element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A4B9CD4_mP72_14_4e_9e_e_4e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6394', '1.8218073', '2.2157676', '108.1631', '0.79317331', '0.20853604', '0.47503088', '0.20714692', '0.99928478', '0.85382042', '0.75431831', '0.96486028', '0.7588016', '0.076943116', '0.17491227', '0.52265402', '0.35605869', '0.070859083', '0.86332201', '0.78903225', '0.88258716', '0.71003281', '0.73557778', '0.93025425', '0.83876265', '0.58439689', '0.015951703', '0.71028062', '0.24519604', '0.91122881', '0.81237345', '0.19146939', '0.97431945', '0.93661898', '0.99687717', '0.0865515', '0.70658485', '0.92480525', '0.13831092', '0.82341719', '0.46404074', '0.18781153', '0.50384983', '0.96824601', '0.056814641', '0.78290671', '0.15482009', '0.11217287', '0.6128626', '0.20761779', '0.2184025', '0.46323343', '0.71024745', '0.2738228', '0.38782726', '0.66187879', '0.16414684', '0.53695127'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.84311155 0.20853604 0.31814243] [0.49950608 0.99928478 0.3533265 ] [0.23671511 0.96486028 0.99551671] [0.03163508 0.17491227 0.5542891 ] [0.62941467 0.07085908 0.49273668] [0.36896663 0.88258716 0.07899944] [0.05805248 0.93025425 0.89681513] [0.16383565 0.0159517 0.87411627] [0.62044914 0.91122881 0.43282259] [0.31823143 0.97431945 0.25485041] [0.58370747 0.0865515 0.29029232] [0.27797087 0.13831092 0.10138806] [0.45634108 0.18781153 0.96019091] [0.40243259 0.05681464 0.1853393 ] [0.92909489 0.11217287 0.54195749] [0.28115093 0.2184025 0.74438436] [0.93459293 0.2738228 0.32242019] [0.58797625 0.16414684 0.12492752]] spacegroup = 14 cell = [[12.0004, 0, 0], [0, 10.2739, 0], [-12.820068951363, 0, 5.5795134772046]] ========================================= Step Time Energy fmax BFGS: 0 22:08:32 -294.084329 46.3424 BFGS: 1 22:08:33 -311.058214 12.2246 BFGS: 2 22:08:34 -316.162592 15.0701 BFGS: 3 22:08:36 -320.721581 12.5011 BFGS: 4 22:08:38 -322.083575 22.0742 BFGS: 5 22:08:39 -324.333308 8.1074 BFGS: 6 22:08:40 -318.585998 33.3623 BFGS: 7 22:08:41 -325.841074 3.5970 BFGS: 8 22:08:42 -326.765589 4.4429 BFGS: 9 22:08:43 -327.641236 5.9469 BFGS: 10 22:08:43 -328.145755 5.2607 BFGS: 11 22:08:44 -328.596390 3.0956 BFGS: 12 22:08:45 -329.008641 1.2287 BFGS: 13 22:08:46 -329.236830 1.2839 BFGS: 14 22:08:47 -329.197314 3.4659 BFGS: 15 22:08:48 -329.412029 0.5718 BFGS: 16 22:08:50 -329.477909 0.4672 BFGS: 17 22:08:52 -329.645994 1.1436 BFGS: 18 22:08:53 -329.703226 0.9831 BFGS: 19 22:08:54 -329.791120 0.8631 BFGS: 20 22:08:56 -329.848836 0.8121 BFGS: 21 22:08:57 -329.907713 0.5867 BFGS: 22 22:08:57 -329.955933 0.3591 BFGS: 23 22:08:59 -329.985548 0.5402 BFGS: 24 22:09:00 -330.055159 0.6001 BFGS: 25 22:09:01 -330.094528 0.3750 BFGS: 26 22:09:03 -330.116292 0.4412 BFGS: 27 22:09:04 -330.177241 0.6742 BFGS: 28 22:09:06 -330.225936 0.9668 BFGS: 29 22:09:08 -330.299224 1.1303 BFGS: 30 22:09:10 -330.360728 1.3638 BFGS: 31 22:09:11 -330.412460 1.6832 BFGS: 32 22:09:13 -330.494479 0.9079 BFGS: 33 22:09:14 -330.551396 0.7173 BFGS: 34 22:09:15 -330.593001 0.4379 BFGS: 35 22:09:16 -330.643638 0.4955 BFGS: 36 22:09:17 -330.663296 0.3800 BFGS: 37 22:09:18 -330.681563 0.3096 BFGS: 38 22:09:19 -330.699554 0.3922 BFGS: 39 22:09:21 -330.711496 0.2695 BFGS: 40 22:09:22 -330.720585 0.1909 BFGS: 41 22:09:24 -330.727760 0.2460 BFGS: 42 22:09:26 -330.737590 0.3976 BFGS: 43 22:09:28 -330.752846 0.5104 BFGS: 44 22:09:30 -330.761369 0.3303 BFGS: 45 22:09:31 -330.770694 0.1450 BFGS: 46 22:09:33 -330.779423 0.1357 BFGS: 47 22:09:35 -330.795743 0.2008 BFGS: 48 22:09:36 -330.809452 0.3673 BFGS: 49 22:09:38 -330.822122 0.2547 BFGS: 50 22:09:41 -330.830484 0.2180 BFGS: 51 22:09:44 -330.834172 0.0722 BFGS: 52 22:09:45 -330.837763 0.1402 BFGS: 53 22:09:47 -330.841060 0.1956 BFGS: 54 22:09:49 -330.845240 0.1499 BFGS: 55 22:09:50 -330.848766 0.1288 BFGS: 56 22:09:52 -330.852922 0.1077 BFGS: 57 22:09:53 -330.857631 0.2052 BFGS: 58 22:09:54 -330.852246 0.2407 BFGS: 59 22:09:55 -330.856959 0.2174 BFGS: 60 22:09:56 -330.863159 0.1944 BFGS: 61 22:09:57 -330.869790 0.1700 BFGS: 62 22:09:59 -330.877462 0.2652 BFGS: 63 22:10:01 -330.885735 0.2766 BFGS: 64 22:10:03 -330.893897 0.2252 BFGS: 65 22:10:05 -330.901938 0.2028 BFGS: 66 22:10:08 -330.920571 0.2352 BFGS: 67 22:10:09 -330.930610 0.2387 BFGS: 68 22:10:11 -330.945291 0.2509 BFGS: 69 22:10:14 -330.953366 0.2596 BFGS: 70 22:10:16 -330.960809 0.2553 BFGS: 71 22:10:19 -330.969808 0.2391 BFGS: 72 22:10:21 -330.976359 0.2174 BFGS: 73 22:10:23 -330.982830 0.1973 BFGS: 74 22:10:25 -330.989081 0.1756 BFGS: 75 22:10:27 -330.995084 0.1682 BFGS: 76 22:10:32 -331.000820 0.1636 BFGS: 77 22:10:33 -331.012718 0.1587 BFGS: 78 22:10:35 -331.017893 0.1530 BFGS: 79 22:10:37 -331.023060 0.1459 BFGS: 80 22:10:39 -331.028228 0.1380 BFGS: 81 22:10:40 -331.033437 0.1307 BFGS: 82 22:10:42 -331.038514 0.1244 BFGS: 83 22:10:43 -331.044889 0.1192 BFGS: 84 22:10:44 -331.050339 0.1189 BFGS: 85 22:10:46 -331.056170 0.1132 BFGS: 86 22:10:48 -331.062247 0.1259 BFGS: 87 22:10:49 -331.070319 0.1380 BFGS: 88 22:10:51 -331.085290 0.1472 BFGS: 89 22:10:54 -331.091527 0.1582 BFGS: 90 22:10:57 -331.098087 0.1617 BFGS: 91 22:10:58 -331.104779 0.1626 BFGS: 92 22:11:01 -331.111565 0.1720 BFGS: 93 22:11:03 -331.118393 0.1830 BFGS: 94 22:11:05 -331.125571 0.1946 BFGS: 95 22:11:08 -331.134717 0.1981 BFGS: 96 22:11:08 -331.141492 0.2014 BFGS: 97 22:11:11 -331.148151 0.2008 BFGS: 98 22:11:13 -331.154626 0.1975 BFGS: 99 22:11:15 -331.160951 0.1920 BFGS: 100 22:11:16 -331.167232 0.1828 BFGS: 101 22:11:16 -331.173406 0.1738 BFGS: 102 22:11:19 -331.179471 0.1644 BFGS: 103 22:11:20 -331.185424 0.1561 BFGS: 104 22:11:23 -331.191271 0.1492 BFGS: 105 22:11:26 -331.197018 0.1445 BFGS: 106 22:11:30 -331.202679 0.1419 BFGS: 107 22:11:32 -331.214433 0.1400 BFGS: 108 22:11:34 -331.219778 0.1427 BFGS: 109 22:11:35 -331.224803 0.1429 BFGS: 110 22:11:36 -331.230180 0.1454 BFGS: 111 22:11:37 -331.235614 0.1467 BFGS: 112 22:11:38 -331.232885 0.1474 BFGS: 113 22:11:40 -331.236775 0.1430 BFGS: 114 22:11:41 -331.241786 0.1401 BFGS: 115 22:11:42 -331.247456 0.1342 BFGS: 116 22:11:44 -331.253001 0.1286 BFGS: 117 22:11:45 -331.258674 0.1197 BFGS: 118 22:11:47 -331.264762 0.1088 BFGS: 119 22:11:49 -331.270267 0.0979 BFGS: 120 22:11:51 -331.276798 0.0999 BFGS: 121 22:11:51 -331.285082 0.1033 BFGS: 122 22:11:52 -331.291839 0.1284 BFGS: 123 22:11:54 -331.305261 0.1221 BFGS: 124 22:11:56 -331.305796 0.1244 BFGS: 125 22:11:57 -331.319688 0.1308 BFGS: 126 22:11:58 -331.327145 0.1564 BFGS: 127 22:11:58 -331.335346 0.1751 BFGS: 128 22:12:01 -331.344249 0.1775 BFGS: 129 22:12:02 -331.354494 0.1588 BFGS: 130 22:12:04 -331.363874 0.1405 BFGS: 131 22:12:06 -331.389191 0.1163 BFGS: 132 22:12:09 -331.398984 0.1256 BFGS: 133 22:12:11 -331.409268 0.2044 BFGS: 134 22:12:13 -331.420559 0.2750 BFGS: 135 22:12:16 -331.430383 0.2974 BFGS: 136 22:12:17 -331.439550 0.2884 BFGS: 137 22:12:19 -331.448274 0.2201 BFGS: 138 22:12:19 -331.456597 0.1230 BFGS: 139 22:12:21 -331.463479 0.1261 BFGS: 140 22:12:22 -331.479493 0.2324 BFGS: 141 22:12:25 -331.488395 0.3764 BFGS: 142 22:12:27 -331.493884 0.3048 BFGS: 143 22:12:29 -331.509550 0.2177 BFGS: 144 22:12:31 -331.504670 0.1712 BFGS: 145 22:12:33 -331.513313 0.1311 BFGS: 146 22:12:35 -331.519998 0.1068 BFGS: 147 22:12:37 -331.524208 0.1140 BFGS: 148 22:12:38 -331.531908 0.1520 BFGS: 149 22:12:40 -331.532731 0.1662 BFGS: 150 22:12:42 -331.540853 0.2153 BFGS: 151 22:12:46 -331.541620 0.2134 BFGS: 152 22:12:46 -331.546847 0.2133 BFGS: 153 22:12:49 -331.557041 0.1968 BFGS: 154 22:12:51 -331.558061 0.1477 BFGS: 155 22:12:53 -331.560809 0.1323 BFGS: 156 22:12:56 -331.559044 0.1668 BFGS: 157 22:12:57 -331.578543 0.2243 BFGS: 158 22:12:59 -331.585808 0.1875 BFGS: 159 22:13:02 -331.592167 0.1570 BFGS: 160 22:13:04 -331.598492 0.1714 BFGS: 161 22:13:05 -331.605040 0.1797 BFGS: 162 22:13:06 -331.611731 0.1779 BFGS: 163 22:13:07 -331.618548 0.1696 BFGS: 164 22:13:10 -331.625950 0.1546 BFGS: 165 22:13:11 -331.627139 0.1432 BFGS: 166 22:13:13 -331.633949 0.1353 BFGS: 167 22:13:15 -331.633682 0.1586 BFGS: 168 22:13:17 -331.642586 0.1176 BFGS: 169 22:13:19 -331.641382 0.1634 BFGS: 170 22:13:21 -331.649890 0.0793 BFGS: 171 22:13:23 -331.649602 0.1572 BFGS: 172 22:13:25 -331.658409 0.1164 BFGS: 173 22:13:26 -331.663114 0.1236 BFGS: 174 22:13:28 -331.670770 0.1548 BFGS: 175 22:13:31 -331.676598 0.1038 BFGS: 176 22:13:32 -331.682893 0.1165 BFGS: 177 22:13:34 -331.686524 0.1230 BFGS: 178 22:13:37 -331.689307 0.1075 BFGS: 179 22:13:39 -331.692021 0.1079 BFGS: 180 22:13:41 -331.692044 0.1025 BFGS: 181 22:13:43 -331.694291 0.0897 BFGS: 182 22:13:44 -331.696465 0.0842 BFGS: 183 22:13:44 -331.698716 0.0783 BFGS: 184 22:13:46 -331.701046 0.0700 BFGS: 185 22:13:46 -331.703240 0.0744 BFGS: 186 22:13:47 -331.706004 0.0824 BFGS: 187 22:13:48 -331.709091 0.0895 BFGS: 188 22:13:51 -331.722648 0.1063 BFGS: 189 22:13:53 -331.725923 0.1123 BFGS: 190 22:13:56 -331.729593 0.1168 BFGS: 191 22:13:58 -331.733396 0.1116 BFGS: 192 22:14:00 -331.732455 0.1129 BFGS: 193 22:14:02 -331.736286 0.1011 BFGS: 194 22:14:04 -331.739602 0.1050 BFGS: 195 22:14:07 -331.742990 0.1066 BFGS: 196 22:14:08 -331.747336 0.1005 BFGS: 197 22:14:09 -331.758215 0.1289 BFGS: 198 22:14:11 -331.763013 0.1141 BFGS: 199 22:14:13 -331.765678 0.0964 BFGS: 200 22:14:14 -331.768245 0.0930 BFGS: 201 22:14:16 -331.770249 0.0865 BFGS: 202 22:14:18 -331.772099 0.1234 BFGS: 203 22:14:20 -331.779518 0.1323 BFGS: 204 22:14:20 -331.786926 0.1992 BFGS: 205 22:14:21 -331.782621 0.1147 BFGS: 206 22:14:24 -331.784219 0.0907 BFGS: 207 22:14:25 -331.785226 0.0662 BFGS: 208 22:14:27 -331.790829 0.1367 BFGS: 209 22:14:28 -331.786055 0.0481 BFGS: 210 22:14:30 -331.786484 0.0442 BFGS: 211 22:14:33 -331.787464 0.0627 BFGS: 212 22:14:35 -331.782259 0.1172 BFGS: 213 22:14:36 -331.782714 0.1106 BFGS: 214 22:14:39 -331.788018 0.0580 BFGS: 215 22:14:41 -331.783961 0.1004 BFGS: 216 22:14:46 -331.788435 0.0620 BFGS: 217 22:14:48 -331.784228 0.0939 BFGS: 218 22:14:50 -331.784712 0.1006 BFGS: 219 22:14:52 -331.785495 0.1119 BFGS: 220 22:14:53 -331.785420 0.1188 BFGS: 221 22:14:55 -331.791099 0.0595 BFGS: 222 22:14:57 -331.791660 0.0548 BFGS: 223 22:14:59 -331.793115 0.0670 BFGS: 224 22:15:00 -331.799187 0.1576 BFGS: 225 22:15:02 -331.794411 0.0849 BFGS: 226 22:15:04 -331.800615 0.1750 BFGS: 227 22:15:06 -331.801643 0.1723 BFGS: 228 22:15:08 -331.796974 0.0990 BFGS: 229 22:15:10 -331.797304 0.0944 BFGS: 230 22:15:12 -331.797796 0.0903 BFGS: 231 22:15:12 -331.798139 0.0834 BFGS: 232 22:15:16 -331.798841 0.0688 BFGS: 233 22:15:18 -331.794020 0.0955 BFGS: 234 22:15:21 -331.794685 0.0886 BFGS: 235 22:15:23 -331.804732 0.1596 BFGS: 236 22:15:26 -331.799907 0.0733 BFGS: 237 22:15:30 -331.794293 0.0969 BFGS: 238 22:15:33 -331.794949 0.0926 BFGS: 239 22:15:35 -331.805142 0.1551 BFGS: 240 22:15:37 -331.795284 0.0897 BFGS: 241 22:15:40 -331.800675 0.0435 BFGS: 242 22:15:41 -331.798854 0.0945 BFGS: 243 22:15:42 -331.800375 0.0751 BFGS: 244 22:15:44 -331.799954 0.0418 BFGS: 245 22:15:46 -331.800681 0.0418 BFGS: 246 22:15:47 -331.800253 0.0802 BFGS: 247 22:15:48 -331.795745 0.0912 BFGS: 248 22:15:50 -331.795870 0.0911 BFGS: 249 22:15:50 -331.805390 0.1555 BFGS: 250 22:15:52 -331.806244 0.1451 BFGS: 251 22:15:55 -331.800640 0.0393 BFGS: 252 22:15:57 -331.801422 0.0396 BFGS: 253 22:15:58 -331.806156 0.1463 BFGS: 254 22:16:00 -331.801917 0.0396 BFGS: 255 22:16:02 -331.802080 0.0396 BFGS: 256 22:16:04 -331.806280 0.1369 BFGS: 257 22:16:06 -331.806991 0.1316 BFGS: 258 22:16:08 -331.801271 0.0426 BFGS: 259 22:16:10 -331.802075 0.0424 BFGS: 260 22:16:12 -331.806707 0.1316 BFGS: 261 22:16:14 -331.802448 0.0423 BFGS: 262 22:16:16 -331.802592 0.0422 BFGS: 263 22:16:18 -331.805729 0.1335 BFGS: 264 22:16:21 -331.807197 0.1247 BFGS: 265 22:16:23 -331.800656 0.0459 BFGS: 266 22:16:25 -331.802103 0.0467 BFGS: 267 22:16:27 -331.799839 0.0789 BFGS: 268 22:16:30 -331.802387 0.0545 BFGS: 269 22:16:32 -331.800563 0.0474 BFGS: 270 22:16:33 -331.802018 0.0477 BFGS: 271 22:16:34 -331.798863 0.0871 BFGS: 272 22:16:35 -331.802378 0.0569 BFGS: 273 22:16:37 -331.799988 0.0491 BFGS: 274 22:16:39 -331.801904 0.0487 BFGS: 275 22:16:40 -331.798176 0.0935 BFGS: 276 22:16:43 -331.802398 0.0577 BFGS: 277 22:16:46 -331.799628 0.0507 BFGS: 278 22:16:49 -331.801837 0.0493 BFGS: 279 22:16:52 -331.798794 0.0913 BFGS: 280 22:16:54 -331.802536 0.0561 BFGS: 281 22:16:55 -331.799561 0.0519 BFGS: 282 22:16:56 -331.801816 0.0496 BFGS: 283 22:16:58 -331.799204 0.0895 BFGS: 284 22:17:01 -331.807940 0.1119 BFGS: 285 22:17:02 -331.800031 0.0534 BFGS: 286 22:17:03 -331.801992 0.0504 BFGS: 287 22:17:04 -331.799684 0.0866 BFGS: 288 22:17:06 -331.802670 0.0553 BFGS: 289 22:17:08 -331.799497 0.0545 BFGS: 290 22:17:09 -331.801840 0.0508 BFGS: 291 22:17:10 -331.799942 0.0856 BFGS: 292 22:17:11 -331.797889 0.1203 BFGS: 293 22:17:12 -331.802091 0.0661 BFGS: 294 22:17:14 -331.807884 0.1191 BFGS: 295 22:17:16 -331.800816 0.0573 BFGS: 296 22:17:17 -331.802343 0.0517 BFGS: 297 22:17:18 -331.799481 0.0895 BFGS: 298 22:17:19 -331.802651 0.0590 BFGS: 299 22:17:20 -331.799906 0.0557 BFGS: 300 22:17:21 -331.802079 0.0518 BFGS: 301 22:17:23 -331.800342 0.0844 BFGS: 302 22:17:24 -331.803364 0.0488 BFGS: 303 22:17:25 -331.802255 0.0659 BFGS: 304 22:17:26 -331.802744 0.0600 BFGS: 305 22:17:27 -331.800029 0.0575 BFGS: 306 22:17:29 -331.802148 0.0514 BFGS: 307 22:17:30 -331.800409 0.0841 BFGS: 308 22:17:33 -331.803432 0.0467 BFGS: 309 22:17:35 -331.802398 0.0657 BFGS: 310 22:17:39 -331.808192 0.1188 BFGS: 311 22:17:41 -331.795490 0.1326 BFGS: 312 22:17:43 -331.797169 0.1256 BFGS: 313 22:17:46 -331.805506 0.1513 BFGS: 314 22:17:48 -331.808438 0.1142 BFGS: 315 22:17:50 -331.794765 0.1331 BFGS: 316 22:17:53 -331.796956 0.1276 BFGS: 317 22:17:55 -331.806319 0.1468 BFGS: 318 22:17:58 -331.803495 0.0472 BFGS: 319 22:17:58 -331.808083 0.1250 BFGS: 320 22:17:59 -331.808543 0.1155 BFGS: 321 22:18:02 -331.795560 0.1340 BFGS: 322 22:18:04 -331.797246 0.1269 BFGS: 323 22:18:06 -331.805183 0.1568 BFGS: 324 22:18:09 -331.808681 0.1115 BFGS: 325 22:18:11 -331.794698 0.1358 BFGS: 326 22:18:13 -331.797043 0.1289 BFGS: 327 22:18:14 -331.806405 0.1484 BFGS: 328 22:18:16 -331.803623 0.0476 BFGS: 329 22:18:19 -331.808360 0.1243 BFGS: 330 22:18:21 -331.803922 0.0457 BFGS: 331 22:18:23 -331.808711 0.1181 BFGS: 332 22:18:24 -331.808827 0.1149 BFGS: 333 22:18:26 -331.797400 0.1297 BFGS: 334 22:18:29 -331.798063 0.1271 BFGS: 335 22:18:31 -331.807370 0.1376 BFGS: 336 22:18:34 -331.798667 0.1237 BFGS: 337 22:18:37 -331.804259 0.0477 BFGS: 338 22:18:40 -331.806739 0.1461 BFGS: 339 22:18:42 -331.808807 0.1238 BFGS: 340 22:18:43 -331.797058 0.1331 BFGS: 341 22:18:46 -331.798290 0.1278 BFGS: 342 22:18:48 -331.805754 0.1585 BFGS: 343 22:18:50 -331.804739 0.0484 BFGS: 344 22:18:51 -331.808960 0.1268 BFGS: 345 22:18:53 -331.809544 0.1182 BFGS: 346 22:18:54 -331.800847 0.1326 BFGS: 347 22:18:56 -331.801754 0.1285 BFGS: 348 22:18:58 -331.807439 0.1480 BFGS: 349 22:19:00 -331.802848 0.1233 BFGS: 350 22:19:02 -331.812810 0.1210 BFGS: 351 22:19:04 -331.808051 0.0547 BFGS: 352 22:19:05 -331.802866 0.1296 BFGS: 353 22:19:07 -331.803311 0.1294 BFGS: 354 22:19:09 -331.814108 0.1296 BFGS: 355 22:19:10 -331.810330 0.0549 BFGS: 356 22:19:12 -331.805310 0.1326 BFGS: 357 22:19:13 -331.806402 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0.0624 BFGS: 753 22:30:14 -331.832910 0.0366 BFGS: 754 22:30:15 -331.831208 0.0726 BFGS: 755 22:30:18 -331.834009 0.0638 BFGS: 756 22:30:19 -331.822324 0.0483 BFGS: 757 22:30:21 -331.832365 0.0408 BFGS: 758 22:30:22 -331.833046 0.0642 BFGS: 759 22:30:23 -331.833496 0.0337 BFGS: 760 22:30:24 -331.834083 0.0638 BFGS: 761 22:30:25 -331.833761 0.0334 BFGS: 762 22:30:27 -331.834280 0.0652 BFGS: 763 22:30:28 -331.833828 0.0339 BFGS: 764 22:30:29 -331.839322 0.0916 BFGS: 765 22:30:30 -331.833850 0.0347 BFGS: 766 22:30:32 -331.839331 0.0883 BFGS: 767 22:30:33 -331.839335 0.0831 BFGS: 768 22:30:34 -331.828799 0.1374 BFGS: 769 22:30:37 -331.828832 0.1350 BFGS: 770 22:30:38 -331.839108 0.1089 BFGS: 771 22:30:39 -331.839287 0.0978 BFGS: 772 22:30:41 -331.828609 0.1430 BFGS: 773 22:30:42 -331.828808 0.1360 BFGS: 774 22:30:44 -331.838996 0.1123 BFGS: 775 22:30:45 -331.839275 0.0988 BFGS: 776 22:30:47 -331.828513 0.1442 BFGS: 777 22:30:48 -331.828791 0.1365 BFGS: 778 22:30:49 -331.838923 0.1139 BFGS: 779 22:30:51 -331.839266 0.0995 BFGS: 780 22:30:52 -331.828472 0.1440 BFGS: 781 22:30:53 -331.828783 0.1366 BFGS: 782 22:30:54 -331.838905 0.1139 BFGS: 783 22:30:55 -331.839261 0.0997 BFGS: 784 22:30:57 -331.828453 0.1436 BFGS: 785 22:30:57 -331.828778 0.1367 BFGS: 786 22:31:00 -331.838883 0.1141 BFGS: 787 22:31:02 -331.839256 0.1000 BFGS: 788 22:31:03 -331.828434 0.1433 BFGS: 789 22:31:04 -331.828774 0.1367 BFGS: 790 22:31:04 -331.838859 0.1143 BFGS: 791 22:31:06 -331.839250 0.1003 BFGS: 792 22:31:08 -331.828416 0.1431 BFGS: 793 22:31:10 -331.828771 0.1367 BFGS: 794 22:31:10 -331.838834 0.1146 BFGS: 795 22:31:11 -331.839243 0.1007 BFGS: 796 22:31:13 -331.828398 0.1429 BFGS: 797 22:31:15 -331.828768 0.1368 BFGS: 798 22:31:17 -331.838808 0.1149 BFGS: 799 22:31:18 -331.839237 0.1010 BFGS: 800 22:31:21 -331.828380 0.1429 BFGS: 801 22:31:22 -331.828766 0.1368 BFGS: 802 22:31:24 -331.838782 0.1153 BFGS: 803 22:31:24 -331.839230 0.1013 BFGS: 804 22:31:24 -331.828363 0.1428 BFGS: 805 22:31:26 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0.1035 BFGS: 832 22:31:58 -331.828259 0.1429 BFGS: 833 22:32:00 -331.828763 0.1370 BFGS: 834 22:32:01 -331.838579 0.1184 BFGS: 835 22:32:03 -331.839167 0.1038 BFGS: 836 22:32:05 -331.828247 0.1429 BFGS: 837 22:32:06 -331.828764 0.1370 BFGS: 838 22:32:07 -331.838555 0.1188 BFGS: 839 22:32:08 -331.839159 0.1040 BFGS: 840 22:32:09 -331.828235 0.1430 BFGS: 841 22:32:11 -331.828765 0.1371 BFGS: 842 22:32:11 -331.838532 0.1191 BFGS: 843 22:32:14 -331.839150 0.1043 BFGS: 844 22:32:16 -331.828224 0.1430 BFGS: 845 22:32:18 -331.828767 0.1371 BFGS: 846 22:32:19 -331.838509 0.1195 BFGS: 847 22:32:20 -331.839142 0.1046 BFGS: 848 22:32:21 -331.828214 0.1430 BFGS: 849 22:32:23 -331.828769 0.1371 BFGS: 850 22:32:25 -331.838487 0.1198 BFGS: 851 22:32:26 -331.839134 0.1048 BFGS: 852 22:32:28 -331.828205 0.1431 BFGS: 853 22:32:30 -331.828771 0.1371 BFGS: 854 22:32:32 -331.838466 0.1201 BFGS: 855 22:32:33 -331.839126 0.1051 BFGS: 856 22:32:33 -331.828196 0.1431 BFGS: 857 22:32:35 -331.828773 0.1371 BFGS: 858 22:32:36 -331.838445 0.1204 BFGS: 859 22:32:37 -331.839117 0.1053 BFGS: 860 22:32:40 -331.828188 0.1431 BFGS: 861 22:32:41 -331.828775 0.1371 BFGS: 862 22:32:43 -331.838425 0.1207 BFGS: 863 22:32:45 -331.839109 0.1055 BFGS: 864 22:32:47 -331.828181 0.1432 BFGS: 865 22:32:48 -331.828778 0.1371 BFGS: 866 22:32:49 -331.838405 0.1210 BFGS: 867 22:32:50 -331.839101 0.1057 BFGS: 868 22:32:51 -331.828174 0.1432 BFGS: 869 22:32:51 -331.828781 0.1371 BFGS: 870 22:32:52 -331.838386 0.1213 BFGS: 871 22:32:53 -331.839093 0.1060 BFGS: 872 22:32:55 -331.828167 0.1432 BFGS: 873 22:32:56 -331.828784 0.1371 BFGS: 874 22:32:57 -331.838368 0.1216 BFGS: 875 22:32:58 -331.839085 0.1062 BFGS: 876 22:32:59 -331.828162 0.1432 BFGS: 877 22:33:02 -331.828787 0.1371 BFGS: 878 22:33:03 -331.838350 0.1218 BFGS: 879 22:33:03 -331.839077 0.1064 BFGS: 880 22:33:05 -331.828156 0.1432 BFGS: 881 22:33:06 -331.828790 0.1372 BFGS: 882 22:33:07 -331.838333 0.1221 BFGS: 883 22:33:08 -331.839070 0.1066 BFGS: 884 22:33:10 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0.1375 BFGS: 911 22:33:51 -331.828873 0.1365 BFGS: 912 22:33:52 -331.838626 0.1167 BFGS: 913 22:33:54 -331.839117 0.1047 BFGS: 914 22:33:55 -331.828396 0.1415 BFGS: 915 22:33:56 -331.833890 0.0351 BFGS: 916 22:33:58 -331.828794 0.1376 BFGS: 917 22:33:59 -331.834349 0.0693 BFGS: 918 22:34:00 -331.838745 0.1132 BFGS: 919 22:34:01 -331.839153 0.1026 BFGS: 920 22:34:01 -331.828356 0.1419 BFGS: 921 22:34:02 -331.833902 0.0353 BFGS: 922 22:34:03 -331.828772 0.1380 BFGS: 923 22:34:04 -331.828861 0.1369 BFGS: 924 22:34:06 -331.838600 0.1171 BFGS: 925 22:34:07 -331.839111 0.1047 BFGS: 926 22:34:08 -331.828353 0.1422 BFGS: 927 22:34:09 -331.839368 0.0882 BFGS: 928 22:34:10 -331.828759 0.1382 BFGS: 929 22:34:11 -331.828863 0.1369 BFGS: 930 22:34:12 -331.838565 0.1179 BFGS: 931 22:34:13 -331.839100 0.1050 BFGS: 932 22:34:13 -331.828339 0.1424 BFGS: 933 22:34:13 -331.833892 0.0352 BFGS: 934 22:34:14 -331.828777 0.1380 BFGS: 935 22:34:16 -331.834348 0.0702 BFGS: 936 22:34:17 -331.838593 0.1163 BFGS: 937 22:34:19 -331.839110 0.1038 BFGS: 938 22:34:21 -331.828343 0.1424 BFGS: 939 22:34:22 -331.833891 0.0352 BFGS: 940 22:34:24 -331.828770 0.1382 BFGS: 941 22:34:25 -331.828874 0.1369 BFGS: 942 22:34:25 -331.838524 0.1185 BFGS: 943 22:34:27 -331.839082 0.1053 BFGS: 944 22:34:28 -331.828323 0.1427 BFGS: 945 22:34:29 -331.839361 0.0892 BFGS: 946 22:34:30 -331.828760 0.1384 BFGS: 947 22:34:31 -331.828873 0.1370 BFGS: 948 22:34:33 -331.838497 0.1191 BFGS: 949 22:34:35 -331.839073 0.1055 BFGS: 950 22:34:36 -331.828310 0.1429 BFGS: 951 22:34:37 -331.833887 0.0352 BFGS: 952 22:34:39 -331.828772 0.1383 BFGS: 953 22:34:40 -331.834355 0.0711 BFGS: 954 22:34:41 -331.838532 0.1174 BFGS: 955 22:34:42 -331.839083 0.1044 BFGS: 956 22:34:43 -331.828313 0.1428 BFGS: 957 22:34:45 -331.833886 0.0352 BFGS: 958 22:34:46 -331.828767 0.1384 BFGS: 959 22:34:48 -331.828881 0.1370 BFGS: 960 22:34:49 -331.838464 0.1195 BFGS: 961 22:34:51 -331.839058 0.1057 BFGS: 962 22:34:52 -331.828294 0.1431 BFGS: 963 22:34:54 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0.1371 BFGS: 990 22:35:29 -331.838346 0.1220 BFGS: 991 22:35:31 -331.839009 0.1072 BFGS: 992 22:35:32 -331.828244 0.1436 BFGS: 993 22:35:34 -331.833871 0.0353 BFGS: 994 22:35:35 -331.828771 0.1386 BFGS: 995 22:35:38 -331.833908 0.0354 BFGS: 996 22:35:39 -331.828867 0.1374 BFGS: 997 22:35:41 -331.834364 0.0705 BFGS: 998 22:35:42 -331.838892 0.1100 BFGS: 999 22:35:43 -331.839166 0.1018 BFGS: 1000 22:35:44 -331.828002 0.1457 BFGS: 1001 22:35:46 -331.828834 0.1379 BFGS: 1002 22:35:48 -331.838425 0.1202 BFGS: 1003 22:35:49 -331.839047 0.1057 BFGS: 1004 22:35:50 -331.828188 0.1440 BFGS: 1005 22:35:52 -331.839361 0.0885 BFGS: 1006 22:35:53 -331.828733 0.1391 BFGS: 1007 22:35:54 -331.828872 0.1374 BFGS: 1008 22:35:55 -331.838351 0.1214 BFGS: 1009 22:35:56 -331.839013 0.1067 BFGS: 1010 22:35:57 -331.828208 0.1440 BFGS: 1011 22:35:58 -331.839347 0.0903 BFGS: 1012 22:36:00 -331.828748 0.1389 BFGS: 1013 22:36:01 -331.828891 0.1373 BFGS: 1014 22:36:02 -331.838314 0.1222 BFGS: 1015 22:36:03 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0.1506 BFGS: 1781 22:51:12 -331.838056 0.1218 BFGS: 1782 22:51:13 -331.826808 0.1502 BFGS: 1783 22:51:14 -331.839259 0.0939 BFGS: 1784 22:51:16 -331.828355 0.1409 BFGS: 1785 22:51:18 -331.828851 0.1384 BFGS: 1786 22:51:20 -331.829841 0.1502 BFGS: 1787 22:51:21 -331.838061 0.1217 BFGS: 1788 22:51:23 -331.826831 0.1500 BFGS: 1789 22:51:23 -331.839255 0.0940 BFGS: 1790 22:51:25 -331.828364 0.1408 BFGS: 1791 22:51:26 -331.828858 0.1383 BFGS: 1792 22:51:27 -331.829869 0.1498 BFGS: 1793 22:51:28 -331.838066 0.1216 BFGS: 1794 22:51:29 -331.826854 0.1499 BFGS: 1795 22:51:29 -331.839252 0.0942 BFGS: 1796 22:51:30 -331.828373 0.1408 BFGS: 1797 22:51:31 -331.828864 0.1383 BFGS: 1798 22:51:32 -331.829897 0.1495 BFGS: 1799 22:51:33 -331.838070 0.1215 BFGS: 1800 22:51:34 -331.826876 0.1498 BFGS: 1801 22:51:34 -331.839249 0.0943 BFGS: 1802 22:51:35 -331.828382 0.1407 BFGS: 1803 22:51:36 -331.828870 0.1383 BFGS: 1804 22:51:37 -331.829923 0.1491 BFGS: 1805 22:51:38 -331.838075 0.1214 BFGS: 1806 22:51:39 -331.826897 0.1497 BFGS: 1807 22:51:40 -331.839246 0.0944 BFGS: 1808 22:51:40 -331.828390 0.1407 BFGS: 1809 22:51:42 -331.828875 0.1382 BFGS: 1810 22:51:44 -331.829949 0.1488 BFGS: 1811 22:51:45 -331.838079 0.1213 BFGS: 1812 22:51:47 -331.826918 0.1495 BFGS: 1813 22:51:48 -331.839243 0.0945 BFGS: 1814 22:51:48 -331.828399 0.1406 BFGS: 1815 22:51:49 -331.828881 0.1382 BFGS: 1816 22:51:50 -331.829974 0.1485 BFGS: 1817 22:51:52 -331.838084 0.1213 BFGS: 1818 22:51:53 -331.826939 0.1494 BFGS: 1819 22:51:55 -331.839241 0.0947 BFGS: 1820 22:51:56 -331.828407 0.1406 BFGS: 1821 22:51:57 -331.828887 0.1381 BFGS: 1822 22:51:59 -331.829998 0.1481 BFGS: 1823 22:52:00 -331.838088 0.1212 BFGS: 1824 22:52:01 -331.826958 0.1493 BFGS: 1825 22:52:02 -331.839238 0.0948 BFGS: 1826 22:52:03 -331.828415 0.1405 BFGS: 1827 22:52:03 -331.828892 0.1381 BFGS: 1828 22:52:05 -331.830022 0.1478 BFGS: 1829 22:52:08 -331.838092 0.1211 BFGS: 1830 22:52:09 -331.826978 0.1492 BFGS: 1831 22:52:11 -331.839235 0.0949 BFGS: 1832 22:52:12 -331.828423 0.1405 BFGS: 1833 22:52:13 -331.828897 0.1381 BFGS: 1834 22:52:15 -331.830045 0.1475 BFGS: 1835 22:52:15 -331.838096 0.1210 BFGS: 1836 22:52:16 -331.826997 0.1491 BFGS: 1837 22:52:18 -331.839233 0.0950 BFGS: 1838 22:52:19 -331.828431 0.1404 BFGS: 1839 22:52:19 -331.828903 0.1380 BFGS: 1840 22:52:20 -331.830067 0.1472 BFGS: 1841 22:52:21 -331.838100 0.1209 BFGS: 1842 22:52:22 -331.827015 0.1490 BFGS: 1843 22:52:23 -331.839230 0.0951 BFGS: 1844 22:52:24 -331.828439 0.1404 BFGS: 1845 22:52:25 -331.833911 0.0358 BFGS: 1846 22:52:26 -331.828762 0.1387 BFGS: 1847 22:52:27 -331.828862 0.1382 BFGS: 1848 22:52:28 -331.830326 0.1440 BFGS: 1849 22:52:29 -331.838191 0.1195 BFGS: 1850 22:52:31 -331.827116 0.1486 BFGS: 1851 22:52:32 -331.839238 0.0948 BFGS: 1852 22:52:33 -331.828464 0.1402 BFGS: 1853 22:52:35 -331.833911 0.0359 BFGS: 1854 22:52:36 -331.828769 0.1387 BFGS: 1855 22:52:38 -331.828864 0.1382 BFGS: 1856 22:52:38 -331.830459 0.1423 BFGS: 1857 22:52:39 -331.838231 0.1189 BFGS: 1858 22:52:40 -331.827198 0.1482 BFGS: 1859 22:52:41 -331.839234 0.0952 BFGS: 1860 22:52:42 -331.828493 0.1401 BFGS: 1861 22:52:42 -331.833904 0.0359 BFGS: 1862 22:52:43 -331.828782 0.1386 BFGS: 1863 22:52:45 -331.828876 0.1381 BFGS: 1864 22:52:45 -331.830547 0.1413 BFGS: 1865 22:52:46 -331.838254 0.1186 BFGS: 1866 22:52:47 -331.827265 0.1479 BFGS: 1867 22:52:47 -331.839228 0.0956 BFGS: 1868 22:52:49 -331.828519 0.1399 BFGS: 1869 22:52:50 -331.833896 0.0359 BFGS: 1870 22:52:51 -331.828798 0.1385 BFGS: 1871 22:52:52 -331.828891 0.1380 BFGS: 1872 22:52:53 -331.830614 0.1405 BFGS: 1873 22:52:54 -331.838270 0.1183 BFGS: 1874 22:52:56 -331.827321 0.1476 BFGS: 1875 22:52:57 -331.839221 0.0960 BFGS: 1876 22:52:57 -331.828543 0.1398 BFGS: 1877 22:52:59 -331.833889 0.0359 BFGS: 1878 22:53:00 -331.828814 0.1384 BFGS: 1879 22:53:01 -331.833913 0.0358 BFGS: 1880 22:53:02 -331.828878 0.1381 BFGS: 1881 22:53:03 -331.828897 0.1380 BFGS: 1882 22:53:05 -331.831241 0.1320 BFGS: 1883 22:53:06 -331.838479 0.1149 BFGS: 1884 22:53:07 -331.827701 0.1458 BFGS: 1885 22:53:08 -331.839214 0.0966 BFGS: 1886 22:53:09 -331.828675 0.1391 BFGS: 1887 22:53:10 -331.839330 0.0862 BFGS: 1888 22:53:11 -331.828890 0.1380 BFGS: 1889 22:53:11 -331.833883 0.0358 BFGS: 1890 22:53:12 -331.833896 0.0358 BFGS: 1891 22:53:14 -331.828063 0.1422 BFGS: 1892 22:53:15 -331.828651 0.1393 BFGS: 1893 22:53:16 -331.828419 0.1705 BFGS: 1894 22:53:17 -331.837758 0.1262 BFGS: 1895 22:53:18 -331.825192 0.1570 BFGS: 1896 22:53:19 -331.828732 0.1393 BFGS: 1897 22:53:20 -331.828498 0.1690 BFGS: 1898 22:53:21 -331.837738 0.1264 BFGS: 1899 22:53:22 -331.825818 0.1540 BFGS: 1900 22:53:23 -331.833896 0.0361 BFGS: 1901 22:53:24 -331.828009 0.1426 BFGS: 1902 22:53:26 -331.828634 0.1394 BFGS: 1903 22:53:28 -331.828954 0.1602 BFGS: 1904 22:53:29 -331.837914 0.1238 BFGS: 1905 22:53:30 -331.826039 0.1532 BFGS: 1906 22:53:32 -331.833900 0.0362 BFGS: 1907 22:53:33 -331.828069 0.1422 BFGS: 1908 22:53:35 -331.828650 0.1393 BFGS: 1909 22:53:36 -331.829304 0.1563 BFGS: 1910 22:53:38 -331.837992 0.1226 BFGS: 1911 22:53:40 -331.826239 0.1524 BFGS: 1912 22:53:42 -331.833885 0.0362 BFGS: 1913 22:53:43 -331.828121 0.1420 BFGS: 1914 22:53:45 -331.828680 0.1392 BFGS: 1915 22:53:46 -331.829522 0.1538 BFGS: 1916 22:53:47 -331.838035 0.1219 BFGS: 1917 22:53:49 -331.826394 0.1517 BFGS: 1918 22:53:50 -331.839339 0.0886 BFGS: 1919 22:53:51 -331.828164 0.1417 BFGS: 1920 22:53:52 -331.828707 0.1390 BFGS: 1921 22:53:54 -331.829677 0.1519 BFGS: 1922 22:53:54 -331.838064 0.1215 BFGS: 1923 22:53:56 -331.826515 0.1511 BFGS: 1924 22:53:57 -331.839324 0.0902 BFGS: 1925 22:53:58 -331.828207 0.1415 BFGS: 1926 22:54:01 -331.828735 0.1389 BFGS: 1927 22:54:02 -331.829791 0.1505 BFGS: 1928 22:54:03 -331.838083 0.1212 BFGS: 1929 22:54:05 -331.826616 0.1506 BFGS: 1930 22:54:06 -331.839310 0.0914 BFGS: 1931 22:54:07 -331.828247 0.1413 BFGS: 1932 22:54:08 -331.828762 0.1387 BFGS: 1933 22:54:10 -331.829880 0.1494 BFGS: 1934 22:54:12 -331.838097 0.1209 BFGS: 1935 22:54:14 -331.826702 0.1502 BFGS: 1936 22:54:15 -331.839297 0.0922 BFGS: 1937 22:54:16 -331.828282 0.1411 BFGS: 1938 22:54:18 -331.828787 0.1386 BFGS: 1939 22:54:19 -331.829953 0.1485 BFGS: 1940 22:54:20 -331.838107 0.1207 BFGS: 1941 22:54:21 -331.826777 0.1498 BFGS: 1942 22:54:23 -331.839285 0.0929 BFGS: 1943 22:54:24 -331.828314 0.1409 BFGS: 1944 22:54:24 -331.828810 0.1384 BFGS: 1945 22:54:25 -331.830016 0.1477 BFGS: 1946 22:54:26 -331.838116 0.1206 BFGS: 1947 22:54:28 -331.826842 0.1495 BFGS: 1948 22:54:30 -331.839274 0.0935 BFGS: 1949 22:54:31 -331.828342 0.1407 BFGS: 1950 22:54:33 -331.828830 0.1383 BFGS: 1951 22:54:35 -331.830070 0.1470 BFGS: 1952 22:54:36 -331.838123 0.1205 BFGS: 1953 22:54:38 -331.826900 0.1492 BFGS: 1954 22:54:40 -331.839265 0.0940 BFGS: 1955 22:54:41 -331.828367 0.1406 BFGS: 1956 22:54:42 -331.828848 0.1382 BFGS: 1957 22:54:43 -331.830119 0.1463 BFGS: 1958 22:54:43 -331.838130 0.1203 BFGS: 1959 22:54:45 -331.826952 0.1489 BFGS: 1960 22:54:46 -331.839256 0.0944 BFGS: 1961 22:54:47 -331.828390 0.1405 BFGS: 1962 22:54:49 -331.828864 0.1381 BFGS: 1963 22:54:50 -331.830162 0.1458 BFGS: 1964 22:54:51 -331.838136 0.1202 BFGS: 1965 22:54:52 -331.826998 0.1487 BFGS: 1966 22:54:53 -331.839248 0.0948 BFGS: 1967 22:54:54 -331.828411 0.1403 BFGS: 1968 22:54:55 -331.828879 0.1380 BFGS: 1969 22:54:56 -331.830201 0.1453 BFGS: 1970 22:54:57 -331.838141 0.1201 BFGS: 1971 22:54:59 -331.827040 0.1484 BFGS: 1972 22:55:00 -331.839241 0.0951 BFGS: 1973 22:55:01 -331.828430 0.1402 BFGS: 1974 22:55:03 -331.828893 0.1380 BFGS: 1975 22:55:05 -331.830238 0.1448 BFGS: 1976 22:55:06 -331.838146 0.1200 BFGS: 1977 22:55:07 -331.827079 0.1482 BFGS: 1978 22:55:08 -331.839234 0.0954 BFGS: 1979 22:55:09 -331.828448 0.1401 BFGS: 1980 22:55:10 -331.833913 0.0358 BFGS: 1981 22:55:11 -331.828768 0.1386 BFGS: 1982 22:55:12 -331.828864 0.1381 BFGS: 1983 22:55:13 -331.830469 0.1419 BFGS: 1984 22:55:14 -331.838228 0.1188 BFGS: 1985 22:55:14 -331.827179 0.1478 BFGS: 1986 22:55:14 -331.839240 0.0952 BFGS: 1987 22:55:16 -331.828476 0.1400 BFGS: 1988 22:55:17 -331.833911 0.0358 BFGS: 1989 22:55:17 -331.828772 0.1385 BFGS: 1990 22:55:18 -331.828866 0.1380 BFGS: 1991 22:55:20 -331.830605 0.1402 BFGS: 1992 22:55:22 -331.838270 0.1181 BFGS: 1993 22:55:22 -331.827261 0.1475 BFGS: 1994 22:55:24 -331.839236 0.0955 BFGS: 1995 22:55:26 -331.828505 0.1398 BFGS: 1996 22:55:27 -331.833905 0.0358 BFGS: 1997 22:55:29 -331.828786 0.1384 BFGS: 1998 22:55:30 -331.828878 0.1380 BFGS: 1999 22:55:32 -331.830699 0.1390 BFGS: 2000 22:55:34 -331.838296 0.1177 BFGS: 2001 22:55:35 -331.827331 0.1471 BFGS: 2002 22:55:35 -331.839230 0.0958 BFGS: 2003 22:55:37 -331.828533 0.1397 BFGS: 2004 22:55:38 -331.833896 0.0358 BFGS: 2005 22:55:39 -331.828803 0.1383 BFGS: 2006 22:55:41 -331.828893 0.1379 BFGS: 2007 22:55:42 -331.830770 0.1381 BFGS: 2008 22:55:43 -331.838313 0.1175 BFGS: 2009 22:55:44 -331.827393 0.1468 BFGS: 2010 22:55:45 -331.839223 0.0962 BFGS: 2011 22:55:47 -331.828559 0.1395 BFGS: 2012 22:55:49 -331.833888 0.0358 BFGS: 2013 22:55:51 -331.828821 0.1382 BFGS: 2014 22:55:51 -331.833912 0.0358 BFGS: 2015 22:55:52 -331.828881 0.1379 BFGS: 2016 22:55:53 -331.828900 0.1378 BFGS: 2017 22:55:54 -331.831319 0.1307 BFGS: 2018 22:55:55 -331.838502 0.1144 BFGS: 2019 22:55:57 -331.827732 0.1453 BFGS: 2020 22:55:58 -331.839217 0.0968 BFGS: 2021 22:56:00 -331.828678 0.1389 BFGS: 2022 22:56:03 -331.839332 0.0904 BFGS: 2023 22:56:04 -331.828889 0.1379 BFGS: 2024 22:56:05 -331.833885 0.0358 BFGS: 2025 22:56:06 -331.833898 0.0358 BFGS: 2026 22:56:06 -331.828106 0.1417 BFGS: 2027 22:56:07 -331.828662 0.1390 BFGS: 2028 22:56:08 -331.828804 0.1661 BFGS: 2029 22:56:09 -331.837821 0.1249 BFGS: 2030 22:56:11 -331.825836 0.1531 BFGS: 2031 22:56:12 -331.828902 0.1383 BFGS: 2032 22:56:13 -331.828799 0.1605 BFGS: 2033 22:56:15 -331.837756 0.1259 BFGS: 2034 22:56:16 -331.826331 0.1512 BFGS: 2035 22:56:17 -331.839278 0.0936 BFGS: 2036 22:56:19 -331.828179 0.1414 BFGS: 2037 22:56:20 -331.828769 0.1385 BFGS: 2038 22:56:21 -331.829387 0.1548 BFGS: 2039 22:56:22 -331.837957 0.1229 BFGS: 2040 22:56:23 -331.826443 0.1508 BFGS: 2041 22:56:24 -331.839311 0.0917 BFGS: 2042 22:56:25 -331.828189 0.1413 BFGS: 2043 22:56:26 -331.828741 0.1387 BFGS: 2044 22:56:27 -331.829708 0.1511 BFGS: 2045 22:56:28 -331.838052 0.1215 BFGS: 2046 22:56:29 -331.826565 0.1503 BFGS: 2047 22:56:30 -331.839314 0.0915 BFGS: 2048 22:56:31 -331.828223 0.1412 BFGS: 2049 22:56:33 -331.828749 0.1386 BFGS: 2050 22:56:34 -331.829899 0.1488 BFGS: 2051 22:56:35 -331.838101 0.1207 BFGS: 2052 22:56:36 -331.826678 0.1498 BFGS: 2053 22:56:37 -331.839305 0.0920 BFGS: 2054 22:56:39 -331.828262 0.1410 BFGS: 2055 22:56:40 -331.828771 0.1385 BFGS: 2056 22:56:42 -331.830025 0.1472 BFGS: 2057 22:56:43 -331.838128 0.1202 BFGS: 2058 22:56:44 -331.826777 0.1493 BFGS: 2059 22:56:46 -331.839294 0.0927 BFGS: 2060 22:56:48 -331.828301 0.1408 BFGS: 2061 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0.1433 BFGS: 2087 22:57:17 -331.838176 0.1194 BFGS: 2088 22:57:18 -331.827110 0.1477 BFGS: 2089 22:57:21 -331.839239 0.0953 BFGS: 2090 22:57:22 -331.828450 0.1400 BFGS: 2091 22:57:24 -331.828901 0.1378 BFGS: 2092 22:57:25 -331.830375 0.1427 BFGS: 2093 22:57:26 -331.838181 0.1193 BFGS: 2094 22:57:27 -331.827155 0.1475 BFGS: 2095 22:57:29 -331.839231 0.0957 BFGS: 2096 22:57:32 -331.828471 0.1399 BFGS: 2097 22:57:33 -331.833909 0.0358 BFGS: 2098 22:57:35 -331.828771 0.1384 BFGS: 2099 22:57:36 -331.828868 0.1379 BFGS: 2100 22:57:37 -331.830599 0.1400 BFGS: 2101 22:57:39 -331.838263 0.1180 BFGS: 2102 22:57:40 -331.827244 0.1472 BFGS: 2103 22:57:41 -331.839239 0.0954 BFGS: 2104 22:57:43 -331.828493 0.1398 BFGS: 2105 22:57:44 -331.833909 0.0358 BFGS: 2106 22:57:45 -331.828778 0.1384 BFGS: 2107 22:57:45 -331.828871 0.1379 BFGS: 2108 22:57:47 -331.830730 0.1383 BFGS: 2109 22:57:48 -331.838305 0.1174 BFGS: 2110 22:57:49 -331.827324 0.1468 BFGS: 2111 22:57:50 -331.839236 0.0957 BFGS: 2112 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23:47:27 -331.834343 0.0704 BFGS: 5020 23:47:28 -331.831835 0.0619 BFGS: 5021 23:47:29 -331.832963 0.0483 BFGS: 5022 23:47:30 -331.832963 0.0720 BFGS: 5023 23:47:31 -331.833781 0.0356 BFGS: 5024 23:47:32 -331.834005 0.0700 BFGS: 5025 23:47:33 -331.839382 0.0815 BFGS: 5026 23:47:34 -331.834265 0.0699 BFGS: 5027 23:47:35 -331.834343 0.0704 BFGS: 5028 23:47:36 -331.831832 0.0619 BFGS: 5029 23:47:37 -331.832962 0.0483 BFGS: 5030 23:47:37 -331.832962 0.0720 BFGS: 5031 23:47:38 -331.833781 0.0356 BFGS: 5032 23:47:39 -331.834005 0.0700 BFGS: 5033 23:47:40 -331.839382 0.0812 BFGS: 5034 23:47:41 -331.834265 0.0700 BFGS: 5035 23:47:42 -331.834343 0.0704 BFGS: 5036 23:47:43 -331.831830 0.0620 BFGS: 5037 23:47:43 -331.832961 0.0483 BFGS: 5038 23:47:44 -331.832960 0.0720 BFGS: 5039 23:47:46 -331.833781 0.0356 BFGS: 5040 23:47:46 -331.834004 0.0700 BFGS: 5041 23:47:47 -331.839382 0.0809 BFGS: 5042 23:47:48 -331.834265 0.0700 BFGS: 5043 23:47:49 -331.834343 0.0705 BFGS: 5044 23:47:50 -331.831830 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0.1432 BFGS: 9941 00:53:56 -331.828892 0.1380 BFGS: 9942 00:53:56 -331.839132 0.1067 BFGS: 9943 00:53:57 -331.839253 0.1000 BFGS: 9944 00:53:57 -331.828720 0.1414 BFGS: 9945 00:53:58 -331.839349 0.0918 BFGS: 9946 00:53:59 -331.828885 0.1382 BFGS: 9947 00:53:59 -331.839366 0.0888 BFGS: 9948 00:54:00 -331.839377 0.0854 BFGS: 9949 00:54:00 -331.828477 0.1454 BFGS: 9950 00:54:01 -331.828784 0.1399 BFGS: 9951 00:54:01 -331.839193 0.1033 BFGS: 9952 00:54:01 -331.839306 0.0961 BFGS: 9953 00:54:02 -331.828602 0.1430 BFGS: 9954 00:54:03 -331.828887 0.1380 BFGS: 9955 00:54:03 -331.839114 0.1069 BFGS: 9956 00:54:04 -331.839243 0.1003 BFGS: 9957 00:54:04 -331.828701 0.1413 BFGS: 9958 00:54:05 -331.839347 0.0919 BFGS: 9959 00:54:05 -331.828880 0.1382 BFGS: 9960 00:54:05 -331.839367 0.0887 BFGS: 9961 00:54:06 -331.839378 0.0842 BFGS: 9962 00:54:06 -331.828487 0.1447 BFGS: 9963 00:54:07 -331.828783 0.1397 BFGS: 9964 00:54:07 -331.839169 0.1041 BFGS: 9965 00:54:07 -331.839293 0.0969 BFGS: 9966 00:54:08 -331.828585 0.1428 BFGS: 9967 00:54:08 -331.828893 0.1379 BFGS: 9968 00:54:09 -331.839085 0.1077 BFGS: 9969 00:54:09 -331.839225 0.1010 BFGS: 9970 00:54:10 -331.828691 0.1411 BFGS: 9971 00:54:10 -331.839340 0.0927 BFGS: 9972 00:54:11 -331.828883 0.1381 BFGS: 9973 00:54:12 -331.839362 0.0897 BFGS: 9974 00:54:12 -331.839375 0.0861 BFGS: 9975 00:54:13 -331.828402 0.1452 BFGS: 9976 00:54:13 -331.828759 0.1399 BFGS: 9977 00:54:14 -331.839159 0.1042 BFGS: 9978 00:54:14 -331.839293 0.0968 BFGS: 9979 00:54:15 -331.828544 0.1429 BFGS: 9980 00:54:15 -331.828879 0.1381 BFGS: 9981 00:54:16 -331.839068 0.1079 BFGS: 9982 00:54:16 -331.839219 0.1011 BFGS: 9983 00:54:17 -331.828660 0.1413 BFGS: 9984 00:54:17 -331.839342 0.0923 BFGS: 9985 00:54:18 -331.828870 0.1382 BFGS: 9986 00:54:18 -331.839366 0.0887 BFGS: 9987 00:54:19 -331.833908 0.0356 BFGS: 9988 00:54:19 -331.828787 0.1394 BFGS: 9989 00:54:20 -331.828876 0.1381 BFGS: 9990 00:54:20 -331.839038 0.1090 BFGS: 9991 00:54:21 -331.839203 0.1017 BFGS: 9992 00:54:21 -331.828636 0.1416 BFGS: 9993 00:54:21 -331.839339 0.0926 BFGS: 9994 00:54:22 -331.828865 0.1383 BFGS: 9995 00:54:22 -331.839365 0.0889 BFGS: 9996 00:54:22 -331.833908 0.0356 BFGS: 9997 00:54:23 -331.828771 0.1396 BFGS: 9998 00:54:23 -331.828871 0.1382 BFGS: 9999 00:54:24 -331.839010 0.1097 BFGS: 10000 00:54:24 -331.839189 0.1021 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0778082419706441 eV/Angstrom Maximum stress component: 0.0004436990207833989 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.81563126 0.19994785 0.29564886] [0.18436874 0.69994785 0.20435114] [0.18436874 0.80005215 0.70435114] [0.81563126 0.30005215 0.79564886] [0.47064895 0.97810544 0.31920318] [0.52935105 0.47810544 0.18079682] [0.52935105 0.02189456 0.68079682] [0.47064895 0.52189456 0.81920318] [0.1957093 0.93146927 0.95105386] [0.8042907 0.43146927 0.54894614] [0.8042907 0.06853073 0.04894614] [0.1957093 0.56853073 0.45105386] [0.00869326 0.16946725 0.52899613] [0.99130674 0.66946725 0.97100387] [0.99130674 0.83053275 0.47100387] [0.00869326 0.33053275 0.02899613] [0.6121799 0.0592644 0.46422242] [0.3878201 0.5592644 0.03577758] [0.3878201 0.9407356 0.53577758] [0.6121799 0.4407356 0.96422242] [0.30717171 0.82356847 0.02306132] [0.69282829 0.32356847 0.47693868] [0.69282829 0.17643153 0.97693868] [0.30717171 0.67643153 0.52306132] [0.99356779 0.9001058 0.82787308] [0.00643221 0.4001058 0.67212692] [0.00643221 0.0998942 0.17212692] [0.99356779 0.5998942 0.32787308] [0.14693337 0.98166403 0.84356634] [0.85306663 0.48166403 0.65643366] [0.85306663 0.01833597 0.15643366] [0.14693337 0.51833597 0.34356634] [0.58827463 0.8704196 0.40211395] [0.41172537 0.3704196 0.09788605] [0.41172537 0.1295804 0.59788605] [0.58827463 0.6295804 0.90211395] [0.29648063 0.95771117 0.23449075] [0.70351937 0.45771117 0.26550925] [0.70351937 0.04228883 0.76550925] [0.29648063 0.54228883 0.73449075] [0.60666313 0.0606059 0.2835612 ] [0.39333687 0.5606059 0.2164388 ] [0.39333687 0.9393941 0.7164388 ] [0.60666313 0.4393941 0.7835612 ] [0.19231797 0.15381496 0.02846805] [0.80768203 0.65381496 0.47153195] [0.80768203 0.84618504 0.97153195] [0.19231797 0.34618504 0.52846805] [0.41219484 0.16435539 0.90954787] [0.58780516 0.66435539 0.59045213] [0.58780516 0.83564461 0.09045213] [0.41219484 0.33564461 0.40954787] [0.36808115 0.04139441 0.14518585] [0.63191885 0.54139441 0.35481415] [0.63191885 0.95860559 0.85481415] [0.36808115 0.45860559 0.64518585] [0.90961834 0.10396326 0.53036973] [0.09038166 0.60396326 0.96963027] [0.09038166 0.89603674 0.46963027] [0.90961834 0.39603674 0.03036973] [0.27284453 0.21704793 0.71650451] [0.72715547 0.71704793 0.78349549] [0.72715547 0.78295207 0.28349549] [0.27284453 0.28295207 0.21650451] [0.90081588 0.28516598 0.28914703] [0.09918412 0.78516598 0.21085297] [0.09918412 0.71483402 0.71085297] [0.90081588 0.21483402 0.78914703] [0.56204155 0.13515808 0.11278197] [0.43795845 0.63515808 0.38721803] [0.43795845 0.86484192 0.88721803] [0.56204155 0.36484192 0.61278197]] cellpar = Cell([[11.850090388681888, -1.544350518396553e-18, -0.24971160565276201], [-2.3696796596376127e-18, 8.743119521138848, 1.1395975043442655e-17], [-12.774328325709487, 7.338312434537752e-18, 5.906693122385136]]) forces = [[-1.70580333e-04 9.45451748e-04 -5.68173345e-04] [ 1.70580333e-04 9.45451748e-04 5.68173345e-04] [ 1.70580333e-04 -9.45451748e-04 5.68173345e-04] [-1.70580333e-04 -9.45451748e-04 -5.68173345e-04] [ 3.34183929e-04 -7.10425942e-05 -7.46736728e-04] [-3.34183929e-04 -7.10425942e-05 7.46736728e-04] [-3.34183929e-04 7.10425942e-05 7.46736728e-04] [ 3.34183929e-04 7.10425942e-05 -7.46736728e-04] [-6.33189067e-02 7.78082420e-02 4.32332372e-02] [ 6.33189067e-02 7.78082420e-02 -4.32332372e-02] [ 6.33189067e-02 -7.78082420e-02 -4.32332372e-02] [-6.33189067e-02 -7.78082420e-02 4.32332372e-02] [ 1.55954105e-03 1.76429940e-03 4.70902325e-04] [-1.55954105e-03 1.76429940e-03 -4.70902325e-04] [-1.55954105e-03 -1.76429940e-03 -4.70902325e-04] [ 1.55954105e-03 -1.76429940e-03 4.70902325e-04] [ 5.28086872e-05 6.26263461e-06 -6.16574043e-05] [-5.28086872e-05 6.26263461e-06 6.16574043e-05] [-5.28086872e-05 -6.26263461e-06 6.16574043e-05] [ 5.28086872e-05 -6.26263461e-06 -6.16574043e-05] [-2.07912526e-03 4.39846449e-03 -2.38904829e-03] [ 2.07912526e-03 4.39846449e-03 2.38904829e-03] [ 2.07912526e-03 -4.39846449e-03 2.38904829e-03] [-2.07912526e-03 -4.39846449e-03 -2.38904829e-03] [ 4.15159327e-03 9.46742114e-04 3.77318761e-03] [-4.15159327e-03 9.46742114e-04 -3.77318761e-03] [-4.15159327e-03 -9.46742114e-04 -3.77318761e-03] [ 4.15159327e-03 -9.46742114e-04 3.77318761e-03] [-3.83682248e-03 -2.24342724e-03 3.68674988e-03] [ 3.83682248e-03 -2.24342724e-03 -3.68674988e-03] [ 3.83682248e-03 2.24342724e-03 -3.68674988e-03] [-3.83682248e-03 2.24342724e-03 3.68674988e-03] [-3.17343557e-05 4.46864165e-05 -4.52745654e-05] [ 3.17343557e-05 4.46864165e-05 4.52745654e-05] [ 3.17343557e-05 -4.46864165e-05 4.52745654e-05] [-3.17343557e-05 -4.46864165e-05 -4.52745654e-05] [ 1.26961012e-04 -8.43643919e-05 2.76206505e-05] [-1.26961012e-04 -8.43643919e-05 -2.76206505e-05] [-1.26961012e-04 8.43643919e-05 -2.76206505e-05] [ 1.26961012e-04 8.43643919e-05 2.76206505e-05] [-1.91980796e-05 3.93420342e-07 7.14638237e-06] [ 1.91980796e-05 3.93420342e-07 -7.14638237e-06] [ 1.91980796e-05 -3.93420342e-07 -7.14638237e-06] [-1.91980796e-05 -3.93420342e-07 7.14638237e-06] [ 1.48895911e-04 -2.60695400e-04 -1.31225851e-04] [-1.48895911e-04 -2.60695400e-04 1.31225851e-04] [-1.48895911e-04 2.60695400e-04 1.31225851e-04] [ 1.48895911e-04 2.60695400e-04 -1.31225851e-04] [ 1.08096944e-04 -2.13348021e-04 1.29554220e-04] [-1.08096944e-04 -2.13348021e-04 -1.29554220e-04] [-1.08096944e-04 2.13348021e-04 -1.29554220e-04] [ 1.08096944e-04 2.13348021e-04 1.29554220e-04] [ 2.05033821e-02 -4.42863156e-02 -5.23040683e-02] [-2.05033821e-02 -4.42863156e-02 5.23040683e-02] [-2.05033821e-02 4.42863156e-02 5.23040683e-02] [ 2.05033821e-02 4.42863156e-02 -5.23040683e-02] [-6.97533881e-05 2.13113169e-04 -1.79938295e-04] [ 6.97533881e-05 2.13113169e-04 1.79938295e-04] [ 6.97533881e-05 -2.13113169e-04 1.79938295e-04] [-6.97533881e-05 -2.13113169e-04 -1.79938295e-04] [-2.39838797e-02 1.34685312e-02 -2.21876377e-02] [ 2.39838797e-02 1.34685312e-02 2.21876377e-02] [ 2.39838797e-02 -1.34685312e-02 2.21876377e-02] [-2.39838797e-02 -1.34685312e-02 -2.21876377e-02] [-2.18106217e-02 1.98679052e-02 1.69323706e-02] [ 2.18106217e-02 1.98679052e-02 -1.69323706e-02] [ 2.18106217e-02 -1.98679052e-02 -1.69323706e-02] [-2.18106217e-02 -1.98679052e-02 1.69323706e-02] [ 5.29788668e-04 -4.23149753e-04 1.36019277e-03] [-5.29788668e-04 -4.23149753e-04 -1.36019277e-03] [-5.29788668e-04 4.23149753e-04 -1.36019277e-03] [ 5.29788668e-04 4.23149753e-04 1.36019277e-03]] stress = [-4.43699021e-04 -1.90187026e-05 8.51458861e-05 -6.05985177e-23 -2.19263982e-04 -1.08652321e-22] energy per atom = -4.560840361237085 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0