element(s): ['C', 'H', 'O'] AFLOW prototype label: AB2C_oP80_60_c2d_5d_c2d Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.3779', '1.302355', '0.93903007', '0.0055976307', '0.39603281', '0.27320821', '0.63725026', '0.30410201', '0.40956961', '0.82695426', '0.36824384', '0.45774976', '0.44813508', '0.35556668', '0.30552576', '0.60793114', '0.43384904', '0.14950563', '0.61134274', '0.2752196', '0.48557147', '0.75967684', '0.43446358', '0.360958', '0.89501794', '0.45691948', '0.37316064', '0.57693153', '0.18202617', '0.27834912', '0.76608798', '0.28823648'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O'] representative atom coordinates = [[0. 0.00559763 0.25 ] [0.27320821 0.63725026 0.30410201] [0.40956961 0.82695426 0.36824384] [0.45774976 0.44813508 0.35556668] [0.30552576 0.60793114 0.43384904] [0.14950563 0.61134274 0.2752196 ] [0.48557147 0.75967684 0.43446358] [0.360958 0.89501794 0.45691948] [0. 0.39603281 0.25 ] [0.37316064 0.57693153 0.18202617] [0.27834912 0.76608798 0.28823648]] spacegroup = 60 cell = [[8.3779, 0, 0], [0, 10.911, 0], [0, 0, 7.8671]] ========================================= Step Time Energy fmax BFGS: 0 17:54:04 -481.570792 8.637399 BFGS: 1 17:54:04 -472.300191 30.400436 BFGS: 2 17:54:04 -476.231005 28.499503 BFGS: 3 17:54:04 -478.619190 20.051851 BFGS: 4 17:54:04 -483.845181 15.856841 BFGS: 5 17:54:05 -484.120149 9.090901 BFGS: 6 17:54:05 -487.248187 20.409264 BFGS: 7 17:54:05 -473.800052 39.019839 BFGS: 8 17:54:05 -479.596387 41.296764 BFGS: 9 17:54:05 -488.454333 12.754688 BFGS: 10 17:54:06 -488.639929 13.781699 BFGS: 11 17:54:06 -496.511046 8.059716 BFGS: 12 17:54:06 -501.220123 9.432826 BFGS: 13 17:54:07 -505.602837 15.620545 BFGS: 14 17:54:07 -510.978371 22.660081 BFGS: 15 17:54:08 -515.563422 31.692663 BFGS: 16 17:54:08 -525.456914 16.837685 BFGS: 17 17:54:09 -537.148603 11.436192 BFGS: 18 17:54:10 -548.379973 9.104413 BFGS: 19 17:54:11 -557.025157 11.883247 BFGS: 20 17:54:11 -569.180500 12.283624 BFGS: 21 17:54:12 -579.336919 17.575551 BFGS: 22 17:54:12 -598.517472 11.961177 BFGS: 23 17:54:12 -614.604799 13.823874 BFGS: 24 17:54:13 -632.153390 11.676143 BFGS: 25 17:54:14 -649.165172 11.679124 BFGS: 26 17:54:14 -665.139565 16.696132 BFGS: 27 17:54:15 -679.760728 23.589822 BFGS: 28 17:54:16 -694.078323 31.280837 BFGS: 29 17:54:16 -708.582354 39.263134 BFGS: 30 17:54:17 -721.851427 44.572150 BFGS: 31 17:54:18 -734.775801 49.573392 BFGS: 32 17:54:18 -747.016755 53.628704 BFGS: 33 17:54:19 -757.326825 58.642490 BFGS: 34 17:54:19 -765.591532 49.734421 BFGS: 35 17:54:20 -774.268656 47.403938 BFGS: 36 17:54:20 -782.572309 42.891783 BFGS: 37 17:54:21 -789.875040 49.682577 BFGS: 38 17:54:22 -793.384240 52.792199 BFGS: 39 17:54:23 -804.942070 45.496453 BFGS: 40 17:54:24 -815.168592 42.078334 BFGS: 41 17:54:25 -825.338325 37.222566 BFGS: 42 17:54:25 -835.750790 33.597927 BFGS: 43 17:54:26 -847.764796 29.368331 BFGS: 44 17:54:26 -860.272323 26.826229 BFGS: 45 17:54:27 -871.825182 25.181700 BFGS: 46 17:54:27 -881.813366 24.520744 BFGS: 47 17:54:28 -893.364192 24.351185 BFGS: 48 17:54:28 -909.145568 27.471290 BFGS: 49 17:54:29 -921.545795 31.331448 BFGS: 50 17:54:29 -933.189964 34.681046 BFGS: 51 17:54:30 -943.596151 36.559578 BFGS: 52 17:54:30 -952.971437 31.561488 BFGS: 53 17:54:31 -960.631222 28.305949 BFGS: 54 17:54:31 -967.403858 25.178827 BFGS: 55 17:54:32 -972.707680 24.344194 BFGS: 56 17:54:33 -977.968395 21.083685 BFGS: 57 17:54:34 -982.833380 20.623887 BFGS: 58 17:54:34 -990.586175 16.520030 BFGS: 59 17:54:35 -995.566581 19.726425 BFGS: 60 17:54:36 -1000.315193 21.275472 BFGS: 61 17:54:36 -1005.421309 19.861154 BFGS: 62 17:54:37 -1010.635229 21.552030 BFGS: 63 17:54:38 -1016.362560 24.030842 BFGS: 64 17:54:39 -1022.213792 26.062669 BFGS: 65 17:54:39 -1028.373859 27.746372 BFGS: 66 17:54:40 -1034.495798 29.000465 BFGS: 67 17:54:41 -1040.498250 29.563928 BFGS: 68 17:54:42 -1046.072177 29.364926 BFGS: 69 17:54:43 -1051.509243 28.341857 BFGS: 70 17:54:44 -1056.701200 26.802858 BFGS: 71 17:54:44 -1062.251642 24.953376 BFGS: 72 17:54:45 -1067.691869 23.079016 BFGS: 73 17:54:45 -1073.515990 21.861801 BFGS: 74 17:54:46 -1078.186601 21.898982 BFGS: 75 17:54:47 -1089.564220 21.324140 BFGS: 76 17:54:48 -1101.750894 21.631862 BFGS: 77 17:54:48 -1112.576713 18.312342 BFGS: 78 17:54:49 -1122.624605 26.271219 BFGS: 79 17:54:50 -1130.113663 24.558328 BFGS: 80 17:54:51 -1135.768361 15.661653 BFGS: 81 17:54:52 -1139.677935 22.084755 BFGS: 82 17:54:53 -1144.020057 15.870474 BFGS: 83 17:54:53 -1145.984171 13.571677 BFGS: 84 17:54:54 -1148.535297 14.420090 BFGS: 85 17:54:54 -1150.721477 14.999796 BFGS: 86 17:54:54 -1152.550301 15.402484 BFGS: 87 17:54:55 -1154.393216 15.629272 BFGS: 88 17:54:55 -1156.137414 15.718467 BFGS: 89 17:54:56 -1157.887332 15.679292 BFGS: 90 17:54:56 -1159.609086 15.520082 BFGS: 91 17:54:57 -1161.324489 15.434538 BFGS: 92 17:54:57 -1163.020189 15.857989 BFGS: 93 17:54:58 -1164.696352 16.095791 BFGS: 94 17:54:59 -1166.342356 16.168503 BFGS: 95 17:54:59 -1167.949324 16.039531 BFGS: 96 17:54:59 -1169.504683 15.721293 BFGS: 97 17:55:00 -1171.001239 15.338759 BFGS: 98 17:55:00 -1172.429961 15.183843 BFGS: 99 17:55:01 -1173.784955 14.951426 BFGS: 100 17:55:01 -1175.063479 14.627406 BFGS: 101 17:55:02 -1176.262605 14.237582 BFGS: 102 17:55:02 -1177.384115 13.764400 BFGS: 103 17:55:03 -1178.426324 13.245542 BFGS: 104 17:55:03 -1179.394636 12.649525 BFGS: 105 17:55:04 -1180.286563 12.037910 BFGS: 106 17:55:05 -1181.112641 11.345061 BFGS: 107 17:55:05 -1181.866428 10.680483 BFGS: 108 17:55:06 -1182.568044 9.917530 BFGS: 109 17:55:07 -1183.201542 9.220209 BFGS: 110 17:55:07 -1183.800473 8.926446 BFGS: 111 17:55:08 -1184.341507 8.794058 BFGS: 112 17:55:09 -1184.861292 8.701002 BFGS: 113 17:55:10 -1185.339598 8.540877 BFGS: 114 17:55:10 -1185.814066 8.427210 BFGS: 115 17:55:11 -1186.258068 8.244258 BFGS: 116 17:55:11 -1186.708903 8.096365 BFGS: 117 17:55:12 -1187.152122 7.919738 BFGS: 118 17:55:13 -1187.606634 7.747958 BFGS: 119 17:55:13 -1188.072238 7.580479 BFGS: 120 17:55:14 -1188.554498 7.417859 BFGS: 121 17:55:15 -1189.055832 7.276436 BFGS: 122 17:55:16 -1189.575528 7.161036 BFGS: 123 17:55:16 -1190.110606 7.329419 BFGS: 124 17:55:17 -1190.646158 7.535669 BFGS: 125 17:55:18 -1191.168711 7.673327 BFGS: 126 17:55:18 -1191.707455 7.892620 BFGS: 127 17:55:19 -1192.240590 8.605681 BFGS: 128 17:55:20 -1192.767939 9.460816 BFGS: 129 17:55:21 -1193.287940 10.338580 BFGS: 130 17:55:21 -1193.800329 11.227612 BFGS: 131 17:55:22 -1194.303666 12.133550 BFGS: 132 17:55:23 -1194.797241 13.044300 BFGS: 133 17:55:23 -1195.280623 13.958647 BFGS: 134 17:55:24 -1195.753653 14.871676 BFGS: 135 17:55:25 -1196.216135 15.781133 BFGS: 136 17:55:25 -1196.669238 16.679267 BFGS: 137 17:55:25 -1197.113470 17.569919 BFGS: 138 17:55:26 -1197.550771 18.446250 BFGS: 139 17:55:26 -1197.982672 19.314842 BFGS: 140 17:55:27 -1198.411700 20.169430 BFGS: 141 17:55:28 -1198.839824 21.016443 BFGS: 142 17:55:28 -1199.269515 21.848968 BFGS: 143 17:55:29 -1199.702125 22.666440 BFGS: 144 17:55:30 -1200.137051 23.441267 BFGS: 145 17:55:30 -1200.582105 24.242459 BFGS: 146 17:55:31 -1201.051599 25.024993 BFGS: 147 17:55:31 -1201.564806 25.857744 BFGS: 148 17:55:31 -1202.163015 26.698792 BFGS: 149 17:55:32 -1202.913371 27.658092 BFGS: 150 17:55:33 -1203.999728 28.708291 BFGS: 151 17:55:33 -1205.914922 30.137276 BFGS: 152 17:55:34 -1210.564177 31.895598 BFGS: 153 17:55:35 -1218.232875 33.452683 BFGS: 154 17:55:35 -1213.146662 56.107267 BFGS: 155 17:55:36 -1221.464730 31.459438 BFGS: 156 17:55:36 -1223.277705 30.985554 BFGS: 157 17:55:37 -1225.506416 30.778957 BFGS: 158 17:55:37 -1227.297413 29.999447 BFGS: 159 17:55:37 -1228.976743 29.939285 BFGS: 160 17:55:37 -1230.859449 29.103423 BFGS: 161 17:55:38 -1232.992558 29.133215 BFGS: 162 17:55:38 -1239.744453 27.487282 BFGS: 163 17:55:39 -1247.130030 21.705472 BFGS: 164 17:55:39 -1246.654792 27.118227 BFGS: 165 17:55:39 -1251.816624 14.275786 BFGS: 166 17:55:39 -1253.344412 12.324172 BFGS: 167 17:55:40 -1255.306516 11.274838 BFGS: 168 17:55:41 -1256.284790 13.519151 BFGS: 169 17:55:41 -1257.147991 15.393819 BFGS: 170 17:55:42 -1258.036017 16.483543 BFGS: 171 17:55:43 -1258.928448 17.437829 BFGS: 172 17:55:43 -1259.805349 18.040759 BFGS: 173 17:55:44 -1260.681333 18.577651 BFGS: 174 17:55:45 -1261.559178 18.962419 BFGS: 175 17:55:45 -1262.442897 19.295656 BFGS: 176 17:55:46 -1263.334402 19.563055 BFGS: 177 17:55:46 -1264.234034 19.803442 BFGS: 178 17:55:47 -1265.143162 20.018586 BFGS: 179 17:55:47 -1266.064056 20.222836 BFGS: 180 17:55:48 -1266.994543 20.424223 BFGS: 181 17:55:48 -1267.925214 20.638889 BFGS: 182 17:55:49 -1268.871236 20.865882 BFGS: 183 17:55:50 -1269.839809 21.270763 BFGS: 184 17:55:50 -1270.842443 21.871515 BFGS: 185 17:55:51 -1271.884277 22.474205 BFGS: 186 17:55:52 -1272.979037 23.079132 BFGS: 187 17:55:53 -1274.130621 23.682399 BFGS: 188 17:55:53 -1275.353860 24.287598 BFGS: 189 17:55:54 -1276.647102 24.878393 BFGS: 190 17:55:54 -1277.998889 25.464983 BFGS: 191 17:55:55 -1279.378305 26.028633 BFGS: 192 17:55:56 -1280.732797 26.586910 BFGS: 193 17:55:56 -1282.034439 27.100705 BFGS: 194 17:55:57 -1283.226602 27.591707 BFGS: 195 17:55:58 -1284.258179 28.042244 BFGS: 196 17:55:59 -1285.103271 28.490558 BFGS: 197 17:56:00 -1285.811003 28.996093 BFGS: 198 17:56:01 -1286.489303 29.697341 BFGS: 199 17:56:02 -1287.215582 30.583425 BFGS: 200 17:56:02 -1288.011825 31.601740 BFGS: 201 17:56:03 -1288.746846 32.460901 BFGS: 202 17:56:03 -1289.450035 33.245022 BFGS: 203 17:56:04 -1290.146145 33.926232 BFGS: 204 17:56:04 -1290.836708 34.590955 BFGS: 205 17:56:05 -1291.530691 35.162001 BFGS: 206 17:56:06 -1292.222766 35.732726 BFGS: 207 17:56:07 -1292.919299 36.202104 BFGS: 208 17:56:07 -1293.613923 36.661668 BFGS: 209 17:56:08 -1294.311309 37.014693 BFGS: 210 17:56:10 -1295.005984 37.332153 BFGS: 211 17:56:10 -1295.700572 37.537912 BFGS: 212 17:56:11 -1296.390952 37.679845 BFGS: 213 17:56:11 -1297.078044 37.701030 BFGS: 214 17:56:12 -1297.758324 37.632915 BFGS: 215 17:56:13 -1298.431966 37.435644 BFGS: 216 17:56:14 -1299.096134 37.132051 BFGS: 217 17:56:15 -1299.750631 36.695534 BFGS: 218 17:56:15 -1300.393287 36.145291 BFGS: 219 17:56:16 -1301.023881 35.466382 BFGS: 220 17:56:17 -1301.640875 34.676987 BFGS: 221 17:56:18 -1302.244172 33.771817 BFGS: 222 17:56:18 -1302.832784 32.768584 BFGS: 223 17:56:19 -1303.406821 31.669875 BFGS: 224 17:56:20 -1303.965261 30.489920 BFGS: 225 17:56:20 -1304.508036 29.237594 BFGS: 226 17:56:21 -1305.034904 27.923510 BFGS: 227 17:56:22 -1305.545722 26.562456 BFGS: 228 17:56:22 -1306.040116 25.156442 BFGS: 229 17:56:23 -1306.518158 23.725658 BFGS: 230 17:56:24 -1306.979358 22.268428 BFGS: 231 17:56:25 -1307.424058 20.807257 BFGS: 232 17:56:26 -1307.851803 19.335863 BFGS: 233 17:56:26 -1308.263304 17.883235 BFGS: 234 17:56:27 -1308.657650 16.435889 BFGS: 235 17:56:27 -1309.036520 15.035373 BFGS: 236 17:56:28 -1309.399015 13.649153 BFGS: 237 17:56:28 -1309.746946 13.077644 BFGS: 238 17:56:29 -1310.079062 12.500970 BFGS: 239 17:56:30 -1310.397993 11.935695 BFGS: 240 17:56:30 -1310.701603 11.329570 BFGS: 241 17:56:31 -1310.993988 10.753658 BFGS: 242 17:56:32 -1311.271207 10.124708 BFGS: 243 17:56:33 -1311.538848 9.547924 BFGS: 244 17:56:33 -1311.791854 9.538100 BFGS: 245 17:56:34 -1312.036772 9.873281 BFGS: 246 17:56:35 -1312.268728 10.427428 BFGS: 247 17:56:36 -1312.493632 10.685096 BFGS: 248 17:56:37 -1312.708462 11.068667 BFGS: 249 17:56:38 -1312.917050 11.247203 BFGS: 250 17:56:39 -1313.118328 11.473071 BFGS: 251 17:56:39 -1313.314205 11.562936 BFGS: 252 17:56:40 -1313.504607 11.660541 BFGS: 253 17:56:41 -1313.691068 11.668696 BFGS: 254 17:56:41 -1313.873696 11.664502 BFGS: 255 17:56:42 -1314.053419 11.602263 BFGS: 256 17:56:42 -1314.230417 11.524108 BFGS: 257 17:56:43 -1314.405217 11.409535 BFGS: 258 17:56:44 -1314.577924 11.282395 BFGS: 259 17:56:45 -1314.748792 11.134106 BFGS: 260 17:56:46 -1314.917832 10.978764 BFGS: 261 17:56:46 -1315.085136 10.812939 BFGS: 262 17:56:47 -1315.250716 10.645369 BFGS: 263 17:56:48 -1315.414301 10.475335 BFGS: 264 17:56:49 -1315.576082 10.308331 BFGS: 265 17:56:50 -1315.736120 10.141769 BFGS: 266 17:56:50 -1315.894378 9.981117 BFGS: 267 17:56:51 -1316.050877 9.827742 BFGS: 268 17:56:52 -1316.205498 9.675872 BFGS: 269 17:56:53 -1316.358506 9.537204 BFGS: 270 17:56:53 -1316.510014 9.398805 BFGS: 271 17:56:54 -1316.659985 9.307362 BFGS: 272 17:56:54 -1316.808577 9.299346 BFGS: 273 17:56:55 -1316.955791 9.294846 BFGS: 274 17:56:56 -1317.101802 9.285108 BFGS: 275 17:56:57 -1317.246621 9.279575 BFGS: 276 17:56:58 -1317.390431 9.269533 BFGS: 277 17:56:58 -1317.533239 9.264195 BFGS: 278 17:56:59 -1317.675232 9.254657 BFGS: 279 17:56:59 -1317.816402 9.250227 BFGS: 280 17:57:00 -1317.956936 9.241607 BFGS: 281 17:57:01 -1318.096805 9.238470 BFGS: 282 17:57:02 -1318.236196 9.230944 BFGS: 283 17:57:03 -1318.375058 9.229273 BFGS: 284 17:57:03 -1318.513580 9.222881 BFGS: 285 17:57:04 -1318.651682 9.222707 BFGS: 286 17:57:05 -1318.789560 9.217437 BFGS: 287 17:57:05 -1318.927108 9.218678 BFGS: 288 17:57:06 -1319.064528 9.214529 BFGS: 289 17:57:06 -1319.201688 9.217005 BFGS: 290 17:57:07 -1319.338795 9.214025 BFGS: 291 17:57:08 -1319.475704 9.217479 BFGS: 292 17:57:08 -1319.612614 9.215756 BFGS: 293 17:57:09 -1319.749378 9.293442 BFGS: 294 17:57:10 -1319.886260 9.423719 BFGS: 295 17:57:11 -1320.022814 9.537592 BFGS: 296 17:57:11 -1320.159696 9.659630 BFGS: 297 17:57:12 -1320.296172 9.769726 BFGS: 298 17:57:13 -1320.432666 9.885746 BFGS: 299 17:57:13 -1320.569225 9.990188 BFGS: 300 17:57:14 -1320.705884 10.099355 BFGS: 301 17:57:15 -1320.842608 10.200960 BFGS: 302 17:57:15 -1320.979428 10.304653 BFGS: 303 17:57:16 -1321.116312 10.402741 BFGS: 304 17:57:16 -1321.253286 10.501744 BFGS: 305 17:57:17 -1321.390322 10.596379 BFGS: 306 17:57:18 -1321.527438 10.691291 BFGS: 307 17:57:19 -1321.664613 10.782705 BFGS: 308 17:57:19 -1321.801860 10.874018 BFGS: 309 17:57:20 -1321.939159 10.962493 BFGS: 310 17:57:21 -1322.076635 11.050635 BFGS: 311 17:57:22 -1322.214174 11.137350 BFGS: 312 17:57:22 -1322.351864 11.226463 BFGS: 313 17:57:23 -1322.489812 11.309588 BFGS: 314 17:57:24 -1322.627774 11.392671 BFGS: 315 17:57:24 -1322.766213 11.475360 BFGS: 316 17:57:25 -1322.904843 11.559421 BFGS: 317 17:57:26 -1323.043902 11.637688 BFGS: 318 17:57:27 -1323.183198 11.714777 BFGS: 319 17:57:28 -1323.323050 11.791818 BFGS: 320 17:57:28 -1323.463264 11.865333 BFGS: 321 17:57:28 -1323.604420 11.942751 BFGS: 322 17:57:29 -1323.745807 12.012694 BFGS: 323 17:57:29 -1323.887601 12.088732 BFGS: 324 17:57:29 -1324.029717 12.154478 BFGS: 325 17:57:30 -1324.172466 12.230724 BFGS: 326 17:57:31 -1324.315867 12.287600 BFGS: 327 17:57:32 -1324.460206 12.367702 BFGS: 328 17:57:33 -1324.604917 12.409134 BFGS: 329 17:57:34 -1324.750648 12.581060 BFGS: 330 17:57:34 -1324.896465 12.687753 BFGS: 331 17:57:35 -1325.043063 12.740633 BFGS: 332 17:57:35 -1325.190215 12.802931 BFGS: 333 17:57:35 -1325.338143 12.861585 BFGS: 334 17:57:36 -1325.487327 12.916723 BFGS: 335 17:57:36 -1325.637103 12.972761 BFGS: 336 17:57:36 -1325.787521 13.028720 BFGS: 337 17:57:38 -1325.938841 13.081048 BFGS: 338 17:57:38 -1326.090868 13.134674 BFGS: 339 17:57:40 -1326.243651 13.185871 BFGS: 340 17:57:41 -1326.397286 13.230347 BFGS: 341 17:57:42 -1326.552069 13.284669 BFGS: 342 17:57:42 -1326.707767 13.330787 BFGS: 343 17:57:44 -1326.864269 13.376709 BFGS: 344 17:57:45 -1327.021598 13.421188 BFGS: 345 17:57:45 -1327.179774 13.464373 BFGS: 346 17:57:46 -1327.338907 13.506267 BFGS: 347 17:57:47 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-2219.317477 47.225469 BFGS: 1727 18:17:03 -2220.462223 48.065758 BFGS: 1728 18:17:05 -2221.628257 49.174264 BFGS: 1729 18:17:06 -2222.800040 49.387291 BFGS: 1730 18:17:07 -2223.971345 49.731922 BFGS: 1731 18:17:09 -2225.155075 49.923675 BFGS: 1732 18:17:10 -2226.372499 49.603110 BFGS: 1733 18:17:11 -2228.040726 50.504208 BFGS: 1734 18:17:13 -2229.570748 50.924627 BFGS: 1735 18:17:14 -2231.129323 51.387018 BFGS: 1736 18:17:15 -2232.738916 51.897992 BFGS: 1737 18:17:16 -2234.378086 52.462576 BFGS: 1738 18:17:17 -2236.048080 53.051321 BFGS: 1739 18:17:18 -2237.745183 53.692560 BFGS: 1740 18:17:20 -2239.471842 54.360169 BFGS: 1741 18:17:22 -2241.222233 55.062583 BFGS: 1742 18:17:22 -2242.998479 55.796159 BFGS: 1743 18:17:23 -2244.792975 56.554738 BFGS: 1744 18:17:24 -2246.604373 57.327791 BFGS: 1745 18:17:25 -2248.418960 58.114181 BFGS: 1746 18:17:27 -2250.248185 58.923718 BFGS: 1747 18:17:28 -2252.081005 59.741282 BFGS: 1748 18:17:29 -2253.916528 60.567175 BFGS: 1749 18:17:30 -2255.765363 61.410419 BFGS: 1750 18:17:31 -2257.611877 62.265499 BFGS: 1751 18:17:33 -2259.456732 63.123466 BFGS: 1752 18:17:34 -2261.285239 63.968436 BFGS: 1753 18:17:35 -2263.127087 64.831966 BFGS: 1754 18:17:37 -2264.940505 65.675427 BFGS: 1755 18:17:38 -2266.742470 66.491663 BFGS: 1756 18:17:40 -2268.548736 67.327213 BFGS: 1757 18:17:41 -2270.358300 68.144883 BFGS: 1758 18:17:42 -2272.170326 68.970396 BFGS: 1759 18:17:44 -2274.001397 69.802073 BFGS: 1760 18:17:44 -2275.840679 70.634179 BFGS: 1761 18:17:46 -2277.703840 71.476293 BFGS: 1762 18:17:48 -2279.612158 72.340774 BFGS: 1763 18:17:49 -2281.554045 73.229479 BFGS: 1764 18:17:50 -2283.526482 74.123738 BFGS: 1765 18:17:52 -2285.559113 75.048187 BFGS: 1766 18:17:53 -2287.627900 75.987603 BFGS: 1767 18:17:54 -2289.756824 76.943139 BFGS: 1768 18:17:55 -2291.945596 77.927534 BFGS: 1769 18:17:56 -2294.198384 78.913100 BFGS: 1770 18:17:58 -2296.529001 79.939704 BFGS: 1771 18:17:58 -2298.910830 80.944720 BFGS: 1772 18:17:59 -2301.364925 81.957605 BFGS: 1773 18:18:00 -2303.888949 82.965875 BFGS: 1774 18:18:01 -2306.478649 83.962861 BFGS: 1775 18:18:01 -2309.126001 84.928326 BFGS: 1776 18:18:02 -2311.840284 85.873317 BFGS: 1777 18:18:04 -2314.603232 86.777189 BFGS: 1778 18:18:05 -2317.414770 87.631725 BFGS: 1779 18:18:06 -2320.251064 88.423077 BFGS: 1780 18:18:08 -2323.076559 89.115304 BFGS: 1781 18:18:09 -2325.889396 89.718622 BFGS: 1782 18:18:10 -2328.634116 90.189793 BFGS: 1783 18:18:11 -2331.293255 90.502588 BFGS: 1784 18:18:12 -2333.774314 90.595252 BFGS: 1785 18:18:14 -2336.377022 90.793410 BFGS: 1786 18:18:15 -2339.023458 90.957133 BFGS: 1787 18:18:17 -2341.746337 91.193424 BFGS: 1788 18:18:18 -2344.598559 91.451978 BFGS: 1789 18:18:20 -2347.646570 91.755901 BFGS: 1790 18:18:20 -2350.971856 92.142941 BFGS: 1791 18:18:22 -2354.656120 92.650976 BFGS: 1792 18:18:23 -2358.065042 93.266181 BFGS: 1793 18:18:23 -2361.031824 93.966079 BFGS: 1794 18:18:25 -2363.614726 94.770143 BFGS: 1795 18:18:26 -2365.891078 95.639991 BFGS: 1796 18:18:27 -2367.727162 96.435621 BFGS: 1797 18:18:28 -2369.298447 97.154324 BFGS: 1798 18:18:30 -2370.723507 97.822761 BFGS: 1799 18:18:32 -2372.068270 98.443588 BFGS: 1800 18:18:33 -2373.376857 99.059532 BFGS: 1801 18:18:35 -2374.674459 99.660285 BFGS: 1802 18:18:36 -2375.977191 100.235368 BFGS: 1803 18:18:36 -2377.288519 100.791619 BFGS: 1804 18:18:37 -2378.616240 101.306884 BFGS: 1805 18:18:39 -2379.956306 101.785708 BFGS: 1806 18:18:41 -2381.312426 102.215238 BFGS: 1807 18:18:42 -2382.676021 102.595878 BFGS: 1808 18:18:43 -2384.048655 102.921435 BFGS: 1809 18:18:45 -2385.420423 103.189815 BFGS: 1810 18:18:46 -2386.791991 103.400209 BFGS: 1811 18:18:48 -2388.152725 103.556036 BFGS: 1812 18:18:48 -2389.498468 103.650150 BFGS: 1813 18:18:50 -2390.832912 103.699059 BFGS: 1814 18:18:50 -2392.154833 103.666345 BFGS: 1815 18:18:52 -2393.461135 103.583513 BFGS: 1816 18:18:54 -2394.755430 103.394742 BFGS: 1817 18:18:55 -2396.039833 103.152919 BFGS: 1818 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-2796.942085 13.959684 BFGS: 1911 18:21:03 -2801.943407 13.904384 BFGS: 1912 18:21:05 -2806.067294 14.265450 BFGS: 1913 18:21:06 -2809.352408 14.592637 BFGS: 1914 18:21:07 -2812.030989 14.917589 BFGS: 1915 18:21:08 -2814.169535 15.164470 BFGS: 1916 18:21:09 -2816.114623 15.349152 BFGS: 1917 18:21:10 -2817.657809 15.404694 BFGS: 1918 18:21:12 -2819.049396 15.397490 BFGS: 1919 18:21:13 -2820.137599 15.264686 BFGS: 1920 18:21:15 -2821.111504 15.106225 BFGS: 1921 18:21:15 -2821.928452 14.894034 BFGS: 1922 18:21:17 -2822.681828 14.703483 BFGS: 1923 18:21:19 -2823.349375 14.506326 BFGS: 1924 18:21:21 -2823.969155 14.356037 BFGS: 1925 18:21:23 -2824.527951 14.213497 BFGS: 1926 18:21:25 -2825.045501 14.124302 BFGS: 1927 18:21:27 -2825.514422 14.040666 BFGS: 1928 18:21:28 -2825.959695 14.000649 BFGS: 1929 18:21:28 -2826.386162 13.964760 BFGS: 1930 18:21:30 -2826.849671 13.972254 BFGS: 1931 18:21:31 -2827.405413 14.462701 BFGS: 1932 18:21:32 -2828.166637 14.409299 BFGS: 1933 18:21:34 -2829.123822 14.005029 BFGS: 1934 18:21:36 -2829.953007 13.888319 BFGS: 1935 18:21:38 -2830.754652 13.619423 BFGS: 1936 18:21:40 -2831.616883 13.065693 BFGS: 1937 18:21:42 -2832.159663 12.540105 BFGS: 1938 18:21:45 -2832.579712 12.057057 BFGS: 1939 18:21:48 -2832.926932 11.776377 BFGS: 1940 18:21:49 -2833.221518 11.591950 BFGS: 1941 18:21:51 -2833.472216 11.405727 BFGS: 1942 18:21:53 -2833.689170 11.197209 BFGS: 1943 18:21:54 -2833.881561 10.953437 BFGS: 1944 18:21:56 -2834.062232 10.657913 BFGS: 1945 18:21:58 -2834.254514 10.290874 BFGS: 1946 18:22:01 -2834.447551 9.995776 BFGS: 1947 18:22:02 -2834.688933 9.832549 BFGS: 1948 18:22:04 -2834.919281 9.905052 BFGS: 1949 18:22:06 -2835.188524 10.128834 BFGS: 1950 18:22:06 -2835.433028 10.257131 BFGS: 1951 18:22:08 -2835.910068 10.608269 BFGS: 1952 18:22:10 -2836.486067 11.153602 BFGS: 1953 18:22:12 -2836.848457 11.445979 BFGS: 1954 18:22:13 -2837.210698 11.650978 BFGS: 1955 18:22:14 -2837.587274 11.779890 BFGS: 1956 18:22:16 -2837.981062 11.847512 BFGS: 1957 18:22:17 -2838.387093 11.846388 BFGS: 1958 18:22:18 -2838.802098 11.764559 BFGS: 1959 18:22:19 -2839.211950 11.608241 BFGS: 1960 18:22:21 -2839.602565 11.377869 BFGS: 1961 18:22:23 -2839.982279 11.075599 BFGS: 1962 18:22:24 -2840.359556 10.705522 BFGS: 1963 18:22:25 -2840.746264 10.271017 BFGS: 1964 18:22:27 -2841.158848 10.749891 BFGS: 1965 18:22:27 -2841.615778 11.885869 BFGS: 1966 18:22:29 -2842.155484 12.994815 BFGS: 1967 18:22:30 -2842.755735 13.769478 BFGS: 1968 18:22:30 -2843.442032 14.078787 BFGS: 1969 18:22:31 -2844.196182 13.869829 BFGS: 1970 18:22:33 -2844.989084 14.736882 BFGS: 1971 18:22:33 -2845.598542 15.017165 BFGS: 1972 18:22:35 -2846.247911 14.681605 BFGS: 1973 18:22:36 -2846.676456 14.281617 BFGS: 1974 18:22:38 -2847.030495 13.902203 BFGS: 1975 18:22:39 -2847.344528 13.591529 BFGS: 1976 18:22:40 -2847.644501 13.314400 BFGS: 1977 18:22:41 -2847.937207 13.070855 BFGS: 1978 18:22:43 -2848.233430 12.824824 BFGS: 1979 18:22:45 -2848.536810 12.578801 BFGS: 1980 18:22:46 -2848.846690 12.339142 BFGS: 1981 18:22:48 -2849.167915 12.087354 BFGS: 1982 18:22:49 -2849.500853 11.835056 BFGS: 1983 18:22:50 -2849.845725 11.580167 BFGS: 1984 18:22:52 -2850.203331 11.502711 BFGS: 1985 18:22:53 -2850.573993 11.431508 BFGS: 1986 18:22:55 -2850.958181 11.355938 BFGS: 1987 18:22:55 -2851.354691 11.279264 BFGS: 1988 18:22:57 -2851.763711 11.204604 BFGS: 1989 18:22:58 -2852.185417 11.134165 BFGS: 1990 18:22:59 -2852.619830 11.173446 BFGS: 1991 18:23:01 -2853.066047 11.517632 BFGS: 1992 18:23:02 -2853.520433 12.017780 BFGS: 1993 18:23:04 -2853.980401 12.793119 BFGS: 1994 18:23:05 -2854.311866 13.647323 BFGS: 1995 18:23:06 -2854.535390 13.853887 BFGS: 1996 18:23:07 -2854.792347 13.828565 BFGS: 1997 18:23:08 -2855.009199 13.646697 BFGS: 1998 18:23:09 -2855.214349 13.373268 BFGS: 1999 18:23:10 -2855.420385 13.032420 BFGS: 2000 18:23:11 -2855.643514 12.621089 BFGS: 2001 18:23:12 -2855.906237 12.097272 BFGS: 2002 18:23:13 -2856.273810 11.300602 BFGS: 2003 18:23:14 -2856.709892 10.320256 BFGS: 2004 18:23:16 -2857.109750 9.995176 BFGS: 2005 18:23:17 -2857.363645 9.840780 BFGS: 2006 18:23:18 -2857.578676 9.718060 BFGS: 2007 18:23:19 -2857.766485 9.609275 BFGS: 2008 18:23:20 -2857.930182 9.519835 BFGS: 2009 18:23:21 -2858.072020 9.450164 BFGS: 2010 18:23:22 -2858.202902 9.387674 BFGS: 2011 18:23:24 -2858.351826 9.301276 BFGS: 2012 18:23:25 -2858.548998 9.388864 BFGS: 2013 18:23:27 -2858.997735 10.163275 BFGS: 2014 18:23:29 -2859.578726 10.969156 BFGS: 2015 18:23:30 -2859.977044 11.071457 BFGS: 2016 18:23:31 -2860.279649 10.929929 BFGS: 2017 18:23:33 -2860.431562 10.933329 BFGS: 2018 18:23:34 -2860.558054 11.145382 BFGS: 2019 18:23:35 -2860.663304 11.362757 BFGS: 2020 18:23:36 -2860.719071 11.473337 BFGS: 2021 18:23:37 -2860.746745 11.490931 BFGS: 2022 18:23:38 -2860.770284 11.483982 BFGS: 2023 18:23:38 -2860.796044 11.461848 BFGS: 2024 18:23:39 -2860.838896 11.525142 BFGS: 2025 18:23:40 -2860.904811 11.661842 BFGS: 2026 18:23:42 -2861.030518 12.159486 BFGS: 2027 18:23:44 -2861.242699 12.951768 BFGS: 2028 18:23:45 -2861.680726 14.607929 BFGS: 2029 18:23:47 -2862.394142 16.668808 BFGS: 2030 18:23:48 -2863.302094 18.588527 BFGS: 2031 18:23:50 -2864.256531 19.939157 BFGS: 2032 18:23:52 -2865.280284 20.893530 BFGS: 2033 18:23:53 -2866.375671 21.473500 BFGS: 2034 18:23:54 -2867.565732 21.686291 BFGS: 2035 18:23:55 -2868.811769 21.311042 BFGS: 2036 18:23:57 -2869.943627 19.611066 BFGS: 2037 18:23:59 -2870.168412 18.584228 BFGS: 2038 18:24:00 -2870.362346 17.193808 BFGS: 2039 18:24:01 -2870.423943 16.534173 BFGS: 2040 18:24:03 -2870.472058 16.755934 BFGS: 2041 18:24:06 -2870.511638 17.233601 BFGS: 2042 18:24:07 -2870.532165 17.578444 BFGS: 2043 18:24:09 -2870.574434 18.125708 BFGS: 2044 18:24:11 -2870.612471 18.423994 BFGS: 2045 18:24:13 -2870.696671 18.662363 BFGS: 2046 18:24:16 -2870.817535 18.584957 BFGS: 2047 18:24:17 -2871.053349 18.157590 BFGS: 2048 18:24:19 -2871.525033 17.209964 BFGS: 2049 18:24:20 -2872.614189 15.502998 BFGS: 2050 18:24:21 -2874.757862 15.585634 BFGS: 2051 18:24:23 -2877.610744 15.326129 BFGS: 2052 18:24:25 -2880.973604 14.890503 BFGS: 2053 18:24:27 -2884.756087 14.446518 BFGS: 2054 18:24:27 -2888.640880 14.201997 BFGS: 2055 18:24:28 -2892.578662 13.687196 BFGS: 2056 18:24:30 -2896.381174 13.184826 BFGS: 2057 18:24:30 -2900.179210 12.542883 BFGS: 2058 18:24:31 -2903.766444 12.086170 BFGS: 2059 18:24:32 -2907.481571 11.434404 BFGS: 2060 18:24:33 -2910.713493 11.182722 BFGS: 2061 18:24:34 -2914.278166 10.593472 BFGS: 2062 18:24:35 -2916.996325 10.576259 BFGS: 2063 18:24:37 -2920.157501 9.846189 BFGS: 2064 18:24:38 -2922.135219 10.231593 BFGS: 2065 18:24:40 -2924.737916 9.405690 BFGS: 2066 18:24:42 -2926.332118 9.485664 BFGS: 2067 18:24:43 -2927.898398 9.125772 BFGS: 2068 18:24:44 -2929.175306 9.247110 BFGS: 2069 18:24:45 -2930.248438 9.041980 BFGS: 2070 18:24:45 -2931.102006 9.169654 BFGS: 2071 18:24:47 -2931.827053 8.931327 BFGS: 2072 18:24:48 -2932.342792 9.105719 BFGS: 2073 18:24:50 -2932.861135 8.912770 BFGS: 2074 18:24:51 -2933.229230 8.982660 BFGS: 2075 18:24:52 -2933.644608 8.874407 BFGS: 2076 18:24:54 -2934.014622 8.843347 BFGS: 2077 18:24:55 -2934.418575 8.786697 BFGS: 2078 18:24:56 -2934.832781 8.744464 BFGS: 2079 18:24:57 -2935.443452 8.854684 BFGS: 2080 18:24:58 -2936.372391 9.222154 BFGS: 2081 18:25:00 -2937.888613 8.975410 BFGS: 2082 18:25:01 -2940.197343 9.998196 BFGS: 2083 18:25:03 -2942.998413 8.437527 BFGS: 2084 18:25:04 -2944.773450 12.266779 BFGS: 2085 18:25:05 -2948.315636 8.644990 BFGS: 2086 18:25:07 -2950.785792 8.965767 BFGS: 2087 18:25:08 -2952.307897 8.474514 BFGS: 2088 18:25:10 -2953.763987 8.525555 BFGS: 2089 18:25:12 -2955.142512 8.472433 BFGS: 2090 18:25:14 -2956.502817 8.539996 BFGS: 2091 18:25:15 -2957.849780 8.792872 BFGS: 2092 18:25:17 -2959.190563 9.525978 BFGS: 2093 18:25:20 -2960.522665 10.297431 BFGS: 2094 18:25:21 -2961.854589 11.083568 BFGS: 2095 18:25:22 -2963.176224 11.868443 BFGS: 2096 18:25:23 -2964.502611 12.652526 BFGS: 2097 18:25:24 -2965.809143 13.437818 BFGS: 2098 18:25:26 -2967.125867 14.209144 BFGS: 2099 18:25:27 -2968.411523 14.982732 BFGS: 2100 18:25:28 -2969.713096 15.733660 BFGS: 2101 18:25:29 -2970.968043 16.484685 BFGS: 2102 18:25:31 -2972.250661 17.215941 BFGS: 2103 18:25:32 -2973.471965 17.931777 BFGS: 2104 18:25:34 -2974.713881 18.639530 BFGS: 2105 18:25:35 -2975.893511 19.319904 BFGS: 2106 18:25:36 -2977.089913 20.012904 BFGS: 2107 18:25:38 -2978.218452 20.661083 BFGS: 2108 18:25:40 -2979.357479 21.337807 BFGS: 2109 18:25:41 -2980.432337 21.955677 BFGS: 2110 18:25:42 -2981.507497 22.613939 BFGS: 2111 18:25:42 -2982.521456 23.202632 BFGS: 2112 18:25:44 -2983.522079 23.849674 BFGS: 2113 18:25:45 -2984.474482 24.391511 BFGS: 2114 18:25:47 -2985.398324 25.019177 BFGS: 2115 18:25:48 -2986.293708 25.539141 BFGS: 2116 18:25:49 -2987.137861 26.123970 BFGS: 2117 18:25:50 -2987.972515 26.618808 BFGS: 2118 18:25:51 -2988.744798 27.160364 BFGS: 2119 18:25:53 -2989.515830 27.623946 BFGS: 2120 18:25:54 -2990.223709 28.113389 BFGS: 2121 18:25:55 -2990.936581 28.522399 BFGS: 2122 18:25:57 -2991.586040 28.945968 BFGS: 2123 18:25:58 -2992.259364 29.283776 BFGS: 2124 18:25:59 -2992.869086 29.604213 BFGS: 2125 18:25:59 -2993.515750 29.874935 BFGS: 2126 18:26:00 -2994.126571 30.008031 BFGS: 2127 18:26:00 -2994.745007 30.232032 BFGS: 2128 18:26:01 -2995.421026 30.093901 BFGS: 2129 18:26:01 -2996.030197 30.178060 BFGS: 2130 18:26:03 -2996.805382 29.854836 BFGS: 2131 18:26:04 -2997.504219 29.554935 BFGS: 2132 18:26:04 -2998.450982 29.010873 BFGS: 2133 18:26:06 -2999.350982 28.074761 BFGS: 2134 18:26:08 -3000.649524 27.035372 BFGS: 2135 18:26:10 -3001.978955 24.776891 BFGS: 2136 18:26:12 -3004.111800 21.846371 BFGS: 2137 18:26:13 -3006.547192 15.720585 BFGS: 2138 18:26:15 -3007.997473 16.259210 BFGS: 2139 18:26:16 -3008.712080 16.162169 BFGS: 2140 18:26:17 -3009.473084 15.610293 BFGS: 2141 18:26:18 -3010.125341 15.028219 BFGS: 2142 18:26:19 -3010.766762 14.295518 BFGS: 2143 18:26:20 -3011.299871 13.934479 BFGS: 2144 18:26:21 -3011.737044 13.917299 BFGS: 2145 18:26:22 -3012.007656 13.539744 BFGS: 2146 18:26:23 -3012.101568 13.706742 BFGS: 2147 18:26:24 -3012.194981 13.978924 BFGS: 2148 18:26:26 -3012.337156 14.132267 BFGS: 2149 18:26:27 -3012.397481 14.528268 BFGS: 2150 18:26:28 -3012.429359 14.425981 BFGS: 2151 18:26:29 -3012.454754 14.356561 BFGS: 2152 18:26:29 -3012.492972 14.191007 BFGS: 2153 18:26:31 -3012.537926 13.958368 BFGS: 2154 18:26:32 -3012.578243 13.838755 BFGS: 2155 18:26:34 -3012.603702 13.823836 BFGS: 2156 18:26:35 -3012.621429 14.023201 BFGS: 2157 18:26:37 -3012.640989 14.266628 BFGS: 2158 18:26:38 -3012.664387 14.595589 BFGS: 2159 18:26:41 -3012.686553 14.779626 BFGS: 2160 18:26:42 -3012.702858 14.822467 BFGS: 2161 18:26:43 -3012.714932 14.740652 BFGS: 2162 18:26:45 -3012.729749 14.625219 BFGS: 2163 18:26:45 -3012.752227 14.465558 BFGS: 2164 18:26:47 -3012.798536 14.234144 BFGS: 2165 18:26:47 -3012.889615 13.896376 BFGS: 2166 18:26:48 -3013.074790 13.407551 BFGS: 2167 18:26:50 -3013.460742 12.653124 BFGS: 2168 18:26:52 -3014.228190 11.833627 BFGS: 2169 18:26:53 -3015.678762 11.070838 BFGS: 2170 18:26:55 -3017.834976 9.421826 BFGS: 2171 18:26:56 -3019.463005 8.263845 BFGS: 2172 18:26:56 -3020.694214 9.536269 BFGS: 2173 18:26:58 -3021.025942 10.337463 BFGS: 2174 18:26:59 -3021.087402 10.425595 BFGS: 2175 18:27:01 -3021.110608 10.442095 BFGS: 2176 18:27:02 -3021.124713 10.267996 BFGS: 2177 18:27:03 -3021.136510 10.106574 BFGS: 2178 18:27:04 -3021.144064 9.882254 BFGS: 2179 18:27:05 -3021.148857 9.783843 BFGS: 2180 18:27:06 -3021.151126 9.688354 BFGS: 2181 18:27:06 -3021.152344 9.659576 BFGS: 2182 18:27:07 -3021.152692 9.647647 BFGS: 2183 18:27:08 -3021.153241 9.670824 BFGS: 2184 18:27:08 -3021.153479 9.691488 BFGS: 2185 18:27:10 -3021.154218 9.782643 BFGS: 2186 18:27:11 -3021.155286 9.847458 BFGS: 2187 18:27:11 -3021.159303 9.994909 BFGS: 2188 18:27:11 -3021.168435 10.186173 BFGS: 2189 18:27:12 -3021.192566 10.464893 BFGS: 2190 18:27:13 -3021.253023 10.853100 BFGS: 2191 18:27:14 -3021.404901 11.322009 BFGS: 2192 18:27:14 -3021.793004 11.743873 BFGS: 2193 18:27:15 -3022.342307 11.685931 BFGS: 2194 18:27:16 -3023.019412 11.175246 BFGS: 2195 18:27:17 -3023.833371 11.079622 BFGS: 2196 18:27:18 -3024.816105 11.611439 BFGS: 2197 18:27:19 -3025.951612 11.372619 BFGS: 2198 18:27:20 -3027.246728 10.383414 BFGS: 2199 18:27:21 -3028.490313 8.484206 BFGS: 2200 18:27:22 -3029.038979 6.945328 BFGS: 2201 18:27:22 -3029.213450 4.654939 BFGS: 2202 18:27:23 -3029.437253 4.075953 BFGS: 2203 18:27:25 -3029.453765 4.164504 BFGS: 2204 18:27:27 -3029.459237 4.144513 BFGS: 2205 18:27:29 -3029.465155 4.059633 BFGS: 2206 18:27:31 -3029.465488 4.073180 BFGS: 2207 18:27:34 -3029.465750 4.094733 BFGS: 2208 18:27:35 -3029.465785 4.100461 BFGS: 2209 18:27:35 -3029.465803 4.106369 BFGS: 2210 18:27:36 -3029.465810 4.109052 BFGS: 2211 18:27:38 -3029.465814 4.111490 BFGS: 2212 18:27:39 -3029.465815 4.112027 BFGS: 2213 18:27:40 -3029.465816 4.112732 BFGS: 2214 18:27:42 -3029.465817 4.112669 BFGS: 2215 18:27:42 -3029.465819 4.112061 BFGS: 2216 18:27:43 -3029.465823 4.111071 BFGS: 2217 18:27:44 -3029.465835 4.108963 BFGS: 2218 18:27:45 -3029.465863 4.105523 BFGS: 2219 18:27:47 -3029.465935 4.099496 BFGS: 2220 18:27:48 -3029.466122 4.089610 BFGS: 2221 18:27:50 -3029.466612 4.072979 BFGS: 2222 18:27:52 -3029.467889 4.045580 BFGS: 2223 18:27:54 -3029.471225 3.999498 BFGS: 2224 18:27:55 -3029.479925 3.922051 BFGS: 2225 18:27:56 -3029.502527 3.788682 BFGS: 2226 18:27:57 -3029.560665 3.732590 BFGS: 2227 18:27:58 -3029.705881 3.908707 BFGS: 2228 18:27:59 -3030.038295 4.077392 BFGS: 2229 18:28:00 -3030.676412 4.019853 BFGS: 2230 18:28:02 -3031.265014 3.536839 BFGS: 2231 18:28:04 -3031.846537 2.808906 BFGS: 2232 18:28:05 -3032.215569 1.874010 BFGS: 2233 18:28:06 -3032.277837 1.875740 BFGS: 2234 18:28:07 -3032.280960 2.203190 BFGS: 2235 18:28:08 -3032.287395 1.982977 BFGS: 2236 18:28:09 -3032.287838 1.957390 BFGS: 2237 18:28:11 -3032.288065 1.945829 BFGS: 2238 18:28:13 -3032.288111 1.949817 BFGS: 2239 18:28:14 -3032.288274 1.971073 BFGS: 2240 18:28:15 -3032.288434 1.989381 BFGS: 2241 18:28:15 -3032.288880 2.022549 BFGS: 2242 18:28:16 -3032.289936 2.070369 BFGS: 2243 18:28:18 -3032.292738 2.141193 BFGS: 2244 18:28:19 -3032.299758 2.230610 BFGS: 2245 18:28:20 -3032.316834 2.301971 BFGS: 2246 18:28:21 -3032.353504 2.227944 BFGS: 2247 18:28:23 -3032.413611 1.763393 BFGS: 2248 18:28:24 -3032.470876 0.957421 BFGS: 2249 18:28:25 -3032.494722 0.517595 BFGS: 2250 18:28:26 -3032.498048 0.410403 BFGS: 2251 18:28:28 -3032.498203 0.407205 BFGS: 2252 18:28:29 -3032.498215 0.405496 BFGS: 2253 18:28:30 -3032.498220 0.403229 BFGS: 2254 18:28:31 -3032.498222 0.402739 BFGS: 2255 18:28:33 -3032.498224 0.401894 BFGS: 2256 18:28:34 -3032.498225 0.401760 BFGS: 2257 18:28:36 -3032.498230 0.401412 BFGS: 2258 18:28:38 -3032.498240 0.401089 BFGS: 2259 18:28:39 -3032.498268 0.400476 BFGS: 2260 18:28:39 -3032.498337 0.399480 BFGS: 2261 18:28:40 -3032.498528 0.399922 BFGS: 2262 18:28:41 -3032.499016 0.391817 BFGS: 2263 18:28:42 -3032.499986 0.387029 BFGS: 2264 18:28:43 -3032.503920 0.484520 BFGS: 2265 18:28:45 -3032.511974 0.598070 BFGS: 2266 18:28:46 -3032.529992 0.702501 BFGS: 2267 18:28:47 -3032.557423 0.663840 BFGS: 2268 18:28:48 -3032.582185 0.454804 BFGS: 2269 18:28:49 -3032.596639 0.155922 BFGS: 2270 18:28:51 -3032.598189 0.035910 BFGS: 2271 18:28:53 -3032.598361 0.009010 BFGS: 2272 18:28:53 -3032.598371 0.003887 BFGS: 2273 18:28:54 -3032.598372 0.001737 BFGS: 2274 18:28:55 -3032.598372 0.000325 BFGS: 2275 18:28:56 -3032.598372 0.000070 BFGS: 2276 18:28:57 -3032.598372 0.000021 BFGS: 2277 18:28:59 -3032.598372 0.000006 BFGS: 2278 18:28:59 -3032.598372 0.000002 BFGS: 2279 18:29:00 -3032.598372 0.000000 BFGS: 2280 18:29:01 -3032.598372 0.000000 BFGS: 2281 18:29:02 -3032.598372 0.000000 BFGS: 2282 18:29:03 -3032.598372 0.000000 BFGS: 2283 18:29:03 -3032.598372 0.000000 Minimization converged after 2283 steps. Maximum force component: 7.186022233819234e-09 eV/Angstrom Maximum stress component: 2.5678152793716743e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 1.23325576e-02 2.50000000e-01] [5.00000000e-01 4.87667442e-01 7.50000000e-01] [0.00000000e+00 9.87667442e-01 7.50000000e-01] [5.00000000e-01 5.12332558e-01 2.50000000e-01] [2.46165776e-01 5.99152167e-01 5.00036835e-01] [2.53834224e-01 9.00847833e-01 3.68345966e-05] [7.53834224e-01 5.99152167e-01 9.99963165e-01] [7.46165776e-01 9.00847833e-01 4.99963165e-01] [7.53834224e-01 4.00847833e-01 4.99963165e-01] [7.46165776e-01 9.91521674e-02 9.99963165e-01] [2.46165776e-01 4.00847833e-01 3.68345966e-05] [2.53834224e-01 9.91521674e-02 5.00036835e-01] [1.76243558e-01 7.34703037e-01 1.52207609e-01] [3.23756442e-01 7.65296963e-01 6.52207609e-01] [8.23756442e-01 7.34703037e-01 3.47792391e-01] [6.76243558e-01 7.65296963e-01 8.47792391e-01] [8.23756442e-01 2.65296963e-01 8.47792391e-01] [6.76243558e-01 2.34703037e-01 3.47792391e-01] [1.76243558e-01 2.65296963e-01 6.52207609e-01] [3.23756442e-01 2.34703037e-01 1.52207609e-01] [2.22352348e-01 4.88336036e-01 2.89840008e-01] [2.77647652e-01 1.16639640e-02 7.89840008e-01] [7.77647652e-01 4.88336036e-01 2.10159992e-01] [7.22352348e-01 1.16639640e-02 7.10159992e-01] [7.77647652e-01 5.11663964e-01 7.10159992e-01] [7.22352348e-01 9.88336036e-01 2.10159992e-01] [2.22352348e-01 5.11663964e-01 7.89840008e-01] [2.77647652e-01 9.88336036e-01 2.89840008e-01] [7.59733355e-02 4.62018360e-01 2.24999306e-01] [4.24026665e-01 3.79816401e-02 7.24999306e-01] [9.24026665e-01 4.62018360e-01 2.75000694e-01] [5.75973335e-01 3.79816401e-02 7.75000694e-01] [9.24026665e-01 5.37981640e-01 7.75000694e-01] [5.75973335e-01 9.62018360e-01 2.75000694e-01] [7.59733355e-02 5.37981640e-01 7.24999306e-01] [4.24026665e-01 9.62018360e-01 2.24999306e-01] [3.10028092e-01 5.25757677e-01 9.79590688e-01] [1.89971908e-01 9.74242323e-01 4.79590688e-01] [6.89971908e-01 5.25757677e-01 5.20409312e-01] [8.10028092e-01 9.74242323e-01 2.04093124e-02] [6.89971908e-01 4.74242323e-01 2.04093124e-02] [8.10028092e-01 2.57576775e-02 5.20409312e-01] [3.10028092e-01 4.74242323e-01 4.79590688e-01] [1.89971908e-01 2.57576775e-02 9.79590688e-01] [5.21875805e-01 7.19993421e-01 3.60026506e-01] [9.78124195e-01 7.80006579e-01 8.60026506e-01] [4.78124195e-01 7.19993421e-01 1.39973494e-01] [2.18758053e-02 7.80006579e-01 6.39973494e-01] [4.78124195e-01 2.80006579e-01 6.39973494e-01] [2.18758053e-02 2.19993421e-01 1.39973494e-01] [5.21875805e-01 2.80006579e-01 8.60026506e-01] [9.78124195e-01 2.19993421e-01 3.60026506e-01] [5.77094345e-01 6.66739298e-01 2.15733079e-01] [9.22905655e-01 8.33260702e-01 7.15733079e-01] [4.22905655e-01 6.66739298e-01 2.84266921e-01] [7.70943446e-02 8.33260702e-01 7.84266921e-01] [4.22905655e-01 3.33260702e-01 7.84266921e-01] [7.70943446e-02 1.66739298e-01 2.84266921e-01] [5.77094345e-01 3.33260702e-01 7.15733079e-01] [9.22905655e-01 1.66739298e-01 2.15733079e-01] [0.00000000e+00 3.27108550e-01 2.50000000e-01] [5.00000000e-01 1.72891450e-01 7.50000000e-01] [1.12194702e-30 6.72891450e-01 7.50000000e-01] [5.00000000e-01 8.27108550e-01 2.50000000e-01] [4.03246162e-01 6.33545274e-01 9.44063083e-01] [9.67538384e-02 8.66454726e-01 4.44063083e-01] [5.96753838e-01 6.33545274e-01 5.55936917e-01] [9.03246162e-01 8.66454726e-01 5.59369165e-02] [5.96753838e-01 3.66454726e-01 5.59369165e-02] [9.03246162e-01 1.33545274e-01 5.55936917e-01] [4.03246162e-01 3.66454726e-01 4.44063083e-01] [9.67538384e-02 1.33545274e-01 9.44063083e-01] [9.44046346e-02 5.63244452e-01 5.90749506e-02] [4.05595365e-01 9.36755548e-01 5.59074951e-01] [9.05595365e-01 5.63244452e-01 4.40925049e-01] [5.94404635e-01 9.36755548e-01 9.40925049e-01] [9.05595365e-01 4.36755548e-01 9.40925049e-01] [5.94404635e-01 6.32444516e-02 4.40925049e-01] [9.44046346e-02 4.36755548e-01 5.59074951e-01] [4.05595365e-01 6.32444516e-02 5.90749506e-02]] cellpar = Cell([[3.8125803307254493, 1.4591808247670702e-35, 0.0], [-1.0410238002199003e-34, 8.10504620970002, 0.0], [0.0, 0.0, 2.7253533350571413]]) forces = [[-2.28577263e-28 -2.24688600e-09 0.00000000e+00] [-2.88593272e-44 2.24688600e-09 -5.50380723e-28] [ 1.92486117e-28 2.24688600e-09 0.00000000e+00] [ 2.88593272e-44 -2.24688600e-09 1.10076145e-27] [ 3.90158939e-09 -6.07338622e-09 1.37925053e-09] [-3.90158939e-09 6.07338622e-09 1.37925053e-09] [-3.90158939e-09 -6.07338622e-09 -1.37925053e-09] [ 3.90158939e-09 6.07338622e-09 -1.37925053e-09] [-3.90158939e-09 6.07338622e-09 -1.37925053e-09] [ 3.90158939e-09 -6.07338622e-09 -1.37925053e-09] [ 3.90158939e-09 6.07338622e-09 1.37925053e-09] [-3.90158939e-09 -6.07338622e-09 1.37925053e-09] [ 6.64846912e-09 -2.34156237e-09 -2.12510960e-09] [-6.64846912e-09 2.34156237e-09 -2.12510960e-09] [-6.64846912e-09 -2.34156237e-09 2.12510960e-09] [ 6.64846912e-09 2.34156237e-09 2.12510960e-09] [-6.64846912e-09 2.34156237e-09 2.12510960e-09] [ 6.64846912e-09 -2.34156237e-09 2.12510960e-09] [ 6.64846912e-09 2.34156237e-09 -2.12510960e-09] [-6.64846912e-09 -2.34156237e-09 -2.12510960e-09] [ 3.45543357e-09 1.95142397e-09 3.48397533e-09] [-3.45543357e-09 -1.95142397e-09 3.48397533e-09] [-3.45543357e-09 1.95142397e-09 -3.48397533e-09] [ 3.45543357e-09 -1.95142397e-09 -3.48397533e-09] [-3.45543357e-09 -1.95142397e-09 -3.48397533e-09] [ 3.45543357e-09 1.95142397e-09 -3.48397533e-09] [ 3.45543357e-09 -1.95142397e-09 3.48397533e-09] [-3.45543357e-09 1.95142397e-09 3.48397533e-09] [ 2.41316741e-09 -3.98234451e-09 -3.07503541e-09] [-2.41316741e-09 3.98234451e-09 -3.07503541e-09] [-2.41316741e-09 -3.98234451e-09 3.07503541e-09] [ 2.41316741e-09 3.98234451e-09 3.07503541e-09] [-2.41316741e-09 3.98234451e-09 3.07503541e-09] [ 2.41316741e-09 -3.98234451e-09 3.07503541e-09] [ 2.41316741e-09 3.98234451e-09 -3.07503541e-09] [-2.41316741e-09 -3.98234451e-09 -3.07503541e-09] [ 7.26007922e-10 -3.83433515e-09 -2.95584713e-09] [-7.26007922e-10 3.83433515e-09 -2.95584713e-09] [-7.26007922e-10 -3.83433515e-09 2.95584713e-09] [ 7.26007922e-10 3.83433515e-09 2.95584713e-09] [-7.26007922e-10 3.83433515e-09 2.95584713e-09] [ 7.26007922e-10 -3.83433515e-09 2.95584713e-09] [ 7.26007922e-10 3.83433515e-09 -2.95584713e-09] [-7.26007922e-10 -3.83433515e-09 -2.95584713e-09] [ 6.24043694e-10 4.32816701e-09 -9.38844778e-10] [-6.24043694e-10 -4.32816701e-09 -9.38844778e-10] [-6.24043694e-10 4.32816701e-09 9.38844778e-10] [ 6.24043694e-10 -4.32816701e-09 9.38844778e-10] [-6.24043694e-10 -4.32816701e-09 9.38844778e-10] [ 6.24043694e-10 4.32816701e-09 9.38844778e-10] [ 6.24043694e-10 -4.32816701e-09 -9.38844778e-10] [-6.24043694e-10 4.32816701e-09 -9.38844778e-10] [ 2.85323171e-09 -1.13128922e-09 -4.71198765e-10] [-2.85323171e-09 1.13128922e-09 -4.71198765e-10] [-2.85323171e-09 -1.13128922e-09 4.71198765e-10] [ 2.85323171e-09 1.13128922e-09 4.71198765e-10] [-2.85323171e-09 1.13128922e-09 4.71198765e-10] [ 2.85323171e-09 -1.13128922e-09 4.71198765e-10] [ 2.85323171e-09 1.13128922e-09 -4.71198765e-10] [-2.85323171e-09 -1.13128922e-09 -4.71198765e-10] [ 4.81215291e-29 -1.63649929e-10 0.00000000e+00] [-2.10194324e-45 1.63649929e-10 0.00000000e+00] [-6.18436839e-29 1.63649929e-10 1.03196386e-28] [-2.40607646e-29 -1.63649929e-10 0.00000000e+00] [-4.93482673e-09 5.54960688e-10 -1.21651235e-09] [ 4.93482673e-09 -5.54960688e-10 -1.21651235e-09] [ 4.93482673e-09 5.54960688e-10 1.21651235e-09] [-4.93482673e-09 -5.54960688e-10 1.21651235e-09] [ 4.93482673e-09 -5.54960688e-10 1.21651235e-09] [-4.93482673e-09 5.54960688e-10 1.21651235e-09] [-4.93482673e-09 -5.54960688e-10 -1.21651235e-09] [ 4.93482673e-09 5.54960688e-10 -1.21651235e-09] [ 6.94738819e-09 7.18602223e-09 1.48145031e-09] [-6.94738819e-09 -7.18602223e-09 1.48145031e-09] [-6.94738819e-09 7.18602223e-09 -1.48145031e-09] [ 6.94738819e-09 -7.18602223e-09 -1.48145031e-09] [-6.94738819e-09 -7.18602223e-09 -1.48145031e-09] [ 6.94738819e-09 7.18602223e-09 -1.48145031e-09] [ 6.94738819e-09 -7.18602223e-09 1.48145031e-09] [-6.94738819e-09 7.18602223e-09 1.48145031e-09]] stress = [ 2.56781528e-10 -1.50420509e-11 8.14809688e-11 0.00000000e+00 0.00000000e+00 1.63382640e-30] energy per atom = -37.90747964859661 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0