element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B8C6D7_mC92_15_2e_4f_2e2f_e3f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'y3', 'y4', 'y5', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.4873', '1.7257667', '0.95356592', '76.0083', '0.11423067', '0.55940419', '0.21477929', '0.46788215', '0.78828735', '0.30342109', '0.92802422', '0.95443443', '0.39011233', '0.82482742', '0.85910214', '0.40904559', '0.067581493', '0.82891989', '0.55910348', '0.67130908', '0.80991174', '0.11098933', '0.92793615', '0.61971467', '0.38508263', '0.89453229', '0.86077231', '0.40215415', '0.24676394', '0.6821827', '0.19057575', '0.87624842', '0.50303627', '0.13219159', '0.01278729', '0.62076908'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0. 0.88576933 0.25 ] [0. 0.44059581 0.25 ] [0.69657891 0.92802422 0.04556557] [0.60988767 0.82482742 0.14089786] [0.59095441 0.06758149 0.17108011] [0.44089652 0.67130908 0.19008826] [0. 0.78522071 0.25 ] [0. 0.53211785 0.25 ] [0.88901067 0.92793615 0.38028533] [0.61491737 0.89453229 0.13922769] [0. 0.21171265 0.25 ] [0.59784585 0.24676394 0.3178173 ] [0.80942425 0.87624842 0.49696373] [0.86780841 0.01278729 0.37923092]] spacegroup = 15 cell = [[8.4873, 0, 0], [0, 14.6471, 0], [1.9567846904197, 0, 7.8530809186802]] ========================================= Step Time Energy fmax BFGS: 0 18:37:57 -476.870910 105.7612 BFGS: 1 18:37:58 -567.430624 33.0558 BFGS: 2 18:37:59 -593.960412 37.9959 BFGS: 3 18:38:00 -597.244972 40.1502 BFGS: 4 18:38:01 -602.901136 37.2010 BFGS: 5 18:38:02 -606.169580 37.9086 BFGS: 6 18:38:03 -608.727715 18.8279 BFGS: 7 18:38:05 -616.605985 15.6117 BFGS: 8 18:38:07 -613.420816 35.8305 BFGS: 9 18:38:08 -615.386919 13.2521 BFGS: 10 18:38:09 -616.587754 12.8821 BFGS: 11 18:38:10 -614.317216 19.4609 BFGS: 12 18:38:12 -616.464272 10.0079 BFGS: 13 18:38:13 -618.080700 9.4740 BFGS: 14 18:38:14 -617.246447 10.9383 BFGS: 15 18:38:17 -621.864040 2.9960 BFGS: 16 18:38:19 -622.812106 2.8979 BFGS: 17 18:38:20 -624.366408 3.8796 BFGS: 18 18:38:22 -625.938019 5.5617 BFGS: 19 18:38:22 -627.519621 7.8931 BFGS: 20 18:38:23 -629.106557 10.3480 BFGS: 21 18:38:24 -630.695455 13.1458 BFGS: 22 18:38:25 -632.292929 16.4461 BFGS: 23 18:38:26 -633.915728 19.9904 BFGS: 24 18:38:26 -635.566232 23.8081 BFGS: 25 18:38:28 -637.322217 26.9811 BFGS: 26 18:38:28 -639.438144 32.7605 BFGS: 27 18:38:30 -641.314985 41.8520 BFGS: 28 18:38:31 -645.365144 46.0667 BFGS: 29 18:38:32 -651.704467 43.4312 BFGS: 30 18:38:33 -661.334851 47.6834 BFGS: 31 18:38:35 -674.592595 33.5400 BFGS: 32 18:38:37 -676.498179 79.4477 BFGS: 33 18:38:38 -692.757635 43.8548 BFGS: 34 18:38:39 -702.023614 44.1164 BFGS: 35 18:38:40 -711.339784 51.7975 BFGS: 36 18:38:41 -719.335782 52.2884 BFGS: 37 18:38:42 -727.336333 43.7823 BFGS: 38 18:38:43 -734.821908 40.8493 BFGS: 39 18:38:44 -742.122992 54.2689 BFGS: 40 18:38:44 -749.207098 69.3801 BFGS: 41 18:38:46 -755.769764 83.3380 BFGS: 42 18:38:46 -761.716149 91.2189 BFGS: 43 18:38:47 -767.692523 93.3759 BFGS: 44 18:38:47 -773.728458 93.5109 BFGS: 45 18:38:47 -779.811956 93.1024 BFGS: 46 18:38:48 -788.073769 88.0069 BFGS: 47 18:38:49 -796.139910 84.1800 BFGS: 48 18:38:50 -806.278812 81.0924 BFGS: 49 18:38:52 -818.330380 77.3586 BFGS: 50 18:38:53 -830.686954 73.8810 BFGS: 51 18:38:53 -841.924942 69.7659 BFGS: 52 18:38:53 -849.413405 62.5520 BFGS: 53 18:38:53 -863.427237 53.7155 BFGS: 54 18:38:53 -878.044919 44.7195 BFGS: 55 18:38:55 -891.436114 36.1821 BFGS: 56 18:38:55 -905.766543 33.3517 BFGS: 57 18:38:56 -918.555374 30.0368 BFGS: 58 18:38:57 -930.738458 35.4445 BFGS: 59 18:38:58 -941.845802 29.9489 BFGS: 60 18:38:59 -950.731637 31.0509 BFGS: 61 18:39:00 -959.349425 31.6230 BFGS: 62 18:39:01 -967.597103 32.0995 BFGS: 63 18:39:01 -975.604295 32.3590 BFGS: 64 18:39:02 -983.319783 32.4596 BFGS: 65 18:39:02 -991.039724 32.0119 BFGS: 66 18:39:04 -999.978799 30.6620 BFGS: 67 18:39:04 -1008.248050 32.3059 BFGS: 68 18:39:05 -1014.126727 32.5886 BFGS: 69 18:39:05 -1019.554368 29.4274 BFGS: 70 18:39:06 -1025.212750 28.2811 BFGS: 71 18:39:07 -1029.759504 20.6816 BFGS: 72 18:39:07 -1034.076280 21.1150 BFGS: 73 18:39:08 -1039.555406 19.6284 BFGS: 74 18:39:09 -1044.778267 18.9361 BFGS: 75 18:39:11 -1049.712997 20.3640 BFGS: 76 18:39:11 -1054.526302 21.9299 BFGS: 77 18:39:12 -1059.077833 23.2992 BFGS: 78 18:39:14 -1063.735718 24.2153 BFGS: 79 18:39:15 -1068.198424 23.3169 BFGS: 80 18:39:15 -1072.485796 18.5357 BFGS: 81 18:39:17 -1076.336520 19.1075 BFGS: 82 18:39:17 -1080.254759 21.8116 BFGS: 83 18:39:18 -1083.977263 24.8897 BFGS: 84 18:39:21 -1087.824560 28.6858 BFGS: 85 18:39:22 -1091.439197 40.8049 BFGS: 86 18:39:23 -1097.817723 25.1125 BFGS: 87 18:39:25 -1103.684347 25.6061 BFGS: 88 18:39:26 -1109.473015 26.2019 BFGS: 89 18:39:27 -1115.030956 25.2486 BFGS: 90 18:39:28 -1119.413352 26.4668 BFGS: 91 18:39:29 -1126.097166 24.9295 BFGS: 92 18:39:30 -1131.564954 24.0360 BFGS: 93 18:39:31 -1136.972542 22.8391 BFGS: 94 18:39:32 -1141.966149 24.6319 BFGS: 95 18:39:33 -1146.240450 29.5377 BFGS: 96 18:39:34 -1149.819841 33.8834 BFGS: 97 18:39:35 -1153.003383 37.8017 BFGS: 98 18:39:35 -1156.048801 41.5671 BFGS: 99 18:39:36 -1159.076270 45.4594 BFGS: 100 18:39:37 -1162.084262 49.4854 BFGS: 101 18:39:37 -1164.995288 53.1572 BFGS: 102 18:39:38 -1167.685817 55.9479 BFGS: 103 18:39:38 -1170.091342 57.3260 BFGS: 104 18:39:39 -1172.265396 57.3881 BFGS: 105 18:39:40 -1174.297707 56.8129 BFGS: 106 18:39:41 -1176.231059 55.7673 BFGS: 107 18:39:42 -1178.087280 54.6041 BFGS: 108 18:39:43 -1179.865603 53.2582 BFGS: 109 18:39:44 -1181.591581 51.9164 BFGS: 110 18:39:44 -1183.262192 50.3461 BFGS: 111 18:39:45 -1184.926227 48.7792 BFGS: 112 18:39:46 -1186.576307 47.0464 BFGS: 113 18:39:47 -1188.232352 45.3121 BFGS: 114 18:39:48 -1189.888054 43.6458 BFGS: 115 18:39:49 -1191.523970 41.9572 BFGS: 116 18:39:50 -1193.139349 40.3606 BFGS: 117 18:39:54 -1194.730159 40.8551 BFGS: 118 18:39:54 -1196.299650 41.3067 BFGS: 119 18:39:55 -1197.850598 41.7146 BFGS: 120 18:39:56 -1199.387645 42.0721 BFGS: 121 18:39:57 -1200.919135 42.3805 BFGS: 122 18:39:59 -1202.448307 42.6440 BFGS: 123 18:40:00 -1203.986855 42.8658 BFGS: 124 18:40:01 -1205.526064 43.0909 BFGS: 125 18:40:01 -1207.058697 43.3258 BFGS: 126 18:40:01 -1208.583712 43.5422 BFGS: 127 18:40:02 -1210.093914 43.7602 BFGS: 128 18:40:03 -1211.585588 43.8968 BFGS: 129 18:40:03 -1212.902166 44.2623 BFGS: 130 18:40:05 -1214.381653 44.4353 BFGS: 131 18:40:06 -1215.884975 44.7107 BFGS: 132 18:40:07 -1217.411039 45.4784 BFGS: 133 18:40:08 -1219.155818 44.9142 BFGS: 134 18:40:10 -1220.799995 44.6477 BFGS: 135 18:40:11 -1222.361999 44.4322 BFGS: 136 18:40:12 -1223.920341 44.1123 BFGS: 137 18:40:12 -1225.463796 44.9272 BFGS: 138 18:40:13 -1227.008215 45.9909 BFGS: 139 18:40:14 -1228.549135 47.0030 BFGS: 140 18:40:15 -1230.089321 47.9584 BFGS: 141 18:40:17 -1231.628544 48.9253 BFGS: 142 18:40:18 -1233.158576 49.8282 BFGS: 143 18:40:20 -1234.680798 50.6801 BFGS: 144 18:40:21 -1236.190538 51.4672 BFGS: 145 18:40:23 -1237.686891 52.1914 BFGS: 146 18:40:27 -1239.164752 52.8459 BFGS: 147 18:40:28 -1240.622332 53.4302 BFGS: 148 18:40:29 -1242.054693 53.9395 BFGS: 149 18:40:31 -1243.458415 54.3711 BFGS: 150 18:40:32 -1244.829585 54.7275 BFGS: 151 18:40:33 -1246.169612 55.0031 BFGS: 152 18:40:34 -1247.473808 55.2085 BFGS: 153 18:40:36 -1248.745174 55.3385 BFGS: 154 18:40:36 -1249.982740 55.3981 BFGS: 155 18:40:37 -1251.193231 55.3959 BFGS: 156 18:40:38 -1252.378486 55.3319 BFGS: 157 18:40:38 -1253.547763 55.2271 BFGS: 158 18:40:39 -1254.705247 55.0735 BFGS: 159 18:40:40 -1255.860696 54.8883 BFGS: 160 18:40:41 -1257.014982 54.6803 BFGS: 161 18:40:42 -1258.179236 54.4543 BFGS: 162 18:40:43 -1259.351612 54.1966 BFGS: 163 18:40:44 -1260.539407 53.9355 BFGS: 164 18:40:45 -1261.738016 53.6380 BFGS: 165 18:40:46 -1262.951669 53.3332 BFGS: 166 18:40:47 -1264.170806 52.9944 BFGS: 167 18:40:48 -1265.394432 52.6370 BFGS: 168 18:40:48 -1266.618047 52.2512 BFGS: 169 18:40:49 -1267.842521 51.8437 BFGS: 170 18:40:50 -1269.066729 51.4066 BFGS: 171 18:40:50 -1270.291201 50.9438 BFGS: 172 18:40:51 -1271.514829 50.4477 BFGS: 173 18:40:52 -1272.737153 49.9230 BFGS: 174 18:40:53 -1273.956443 49.3707 BFGS: 175 18:40:54 -1275.172092 48.7785 BFGS: 176 18:40:55 -1276.381163 48.1768 BFGS: 177 18:40:59 -1277.584391 47.5413 BFGS: 178 18:41:00 -1278.780882 46.8994 BFGS: 179 18:41:01 -1279.969318 46.2712 BFGS: 180 18:41:02 -1281.151716 45.6306 BFGS: 181 18:41:03 -1282.330172 45.0234 BFGS: 182 18:41:04 -1283.507229 44.4309 BFGS: 183 18:41:05 -1284.683929 43.8855 BFGS: 184 18:41:07 -1285.867072 43.3628 BFGS: 185 18:41:08 -1287.052627 42.8855 BFGS: 186 18:41:09 -1288.250880 42.4433 BFGS: 187 18:41:11 -1289.455040 42.0456 BFGS: 188 18:41:12 -1290.676602 41.6753 BFGS: 189 18:41:13 -1291.906025 41.3486 BFGS: 190 18:41:14 -1293.155695 41.0551 BFGS: 191 18:41:16 -1294.401443 40.7872 BFGS: 192 18:41:17 -1295.644435 40.5474 BFGS: 193 18:41:18 -1296.884579 40.3312 BFGS: 194 18:41:19 -1298.123677 40.1214 BFGS: 195 18:41:20 -1299.361317 39.9354 BFGS: 196 18:41:22 -1300.598698 39.7570 BFGS: 197 18:41:26 -1301.836075 39.6025 BFGS: 198 18:41:29 -1303.075558 39.4480 BFGS: 199 18:41:31 -1304.316441 39.3087 BFGS: 200 18:41:33 -1305.560164 39.1660 BFGS: 201 18:41:33 -1306.804723 39.0361 BFGS: 202 18:41:34 -1308.052840 38.9013 BFGS: 203 18:41:34 -1309.300575 38.7777 BFGS: 204 18:41:35 -1310.551110 38.6445 BFGS: 205 18:41:36 -1311.800903 38.5270 BFGS: 206 18:41:37 -1313.055756 38.4073 BFGS: 207 18:41:38 -1314.310644 38.2964 BFGS: 208 18:41:39 -1315.569936 38.1845 BFGS: 209 18:41:39 -1316.829786 38.0773 BFGS: 210 18:41:40 -1318.094189 37.9727 BFGS: 211 18:41:41 -1319.360270 37.8692 BFGS: 212 18:41:42 -1320.629834 37.7673 BFGS: 213 18:41:43 -1321.901776 37.6633 BFGS: 214 18:41:45 -1323.177595 37.5560 BFGS: 215 18:41:45 -1324.456247 37.4433 BFGS: 216 18:41:46 -1325.736620 37.3329 BFGS: 217 18:41:47 -1327.016185 37.2066 BFGS: 218 18:41:47 -1328.297404 37.0738 BFGS: 219 18:41:48 -1329.579970 36.9327 BFGS: 220 18:41:49 -1330.864027 36.7792 BFGS: 221 18:41:51 -1332.148442 36.6096 BFGS: 222 18:41:52 -1333.433322 36.4226 BFGS: 223 18:41:53 -1334.714933 36.2155 BFGS: 224 18:41:55 -1335.994026 35.9903 BFGS: 225 18:41:55 -1337.268720 35.7438 BFGS: 226 18:41:56 -1338.541330 35.4814 BFGS: 227 18:41:56 -1339.807882 35.1976 BFGS: 228 18:41:57 -1341.074575 34.9021 BFGS: 229 18:41:57 -1342.328057 34.5863 BFGS: 230 18:41:58 -1343.584275 34.2605 BFGS: 231 18:41:59 -1344.824873 33.9174 BFGS: 232 18:41:59 -1346.066854 33.5625 BFGS: 233 18:42:00 -1347.297633 33.1963 BFGS: 234 18:42:01 -1348.528617 32.8163 BFGS: 235 18:42:02 -1349.750972 32.4274 BFGS: 236 18:42:03 -1350.973322 32.0125 BFGS: 237 18:42:06 -1352.188716 31.5984 BFGS: 238 18:42:08 -1353.404998 31.1590 BFGS: 239 18:42:08 -1354.616214 30.7090 BFGS: 240 18:42:10 -1355.832332 30.2319 BFGS: 241 18:42:11 -1357.043611 29.7466 BFGS: 242 18:42:12 -1358.265433 29.2258 BFGS: 243 18:42:12 -1359.486176 28.6869 BFGS: 244 18:42:13 -1360.722851 28.1135 BFGS: 245 18:42:13 -1361.970110 27.5058 BFGS: 246 18:42:14 -1363.245110 26.8553 BFGS: 247 18:42:15 -1364.554963 26.1549 BFGS: 248 18:42:16 -1365.923303 25.4260 BFGS: 249 18:42:17 -1367.373317 24.6875 BFGS: 250 18:42:17 -1368.914917 24.0223 BFGS: 251 18:42:18 -1370.509463 23.4609 BFGS: 252 18:42:18 -1372.139929 23.0635 BFGS: 253 18:42:19 -1373.811834 22.7509 BFGS: 254 18:42:20 -1375.496137 22.5662 BFGS: 255 18:42:21 -1377.213424 22.4125 BFGS: 256 18:42:22 -1378.919819 22.3575 BFGS: 257 18:42:24 -1380.653987 22.2792 BFGS: 258 18:42:24 -1382.356999 22.2678 BFGS: 259 18:42:26 -1384.075358 22.2045 BFGS: 260 18:42:27 -1385.752954 22.1729 BFGS: 261 18:42:28 -1387.426680 22.0890 BFGS: 262 18:42:28 -1389.055546 22.0204 BFGS: 263 18:42:29 -1390.666474 21.9095 BFGS: 264 18:42:29 -1392.231717 21.8190 BFGS: 265 18:42:30 -1393.775641 21.6817 BFGS: 266 18:42:31 -1395.278800 21.5858 BFGS: 267 18:42:33 -1396.760561 21.4528 BFGS: 268 18:42:35 -1398.208207 21.3505 BFGS: 269 18:42:37 -1399.634608 21.2182 BFGS: 270 18:42:38 -1401.034657 21.1089 BFGS: 271 18:42:39 -1402.416780 20.9781 BFGS: 272 18:42:41 -1403.778009 20.8703 BFGS: 273 18:42:42 -1405.126298 20.7435 BFGS: 274 18:42:44 -1406.458817 20.6163 BFGS: 275 18:42:44 -1407.782602 20.4755 BFGS: 276 18:42:45 -1409.096059 20.3439 BFGS: 277 18:42:47 -1410.403339 20.1998 BFGS: 278 18:42:48 -1411.704197 20.0463 BFGS: 279 18:42:49 -1413.001605 19.8954 BFGS: 280 18:42:50 -1414.295872 19.7413 BFGS: 281 18:42:51 -1415.588441 19.5826 BFGS: 282 18:42:53 -1416.879801 19.4230 BFGS: 283 18:42:54 -1418.171119 19.2613 BFGS: 284 18:42:56 -1419.462681 19.1011 BFGS: 285 18:42:57 -1420.755046 18.9388 BFGS: 286 18:42:58 -1422.047881 18.7795 BFGS: 287 18:42:59 -1423.341690 18.6203 BFGS: 288 18:43:00 -1424.635238 18.4599 BFGS: 289 18:43:01 -1425.927908 18.3130 BFGS: 290 18:43:02 -1427.219124 18.1472 BFGS: 291 18:43:03 -1428.510343 18.0117 BFGS: 292 18:43:03 -1429.797833 17.8547 BFGS: 293 18:43:04 -1431.082383 17.7221 BFGS: 294 18:43:05 -1432.360724 17.5823 BFGS: 295 18:43:05 -1433.633291 17.4607 BFGS: 296 18:43:06 -1434.897497 17.3315 BFGS: 297 18:43:07 -1436.153613 17.2231 BFGS: 298 18:43:08 -1437.398393 17.1017 BFGS: 299 18:43:08 -1438.632721 16.9971 BFGS: 300 18:43:09 -1439.853448 16.8740 BFGS: 301 18:43:10 -1441.062097 16.7773 BFGS: 302 18:43:10 -1442.255636 16.6694 BFGS: 303 18:43:11 -1443.435505 16.5723 BFGS: 304 18:43:11 -1444.597974 16.4705 BFGS: 305 18:43:12 -1445.745411 16.3749 BFGS: 306 18:43:13 -1446.875723 16.2749 BFGS: 307 18:43:14 -1447.990146 16.1809 BFGS: 308 18:43:15 -1449.086905 16.0858 BFGS: 309 18:43:15 -1450.167998 16.0631 BFGS: 310 18:43:16 -1451.230683 16.0706 BFGS: 311 18:43:17 -1452.277847 16.0702 BFGS: 312 18:43:17 -1453.307850 16.2146 BFGS: 313 18:43:18 -1454.323098 16.5726 BFGS: 314 18:43:19 -1455.322472 16.9153 BFGS: 315 18:43:19 -1456.308840 17.2659 BFGS: 316 18:43:20 -1457.281511 17.5996 BFGS: 317 18:43:20 -1458.243256 17.9395 BFGS: 318 18:43:21 -1459.194090 18.2617 BFGS: 319 18:43:22 -1460.136867 18.5884 BFGS: 320 18:43:23 -1461.072184 18.8983 BFGS: 321 18:43:24 -1462.002698 19.2072 BFGS: 322 18:43:25 -1462.928589 19.5031 BFGS: 323 18:43:26 -1463.852366 19.7965 BFGS: 324 18:43:26 -1464.774769 20.0811 BFGS: 325 18:43:28 -1465.697198 20.3484 BFGS: 326 18:43:29 -1466.620244 20.6034 BFGS: 327 18:43:29 -1467.545031 20.8548 BFGS: 328 18:43:30 -1468.472933 21.2468 BFGS: 329 18:43:30 -1469.404948 21.7639 BFGS: 330 18:43:30 -1470.341766 22.2830 BFGS: 331 18:43:31 -1471.284972 22.8094 BFGS: 332 18:43:31 -1472.237988 23.3440 BFGS: 333 18:43:32 -1473.197176 23.8807 BFGS: 334 18:43:33 -1474.163703 24.4101 BFGS: 335 18:43:34 -1475.137204 24.9446 BFGS: 336 18:43:36 -1476.117570 25.4547 BFGS: 337 18:43:36 -1477.104264 25.9521 BFGS: 338 18:43:37 -1478.098626 26.4263 BFGS: 339 18:43:38 -1479.099904 26.8199 BFGS: 340 18:43:39 -1480.101916 27.2105 BFGS: 341 18:43:40 -1481.104707 27.5620 BFGS: 342 18:43:41 -1482.106795 27.8785 BFGS: 343 18:43:42 -1483.105845 28.1524 BFGS: 344 18:43:42 -1484.099939 28.3902 BFGS: 345 18:43:43 -1485.086951 28.5938 BFGS: 346 18:43:44 -1486.065741 28.7673 BFGS: 347 18:43:46 -1487.035374 28.9400 BFGS: 348 18:43:47 -1487.994186 29.1169 BFGS: 349 18:43:47 -1488.941723 29.3082 BFGS: 350 18:43:49 -1489.877344 29.4920 BFGS: 351 18:43:50 -1490.799510 29.6744 BFGS: 352 18:43:51 -1491.708395 29.8602 BFGS: 353 18:43:53 -1492.603159 30.0291 BFGS: 354 18:43:55 -1493.484794 30.1912 BFGS: 355 18:43:55 -1494.352083 30.3291 BFGS: 356 18:43:56 -1495.206495 30.4639 BFGS: 357 18:43:57 -1496.047406 30.5694 BFGS: 358 18:43:58 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18:53:46 -2012.980589 55.3318 BFGS: 1009 18:53:48 -2014.232366 55.2224 BFGS: 1010 18:53:49 -2015.515154 55.1286 BFGS: 1011 18:53:51 -2016.513587 54.8875 BFGS: 1012 18:53:51 -2017.525893 54.7460 BFGS: 1013 18:53:52 -2018.595836 54.5911 BFGS: 1014 18:53:52 -2019.692523 54.4188 BFGS: 1015 18:53:53 -2020.801953 54.2322 BFGS: 1016 18:53:54 -2021.923786 54.0294 BFGS: 1017 18:53:55 -2023.049068 53.8144 BFGS: 1018 18:53:56 -2024.173994 53.5875 BFGS: 1019 18:53:57 -2025.326322 53.3330 BFGS: 1020 18:53:57 -2026.488656 53.0566 BFGS: 1021 18:53:58 -2027.654706 52.7670 BFGS: 1022 18:53:59 -2028.828890 52.4570 BFGS: 1023 18:54:02 -2030.005004 52.1294 BFGS: 1024 18:54:03 -2031.182759 51.7830 BFGS: 1025 18:54:04 -2032.353033 51.4229 BFGS: 1026 18:54:05 -2033.522163 51.0437 BFGS: 1027 18:54:06 -2034.680598 50.6525 BFGS: 1028 18:54:07 -2035.824202 50.2472 BFGS: 1029 18:54:07 -2036.937933 49.8386 BFGS: 1030 18:54:10 -2038.022879 49.4216 BFGS: 1031 18:54:10 -2039.070172 49.0123 BFGS: 1032 18:54:11 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45.6295 BFGS: 1057 18:54:32 -2063.102595 45.8136 BFGS: 1058 18:54:33 -2064.081048 46.0047 BFGS: 1059 18:54:34 -2065.065338 46.1987 BFGS: 1060 18:54:35 -2066.056624 46.3934 BFGS: 1061 18:54:36 -2067.053369 46.5990 BFGS: 1062 18:54:37 -2068.056531 46.7914 BFGS: 1063 18:54:39 -2069.066475 46.9859 BFGS: 1064 18:54:39 -2069.996125 47.1719 BFGS: 1065 18:54:41 -2071.118131 47.2364 BFGS: 1066 18:54:42 -2072.240292 47.3018 BFGS: 1067 18:54:45 -2073.375128 47.3695 BFGS: 1068 18:54:47 -2074.522727 47.4444 BFGS: 1069 18:54:48 -2075.685168 47.5223 BFGS: 1070 18:54:50 -2076.860706 47.6228 BFGS: 1071 18:54:50 -2078.056512 47.7384 BFGS: 1072 18:54:50 -2079.269336 47.8952 BFGS: 1073 18:54:51 -2080.497331 48.0840 BFGS: 1074 18:54:52 -2081.735815 48.3269 BFGS: 1075 18:54:53 -2082.977445 48.6039 BFGS: 1076 18:54:54 -2084.133559 48.7862 BFGS: 1077 18:54:54 -2085.370576 49.1348 BFGS: 1078 18:54:55 -2086.603112 49.5516 BFGS: 1079 18:54:56 -2087.825449 50.0084 BFGS: 1080 18:54:56 -2089.032671 50.4861 BFGS: 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79.0221 BFGS: 1130 18:55:35 -2147.914226 80.1729 BFGS: 1131 18:55:36 -2148.972690 81.3297 BFGS: 1132 18:55:36 -2150.028608 82.4954 BFGS: 1133 18:55:38 -2151.079220 83.6491 BFGS: 1134 18:55:39 -2152.130094 84.8299 BFGS: 1135 18:55:40 -2153.137139 85.9465 BFGS: 1136 18:55:41 -2154.134959 87.0674 BFGS: 1137 18:55:42 -2155.195039 88.1582 BFGS: 1138 18:55:43 -2156.336170 89.2773 BFGS: 1139 18:55:44 -2157.503312 90.4181 BFGS: 1140 18:55:45 -2158.720817 91.5345 BFGS: 1141 18:55:47 -2159.953443 92.9054 BFGS: 1142 18:55:49 -2161.236021 93.9127 BFGS: 1143 18:55:50 -2162.389110 94.9043 BFGS: 1144 18:55:51 -2163.504224 95.8521 BFGS: 1145 18:55:52 -2164.628844 96.9654 BFGS: 1146 18:55:53 -2165.761256 97.8317 BFGS: 1147 18:55:53 -2166.891170 98.9367 BFGS: 1148 18:55:54 -2168.022144 99.7603 BFGS: 1149 18:55:54 -2169.151027 100.8338 BFGS: 1150 18:55:55 -2170.280756 101.6493 BFGS: 1151 18:55:57 -2171.408913 102.6677 BFGS: 1152 18:55:57 -2172.536140 103.5013 BFGS: 1153 18:55:59 -2173.662600 104.4600 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123.8190 BFGS: 1178 18:56:25 -2201.780371 124.6069 BFGS: 1179 18:56:27 -2202.885143 125.2630 BFGS: 1180 18:56:27 -2203.947579 126.0049 BFGS: 1181 18:56:28 -2204.947804 126.5675 BFGS: 1182 18:56:30 -2205.919637 127.2452 BFGS: 1183 18:56:31 -2206.853066 127.7467 BFGS: 1184 18:56:32 -2207.752655 128.3365 BFGS: 1185 18:56:33 -2208.620034 128.7959 BFGS: 1186 18:56:33 -2209.477620 129.3297 BFGS: 1187 18:56:34 -2210.322806 129.7888 BFGS: 1188 18:56:35 -2211.155742 130.2739 BFGS: 1189 18:56:36 -2211.982439 130.7226 BFGS: 1190 18:56:37 -2212.805949 131.1727 BFGS: 1191 18:56:38 -2213.620394 131.6178 BFGS: 1192 18:56:38 -2214.439601 132.0588 BFGS: 1193 18:56:39 -2215.253236 132.4923 BFGS: 1194 18:56:41 -2216.078059 132.9531 BFGS: 1195 18:56:43 -2216.916465 133.4271 BFGS: 1196 18:56:43 -2217.774174 133.9302 BFGS: 1197 18:56:45 -2218.654047 134.4623 BFGS: 1198 18:56:45 -2219.557801 135.0226 BFGS: 1199 18:56:46 -2220.489302 135.6335 BFGS: 1200 18:56:47 -2221.464304 136.2905 BFGS: 1201 18:56:48 -2222.483652 137.0185 BFGS: 1202 18:56:50 -2223.562933 137.8075 BFGS: 1203 18:56:51 -2224.700038 138.6770 BFGS: 1204 18:56:53 -2225.909893 139.6050 BFGS: 1205 18:56:53 -2227.184909 140.6042 BFGS: 1206 18:56:54 -2228.529254 141.6304 BFGS: 1207 18:56:56 -2229.911395 142.6898 BFGS: 1208 18:56:57 -2231.360813 143.7430 BFGS: 1209 18:56:57 -2232.826052 144.8124 BFGS: 1210 18:56:58 -2234.339199 145.8342 BFGS: 1211 18:56:59 -2235.855354 146.9016 BFGS: 1212 18:57:00 -2237.384141 147.8471 BFGS: 1213 18:57:01 -2238.914285 148.8971 BFGS: 1214 18:57:02 -2240.457646 149.7604 BFGS: 1215 18:57:03 -2241.998358 150.8071 BFGS: 1216 18:57:04 -2243.562589 151.5484 BFGS: 1217 18:57:05 -2245.113481 152.6173 BFGS: 1218 18:57:06 -2246.702149 153.2029 BFGS: 1219 18:57:07 -2248.265686 154.2894 BFGS: 1220 18:57:08 -2249.884693 154.7493 BFGS: 1221 18:57:09 -2251.477033 155.7426 BFGS: 1222 18:57:10 -2253.135144 156.1514 BFGS: 1223 18:57:11 -2254.780061 156.9609 BFGS: 1224 18:57:12 -2256.491340 157.3124 BFGS: 1225 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BFGS: 1249 18:57:37 -2310.004770 154.3512 BFGS: 1250 18:57:38 -2312.498184 153.8197 BFGS: 1251 18:57:39 -2315.022952 153.3880 BFGS: 1252 18:57:39 -2317.560845 152.7917 BFGS: 1253 18:57:40 -2320.133432 152.3092 BFGS: 1254 18:57:41 -2322.705820 151.6338 BFGS: 1255 18:57:42 -2325.318772 151.1191 BFGS: 1256 18:57:43 -2327.919895 150.3690 BFGS: 1257 18:57:44 -2330.572847 149.8352 BFGS: 1258 18:57:44 -2333.200743 149.0133 BFGS: 1259 18:57:45 -2335.891133 148.4501 BFGS: 1260 18:57:46 -2338.540563 147.5954 BFGS: 1261 18:57:47 -2341.238153 146.9913 BFGS: 1262 18:57:49 -2343.903060 146.1207 BFGS: 1263 18:57:50 -2346.601159 145.4491 BFGS: 1264 18:57:50 -2349.278507 144.5697 BFGS: 1265 18:57:52 -2351.970242 143.8518 BFGS: 1266 18:57:53 -2354.639246 142.9547 BFGS: 1267 18:57:54 -2357.298906 142.1771 BFGS: 1268 18:57:56 -2359.951815 141.2605 BFGS: 1269 18:57:57 -2362.570451 140.4178 BFGS: 1270 18:57:59 -2365.184437 139.4690 BFGS: 1271 18:58:00 -2367.750181 138.5721 BFGS: 1272 18:58:01 -2370.323227 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-2428.492483 142.0721 BFGS: 1297 18:58:28 -2431.008343 142.7989 BFGS: 1298 18:58:29 -2433.461435 142.9225 BFGS: 1299 18:58:30 -2435.987666 143.6421 BFGS: 1300 18:58:31 -2438.491688 143.5538 BFGS: 1301 18:58:32 -2441.030538 144.0928 BFGS: 1302 18:58:33 -2443.586389 143.9389 BFGS: 1303 18:58:34 -2446.139456 144.2308 BFGS: 1304 18:58:34 -2448.743319 144.0179 BFGS: 1305 18:58:35 -2451.338512 144.0774 BFGS: 1306 18:58:36 -2453.970338 143.7830 BFGS: 1307 18:58:36 -2456.598727 143.6357 BFGS: 1308 18:58:37 -2459.253800 143.2500 BFGS: 1309 18:58:38 -2461.916070 142.9225 BFGS: 1310 18:58:39 -2464.579935 142.4409 BFGS: 1311 18:58:39 -2467.251976 141.9595 BFGS: 1312 18:58:41 -2469.921890 141.3694 BFGS: 1313 18:58:42 -2472.579666 140.7664 BFGS: 1314 18:58:43 -2475.225046 140.0848 BFGS: 1315 18:58:43 -2477.847629 139.3777 BFGS: 1316 18:58:45 -2480.424849 138.6212 BFGS: 1317 18:58:45 -2482.956695 137.8439 BFGS: 1318 18:58:47 -2485.426639 137.0404 BFGS: 1319 18:58:49 -2487.812764 136.2368 BFGS: 1320 18:58:50 -2490.106999 135.4175 BFGS: 1321 18:58:51 -2492.301112 134.6066 BFGS: 1322 18:58:53 -2494.396917 133.7976 BFGS: 1323 18:58:54 -2496.170277 133.1051 BFGS: 1324 18:58:56 -2498.102527 132.3189 BFGS: 1325 18:58:56 -2500.189089 131.4616 BFGS: 1326 18:58:58 -2502.491502 130.5179 BFGS: 1327 18:58:58 -2504.693646 129.5483 BFGS: 1328 18:59:00 -2507.037819 128.5282 BFGS: 1329 18:59:02 -2509.331007 127.4710 BFGS: 1330 18:59:03 -2511.666285 126.3807 BFGS: 1331 18:59:04 -2514.039361 125.2225 BFGS: 1332 18:59:05 -2516.838473 123.9340 BFGS: 1333 18:59:06 -2519.422071 122.6074 BFGS: 1334 18:59:07 -2522.157430 121.1645 BFGS: 1335 18:59:08 -2525.187295 119.6028 BFGS: 1336 18:59:08 -2527.715723 118.4723 BFGS: 1337 18:59:09 -2529.718958 117.6130 BFGS: 1338 18:59:11 -2532.275825 116.2880 BFGS: 1339 18:59:12 -2534.641834 115.0526 BFGS: 1340 18:59:14 -2537.241522 113.6156 BFGS: 1341 18:59:15 -2539.837280 112.1076 BFGS: 1342 18:59:16 -2542.631169 110.4558 BFGS: 1343 18:59:17 -2545.493980 108.6835 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23.1248 BFGS: 2026 19:12:14 -3269.073355 22.7768 BFGS: 2027 19:12:14 -3269.114365 22.1666 BFGS: 2028 19:12:17 -3269.153556 21.8010 BFGS: 2029 19:12:19 -3269.198671 21.0027 BFGS: 2030 19:12:20 -3269.267454 20.6935 BFGS: 2031 19:12:21 -3269.380442 19.5359 BFGS: 2032 19:12:22 -3269.567317 20.0116 BFGS: 2033 19:12:23 -3269.662471 19.7586 BFGS: 2034 19:12:24 -3269.753285 20.0461 BFGS: 2035 19:12:25 -3269.851832 20.2598 BFGS: 2036 19:12:26 -3269.963461 20.5074 BFGS: 2037 19:12:28 -3270.093753 20.7408 BFGS: 2038 19:12:28 -3270.245408 20.9693 BFGS: 2039 19:12:30 -3270.425297 21.1827 BFGS: 2040 19:12:30 -3270.639804 21.3842 BFGS: 2041 19:12:32 -3270.896041 21.5720 BFGS: 2042 19:12:32 -3271.203583 21.7513 BFGS: 2043 19:12:34 -3271.571265 21.9204 BFGS: 2044 19:12:35 -3272.020176 22.0808 BFGS: 2045 19:12:36 -3272.575600 22.2236 BFGS: 2046 19:12:37 -3273.290765 22.3542 BFGS: 2047 19:12:38 -3274.283426 22.4586 BFGS: 2048 19:12:38 -3275.137673 22.4465 BFGS: 2049 19:12:40 -3275.899202 22.3262 BFGS: 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-3280.475888 20.9690 BFGS: 2075 19:13:07 -3280.536077 21.1731 BFGS: 2076 19:13:08 -3280.591171 21.1880 BFGS: 2077 19:13:10 -3280.627551 21.3496 BFGS: 2078 19:13:11 -3280.650795 21.3035 BFGS: 2079 19:13:13 -3280.663987 21.5827 BFGS: 2080 19:13:13 -3280.671109 21.3755 BFGS: 2081 19:13:15 -3280.696857 21.4744 BFGS: 2082 19:13:16 -3280.729470 21.2438 BFGS: 2083 19:13:17 -3280.777409 21.3476 BFGS: 2084 19:13:18 -3280.831831 21.4383 BFGS: 2085 19:13:19 -3280.914898 21.5398 BFGS: 2086 19:13:20 -3281.066630 21.6949 BFGS: 2087 19:13:22 -3281.362443 21.0482 BFGS: 2088 19:13:23 -3281.881428 20.2526 BFGS: 2089 19:13:27 -3282.354166 18.7050 BFGS: 2090 19:13:30 -3282.777760 17.8163 BFGS: 2091 19:13:31 -3283.234160 16.8555 BFGS: 2092 19:13:33 -3283.717045 16.0371 BFGS: 2093 19:13:33 -3284.246895 15.2178 BFGS: 2094 19:13:35 -3284.828798 14.3913 BFGS: 2095 19:13:37 -3285.448674 13.5858 BFGS: 2096 19:13:38 -3286.104514 12.7999 BFGS: 2097 19:13:39 -3286.790797 12.0299 BFGS: 2098 19:13:39 -3287.502994 11.2755 BFGS: 2099 19:13:40 -3288.237037 10.5233 BFGS: 2100 19:13:41 -3288.966461 9.8478 BFGS: 2101 19:13:43 -3289.724881 9.0703 BFGS: 2102 19:13:44 -3290.494104 8.2865 BFGS: 2103 19:13:45 -3291.265213 7.4347 BFGS: 2104 19:13:46 -3292.051739 6.4521 BFGS: 2105 19:13:47 -3292.850587 6.4022 BFGS: 2106 19:13:47 -3293.381199 6.4938 BFGS: 2107 19:13:49 -3293.547723 6.3030 BFGS: 2108 19:13:51 -3293.588679 6.6757 BFGS: 2109 19:13:53 -3293.633472 6.5048 BFGS: 2110 19:13:55 -3293.664178 6.3101 BFGS: 2111 19:13:56 -3293.671330 6.1849 BFGS: 2112 19:13:58 -3293.677825 6.0854 BFGS: 2113 19:13:59 -3293.681520 6.0359 BFGS: 2114 19:14:00 -3293.685852 6.0342 BFGS: 2115 19:14:01 -3293.687858 6.0451 BFGS: 2116 19:14:02 -3293.691233 6.1349 BFGS: 2117 19:14:03 -3293.693521 6.1410 BFGS: 2118 19:14:05 -3293.706145 6.1702 BFGS: 2119 19:14:06 -3293.723282 6.1400 BFGS: 2120 19:14:07 -3293.764207 6.2091 BFGS: 2121 19:14:09 -3293.842456 6.3829 BFGS: 2122 19:14:11 -3294.011231 6.6247 BFGS: 2123 19:14:12 -3294.345660 6.8565 BFGS: 2124 19:14:13 -3294.931746 7.4273 BFGS: 2125 19:14:14 -3295.712354 6.8582 BFGS: 2126 19:14:15 -3296.431370 6.1037 BFGS: 2127 19:14:16 -3296.797949 5.0491 BFGS: 2128 19:14:17 -3296.906066 6.1353 BFGS: 2129 19:14:18 -3296.940572 7.1554 BFGS: 2130 19:14:19 -3296.953553 8.0490 BFGS: 2131 19:14:21 -3296.957928 8.1840 BFGS: 2132 19:14:22 -3296.960313 8.1601 BFGS: 2133 19:14:24 -3296.961694 8.0843 BFGS: 2134 19:14:25 -3296.962506 8.0171 BFGS: 2135 19:14:26 -3296.963065 7.9688 BFGS: 2136 19:14:28 -3296.963583 7.9448 BFGS: 2137 19:14:29 -3296.964383 7.9355 BFGS: 2138 19:14:30 -3296.965989 7.9468 BFGS: 2139 19:14:31 -3296.969681 7.9869 BFGS: 2140 19:14:33 -3296.978553 8.0774 BFGS: 2141 19:14:34 -3297.000597 8.2479 BFGS: 2142 19:14:35 -3297.056128 8.5534 BFGS: 2143 19:14:36 -3297.182176 9.0011 BFGS: 2144 19:14:37 -3297.341739 9.3300 BFGS: 2145 19:14:38 -3297.534176 9.5831 BFGS: 2146 19:14:39 -3297.746750 9.7514 BFGS: 2147 19:14:40 -3297.977269 9.8709 BFGS: 2148 19:14:41 -3298.218107 9.9441 BFGS: 2149 19:14:42 -3298.470506 9.9822 BFGS: 2150 19:14:44 -3298.728276 9.9857 BFGS: 2151 19:14:44 -3298.989398 9.9495 BFGS: 2152 19:14:46 -3299.240074 9.9185 BFGS: 2153 19:14:47 -3299.498881 9.8677 BFGS: 2154 19:14:48 -3299.758462 9.7925 BFGS: 2155 19:14:49 -3300.015050 9.7027 BFGS: 2156 19:14:50 -3300.263839 9.5905 BFGS: 2157 19:14:51 -3300.506592 9.4931 BFGS: 2158 19:14:52 -3300.747461 9.3802 BFGS: 2159 19:14:52 -3300.981176 9.2573 BFGS: 2160 19:14:54 -3301.199991 9.1386 BFGS: 2161 19:14:55 -3301.417029 9.0154 BFGS: 2162 19:14:57 -3301.631959 8.8827 BFGS: 2163 19:14:58 -3301.839824 8.7408 BFGS: 2164 19:14:59 -3302.041703 8.5967 BFGS: 2165 19:15:00 -3302.236134 8.4488 BFGS: 2166 19:15:02 -3302.423437 8.2996 BFGS: 2167 19:15:03 -3302.600123 8.1542 BFGS: 2168 19:15:04 -3302.769535 8.0129 BFGS: 2169 19:15:04 -3302.934122 7.8677 BFGS: 2170 19:15:05 -3303.090701 7.7196 BFGS: 2171 19:15:06 -3303.241681 7.5715 BFGS: 2172 19:15:08 -3303.383921 7.4188 BFGS: 2173 19:15:09 -3303.520744 7.2708 BFGS: 2174 19:15:09 -3303.648694 7.1019 BFGS: 2175 19:15:10 -3303.769935 6.9736 BFGS: 2176 19:15:11 -3303.882292 6.8356 BFGS: 2177 19:15:11 -3303.993299 6.6930 BFGS: 2178 19:15:12 -3304.093017 6.5534 BFGS: 2179 19:15:13 -3304.189073 6.4161 BFGS: 2180 19:15:14 -3304.276811 6.2831 BFGS: 2181 19:15:14 -3304.359752 6.1536 BFGS: 2182 19:15:16 -3304.437831 6.0245 BFGS: 2183 19:15:18 -3304.510559 5.8927 BFGS: 2184 19:15:19 -3304.577643 5.7611 BFGS: 2185 19:15:20 -3304.639437 5.6296 BFGS: 2186 19:15:22 -3304.696275 5.4895 BFGS: 2187 19:15:23 -3304.746916 5.3669 BFGS: 2188 19:15:23 -3304.792706 5.2444 BFGS: 2189 19:15:24 -3304.833472 5.1226 BFGS: 2190 19:15:26 -3304.869340 5.0023 BFGS: 2191 19:15:27 -3304.900654 4.8836 BFGS: 2192 19:15:28 -3304.927197 4.7711 BFGS: 2193 19:15:29 -3304.949878 4.6564 BFGS: 2194 19:15:30 -3304.967680 4.7379 BFGS: 2195 19:15:31 -3304.981714 4.8856 BFGS: 2196 19:15:32 -3304.991734 5.0434 BFGS: 2197 19:15:33 -3304.998331 5.1772 BFGS: 2198 19:15:33 -3305.001693 5.3401 BFGS: 2199 19:15:35 -3305.002887 5.4046 BFGS: 2200 19:15:35 -3305.003304 5.4498 BFGS: 2201 19:15:37 -3305.003727 5.4457 BFGS: 2202 19:15:38 -3305.004118 5.3841 BFGS: 2203 19:15:40 -3305.004299 5.3241 BFGS: 2204 19:15:40 -3305.004383 5.2756 BFGS: 2205 19:15:41 -3305.004435 5.2470 BFGS: 2206 19:15:43 -3305.004464 5.2256 BFGS: 2207 19:15:44 -3305.004481 5.2182 BFGS: 2208 19:15:45 -3305.004490 5.2128 BFGS: 2209 19:15:45 -3305.004495 5.2112 BFGS: 2210 19:15:46 -3305.004497 5.2088 BFGS: 2211 19:15:47 -3305.004499 5.2065 BFGS: 2212 19:15:48 -3305.004500 5.2044 BFGS: 2213 19:15:49 -3305.004501 5.2021 BFGS: 2214 19:15:51 -3305.004501 5.2012 BFGS: 2215 19:15:51 -3305.004501 5.2002 BFGS: 2216 19:15:52 -3305.004501 5.2001 BFGS: 2217 19:15:54 -3305.004502 5.2001 BFGS: 2218 19:15:55 -3305.004502 5.2002 BFGS: 2219 19:15:56 -3305.004502 5.2003 BFGS: 2220 19:15:58 -3305.004502 5.2003 BFGS: 2221 19:15:59 -3305.004502 5.2003 BFGS: 2222 19:16:00 -3305.004502 5.2000 BFGS: 2223 19:16:02 -3305.004503 5.1994 BFGS: 2224 19:16:03 -3305.004505 5.1980 BFGS: 2225 19:16:04 -3305.004511 5.1956 BFGS: 2226 19:16:06 -3305.004525 5.1910 BFGS: 2227 19:16:07 -3305.004563 5.1831 BFGS: 2228 19:16:08 -3305.004657 5.1696 BFGS: 2229 19:16:09 -3305.004898 5.1475 BFGS: 2230 19:16:10 -3305.005503 5.1125 BFGS: 2231 19:16:12 -3305.007013 5.0594 BFGS: 2232 19:16:14 -3305.010725 4.9835 BFGS: 2233 19:16:15 -3305.019699 4.8838 BFGS: 2234 19:16:16 -3305.040942 4.7690 BFGS: 2235 19:16:17 -3305.090063 4.6658 BFGS: 2236 19:16:18 -3305.200539 4.6046 BFGS: 2237 19:16:20 -3305.311761 4.6409 BFGS: 2238 19:16:22 -3305.447267 4.6867 BFGS: 2239 19:16:24 -3305.600117 4.7184 BFGS: 2240 19:16:25 -3305.767347 4.7343 BFGS: 2241 19:16:27 -3305.978002 4.7349 BFGS: 2242 19:16:28 -3306.200297 4.7273 BFGS: 2243 19:16:29 -3306.496210 4.7109 BFGS: 2244 19:16:30 -3306.806999 4.6901 BFGS: 2245 19:16:30 -3307.190987 4.6384 BFGS: 2246 19:16:31 -3307.780354 4.5882 BFGS: 2247 19:16:33 -3308.476371 4.5151 BFGS: 2248 19:16:35 -3309.303164 4.4332 BFGS: 2249 19:16:36 -3310.314433 4.3431 BFGS: 2250 19:16:37 -3311.424834 4.4979 BFGS: 2251 19:16:38 -3312.392614 4.4874 BFGS: 2252 19:16:40 -3312.942716 4.3185 BFGS: 2253 19:16:43 -3313.277034 4.0823 BFGS: 2254 19:16:44 -3313.641162 3.7019 BFGS: 2255 19:16:46 -3313.836198 3.4106 BFGS: 2256 19:16:46 -3314.206333 2.7230 BFGS: 2257 19:16:47 -3314.306417 2.4333 BFGS: 2258 19:16:49 -3314.514519 1.6322 BFGS: 2259 19:16:49 -3314.558742 1.4591 BFGS: 2260 19:16:51 -3314.604000 1.4093 BFGS: 2261 19:16:54 -3314.614287 1.3279 BFGS: 2262 19:16:55 -3314.614692 1.3269 BFGS: 2263 19:16:57 -3314.614961 1.3110 BFGS: 2264 19:16:59 -3314.615120 1.2990 BFGS: 2265 19:17:01 -3314.615188 1.2986 BFGS: 2266 19:17:02 -3314.615265 1.3051 BFGS: 2267 19:17:03 -3314.615297 1.3126 BFGS: 2268 19:17:04 -3314.615317 1.3201 BFGS: 2269 19:17:05 -3314.615326 1.3244 BFGS: 2270 19:17:06 -3314.615331 1.3285 BFGS: 2271 19:17:07 -3314.615332 1.3290 BFGS: 2272 19:17:08 -3314.615333 1.3291 BFGS: 2273 19:17:08 -3314.615333 1.3288 BFGS: 2274 19:17:10 -3314.615333 1.3286 BFGS: 2275 19:17:11 -3314.615333 1.3286 BFGS: 2276 19:17:11 -3314.615333 1.3286 BFGS: 2277 19:17:12 -3314.615333 1.3286 BFGS: 2278 19:17:13 -3314.615333 1.3287 BFGS: 2279 19:17:14 -3314.615333 1.3287 BFGS: 2280 19:17:15 -3314.615333 1.3287 BFGS: 2281 19:17:16 -3314.615333 1.3287 BFGS: 2282 19:17:16 -3314.615333 1.3287 BFGS: 2283 19:17:18 -3314.615333 1.3287 BFGS: 2284 19:17:19 -3314.615333 1.3287 BFGS: 2285 19:17:20 -3314.615333 1.3287 BFGS: 2286 19:17:22 -3314.615333 1.3287 BFGS: 2287 19:17:22 -3314.615333 1.3288 BFGS: 2288 19:17:23 -3314.615333 1.3288 BFGS: 2289 19:17:25 -3314.615333 1.3289 BFGS: 2290 19:17:27 -3314.615333 1.3291 BFGS: 2291 19:17:29 -3314.615334 1.3294 BFGS: 2292 19:17:30 -3314.615335 1.3300 BFGS: 2293 19:17:32 -3314.615338 1.3308 BFGS: 2294 19:17:34 -3314.615347 1.3323 BFGS: 2295 19:17:36 -3314.615370 1.3348 BFGS: 2296 19:17:37 -3314.615429 1.3390 BFGS: 2297 19:17:38 -3314.615585 1.3461 BFGS: 2298 19:17:39 -3314.615992 1.3579 BFGS: 2299 19:17:40 -3314.617057 1.3777 BFGS: 2300 19:17:42 -3314.619833 1.4107 BFGS: 2301 19:17:43 -3314.627049 1.4654 BFGS: 2302 19:17:45 -3314.645587 1.5538 BFGS: 2303 19:17:47 -3314.691685 1.6858 BFGS: 2304 19:17:49 -3314.780699 1.7976 BFGS: 2305 19:17:50 -3314.901783 1.8536 BFGS: 2306 19:17:50 -3315.037110 1.8912 BFGS: 2307 19:17:52 -3315.178408 1.6356 BFGS: 2308 19:17:53 -3315.284649 1.1140 BFGS: 2309 19:17:53 -3315.339438 0.2903 BFGS: 2310 19:17:54 -3315.344510 0.0745 BFGS: 2311 19:17:55 -3315.344963 0.0566 BFGS: 2312 19:17:56 -3315.345015 0.0161 BFGS: 2313 19:17:57 -3315.345022 0.0096 BFGS: 2314 19:17:59 -3315.345024 0.0034 BFGS: 2315 19:18:00 -3315.345024 0.0013 BFGS: 2316 19:18:02 -3315.345024 0.0005 BFGS: 2317 19:18:03 -3315.345024 0.0002 BFGS: 2318 19:18:04 -3315.345024 0.0001 BFGS: 2319 19:18:04 -3315.345024 0.0000 BFGS: 2320 19:18:05 -3315.345024 0.0000 BFGS: 2321 19:18:06 -3315.345024 0.0000 BFGS: 2322 19:18:07 -3315.345024 0.0000 BFGS: 2323 19:18:10 -3315.345024 0.0000 BFGS: 2324 19:18:10 -3315.345024 0.0000 BFGS: 2325 19:18:12 -3315.345024 0.0000 BFGS: 2326 19:18:13 -3315.345024 0.0000 BFGS: 2327 19:18:14 -3315.345024 0.0000 Minimization converged after 2327 steps. Maximum force component: 7.233181550242439e-09 eV/Angstrom Maximum stress component: 8.01455349993615e-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', 'N', 'N', 'N', 'N', 'N', 'N', '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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.76882407e-18 3.79672611e-02 2.50000000e-01] [5.00000000e-01 5.37967261e-01 2.50000000e-01] [1.00000000e+00 9.62032739e-01 7.50000000e-01] [5.00000000e-01 4.62032739e-01 7.50000000e-01] [1.00000000e+00 5.97100833e-01 2.50000000e-01] [5.00000000e-01 9.71008333e-02 2.50000000e-01] [1.00000000e+00 4.02899167e-01 7.50000000e-01] [5.00000000e-01 9.02899167e-01 7.50000000e-01] [9.73012805e-01 9.86822199e-01 4.66539524e-02] [2.69871946e-02 9.86822199e-01 4.53346048e-01] [4.73012805e-01 4.86822199e-01 4.66539524e-02] [5.26987195e-01 4.86822199e-01 4.53346048e-01] [2.69871946e-02 1.31778015e-02 9.53346048e-01] [9.73012805e-01 1.31778015e-02 5.46653952e-01] [5.26987195e-01 5.13177801e-01 9.53346048e-01] [4.73012805e-01 5.13177801e-01 5.46653952e-01] [3.96201842e-01 9.66596285e-03 2.19257304e-01] [6.03798158e-01 9.66596285e-03 2.80742696e-01] [8.96201842e-01 5.09665963e-01 2.19257304e-01] [1.03798158e-01 5.09665963e-01 2.80742696e-01] [6.03798158e-01 9.90334037e-01 7.80742696e-01] [3.96201842e-01 9.90334037e-01 7.19257304e-01] [1.03798158e-01 4.90334037e-01 7.80742696e-01] [8.96201842e-01 4.90334037e-01 7.19257304e-01] [5.19944161e-01 1.13235143e-01 4.29777264e-01] [4.80055839e-01 1.13235143e-01 7.02227357e-02] [1.99441612e-02 6.13235143e-01 4.29777264e-01] [9.80055839e-01 6.13235143e-01 7.02227357e-02] [4.80055839e-01 8.86764857e-01 5.70222736e-01] [5.19944161e-01 8.86764857e-01 9.29777264e-01] [9.80055839e-01 3.86764857e-01 5.70222736e-01] [1.99441612e-02 3.86764857e-01 9.29777264e-01] [7.12636245e-01 8.09017360e-01 1.51901211e-01] [2.87363755e-01 8.09017360e-01 3.48098789e-01] [2.12636245e-01 3.09017360e-01 1.51901211e-01] [7.87363755e-01 3.09017360e-01 3.48098789e-01] [2.87363755e-01 1.90982640e-01 8.48098789e-01] [7.12636245e-01 1.90982640e-01 6.51901211e-01] [7.87363755e-01 6.90982640e-01 8.48098789e-01] [2.12636245e-01 6.90982640e-01 6.51901211e-01] [1.00000000e+00 8.40795163e-01 2.50000000e-01] [5.00000000e-01 3.40795163e-01 2.50000000e-01] [1.00000000e+00 1.59204837e-01 7.50000000e-01] [5.00000000e-01 6.59204837e-01 7.50000000e-01] [1.00000000e+00 7.21065001e-01 2.50000000e-01] [5.00000000e-01 2.21065001e-01 2.50000000e-01] [1.00000000e+00 2.78934999e-01 7.50000000e-01] [5.00000000e-01 7.78934999e-01 7.50000000e-01] [6.89509568e-01 3.29971246e-02 4.37304726e-01] [3.10490432e-01 3.29971246e-02 6.26952738e-02] [1.89509568e-01 5.32997125e-01 4.37304726e-01] [8.10490432e-01 5.32997125e-01 6.26952738e-02] [3.10490432e-01 9.67002875e-01 5.62695274e-01] [6.89509568e-01 9.67002875e-01 9.37304726e-01] [8.10490432e-01 4.67002875e-01 5.62695274e-01] [1.89509568e-01 4.67002875e-01 9.37304726e-01] [6.64474104e-01 9.56031605e-01 1.55063989e-01] [3.35525896e-01 9.56031605e-01 3.44936011e-01] [1.64474104e-01 4.56031605e-01 1.55063989e-01] [8.35525896e-01 4.56031605e-01 3.44936011e-01] [3.35525896e-01 4.39683950e-02 8.44936011e-01] [6.64474104e-01 4.39683950e-02 6.55063989e-01] [8.35525896e-01 5.43968395e-01 8.44936011e-01] [1.64474104e-01 5.43968395e-01 6.55063989e-01] [1.00000000e+00 3.57351456e-01 2.50000000e-01] [5.00000000e-01 8.57351456e-01 2.50000000e-01] [1.00000000e+00 6.42648544e-01 7.50000000e-01] [5.00000000e-01 1.42648544e-01 7.50000000e-01] [6.81951496e-01 3.64469232e-01 4.63538528e-01] [3.18048504e-01 3.64469232e-01 3.64614725e-02] [1.81951496e-01 8.64469232e-01 4.63538528e-01] [8.18048504e-01 8.64469232e-01 3.64614725e-02] [3.18048504e-01 6.35530768e-01 5.36461472e-01] [6.81951496e-01 6.35530768e-01 9.63538528e-01] [8.18048504e-01 1.35530768e-01 5.36461472e-01] [1.81951496e-01 1.35530768e-01 9.63538528e-01] [8.38070605e-01 9.33294105e-01 3.51997373e-01] [1.61929395e-01 9.33294105e-01 1.48002627e-01] [3.38070605e-01 4.33294105e-01 3.51997373e-01] [6.61929395e-01 4.33294105e-01 1.48002627e-01] [1.61929395e-01 6.67058952e-02 6.48002627e-01] [8.38070605e-01 6.67058952e-02 8.51997373e-01] [6.61929395e-01 5.66705895e-01 6.48002627e-01] [3.38070605e-01 5.66705895e-01 8.51997373e-01] [8.04006031e-01 9.34661595e-01 5.53845614e-01] [1.95993969e-01 9.34661595e-01 9.46154386e-01] [3.04006031e-01 4.34661595e-01 5.53845614e-01] [6.95993969e-01 4.34661595e-01 9.46154386e-01] [1.95993969e-01 6.53384054e-02 4.46154386e-01] [8.04006031e-01 6.53384054e-02 5.38456136e-02] [6.95993969e-01 5.65338405e-01 4.46154386e-01] [3.04006031e-01 5.65338405e-01 5.38456136e-02]] cellpar = Cell([[2.543053046695569, -5.504537522067885e-16, -0.17297816859762938], [-2.0548681389074463e-15, 11.3293118057073, 7.096514629400309e-15], [0.40963052237356834, 2.9374586869398315e-15, 6.070113955239649]]) forces = [[-3.68520204e-25 2.03134352e-09 1.27117792e-24] [-3.68602928e-25 2.03134352e-09 1.26995207e-24] [ 3.68735624e-25 -2.03134352e-09 -1.27180831e-24] [ 3.68180697e-25 -2.03134352e-09 -1.27238630e-24] [-3.21246948e-25 1.77152427e-09 1.10967159e-24] [-3.21280339e-25 1.77152427e-09 1.10965462e-24] [ 3.21328486e-25 -1.77152427e-09 -1.10965789e-24] [ 3.21312437e-25 -1.77152427e-09 -1.10965680e-24] [-2.44969221e-09 -2.45042301e-10 -3.43168108e-11] [ 2.44969221e-09 -2.45042301e-10 3.43168108e-11] [-2.44969221e-09 -2.45042301e-10 -3.43168108e-11] [ 2.44969221e-09 -2.45042301e-10 3.43168108e-11] [ 2.44969221e-09 2.45042301e-10 3.43168108e-11] [-2.44969221e-09 2.45042301e-10 -3.43168108e-11] [ 2.44969221e-09 2.45042301e-10 3.43168108e-11] [-2.44969221e-09 2.45042301e-10 -3.43168108e-11] [ 2.13572828e-09 -2.73703341e-09 -2.34097411e-11] [-2.13572828e-09 -2.73703341e-09 2.34097411e-11] [ 2.13572828e-09 -2.73703341e-09 -2.34097411e-11] [-2.13572828e-09 -2.73703341e-09 2.34097411e-11] [-2.13572828e-09 2.73703341e-09 2.34097411e-11] [ 2.13572828e-09 2.73703341e-09 -2.34097411e-11] [-2.13572828e-09 2.73703341e-09 2.34097411e-11] [ 2.13572828e-09 2.73703341e-09 -2.34097411e-11] [-5.23740618e-09 1.32949685e-09 -1.27975790e-09] [ 5.23740618e-09 1.32949685e-09 1.27975790e-09] [-5.23740618e-09 1.32949685e-09 -1.27975790e-09] [ 5.23740618e-09 1.32949685e-09 1.27975790e-09] [ 5.23740618e-09 -1.32949685e-09 1.27975790e-09] [-5.23740618e-09 -1.32949685e-09 -1.27975790e-09] [ 5.23740618e-09 -1.32949685e-09 1.27975790e-09] [-5.23740618e-09 -1.32949685e-09 -1.27975790e-09] [ 2.34679287e-11 1.32986121e-09 8.19851430e-10] [-2.34679287e-11 1.32986121e-09 -8.19851430e-10] [ 2.34679287e-11 1.32986121e-09 8.19851430e-10] [-2.34679287e-11 1.32986121e-09 -8.19851430e-10] [-2.34679287e-11 -1.32986121e-09 -8.19851430e-10] [ 2.34679287e-11 -1.32986121e-09 8.19851430e-10] [-2.34679287e-11 -1.32986121e-09 -8.19851430e-10] [ 2.34679287e-11 -1.32986121e-09 8.19851430e-10] [-4.61793455e-25 2.54605244e-09 1.59480988e-24] [-4.61787436e-25 2.54605244e-09 1.59480947e-24] [ 4.61919261e-25 -2.54605244e-09 -1.59485692e-24] [ 4.62051530e-25 -2.54605244e-09 -1.59480819e-24] [-2.91706191e-25 1.60828604e-09 1.00738762e-24] [-2.91702179e-25 1.60828604e-09 1.00738735e-24] [ 2.91706191e-25 -1.60828604e-09 -1.00738762e-24] [ 2.91702179e-25 -1.60828604e-09 -1.00738735e-24] [ 4.00556601e-09 4.15792816e-09 1.03534476e-09] [-4.00556601e-09 4.15792816e-09 -1.03534476e-09] [ 4.00556601e-09 4.15792816e-09 1.03534476e-09] [-4.00556601e-09 4.15792816e-09 -1.03534476e-09] [-4.00556601e-09 -4.15792816e-09 -1.03534476e-09] [ 4.00556601e-09 -4.15792816e-09 1.03534476e-09] [-4.00556601e-09 -4.15792816e-09 -1.03534476e-09] [ 4.00556601e-09 -4.15792816e-09 1.03534476e-09] [ 3.41285577e-09 3.82793555e-09 -2.40067199e-09] [-3.41285577e-09 3.82793555e-09 2.40067199e-09] [ 3.41285577e-09 3.82793555e-09 -2.40067199e-09] [-3.41285577e-09 3.82793555e-09 2.40067199e-09] [-3.41285577e-09 -3.82793555e-09 2.40067199e-09] [ 3.41285577e-09 -3.82793555e-09 -2.40067199e-09] [-3.41285577e-09 -3.82793555e-09 2.40067199e-09] [ 3.41285577e-09 -3.82793555e-09 -2.40067199e-09] [ 1.31179898e-24 -7.23318155e-09 -4.53075003e-24] [ 1.31186318e-24 -7.23318155e-09 -4.53075439e-24] [-1.31186318e-24 7.23318155e-09 4.53075439e-24] [-1.31179898e-24 7.23318155e-09 4.53075003e-24] [-1.83382404e-10 6.48363019e-10 2.60420436e-09] [ 1.83382404e-10 6.48363019e-10 -2.60420436e-09] [-1.83382404e-10 6.48363019e-10 2.60420436e-09] [ 1.83382404e-10 6.48363019e-10 -2.60420436e-09] [ 1.83382404e-10 -6.48363019e-10 -2.60420436e-09] [-1.83382404e-10 -6.48363019e-10 2.60420436e-09] [ 1.83382404e-10 -6.48363019e-10 -2.60420436e-09] [-1.83382404e-10 -6.48363019e-10 2.60420436e-09] [-1.22194632e-09 -2.32983436e-09 -3.62025176e-09] [ 1.22194632e-09 -2.32983436e-09 3.62025176e-09] [-1.22194632e-09 -2.32983436e-09 -3.62025176e-09] [ 1.22194632e-09 -2.32983436e-09 3.62025176e-09] [ 1.22194632e-09 2.32983436e-09 3.62025176e-09] [-1.22194632e-09 2.32983436e-09 -3.62025176e-09] [ 1.22194632e-09 2.32983436e-09 3.62025176e-09] [-1.22194632e-09 2.32983436e-09 -3.62025176e-09] [ 5.13074287e-10 -2.88322498e-09 2.53089671e-09] [-5.13074287e-10 -2.88322498e-09 -2.53089671e-09] [ 5.13074287e-10 -2.88322498e-09 2.53089671e-09] [-5.13074287e-10 -2.88322498e-09 -2.53089671e-09] [-5.13074287e-10 2.88322498e-09 -2.53089671e-09] [ 5.13074287e-10 2.88322498e-09 2.53089671e-09] [-5.13074287e-10 2.88322498e-09 -2.53089671e-09] [ 5.13074287e-10 2.88322498e-09 2.53089671e-09]] stress = [ 8.01455350e-10 -5.93096552e-10 -4.30758701e-10 5.28574740e-25 2.00072986e-10 -2.74192915e-26] energy per atom = -36.03635895712237 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0