1311.358936 40.0336 BFGS: 206 14:02:31 -1312.719336 38.6201 BFGS: 207 14:02:31 -1314.053555 36.8736 BFGS: 208 14:02:31 -1315.351468 35.3120 BFGS: 209 14:02:32 -1316.632028 33.6637 BFGS: 210 14:02:32 -1317.885570 31.9643 BFGS: 211 14:02:32 -1319.131733 30.3575 BFGS: 212 14:02:33 -1320.359440 28.6470 BFGS: 213 14:02:33 -1321.586894 27.3882 BFGS: 214 14:02:34 -1322.801012 26.7716 BFGS: 215 14:02:34 -1324.015054 26.9090 BFGS: 216 14:02:35 -1325.221609 27.0190 BFGS: 217 14:02:35 -1326.421019 27.2672 BFGS: 218 14:02:36 -1327.619509 27.2759 BFGS: 219 14:02:36 -1328.802784 27.4979 BFGS: 220 14:02:36 -1329.979693 27.2376 BFGS: 221 14:02:37 -1331.148085 27.5214 BFGS: 222 14:02:37 -1332.287528 26.9473 BFGS: 223 14:02:38 -1333.439384 27.0607 BFGS: 224 14:02:38 -1334.556814 26.5160 BFGS: 225 14:02:38 -1335.685268 26.2722 BFGS: 226 14:02:39 -1336.800323 25.8031 BFGS: 227 14:02:39 -1337.912266 25.3865 BFGS: 228 14:02:40 -1339.027461 24.9462 BFGS: 229 14:02:40 -1340.128149 24.4663 BFGS: 230 14:02:40 -1341.240195 24.0360 BFGS: 231 14:02:41 -1342.336383 23.5511 BFGS: 232 14:02:41 -1343.441991 23.3582 BFGS: 233 14:02:41 -1344.536384 23.6965 BFGS: 234 14:02:42 -1345.635890 24.2349 BFGS: 235 14:02:42 -1346.726066 24.5557 BFGS: 236 14:02:43 -1347.821010 25.0285 BFGS: 237 14:02:43 -1348.908165 25.3830 BFGS: 238 14:02:43 -1349.999457 25.7798 BFGS: 239 14:02:44 -1351.085325 26.1738 BFGS: 240 14:02:44 -1352.173170 26.5142 BFGS: 241 14:02:45 -1353.258408 26.9142 BFGS: 242 14:02:46 -1354.343979 27.2495 BFGS: 243 14:02:46 -1355.429051 27.6333 BFGS: 244 14:02:46 -1356.512472 27.9735 BFGS: 245 14:02:46 -1357.595614 28.3365 BFGS: 246 14:02:46 -1358.675627 28.6782 BFGS: 247 14:02:47 -1359.754981 29.2915 BFGS: 248 14:02:47 -1360.829695 30.0244 BFGS: 249 14:02:48 -1361.901778 30.7382 BFGS: 250 14:02:48 -1362.968732 31.4291 BFGS: 251 14:02:48 -1364.032456 32.1029 BFGS: 252 14:02:49 -1365.089016 32.7574 BFGS: 253 14:02:49 -1366.141814 33.3789 BFGS: 254 14:02:49 -1367.185770 33.9934 BFGS: 255 14:02:49 -1368.224789 34.5574 BFGS: 256 14:02:50 -1369.253563 35.1364 BFGS: 257 14:02:50 -1370.275267 35.6492 BFGS: 258 14:02:51 -1371.286578 36.1605 BFGS: 259 14:02:51 -1372.289800 36.6391 BFGS: 260 14:02:51 -1373.283047 37.0924 BFGS: 261 14:02:52 -1374.267456 37.5320 BFGS: 262 14:02:52 -1375.240024 37.9279 BFGS: 263 14:02:53 -1376.204075 38.4469 BFGS: 264 14:02:53 -1377.156443 39.2400 BFGS: 265 14:02:54 -1378.101550 39.8094 BFGS: 266 14:02:54 -1379.034083 40.5639 BFGS: 267 14:02:55 -1379.959680 41.0938 BFGS: 268 14:02:55 -1380.871946 41.8079 BFGS: 269 14:02:56 -1381.778586 42.2860 BFGS: 270 14:02:56 -1382.672797 42.9480 BFGS: 271 14:02:57 -1383.562776 43.3863 BFGS: 272 14:02:57 -1384.441226 43.9782 BFGS: 273 14:02:58 -1385.315187 44.3948 BFGS: 274 14:02:58 -1386.179593 44.8911 BFGS: 275 14:02:59 -1387.038505 45.3031 BFGS: 276 14:02:59 -1387.890294 45.6932 BFGS: 277 14:03:00 -1388.736548 46.0892 BFGS: 278 14:03:00 -1389.577472 46.3907 BFGS: 279 14:03:00 -1390.412794 46.7543 BFGS: 280 14:03:01 -1391.243960 46.9866 BFGS: 281 14:03:01 -1392.069856 47.2993 BFGS: 282 14:03:01 -1392.891772 47.4847 BFGS: 283 14:03:02 -1393.709642 47.7338 BFGS: 284 14:03:02 -1394.524549 47.8744 BFGS: 285 14:03:03 -1395.335975 48.0589 BFGS: 286 14:03:03 -1396.145117 48.1632 BFGS: 287 14:03:03 -1396.951725 48.2915 BFGS: 288 14:03:04 -1397.756032 48.3552 BFGS: 289 14:03:04 -1398.558968 48.4380 BFGS: 290 14:03:04 -1399.359330 48.4551 BFGS: 291 14:03:05 -1400.159051 48.4884 BFGS: 292 14:03:05 -1400.957164 48.4599 BFGS: 293 14:03:06 -1401.754837 48.4713 BFGS: 294 14:03:06 -1402.550918 48.3918 BFGS: 295 14:03:06 -1403.346789 48.3705 BFGS: 296 14:03:07 -1404.142106 48.2416 BFGS: 297 14:03:07 -1404.937008 48.1880 BFGS: 298 14:03:08 -1405.731751 48.0285 BFGS: 299 14:03:08 -1406.526452 47.6509 BFGS: 300 14:03:09 -1407.324208 47.2746 BFGS: 301 14:03:09 -1408.127412 46.6663 BFGS: 302 14:03:10 -1408.936107 46.2001 BFGS: 303 14:03:10 -1409.755737 45.3193 BFGS: 304 14:03:11 -1410.595167 44.9906 BFGS: 305 14:03:11 -1411.481732 44.1924 BFGS: 306 14:03:11 -1412.412138 44.0884 BFGS: 307 14:03:12 -1413.387155 43.4415 BFGS: 308 14:03:12 -1414.394530 43.2777 BFGS: 309 14:03:13 -1415.430703 42.7512 BFGS: 310 14:03:13 -1416.484152 42.5045 BFGS: 311 14:03:13 -1417.551137 42.0544 BFGS: 312 14:03:14 -1418.621706 41.7396 BFGS: 313 14:03:14 -1419.693124 41.3240 BFGS: 314 14:03:15 -1420.762615 40.9570 BFGS: 315 14:03:15 -1421.827416 40.5575 BFGS: 316 14:03:16 -1422.881413 40.1359 BFGS: 317 14:03:16 -1423.931194 39.7505 BFGS: 318 14:03:17 -1424.970281 39.3066 BFGS: 319 14:03:17 -1426.002118 38.9283 BFGS: 320 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0.5866 BFGS: 1653 14:13:55 -2686.072490 0.5546 BFGS: 1654 14:13:56 -2686.073298 0.5657 BFGS: 1655 14:13:56 -2686.074097 0.5887 BFGS: 1656 14:13:57 -2686.075222 0.6094 BFGS: 1657 14:13:57 -2686.076679 0.5940 BFGS: 1658 14:13:58 -2686.078178 0.5286 BFGS: 1659 14:13:58 -2686.079269 0.4528 BFGS: 1660 14:13:59 -2686.079867 0.4279 BFGS: 1661 14:13:59 -2686.080221 0.4248 BFGS: 1662 14:14:00 -2686.080519 0.4355 BFGS: 1663 14:14:00 -2686.080806 0.4373 BFGS: 1664 14:14:01 -2686.081120 0.4379 BFGS: 1665 14:14:01 -2686.081510 0.4223 BFGS: 1666 14:14:02 -2686.082032 0.3975 BFGS: 1667 14:14:02 -2686.082686 0.3495 BFGS: 1668 14:14:03 -2686.083352 0.3122 BFGS: 1669 14:14:03 -2686.083868 0.2704 BFGS: 1670 14:14:04 -2686.084202 0.2729 BFGS: 1671 14:14:04 -2686.084445 0.2810 BFGS: 1672 14:14:05 -2686.084659 0.2970 BFGS: 1673 14:14:05 -2686.084872 0.3157 BFGS: 1674 14:14:06 -2686.085045 0.3343 BFGS: 1675 14:14:06 -2686.085187 0.3403 BFGS: 1676 14:14:07 -2686.085308 0.3260 BFGS: 1677 14:14:07 -2686.085438 0.3141 BFGS: 1678 14:14:08 -2686.085596 0.3001 BFGS: 1679 14:14:08 -2686.085788 0.3133 BFGS: 1680 14:14:08 -2686.086047 0.3396 BFGS: 1681 14:14:09 -2686.086337 0.3516 BFGS: 1682 14:14:09 -2686.086753 0.3615 BFGS: 1683 14:14:10 -2686.087273 0.3614 BFGS: 1684 14:14:10 -2686.087941 0.3320 BFGS: 1685 14:14:11 -2686.088635 0.2881 BFGS: 1686 14:14:11 -2686.089228 0.2203 BFGS: 1687 14:14:11 -2686.089595 0.2026 BFGS: 1688 14:14:12 -2686.089781 0.2037 BFGS: 1689 14:14:12 -2686.089884 0.2072 BFGS: 1690 14:14:13 -2686.089960 0.2040 BFGS: 1691 14:14:13 -2686.090037 0.1959 BFGS: 1692 14:14:14 -2686.090129 0.1767 BFGS: 1693 14:14:14 -2686.090239 0.1536 BFGS: 1694 14:14:15 -2686.090352 0.1473 BFGS: 1695 14:14:15 -2686.090452 0.1558 BFGS: 1696 14:14:16 -2686.090529 0.1568 BFGS: 1697 14:14:16 -2686.090590 0.1510 BFGS: 1698 14:14:16 -2686.090646 0.1556 BFGS: 1699 14:14:17 -2686.090714 0.1687 BFGS: 1700 14:14:17 -2686.090791 0.1753 BFGS: 1701 14:14:18 -2686.090941 0.1821 BFGS: 1702 14:14:18 -2686.091100 0.2057 BFGS: 1703 14:14:18 -2686.091269 0.2043 BFGS: 1704 14:14:19 -2686.091385 0.2114 BFGS: 1705 14:14:19 -2686.091464 0.2180 BFGS: 1706 14:14:19 -2686.091542 0.2215 BFGS: 1707 14:14:20 -2686.091660 0.2213 BFGS: 1708 14:14:20 -2686.091836 0.2150 BFGS: 1709 14:14:21 -2686.092049 0.1997 BFGS: 1710 14:14:21 -2686.092220 0.1795 BFGS: 1711 14:14:21 -2686.092313 0.1613 BFGS: 1712 14:14:22 -2686.092359 0.1544 BFGS: 1713 14:14:23 -2686.092387 0.1585 BFGS: 1714 14:14:23 -2686.092414 0.1590 BFGS: 1715 14:14:23 -2686.092443 0.1568 BFGS: 1716 14:14:24 -2686.092485 0.1516 BFGS: 1717 14:14:24 -2686.092550 0.1447 BFGS: 1718 14:14:24 -2686.092636 0.1395 BFGS: 1719 14:14:25 -2686.092719 0.1486 BFGS: 1720 14:14:25 -2686.092772 0.1508 BFGS: 1721 14:14:25 -2686.092799 0.1478 BFGS: 1722 14:14:26 -2686.092817 0.1446 BFGS: 1723 14:14:26 -2686.092836 0.1420 BFGS: 1724 14:14:26 -2686.092863 0.1393 BFGS: 1725 14:14:27 -2686.092905 0.1352 BFGS: 1726 14:14:27 -2686.092975 0.1268 BFGS: 1727 14:14:28 -2686.093079 0.1208 BFGS: 1728 14:14:28 -2686.093187 0.0977 BFGS: 1729 14:14:28 -2686.093251 0.0728 BFGS: 1730 14:14:29 -2686.093270 0.0810 BFGS: 1731 14:14:29 -2686.093277 0.0864 BFGS: 1732 14:14:29 -2686.093282 0.0890 BFGS: 1733 14:14:30 -2686.093292 0.0913 BFGS: 1734 14:14:30 -2686.093312 0.0931 BFGS: 1735 14:14:31 -2686.093357 0.0921 BFGS: 1736 14:14:31 -2686.093434 0.0867 BFGS: 1737 14:14:31 -2686.093527 0.0803 BFGS: 1738 14:14:32 -2686.093581 0.0581 BFGS: 1739 14:14:32 -2686.093594 0.0460 BFGS: 1740 14:14:32 -2686.093596 0.0423 BFGS: 1741 14:14:33 -2686.093596 0.0434 BFGS: 1742 14:14:33 -2686.093597 0.0461 BFGS: 1743 14:14:33 -2686.093598 0.0486 BFGS: 1744 14:14:34 -2686.093602 0.0517 BFGS: 1745 14:14:35 -2686.093610 0.0525 BFGS: 1746 14:14:35 -2686.093625 0.0457 BFGS: 1747 14:14:36 -2686.093641 0.0307 BFGS: 1748 14:14:36 -2686.093650 0.0137 BFGS: 1749 14:14:37 -2686.093651 0.0024 BFGS: 1750 14:14:37 -2686.093651 0.0003 BFGS: 1751 14:14:37 -2686.093651 0.0001 BFGS: 1752 14:14:38 -2686.093651 0.0000 BFGS: 1753 14:14:38 -2686.093651 0.0000 BFGS: 1754 14:14:39 -2686.093651 0.0000 BFGS: 1755 14:14:39 -2686.093651 0.0000 BFGS: 1756 14:14:40 -2686.093651 0.0000 BFGS: 1757 14:14:40 -2686.093651 0.0000 BFGS: 1758 14:14:41 -2686.093651 0.0000 BFGS: 1759 14:14:42 -2686.093651 0.0000 BFGS: 1760 14:14:42 -2686.093651 0.0000 Minimization converged after 1760 steps. Maximum force component: 9.643598381653413e-09 eV/Angstrom Maximum stress component: 6.097283081184548e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', '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'] basis = [[0.35771044 0.73259185 0.01668116] [0.64228956 0.26740815 0.98331884] [0.83282286 0.47124121 0.27255083] [0.16717714 0.52875879 0.72744917] [0.44866816 0.02135118 0.03363107] [0.55133184 0.97864882 0.96636893] [0.43817563 0.29991954 0.51055769] [0.56182437 0.70008046 0.48944231] [0.56250206 0.81141337 0.01869701] [0.43749794 0.18858663 0.98130299] [0.12061343 0.82571785 0.52840301] [0.87938657 0.17428215 0.47159699] [0.77260607 0.50325171 0.76319043] [0.22739393 0.49674829 0.23680957] [0.3696822 0.93585342 0.18671265] [0.6303178 0.06414658 0.81328735] [0.23801468 0.33717119 0.3255884 ] [0.76198532 0.66282881 0.6744116 ] [0.23262235 0.81321194 0.57703366] [0.76737765 0.18678806 0.42296634] [0.55851348 0.89479424 0.84630325] [0.44148652 0.10520576 0.15369675] [0.19694449 0.73580096 0.33546852] [0.80305551 0.26419904 0.66453148] [0.54894682 0.90737994 0.25486323] [0.45105318 0.09262006 0.74513677] [0.12543122 0.86735865 0.78015497] [0.87456878 0.13264135 0.21984503] [0.41777192 0.77977018 0.62504533] [0.58222808 0.22022982 0.37495467] [0.97657286 0.84826017 0.15840522] [0.02342714 0.15173983 0.84159478] [0.38225513 0.53739332 0.41300486] [0.61774487 0.46260668 0.58699514] [0.05788507 0.36063254 0.43644058] [0.94211493 0.63936746 0.56355942] [0.59526481 0.64153786 0.85428254] [0.40473519 0.35846214 0.14571746] [0.24542553 0.0536029 0.03234004] [0.75457447 0.9463971 0.96765996] [0.91838578 0.40480935 0.91951181] [0.08161422 0.59519065 0.08048819] [0.33455752 0.03701797 0.39913632] [0.66544248 0.96298203 0.60086368] [0.61716068 0.60924244 0.2099852 ] [0.38283932 0.39075756 0.7900148 ] [0.75796062 0.79190242 0.40222897] [0.24203938 0.20809758 0.59777103] [0.85385392 0.68488626 0.90569712] [0.14614608 0.31511374 0.09430288] [0.09728145 0.04560686 0.37729376] [0.90271855 0.95439314 0.62270624]] cellpar = Cell([[4.412177769842467, -1.3459822810150202, -2.008072558648208], [-0.8459067441788062, 3.3510646185393016, -1.710748795146481], [1.7688260650265308, 2.4807688039099105, 1.897635307789321]]) forces = [[ 3.96375406e-10 2.55123727e-09 8.62487976e-11] [-3.96375406e-10 -2.55123727e-09 -8.62487976e-11] [ 1.68897785e-10 -1.41215682e-09 2.62703108e-09] [-1.68897785e-10 1.41215682e-09 -2.62703108e-09] [ 1.23295255e-09 -2.72019207e-09 -1.28590954e-09] [-1.23295255e-09 2.72019207e-09 1.28590954e-09] [-3.46303788e-09 2.86757894e-09 -3.82493124e-09] [ 3.46303788e-09 -2.86757894e-09 3.82493124e-09] [-1.86061722e-10 4.19166170e-09 2.08532246e-09] [ 1.86061722e-10 -4.19166170e-09 -2.08532246e-09] [-7.44385390e-09 -1.62954839e-09 -6.12413141e-10] [ 7.44385390e-09 1.62954839e-09 6.12413141e-10] [ 1.83468045e-09 1.82065292e-09 -5.67463461e-09] [-1.83468045e-09 -1.82065292e-09 5.67463461e-09] [-5.34018245e-10 3.47245900e-10 -7.68493665e-10] [ 5.34018245e-10 -3.47245900e-10 7.68493665e-10] [ 2.28772242e-10 3.57489902e-09 -1.04824070e-09] [-2.28772242e-10 -3.57489902e-09 1.04824070e-09] [ 5.94901162e-09 4.09988578e-09 -9.01603825e-10] [-5.94901162e-09 -4.09988578e-09 9.01603825e-10] [-4.77673273e-10 -1.87071273e-09 3.58635478e-10] [ 4.77673273e-10 1.87071273e-09 -3.58635478e-10] [ 1.02740193e-09 6.00601470e-09 9.30043781e-10] [-1.02740193e-09 -6.00601470e-09 -9.30043781e-10] [-5.06022342e-09 -2.25884872e-09 -3.06217121e-09] [ 5.06022342e-09 2.25884872e-09 3.06217121e-09] [ 7.31190568e-09 -3.68588063e-09 2.49683258e-09] [-7.31190568e-09 3.68588063e-09 -2.49683258e-09] [-2.51281296e-09 5.86959543e-09 -2.19155744e-09] [ 2.51281296e-09 -5.86959543e-09 2.19155744e-09] [-2.79588393e-09 -5.29630243e-09 7.38318335e-10] [ 2.79588393e-09 5.29630243e-09 -7.38318335e-10] [ 4.65170369e-09 -9.64359838e-09 -2.84001453e-09] [-4.65170369e-09 9.64359838e-09 2.84001453e-09] [-3.60530542e-09 -7.54713979e-09 -4.55770756e-09] [ 3.60530542e-09 7.54713979e-09 4.55770756e-09] [ 6.43140577e-09 -3.57263866e-09 -1.62883082e-09] [-6.43140577e-09 3.57263866e-09 1.62883082e-09] [ 4.15203805e-09 -4.38602489e-09 -2.39576295e-09] [-4.15203805e-09 4.38602489e-09 2.39576295e-09] [ 6.79492817e-09 6.55944825e-09 4.35644172e-09] [-6.79492817e-09 -6.55944825e-09 -4.35644172e-09] [ 9.28355598e-10 -1.44475200e-09 6.65420577e-09] [-9.28355598e-10 1.44475200e-09 -6.65420577e-09] [-5.40051669e-09 4.11282814e-09 -5.69519745e-09] [ 5.40051669e-09 -4.11282814e-09 5.69519745e-09] [-3.92673614e-09 -1.40832347e-09 -3.91133704e-09] [ 3.92673614e-09 1.40832347e-09 3.91133704e-09] [ 3.18998300e-11 -1.45057036e-10 -2.92149840e-10] [-3.18998300e-11 1.45057036e-10 2.92149840e-10] [ 1.65462757e-09 -1.95597787e-09 2.62077526e-09] [-1.65462757e-09 1.95597787e-09 -2.62077526e-09]] stress = [-9.53642819e-11 6.09728308e-10 2.50734398e-10 -9.70662004e-11 1.96216297e-10 -1.77996547e-10] energy per atom = -51.65564714245469 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0