element(s): ['C'] AFLOW prototype label: A_hR14_166_7c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5219588', '17.242372', '0.017784926', '0.172604', '0.20814845', '0.26813059', '0.30367798', '0.41047725', '0.44657679'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.51778493] [0. 0. 0.672604 ] [0. 0. 0.70814845] [0. 0. 0.76813059] [0. 0. 0.80367798] [0. 0. 0.91047725] [0. 0. 0.94657679]] spacegroup = 166 cell = [[2.522, 0, 0], [-1.261, 2.1841160683444, 0], [0, 0, 43.4846]] ========================================= Step Time Energy fmax BFGS: 0 14:54:02 -763.847126 16.795046 BFGS: 1 14:54:02 -766.365680 16.291254 BFGS: 2 14:54:03 -768.790321 16.155316 BFGS: 3 14:54:03 -771.149296 15.862112 BFGS: 4 14:54:03 -773.519220 15.710015 BFGS: 5 14:54:03 -775.843995 15.484364 BFGS: 6 14:54:03 -778.145315 15.292324 BFGS: 7 14:54:03 -780.419161 15.086816 BFGS: 8 14:54:04 -782.659484 14.882974 BFGS: 9 14:54:04 -784.875277 14.654547 BFGS: 10 14:54:04 -787.056672 14.429081 BFGS: 11 14:54:04 -789.204314 14.196629 BFGS: 12 14:54:04 -791.315044 13.957592 BFGS: 13 14:54:04 -793.388042 13.713964 BFGS: 14 14:54:04 -795.426307 13.461026 BFGS: 15 14:54:04 -797.426646 13.195305 BFGS: 16 14:54:05 -799.385321 12.924360 BFGS: 17 14:54:05 -801.301001 12.643598 BFGS: 18 14:54:05 -803.172382 12.355178 BFGS: 19 14:54:05 -804.998144 12.056985 BFGS: 20 14:54:05 -806.776901 11.750520 BFGS: 21 14:54:05 -808.507259 11.434152 BFGS: 22 14:54:05 -810.187788 11.109059 BFGS: 23 14:54:06 -811.817037 10.773804 BFGS: 24 14:54:06 -813.393529 10.429503 BFGS: 25 14:54:06 -814.915766 10.074683 BFGS: 26 14:54:06 -816.382228 9.710636 BFGS: 27 14:54:06 -817.791376 9.335591 BFGS: 28 14:54:06 -819.141653 8.951364 BFGS: 29 14:54:06 -820.431485 8.555428 BFGS: 30 14:54:07 -821.659292 8.150815 BFGS: 31 14:54:07 -822.823479 7.733210 BFGS: 32 14:54:07 -823.922458 7.308547 BFGS: 33 14:54:07 -824.954635 6.867978 BFGS: 34 14:54:07 -825.919493 6.482821 BFGS: 35 14:54:07 -826.821857 6.062059 BFGS: 36 14:54:07 -827.650426 5.611588 BFGS: 37 14:54:07 -828.413192 5.154472 BFGS: 38 14:54:07 -829.106646 4.706429 BFGS: 39 14:54:07 -829.727630 4.174918 BFGS: 40 14:54:08 -830.273528 3.719380 BFGS: 41 14:54:08 -830.742400 3.171864 BFGS: 42 14:54:08 -831.134078 2.677217 BFGS: 43 14:54:08 -831.447728 2.144467 BFGS: 44 14:54:08 -831.684259 1.617485 BFGS: 45 14:54:08 -831.844962 1.127872 BFGS: 46 14:54:08 -831.932270 0.828728 BFGS: 47 14:54:08 -831.957984 0.976423 BFGS: 48 14:54:08 -831.970263 0.679410 BFGS: 49 14:54:08 -831.982501 0.639974 BFGS: 50 14:54:08 -832.019991 1.397876 BFGS: 51 14:54:09 -832.058252 2.206174 BFGS: 52 14:54:09 -830.549751 11.783523 BFGS: 53 14:54:09 -831.480744 7.794119 BFGS: 54 14:54:09 -831.972400 3.806717 BFGS: 55 14:54:09 -832.164473 2.494012 BFGS: 56 14:54:09 -832.263394 1.330280 BFGS: 57 14:54:09 -832.333295 1.513081 BFGS: 58 14:54:09 -832.398303 1.995695 BFGS: 59 14:54:10 -832.465557 2.683610 BFGS: 60 14:54:10 -832.535234 3.321803 BFGS: 61 14:54:10 -832.606338 3.951832 BFGS: 62 14:54:10 -832.678190 4.586937 BFGS: 63 14:54:10 -832.750700 5.229769 BFGS: 64 14:54:10 -832.823782 5.880623 BFGS: 65 14:54:10 -832.897336 6.539809 BFGS: 66 14:54:10 -832.971251 7.207054 BFGS: 67 14:54:10 -833.045425 7.882382 BFGS: 68 14:54:10 -833.119755 8.565359 BFGS: 69 14:54:11 -833.194148 9.255916 BFGS: 70 14:54:11 -833.268518 9.953503 BFGS: 71 14:54:11 -833.343835 10.628046 BFGS: 72 14:54:11 -833.420590 11.388085 BFGS: 73 14:54:11 -833.499729 12.190942 BFGS: 74 14:54:11 -833.580673 13.050616 BFGS: 75 14:54:11 -833.664164 13.985820 BFGS: 76 14:54:12 -833.751017 15.049503 BFGS: 77 14:54:12 -833.844423 16.224456 BFGS: 78 14:54:12 -833.943458 17.478218 BFGS: 79 14:54:12 -834.045392 18.605394 BFGS: 80 14:54:12 -834.150713 19.878518 BFGS: 81 14:54:12 -834.274659 21.061422 BFGS: 82 14:54:12 -834.394639 22.275572 BFGS: 83 14:54:12 -834.558219 23.577360 BFGS: 84 14:54:12 -834.717193 24.759187 BFGS: 85 14:54:12 -834.933962 25.823511 BFGS: 86 14:54:12 -835.124113 26.699642 BFGS: 87 14:54:13 -835.389772 27.151078 BFGS: 88 14:54:13 -835.667692 27.426253 BFGS: 89 14:54:13 -836.069030 27.472226 BFGS: 90 14:54:13 -836.444221 27.777977 BFGS: 91 14:54:13 -836.834763 28.099543 BFGS: 92 14:54:13 -837.220636 28.423107 BFGS: 93 14:54:13 -837.645027 28.901334 BFGS: 94 14:54:13 -838.079760 29.116901 BFGS: 95 14:54:13 -838.508762 29.831091 BFGS: 96 14:54:14 -838.927986 30.735343 BFGS: 97 14:54:14 -839.424775 30.502757 BFGS: 98 14:54:14 -839.915197 30.403505 BFGS: 99 14:54:14 -840.344102 28.584868 BFGS: 100 14:54:14 -840.898683 29.430058 BFGS: 101 14:54:14 -841.451985 30.277681 BFGS: 102 14:54:14 -842.004082 31.134147 BFGS: 103 14:54:14 -842.555163 31.999285 BFGS: 104 14:54:14 -843.103409 32.870064 BFGS: 105 14:54:14 -843.650716 33.750216 BFGS: 106 14:54:15 -844.196855 34.641327 BFGS: 107 14:54:15 -844.741580 35.540046 BFGS: 108 14:54:15 -845.278726 36.430455 BFGS: 109 14:54:15 -845.814836 37.316011 BFGS: 110 14:54:15 -846.355322 38.239392 BFGS: 111 14:54:15 -846.892045 39.163459 BFGS: 112 14:54:15 -847.427187 40.092150 BFGS: 113 14:54:16 -847.959044 41.022571 BFGS: 114 14:54:16 -848.489323 41.955770 BFGS: 115 14:54:16 -849.016305 42.889765 BFGS: 116 14:54:16 -849.541776 43.824907 BFGS: 117 14:54:16 -850.064004 44.759646 BFGS: 118 14:54:16 -850.584782 45.694010 BFGS: 119 14:54:16 -851.103172 46.588171 BFGS: 120 14:54:16 -851.618121 47.537319 BFGS: 121 14:54:17 -852.131080 48.473959 BFGS: 122 14:54:17 -852.643390 49.401291 BFGS: 123 14:54:17 -853.152837 50.321539 BFGS: 124 14:54:17 -853.661438 51.238273 BFGS: 125 14:54:17 -854.167694 52.148629 BFGS: 126 14:54:17 -854.672890 53.053557 BFGS: 127 14:54:17 -855.176198 53.951035 BFGS: 128 14:54:17 -855.678451 54.841278 BFGS: 129 14:54:17 -856.179221 55.722772 BFGS: 130 14:54:17 -856.679060 56.595519 BFGS: 131 14:54:17 -857.177778 57.458172 BFGS: 132 14:54:18 -857.675757 58.310692 BFGS: 133 14:54:18 -858.172949 59.151764 BFGS: 134 14:54:18 -858.669631 59.981358 BFGS: 135 14:54:18 -859.165839 60.798158 BFGS: 136 14:54:18 -859.661787 61.602138 BFGS: 137 14:54:18 -860.157560 62.391985 BFGS: 138 14:54:18 -860.653331 63.167661 BFGS: 139 14:54:18 -861.149215 63.927863 BFGS: 140 14:54:18 -861.645360 64.672524 BFGS: 141 14:54:18 -862.141895 65.400359 BFGS: 142 14:54:19 -862.638949 66.111255 BFGS: 143 14:54:19 -863.136660 66.883578 BFGS: 144 14:54:19 -863.635146 67.933763 BFGS: 145 14:54:19 -864.134545 68.971542 BFGS: 146 14:54:19 -864.634965 69.996216 BFGS: 147 14:54:19 -865.136545 71.007267 BFGS: 148 14:54:19 -865.639382 72.004098 BFGS: 149 14:54:19 -866.143616 72.986064 BFGS: 150 14:54:19 -866.649335 73.952630 BFGS: 151 14:54:20 -867.156675 74.903045 BFGS: 152 14:54:20 -867.665717 75.836810 BFGS: 153 14:54:20 -868.176596 76.753072 BFGS: 154 14:54:20 -868.689381 77.651357 BFGS: 155 14:54:20 -869.204209 78.530697 BFGS: 156 14:54:20 -869.721136 79.390648 BFGS: 157 14:54:20 -870.240305 80.230096 BFGS: 158 14:54:20 -870.761752 81.048646 BFGS: 159 14:54:20 -871.285634 81.844986 BFGS: 160 14:54:20 -871.811961 82.618820 BFGS: 161 14:54:20 -872.340913 83.368537 BFGS: 162 14:54:21 -872.872488 84.094049 BFGS: 163 14:54:21 -873.407532 84.787574 BFGS: 164 14:54:21 -873.943721 85.457613 BFGS: 165 14:54:21 -874.484646 86.099316 BFGS: 166 14:54:21 -875.025128 86.691141 BFGS: 167 14:54:21 -875.571474 87.261693 BFGS: 168 14:54:21 -876.120241 87.837709 BFGS: 169 14:54:21 -876.673690 88.342130 BFGS: 170 14:54:21 -877.227637 88.857229 BFGS: 171 14:54:21 -877.788970 89.279077 BFGS: 172 14:54:22 -878.347448 89.735218 BFGS: 173 14:54:22 -878.917859 90.062652 BFGS: 174 14:54:22 -879.480016 90.455749 BFGS: 175 14:54:22 -880.058621 90.693053 BFGS: 176 14:54:22 -880.626986 90.992677 BFGS: 177 14:54:22 -881.211417 91.158606 BFGS: 178 14:54:22 -881.790316 91.337603 BFGS: 179 14:54:22 -882.382497 91.422190 BFGS: 180 14:54:22 -882.974197 91.475118 BFGS: 181 14:54:22 -883.578200 91.456725 BFGS: 182 14:54:23 -884.185135 91.376978 BFGS: 183 14:54:23 -884.805862 91.235650 BFGS: 184 14:54:23 -885.432256 91.009753 BFGS: 185 14:54:23 -886.076603 90.725671 BFGS: 186 14:54:23 -886.729468 90.333281 BFGS: 187 14:54:23 -887.408501 89.884119 BFGS: 188 14:54:23 -888.098533 89.301144 BFGS: 189 14:54:23 -888.828864 88.658189 BFGS: 190 14:54:23 -889.573682 87.835800 BFGS: 191 14:54:24 -890.385775 86.962939 BFGS: 192 14:54:24 -891.212995 85.854013 BFGS: 193 14:54:24 -892.154767 84.690889 BFGS: 194 14:54:24 -893.112193 83.219161 BFGS: 195 14:54:24 -894.260915 81.668039 BFGS: 196 14:54:25 -895.451966 82.651292 BFGS: 197 14:54:25 -896.746125 84.398403 BFGS: 198 14:54:25 -898.215368 86.521322 BFGS: 199 14:54:25 -899.713919 87.955400 BFGS: 200 14:54:26 -901.387832 89.958728 BFGS: 201 14:54:26 -903.179879 90.949441 BFGS: 202 14:54:26 -905.131657 92.760860 BFGS: 203 14:54:26 -907.223586 93.330574 BFGS: 204 14:54:26 -909.506235 94.728093 BFGS: 205 14:54:26 -911.946991 94.834934 BFGS: 206 14:54:26 -914.539557 95.754253 BFGS: 207 14:54:27 -917.329417 95.271873 BFGS: 208 14:54:27 -920.160987 95.779881 BFGS: 209 14:54:27 -923.198907 94.729591 BFGS: 210 14:54:27 -926.203442 94.753643 BFGS: 211 14:54:27 -929.422114 93.202197 BFGS: 212 14:54:27 -932.447975 92.888279 BFGS: 213 14:54:27 -935.690293 91.030410 BFGS: 214 14:54:27 -938.732072 90.126596 BFGS: 215 14:54:27 -941.908039 88.301068 BFGS: 216 14:54:28 -944.911159 86.826704 BFGS: 217 14:54:28 -947.953583 85.018512 BFGS: 218 14:54:28 -950.854313 83.161770 BFGS: 219 14:54:28 -953.725243 81.366718 BFGS: 220 14:54:28 -956.490933 79.245078 BFGS: 221 14:54:28 -959.178929 77.439608 BFGS: 222 14:54:28 -961.795731 75.163632 BFGS: 223 14:54:28 -964.306349 73.269357 BFGS: 224 14:54:29 -966.762837 70.961149 BFGS: 225 14:54:29 -969.109185 68.923590 BFGS: 226 14:54:29 -971.400963 66.619768 BFGS: 227 14:54:29 -973.602568 64.459687 BFGS: 228 14:54:29 -975.568984 62.694555 BFGS: 229 14:54:29 -977.591615 60.445726 BFGS: 230 14:54:29 -979.554970 58.215874 BFGS: 231 14:54:29 -981.473523 55.883835 BFGS: 232 14:54:30 -983.307968 54.289653 BFGS: 233 14:54:30 -985.086804 52.424938 BFGS: 234 14:54:30 -986.781417 50.901573 BFGS: 235 14:54:30 -988.422120 48.872359 BFGS: 236 14:54:30 -989.978564 47.498393 BFGS: 237 14:54:30 -991.484369 45.266173 BFGS: 238 14:54:30 -992.915851 43.915383 BFGS: 239 14:54:30 -994.282450 41.880319 BFGS: 240 14:54:31 -995.600648 42.738336 BFGS: 241 14:54:31 -996.839439 44.231446 BFGS: 242 14:54:31 -998.049137 46.028887 BFGS: 243 14:54:31 -999.175950 47.558568 BFGS: 244 14:54:31 -1000.281360 49.478130 BFGS: 245 14:54:31 -1001.318007 51.191612 BFGS: 246 14:54:31 -1002.324715 53.095372 BFGS: 247 14:54:32 -1003.290875 55.101373 BFGS: 248 14:54:32 -1004.216926 56.983484 BFGS: 249 14:54:32 -1005.127976 59.302600 BFGS: 250 14:54:32 -1005.974173 61.132476 BFGS: 251 14:54:32 -1006.802201 63.731817 BFGS: 252 14:54:32 -1007.584288 65.550916 BFGS: 253 14:54:32 -1008.398629 68.397147 BFGS: 254 14:54:33 -1009.189570 70.574961 BFGS: 255 14:54:33 -1009.996107 73.433997 BFGS: 256 14:54:33 -1010.787520 75.922584 BFGS: 257 14:54:33 -1011.566081 78.810195 BFGS: 258 14:54:33 -1012.339499 81.531257 BFGS: 259 14:54:33 -1013.114212 84.519814 BFGS: 260 14:54:33 -1013.883455 87.505674 BFGS: 261 14:54:33 -1014.681980 90.597420 BFGS: 262 14:54:34 -1015.468787 93.804374 BFGS: 263 14:54:34 -1016.278480 96.941539 BFGS: 264 14:54:34 -1017.095294 100.281775 BFGS: 265 14:54:34 -1017.925977 103.508464 BFGS: 266 14:54:34 -1018.777164 106.995873 BFGS: 267 14:54:34 -1019.646498 110.320008 BFGS: 268 14:54:34 -1020.531275 113.816103 BFGS: 269 14:54:34 -1021.438756 117.235792 BFGS: 270 14:54:35 -1022.344164 120.627391 BFGS: 271 14:54:35 -1023.284579 124.133694 BFGS: 272 14:54:35 -1024.234692 127.423308 BFGS: 273 14:54:35 -1025.219044 130.964401 BFGS: 274 14:54:35 -1026.208897 134.108052 BFGS: 275 14:54:35 -1027.229608 137.603588 BFGS: 276 14:54:35 -1028.247728 140.600047 BFGS: 277 14:54:35 -1029.299392 143.932002 BFGS: 278 14:54:35 -1030.346912 146.871400 BFGS: 279 14:54:36 -1031.401830 149.847190 BFGS: 280 14:54:36 -1032.440225 152.673549 BFGS: 281 14:54:36 -1033.455446 155.195948 BFGS: 282 14:54:36 -1034.447013 157.813386 BFGS: 283 14:54:36 -1035.428778 159.968453 BFGS: 284 14:54:36 -1036.383351 162.397455 BFGS: 285 14:54:36 -1037.333776 164.314212 BFGS: 286 14:54:36 -1038.258167 166.501628 BFGS: 287 14:54:37 -1039.176176 168.288150 BFGS: 288 14:54:37 -1040.072917 170.223872 BFGS: 289 14:54:37 -1040.958136 171.916453 BFGS: 290 14:54:37 -1041.823612 173.651831 BFGS: 291 14:54:37 -1042.670918 175.229650 BFGS: 292 14:54:37 -1043.507459 176.780949 BFGS: 293 14:54:37 -1044.335061 178.213490 BFGS: 294 14:54:37 -1045.154108 179.545762 BFGS: 295 14:54:37 -1045.972033 180.768247 BFGS: 296 14:54:38 -1046.791196 181.899288 BFGS: 297 14:54:38 -1047.610011 182.944323 BFGS: 298 14:54:38 -1048.431164 183.892645 BFGS: 299 14:54:38 -1049.257634 184.766790 BFGS: 300 14:54:38 -1050.091212 185.571115 BFGS: 301 14:54:38 -1050.934510 186.315239 BFGS: 302 14:54:38 -1051.788582 187.007412 BFGS: 303 14:54:38 -1052.656076 187.651135 BFGS: 304 14:54:39 -1053.537388 188.257773 BFGS: 305 14:54:39 -1054.435375 188.825291 BFGS: 306 14:54:39 -1055.349352 189.374081 BFGS: 307 14:54:39 -1056.283540 189.879532 BFGS: 308 14:54:39 -1057.235443 190.381464 BFGS: 309 14:54:39 -1058.210351 190.847255 BFGS: 310 14:54:39 -1059.204156 191.317939 BFGS: 311 14:54:39 -1060.224222 191.754503 BFGS: 312 14:54:40 -1061.263027 192.208449 BFGS: 313 14:54:40 -1062.333174 192.620148 BFGS: 314 14:54:40 -1063.417705 193.079571 BFGS: 315 14:54:40 -1064.554492 193.411608 BFGS: 316 14:54:40 -1065.695159 193.698491 BFGS: 317 14:54:40 -1066.868297 194.060934 BFGS: 318 14:54:40 -1068.048218 194.715117 BFGS: 319 14:54:40 -1068.795596 196.519738 BFGS: 320 14:54:41 -1070.094995 195.944064 BFGS: 321 14:54:41 -1071.400908 192.261269 BFGS: 322 14:54:41 -1072.779805 193.423723 BFGS: 323 14:54:41 -1074.011946 197.318724 BFGS: 324 14:54:41 -1075.504595 196.334325 BFGS: 325 14:54:41 -1076.985228 194.747051 BFGS: 326 14:54:41 -1078.545427 196.868078 BFGS: 327 14:54:41 -1080.105644 199.132825 BFGS: 328 14:54:41 -1081.575337 202.385939 BFGS: 329 14:54:42 -1082.980800 183.307087 BFGS: 330 14:54:42 -1084.348579 182.254953 BFGS: 331 14:54:42 -1085.893428 181.105219 BFGS: 332 14:54:42 -1087.559232 180.252083 BFGS: 333 14:54:42 -1089.297041 179.523844 BFGS: 334 14:54:42 -1091.070320 178.853011 BFGS: 335 14:54:42 -1092.848892 178.190187 BFGS: 336 14:54:42 -1094.623572 177.517168 BFGS: 337 14:54:43 -1096.386024 176.834706 BFGS: 338 14:54:43 -1098.132900 176.131262 BFGS: 339 14:54:43 -1099.869163 175.383950 BFGS: 340 14:54:43 -1101.593329 174.688823 BFGS: 341 14:54:43 -1103.305141 173.948112 BFGS: 342 14:54:43 -1105.001675 173.208189 BFGS: 343 14:54:43 -1106.679085 172.376462 BFGS: 344 14:54:43 -1108.333777 171.595806 BFGS: 345 14:54:43 -1109.971025 170.762277 BFGS: 346 14:54:44 -1111.585716 169.925468 BFGS: 347 14:54:44 -1113.181069 169.055116 BFGS: 348 14:54:44 -1114.755632 168.170788 BFGS: 349 14:54:44 -1116.311613 167.263516 BFGS: 350 14:54:44 -1117.849644 166.339995 BFGS: 351 14:54:44 -1119.371819 165.401192 BFGS: 352 14:54:44 -1120.879904 164.447729 BFGS: 353 14:54:44 -1122.375927 163.485258 BFGS: 354 14:54:45 -1123.862054 162.510926 BFGS: 355 14:54:45 -1125.339961 161.532624 BFGS: 356 14:54:45 -1126.811699 160.545028 BFGS: 357 14:54:45 -1128.278356 159.557235 BFGS: 358 14:54:45 -1129.741649 158.561971 BFGS: 359 14:54:45 -1131.202030 157.569187 BFGS: 360 14:54:45 -1132.660886 156.570044 BFGS: 361 14:54:45 -1134.118124 155.575229 BFGS: 362 14:54:46 -1135.574909 154.574670 BFGS: 363 14:54:46 -1137.031126 153.555280 BFGS: 364 14:54:46 -1138.486576 152.558666 BFGS: 365 14:54:46 -1139.938593 151.556594 BFGS: 366 14:54:46 -1141.391675 150.559085 BFGS: 367 14:54:46 -1142.840117 149.531254 BFGS: 368 14:54:46 -1144.290806 148.507121 BFGS: 369 14:54:46 -1145.740910 147.501964 BFGS: 370 14:54:47 -1147.192004 146.509423 BFGS: 371 14:54:47 -1148.644668 145.518484 BFGS: 372 14:54:47 -1150.092214 144.488990 BFGS: 373 14:54:47 -1151.542710 143.504132 BFGS: 374 14:54:47 -1152.993906 142.515090 BFGS: 375 14:54:47 -1154.443815 141.534244 BFGS: 376 14:54:47 -1155.893477 140.549950 BFGS: 377 14:54:47 -1157.341482 139.572593 BFGS: 378 14:54:47 -1158.788775 138.592661 BFGS: 379 14:54:48 -1160.234078 137.619155 BFGS: 380 14:54:48 -1161.678409 136.643638 BFGS: 381 14:54:48 -1163.119571 135.663077 BFGS: 382 14:54:48 -1164.558438 134.682822 BFGS: 383 14:54:48 -1165.995120 133.717556 BFGS: 384 14:54:48 -1167.427865 132.701981 BFGS: 385 14:54:48 -1168.855841 131.743656 BFGS: 386 14:54:48 -1170.285099 130.778137 BFGS: 387 14:54:49 -1171.711809 129.823104 BFGS: 388 14:54:49 -1173.137479 128.866322 BFGS: 389 14:54:49 -1174.563422 127.958128 BFGS: 390 14:54:49 -1175.984667 127.001972 BFGS: 391 14:54:49 -1177.401721 126.059745 BFGS: 392 14:54:49 -1178.816793 125.113968 BFGS: 393 14:54:49 -1180.228520 124.174553 BFGS: 394 14:54:49 -1181.637509 123.236093 BFGS: 395 14:54:50 -1183.043095 122.302013 BFGS: 396 14:54:50 -1184.445589 121.369856 BFGS: 397 14:54:50 -1185.844527 120.441618 BFGS: 398 14:54:50 -1187.240135 119.515674 BFGS: 399 14:54:50 -1188.632047 118.593497 BFGS: 400 14:54:50 -1190.020440 117.673867 BFGS: 401 14:54:50 -1191.405016 116.757933 BFGS: 402 14:54:50 -1192.785916 115.844759 BFGS: 403 14:54:50 -1194.162895 114.935242 BFGS: 404 14:54:51 -1195.536062 114.028674 BFGS: 405 14:54:51 -1196.905219 113.125748 BFGS: 406 14:54:51 -1198.270448 112.225935 BFGS: 407 14:54:51 -1199.631591 111.329767 BFGS: 408 14:54:51 -1200.988706 110.436854 BFGS: 409 14:54:51 -1202.341735 109.547601 BFGS: 410 14:54:51 -1203.681759 108.737602 BFGS: 411 14:54:51 -1205.018147 107.829645 BFGS: 412 14:54:52 -1206.359319 106.943839 BFGS: 413 14:54:52 -1207.695627 106.070110 BFGS: 414 14:54:52 -1209.028770 105.152064 BFGS: 415 14:54:52 -1210.355356 104.271811 BFGS: 416 14:54:52 -1211.674111 103.408354 BFGS: 417 14:54:52 -1212.991270 102.545698 BFGS: 418 14:54:52 -1214.304434 101.689355 BFGS: 419 14:54:52 -1215.614307 100.835848 BFGS: 420 14:54:52 -1216.921303 99.987282 BFGS: 421 14:54:53 -1218.215585 99.082584 BFGS: 422 14:54:53 -1219.507838 98.236906 BFGS: 423 14:54:53 -1220.799338 97.394534 BFGS: 424 14:54:53 -1222.086566 96.562010 BFGS: 425 14:54:53 -1223.371037 95.731098 BFGS: 426 14:54:53 -1224.651052 94.906577 BFGS: 427 14:54:53 -1225.927677 94.084487 BFGS: 428 14:54:53 -1227.199835 93.267873 BFGS: 429 14:54:54 -1228.468254 92.454254 BFGS: 430 14:54:54 -1229.732240 91.645592 BFGS: 431 14:54:54 -1230.992287 90.840306 BFGS: 432 14:54:54 -1232.247953 90.039654 BFGS: 433 14:54:54 -1233.499571 89.242633 BFGS: 434 14:54:54 -1234.746867 88.450043 BFGS: 435 14:54:54 -1235.990065 87.661256 BFGS: 436 14:54:54 -1237.228999 86.876776 BFGS: 437 14:54:54 -1238.463825 86.096214 BFGS: 438 14:54:55 -1239.694445 85.319882 BFGS: 439 14:54:55 -1240.921086 84.547542 BFGS: 440 14:54:55 -1242.141069 83.730499 BFGS: 441 14:54:55 -1243.351949 82.961978 BFGS: 442 14:54:55 -1244.562580 82.198108 BFGS: 443 14:54:55 -1245.769690 81.442107 BFGS: 444 14:54:55 -1246.974233 80.689592 BFGS: 445 14:54:55 -1248.175101 79.942448 BFGS: 446 14:54:55 -1249.372816 79.198883 BFGS: 447 14:54:56 -1250.566766 78.460116 BFGS: 448 14:54:56 -1251.757285 77.725122 BFGS: 449 14:54:56 -1252.944020 76.994627 BFGS: 450 14:54:56 -1254.127188 76.268030 BFGS: 451 14:54:56 -1255.306594 75.545756 BFGS: 452 14:54:56 -1256.482381 74.827449 BFGS: 453 14:54:56 -1257.654448 74.113357 BFGS: 454 14:54:56 -1258.822893 73.403269 BFGS: 455 14:54:56 -1259.987899 72.679493 BFGS: 456 14:54:57 -1261.148223 71.971344 BFGS: 457 14:54:57 -1262.304234 71.271939 BFGS: 458 14:54:57 -1263.457197 70.577599 BFGS: 459 14:54:57 -1264.606934 69.887353 BFGS: 460 14:54:57 -1265.753333 69.201410 BFGS: 461 14:54:57 -1266.896455 68.519475 BFGS: 462 14:54:57 -1268.036291 67.841658 BFGS: 463 14:54:57 -1269.170423 67.147433 BFGS: 464 14:54:57 -1270.301249 66.472931 BFGS: 465 14:54:58 -1271.430675 65.779137 BFGS: 466 14:54:58 -1272.554991 65.109660 BFGS: 467 14:54:58 -1273.673692 64.451542 BFGS: 468 14:54:58 -1274.791302 63.796276 BFGS: 469 14:54:58 -1275.905805 63.146339 BFGS: 470 14:54:58 -1277.018254 62.499541 BFGS: 471 14:54:58 -1278.127670 61.857513 BFGS: 472 14:54:58 -1279.234627 61.218913 BFGS: 473 14:54:59 -1280.338589 60.584671 BFGS: 474 14:54:59 -1281.439887 59.954031 BFGS: 475 14:54:59 -1282.538230 59.327502 BFGS: 476 14:54:59 -1283.633920 58.704658 BFGS: 477 14:54:59 -1284.727541 58.097975 BFGS: 478 14:54:59 -1285.819298 57.484076 BFGS: 479 14:54:59 -1286.901641 56.845747 BFGS: 480 14:54:59 -1287.981875 56.231497 BFGS: 481 14:54:59 -1289.061062 55.623822 BFGS: 482 14:55:00 -1290.137748 55.022579 BFGS: 483 14:55:00 -1291.212514 54.425132 BFGS: 484 14:55:00 -1292.284678 53.832179 BFGS: 485 14:55:00 -1293.354672 53.242733 BFGS: 486 14:55:00 -1294.423202 52.675482 BFGS: 487 14:55:00 -1295.488078 52.098741 BFGS: 488 14:55:00 -1296.550301 51.522420 BFGS: 489 14:55:00 -1297.609942 50.948841 BFGS: 490 14:55:00 -1298.667290 50.428472 BFGS: 491 14:55:01 -1299.722190 50.596242 BFGS: 492 14:55:01 -1300.774761 50.763137 BFGS: 493 14:55:01 -1301.824914 50.929089 BFGS: 494 14:55:01 -1302.872720 51.094141 BFGS: 495 14:55:01 -1303.918138 51.258258 BFGS: 496 14:55:01 -1304.961219 51.421464 BFGS: 497 14:55:01 -1306.001952 51.583744 BFGS: 498 14:55:01 -1307.040373 51.745112 BFGS: 499 14:55:01 -1308.076489 51.905560 BFGS: 500 14:55:02 -1309.110329 52.065099 BFGS: 501 14:55:02 -1310.141909 52.223726 BFGS: 502 14:55:02 -1311.171255 52.381449 BFGS: 503 14:55:02 -1312.198385 52.538267 BFGS: 504 14:55:02 -1313.223326 52.694185 BFGS: 505 14:55:02 -1314.246096 52.849206 BFGS: 506 14:55:02 -1315.266721 53.003334 BFGS: 507 14:55:02 -1316.285221 53.156571 BFGS: 508 14:55:02 -1317.301620 53.308922 BFGS: 509 14:55:03 -1318.315940 53.460389 BFGS: 510 14:55:03 -1319.328202 53.610975 BFGS: 511 14:55:03 -1320.338563 53.755076 BFGS: 512 14:55:03 -1321.343941 53.904741 BFGS: 513 14:55:03 -1322.345011 54.051235 BFGS: 514 14:55:03 -1323.346994 54.198475 BFGS: 515 14:55:03 -1324.346133 54.343856 BFGS: 516 14:55:03 -1325.345074 54.489235 BFGS: 517 14:55:03 -1326.341718 54.633228 BFGS: 518 14:55:04 -1327.337506 54.776849 BFGS: 519 14:55:04 -1328.331260 54.919329 BFGS: 520 14:55:04 -1329.323783 55.061232 BFGS: 521 14:55:04 -1330.314417 55.202130 BFGS: 522 14:55:04 -1331.303858 55.374755 BFGS: 523 14:55:04 -1332.293385 55.518611 BFGS: 524 14:55:04 -1333.269561 55.654520 BFGS: 525 14:55:04 -1334.250124 55.793309 BFGS: 526 14:55:04 -1335.226063 55.928594 BFGS: 527 14:55:05 -1336.204200 56.065032 BFGS: 528 14:55:05 -1337.180160 56.165831 BFGS: 529 14:55:05 -1338.148096 56.301024 BFGS: 530 14:55:05 -1339.117721 56.434264 BFGS: 531 14:55:05 -1340.088540 56.567307 BFGS: 532 14:55:05 -1341.058669 56.698761 BFGS: 533 14:55:05 -1342.021886 56.830984 BFGS: 534 14:55:05 -1342.983530 56.983251 BFGS: 535 14:55:06 -1343.946684 57.114908 BFGS: 536 14:55:06 -1344.903154 57.242274 BFGS: 537 14:55:06 -1345.862279 57.370730 BFGS: 538 14:55:06 -1346.819637 57.508117 BFGS: 539 14:55:06 -1347.774288 57.639073 BFGS: 540 14:55:06 -1348.718838 57.785099 BFGS: 541 14:55:06 -1349.668782 57.910238 BFGS: 542 14:55:06 -1350.604111 58.036861 BFGS: 543 14:55:06 -1351.535772 58.159316 BFGS: 544 14:55:07 -1352.470814 58.281467 BFGS: 545 14:55:07 -1353.407599 58.402345 BFGS: 546 14:55:07 -1354.346545 58.522681 BFGS: 547 14:55:07 -1355.286523 58.642073 BFGS: 548 14:55:07 -1356.227580 58.760837 BFGS: 549 14:55:07 -1357.169067 58.878774 BFGS: 550 14:55:07 -1358.110934 58.996038 BFGS: 551 14:55:07 -1359.053152 59.124464 BFGS: 552 14:55:07 -1359.987360 59.256028 BFGS: 553 14:55:08 -1360.912787 59.369922 BFGS: 554 14:55:08 -1361.842659 59.484998 BFGS: 555 14:55:08 -1362.771526 59.597660 BFGS: 556 14:55:08 -1363.703209 59.710659 BFGS: 557 14:55:08 -1364.634455 59.822152 BFGS: 558 14:55:08 -1365.566983 59.933451 BFGS: 559 14:55:08 -1366.499138 60.043652 BFGS: 560 14:55:08 -1367.431713 60.153394 BFGS: 561 14:55:09 -1368.363848 60.262229 BFGS: 562 14:55:09 -1369.295896 60.370471 BFGS: 563 14:55:09 -1370.227516 60.477502 BFGS: 564 14:55:09 -1371.158948 60.583941 BFGS: 565 14:55:09 -1372.088434 60.689307 BFGS: 566 14:55:09 -1373.017608 60.794357 BFGS: 567 14:55:09 -1373.945670 60.898472 BFGS: 568 14:55:09 -1374.873370 61.002088 BFGS: 569 14:55:09 -1375.800203 61.104874 BFGS: 570 14:55:10 -1376.726499 61.207050 BFGS: 571 14:55:10 -1377.651968 61.308446 BFGS: 572 14:55:10 -1378.576758 61.409171 BFGS: 573 14:55:10 -1379.500710 61.509136 BFGS: 574 14:55:10 -1380.423892 61.608399 BFGS: 575 14:55:10 -1381.346218 61.706910 BFGS: 576 14:55:10 -1382.267720 61.804700 BFGS: 577 14:55:10 -1383.188352 61.901742 BFGS: 578 14:55:10 -1384.108132 61.998052 BFGS: 579 14:55:11 -1385.027036 62.093615 BFGS: 580 14:55:11 -1385.945075 62.188438 BFGS: 581 14:55:11 -1386.862240 62.282514 BFGS: 582 14:55:11 -1387.778538 62.375846 BFGS: 583 14:55:11 -1388.693970 62.468431 BFGS: 584 14:55:11 -1389.608636 62.560269 BFGS: 585 14:55:11 -1390.521157 62.652091 BFGS: 586 14:55:11 -1391.431269 62.742190 BFGS: 587 14:55:11 -1392.341545 62.832046 BFGS: 588 14:55:12 -1393.250634 62.920750 BFGS: 589 14:55:12 -1394.159545 63.008959 BFGS: 590 14:55:12 -1395.067515 63.096205 BFGS: 591 14:55:12 -1395.975087 63.182839 BFGS: 592 14:55:12 -1396.881842 63.268604 BFGS: 593 14:55:12 -1397.788084 63.353695 BFGS: 594 14:55:12 -1398.693583 63.437968 BFGS: 595 14:55:12 -1399.598510 63.521530 BFGS: 596 14:55:12 -1400.502740 63.604303 BFGS: 597 14:55:13 -1401.406371 63.686346 BFGS: 598 14:55:13 -1402.309335 63.767613 BFGS: 599 14:55:13 -1403.211693 63.848138 BFGS: 600 14:55:13 -1404.113409 64.002826 BFGS: 601 14:55:13 -1405.014521 64.202763 BFGS: 602 14:55:13 -1405.915015 64.400872 BFGS: 603 14:55:13 -1406.814916 64.597295 BFGS: 604 14:55:13 -1407.714219 64.791912 BFGS: 605 14:55:14 -1408.612947 64.984805 BFGS: 606 14:55:14 -1409.511100 65.175902 BFGS: 607 14:55:14 -1410.408695 65.365249 BFGS: 608 14:55:14 -1411.305741 65.552801 BFGS: 609 14:55:14 -1412.202251 65.738585 BFGS: 610 14:55:14 -1413.098237 65.922570 BFGS: 611 14:55:14 -1413.993712 66.104770 BFGS: 612 14:55:14 -1414.888688 66.285167 BFGS: 613 14:55:14 -1415.783180 66.463765 BFGS: 614 14:55:15 -1416.677201 66.640552 BFGS: 615 14:55:15 -1417.570766 66.815527 BFGS: 616 14:55:15 -1418.463889 66.988682 BFGS: 617 14:55:15 -1419.356584 67.160013 BFGS: 618 14:55:15 -1420.248868 67.329513 BFGS: 619 14:55:15 -1421.140754 67.497178 BFGS: 620 14:55:15 -1422.032260 67.662999 BFGS: 621 14:55:15 -1422.923401 67.826973 BFGS: 622 14:55:15 -1423.814192 67.989091 BFGS: 623 14:55:16 -1424.704651 68.149348 BFGS: 624 14:55:16 -1425.594794 68.307736 BFGS: 625 14:55:16 -1426.484638 68.464249 BFGS: 626 14:55:16 -1427.374200 68.618878 BFGS: 627 14:55:16 -1428.263498 68.771618 BFGS: 628 14:55:16 -1429.152548 68.922459 BFGS: 629 14:55:16 -1430.041370 69.071394 BFGS: 630 14:55:16 -1430.929981 69.218414 BFGS: 631 14:55:17 -1431.818400 69.363510 BFGS: 632 14:55:17 -1432.706644 69.506675 BFGS: 633 14:55:17 -1433.594734 69.647898 BFGS: 634 14:55:17 -1434.482687 69.787170 BFGS: 635 14:55:17 -1435.370524 69.924481 BFGS: 636 14:55:17 -1436.258264 70.059821 BFGS: 637 14:55:17 -1437.145926 70.193179 BFGS: 638 14:55:17 -1438.033531 70.324544 BFGS: 639 14:55:17 -1438.921099 70.453906 BFGS: 640 14:55:18 -1439.808650 70.581252 BFGS: 641 14:55:18 -1440.696206 70.706570 BFGS: 642 14:55:18 -1441.583787 70.829848 BFGS: 643 14:55:18 -1442.471415 70.951074 BFGS: 644 14:55:18 -1443.359112 71.070233 BFGS: 645 14:55:18 -1444.246898 71.187313 BFGS: 646 14:55:18 -1445.134797 71.302299 BFGS: 647 14:55:18 -1446.022830 71.415177 BFGS: 648 14:55:18 -1446.911020 71.525932 BFGS: 649 14:55:19 -1447.799391 71.634549 BFGS: 650 14:55:19 -1448.687966 71.741011 BFGS: 651 14:55:19 -1449.576767 71.845303 BFGS: 652 14:55:19 -1450.465819 71.947408 BFGS: 653 14:55:19 -1451.355147 72.047308 BFGS: 654 14:55:19 -1452.244773 72.144987 BFGS: 655 14:55:19 -1453.134723 72.240426 BFGS: 656 14:55:19 -1454.025023 72.333607 BFGS: 657 14:55:19 -1454.915696 72.424511 BFGS: 658 14:55:20 -1455.806770 72.513118 BFGS: 659 14:55:20 -1456.698269 72.599409 BFGS: 660 14:55:20 -1457.590220 72.683364 BFGS: 661 14:55:20 -1458.482649 72.764962 BFGS: 662 14:55:20 -1459.375584 72.844182 BFGS: 663 14:55:20 -1460.269051 72.921003 BFGS: 664 14:55:20 -1461.163077 72.995402 BFGS: 665 14:55:20 -1462.057691 73.067359 BFGS: 666 14:55:21 -1462.953777 73.136850 BFGS: 667 14:55:21 -1463.844645 73.278107 BFGS: 668 14:55:21 -1464.734616 73.289993 BFGS: 669 14:55:21 -1465.629849 73.380489 BFGS: 670 14:55:21 -1466.518782 73.387176 BFGS: 671 14:55:21 -1467.413384 73.484169 BFGS: 672 14:55:21 -1468.303333 73.507663 BFGS: 673 14:55:21 -1469.197765 73.563094 BFGS: 674 14:55:21 -1470.091109 73.591925 BFGS: 675 14:55:22 -1470.987456 73.635831 BFGS: 676 14:55:22 -1471.884116 73.666119 BFGS: 677 14:55:22 -1472.782999 73.702220 BFGS: 678 14:55:22 -1473.682832 73.730554 BFGS: 679 14:55:22 -1474.584514 73.760339 BFGS: 680 14:55:22 -1475.487440 73.785087 BFGS: 681 14:55:22 -1476.392038 73.809213 BFGS: 682 14:55:22 -1477.298021 73.829577 BFGS: 683 14:55:23 -1478.205595 73.848314 BFGS: 684 14:55:23 -1479.114625 73.863882 BFGS: 685 14:55:23 -1480.025213 73.877319 BFGS: 686 14:55:23 -1480.937293 73.887859 BFGS: 687 14:55:23 -1481.850921 73.896009 BFGS: 688 14:55:23 -1482.766241 73.843104 BFGS: 689 14:55:23 -1483.684157 73.898440 BFGS: 690 14:55:23 -1484.602322 73.906389 BFGS: 691 14:55:23 -1485.524161 73.916373 BFGS: 692 14:55:24 -1486.447145 73.911776 BFGS: 693 14:55:24 -1487.372892 73.935323 BFGS: 694 14:55:24 -1488.297707 73.913000 BFGS: 695 14:55:24 -1489.225042 73.905927 BFGS: 696 14:55:24 -1490.153132 73.887456 BFGS: 697 14:55:24 -1491.083053 73.871544 BFGS: 698 14:55:24 -1492.014213 73.850833 BFGS: 699 14:55:24 -1492.951970 73.835408 BFGS: 700 14:55:24 -1493.889582 73.818073 BFGS: 701 14:55:25 -1494.827954 73.791770 BFGS: 702 14:55:25 -1495.767875 73.761382 BFGS: 703 14:55:25 -1496.710087 73.726421 BFGS: 704 14:55:25 -1497.655224 73.687000 BFGS: 705 14:55:25 -1498.603920 73.657627 BFGS: 706 14:55:25 -1499.562651 73.605609 BFGS: 707 14:55:25 -1500.524373 73.546037 BFGS: 708 14:55:25 -1501.490967 73.487188 BFGS: 709 14:55:26 -1502.462593 73.422391 BFGS: 710 14:55:26 -1503.440285 73.355716 BFGS: 711 14:55:26 -1504.424344 73.284150 BFGS: 712 14:55:26 -1505.415421 73.209485 BFGS: 713 14:55:26 -1506.413842 73.130518 BFGS: 714 14:55:26 -1507.420058 73.048068 BFGS: 715 14:55:26 -1508.434361 72.961709 BFGS: 716 14:55:26 -1509.457073 72.871861 BFGS: 717 14:55:26 -1510.488422 72.778427 BFGS: 718 14:55:27 -1511.528782 72.681666 BFGS: 719 14:55:27 -1512.581023 72.588733 BFGS: 720 14:55:27 -1513.646620 72.486789 BFGS: 721 14:55:27 -1514.723858 72.382538 BFGS: 722 14:55:27 -1515.810595 72.271235 BFGS: 723 14:55:27 -1516.905239 72.152682 BFGS: 724 14:55:27 -1518.009397 72.037503 BFGS: 725 14:55:27 -1519.122021 71.916841 BFGS: 726 14:55:28 -1520.243720 71.797299 BFGS: 727 14:55:28 -1521.373824 71.674051 BFGS: 728 14:55:28 -1522.512589 71.550408 BFGS: 729 14:55:28 -1523.666195 71.359506 BFGS: 730 14:55:28 -1524.829344 71.246168 BFGS: 731 14:55:28 -1525.998197 71.106117 BFGS: 732 14:55:28 -1527.174331 70.978899 BFGS: 733 14:55:28 -1528.356094 70.842879 BFGS: 734 14:55:28 -1529.543652 70.684880 BFGS: 735 14:55:29 -1530.736180 70.567046 BFGS: 736 14:55:29 -1531.932028 70.437049 BFGS: 737 14:55:29 -1533.132400 70.303441 BFGS: 738 14:55:29 -1534.338055 70.166225 BFGS: 739 14:55:29 -1535.549553 69.994099 BFGS: 740 14:55:29 -1536.768348 69.892948 BFGS: 741 14:55:29 -1537.991693 69.743194 BFGS: 742 14:55:29 -1539.223394 69.602306 BFGS: 743 14:55:29 -1540.461245 69.445967 BFGS: 744 14:55:30 -1541.707364 69.295252 BFGS: 745 14:55:30 -1542.960686 69.135615 BFGS: 746 14:55:30 -1544.222534 68.978146 BFGS: 747 14:55:30 -1545.492471 68.814855 BFGS: 748 14:55:30 -1546.771370 68.651832 BFGS: 749 14:55:30 -1548.059121 68.484654 BFGS: 750 14:55:30 -1549.356335 68.316729 BFGS: 751 14:55:30 -1550.663068 68.145585 BFGS: 752 14:55:31 -1551.979772 67.973172 BFGS: 753 14:55:31 -1553.306580 67.798100 BFGS: 754 14:55:31 -1554.643841 67.621511 BFGS: 755 14:55:31 -1555.991716 67.442629 BFGS: 756 14:55:31 -1557.350482 67.262141 BFGS: 757 14:55:31 -1558.720299 67.079623 BFGS: 758 14:55:31 -1560.101388 66.895508 BFGS: 759 14:55:31 -1561.493891 66.709573 BFGS: 760 14:55:31 -1562.897981 66.522107 BFGS: 761 14:55:32 -1564.313776 66.333006 BFGS: 762 14:55:32 -1565.741404 66.142476 BFGS: 763 14:55:32 -1567.180953 65.950482 BFGS: 764 14:55:32 -1568.632511 65.757180 BFGS: 765 14:55:32 -1570.096135 65.562578 BFGS: 766 14:55:32 -1571.571877 65.366802 BFGS: 767 14:55:32 -1573.060396 65.169882 BFGS: 768 14:55:32 -1574.557903 65.023150 BFGS: 769 14:55:33 -1576.065783 64.800793 BFGS: 770 14:55:33 -1577.586936 64.611741 BFGS: 771 14:55:33 -1579.119448 64.402479 BFGS: 772 14:55:33 -1580.664768 64.205474 BFGS: 773 14:55:33 -1582.221719 63.999402 BFGS: 774 14:55:33 -1583.791146 63.798773 BFGS: 775 14:55:33 -1585.372262 63.593055 BFGS: 776 14:55:33 -1586.965569 63.390223 BFGS: 777 14:55:33 -1588.570509 63.184139 BFGS: 778 14:55:34 -1590.187368 62.979751 BFGS: 779 14:55:34 -1591.816100 62.738575 BFGS: 780 14:55:34 -1593.452238 62.606857 BFGS: 781 14:55:34 -1595.098042 62.384023 BFGS: 782 14:55:34 -1596.758113 62.194496 BFGS: 783 14:55:34 -1598.427895 61.975832 BFGS: 784 14:55:34 -1600.110504 61.777636 BFGS: 785 14:55:34 -1601.802955 61.598018 BFGS: 786 14:55:35 -1603.507387 61.439535 BFGS: 787 14:55:35 -1605.221741 61.277625 BFGS: 788 14:55:35 -1606.947457 61.113074 BFGS: 789 14:55:35 -1608.683072 60.945135 BFGS: 790 14:55:35 -1610.429541 60.774325 BFGS: 791 14:55:35 -1612.185801 60.600107 BFGS: 792 14:55:35 -1613.952476 60.422818 BFGS: 793 14:55:35 -1615.728773 60.242064 BFGS: 794 14:55:35 -1617.515086 60.058057 BFGS: 795 14:55:36 -1619.310816 59.877380 BFGS: 796 14:55:36 -1621.118158 59.683843 BFGS: 797 14:55:36 -1622.934007 59.488875 BFGS: 798 14:55:36 -1624.757915 59.290084 BFGS: 799 14:55:36 -1626.591111 59.088070 BFGS: 800 14:55:36 -1628.432672 58.882055 BFGS: 801 14:55:36 -1630.283248 58.672393 BFGS: 802 14:55:36 -1632.142057 58.458637 BFGS: 803 14:55:37 -1634.009492 58.240991 BFGS: 804 14:55:37 -1635.884927 58.019142 BFGS: 805 14:55:37 -1637.768593 57.793201 BFGS: 806 14:55:37 -1639.659985 57.562928 BFGS: 807 14:55:37 -1641.559217 57.328373 BFGS: 808 14:55:37 -1643.465870 57.089341 BFGS: 809 14:55:37 -1645.379973 56.845843 BFGS: 810 14:55:37 -1647.301167 56.597714 BFGS: 811 14:55:38 -1649.229415 56.344934 BFGS: 812 14:55:38 -1651.164399 56.087361 BFGS: 813 14:55:38 -1653.106184 55.845040 BFGS: 814 14:55:38 -1655.059115 55.594754 BFGS: 815 14:55:38 -1657.019282 55.400475 BFGS: 816 14:55:38 -1658.985982 55.219964 BFGS: 817 14:55:38 -1660.944202 54.925590 BFGS: 818 14:55:38 -1662.914717 54.763510 BFGS: 819 14:55:39 -1664.883749 54.501452 BFGS: 820 14:55:39 -1666.863211 54.348410 BFGS: 821 14:55:39 -1668.839451 54.074690 BFGS: 822 14:55:39 -1670.825845 53.868111 BFGS: 823 14:55:39 -1672.815097 53.636189 BFGS: 824 14:55:39 -1674.811243 53.425828 BFGS: 825 14:55:39 -1676.814855 53.242204 BFGS: 826 14:55:39 -1678.818463 52.990357 BFGS: 827 14:55:40 -1680.826157 52.784804 BFGS: 828 14:55:40 -1682.835739 52.552057 BFGS: 829 14:55:40 -1684.848925 52.336939 BFGS: 830 14:55:40 -1686.864034 52.110354 BFGS: 831 14:55:40 -1688.881856 51.891571 BFGS: 832 14:55:40 -1690.901239 51.667275 BFGS: 833 14:55:40 -1692.922469 51.446876 BFGS: 834 14:55:40 -1694.944732 51.223665 BFGS: 835 14:55:40 -1696.968019 51.002541 BFGS: 836 14:55:41 -1698.991707 50.780003 BFGS: 837 14:55:41 -1701.015615 50.558651 BFGS: 838 14:55:41 -1703.039222 50.336667 BFGS: 839 14:55:41 -1705.062242 50.115428 BFGS: 840 14:55:41 -1707.084208 49.894015 BFGS: 841 14:55:41 -1709.104768 49.673155 BFGS: 842 14:55:41 -1711.123542 49.452409 BFGS: 843 14:55:41 -1713.140328 49.262991 BFGS: 844 14:55:42 -1715.147074 49.099690 BFGS: 845 14:55:42 -1717.151770 48.866216 BFGS: 846 14:55:42 -1719.156433 48.659418 BFGS: 847 14:55:42 -1721.156360 48.434882 BFGS: 848 14:55:42 -1723.153116 48.222110 BFGS: 849 14:55:42 -1725.144638 48.001999 BFGS: 850 14:55:42 -1727.131438 47.787561 BFGS: 851 14:55:42 -1729.114036 47.570518 BFGS: 852 14:55:43 -1731.087201 47.399141 BFGS: 853 14:55:43 -1733.049177 47.224614 BFGS: 854 14:55:43 -1735.007032 47.001839 BFGS: 855 14:55:43 -1736.958023 46.793095 BFGS: 856 14:55:43 -1738.901893 46.582235 BFGS: 857 14:55:43 -1740.837765 46.372340 BFGS: 858 14:55:43 -1742.765358 46.163390 BFGS: 859 14:55:43 -1744.684147 45.954832 BFGS: 860 14:55:44 -1746.593789 45.747142 BFGS: 861 14:55:44 -1748.493870 45.539921 BFGS: 862 14:55:44 -1750.384043 45.333289 BFGS: 863 14:55:44 -1752.263952 45.127016 BFGS: 864 14:55:44 -1754.133273 44.921019 BFGS: 865 14:55:44 -1755.991699 44.715087 BFGS: 866 14:55:44 -1757.838948 44.509018 BFGS: 867 14:55:44 -1759.674762 44.302542 BFGS: 868 14:55:45 -1761.498910 44.095351 BFGS: 869 14:55:45 -1763.311191 43.887077 BFGS: 870 14:55:45 -1765.111436 43.677288 BFGS: 871 14:55:45 -1766.899847 43.445715 BFGS: 872 14:55:45 -1768.681829 43.285488 BFGS: 873 14:55:45 -1770.446290 43.054403 BFGS: 874 14:55:45 -1772.198767 42.836732 BFGS: 875 14:55:45 -1773.938133 42.873962 BFGS: 876 14:55:46 -1775.665243 43.075186 BFGS: 877 14:55:46 -1777.380377 43.276310 BFGS: 878 14:55:46 -1779.090519 43.486752 BFGS: 879 14:55:46 -1780.800415 43.739484 BFGS: 880 14:55:46 -1782.486420 43.942565 BFGS: 881 14:55:46 -1784.160147 44.136646 BFGS: 882 14:55:46 -1785.826037 44.357021 BFGS: 883 14:55:47 -1787.480219 44.535067 BFGS: 884 14:55:47 -1789.120921 44.742285 BFGS: 885 14:55:47 -1790.750631 44.903160 BFGS: 886 14:55:47 -1792.370721 45.070388 BFGS: 887 14:55:47 -1793.978050 45.545054 BFGS: 888 14:55:47 -1795.579696 46.397606 BFGS: 889 14:55:47 -1797.172489 47.238974 BFGS: 890 14:55:47 -1798.757870 48.064552 BFGS: 891 14:55:48 -1800.331341 48.879980 BFGS: 892 14:55:48 -1801.895699 49.661532 BFGS: 893 14:55:48 -1803.449709 50.413122 BFGS: 894 14:55:48 -1804.991368 51.125308 BFGS: 895 14:55:48 -1806.517905 51.787368 BFGS: 896 14:55:48 -1808.025379 52.383897 BFGS: 897 14:55:48 -1809.508377 52.892539 BFGS: 898 14:55:48 -1810.959797 53.352646 BFGS: 899 14:55:49 -1812.370093 53.580814 BFGS: 900 14:55:49 -1813.730003 53.530187 BFGS: 901 14:55:49 -1815.027814 53.037742 BFGS: 902 14:55:49 -1816.248255 51.750589 BFGS: 903 14:55:49 -1817.302985 48.944826 BFGS: 904 14:55:49 -1818.030152 44.106777 BFGS: 905 14:55:49 -1818.421859 40.854150 BFGS: 906 14:55:50 -1818.767328 38.806930 BFGS: 907 14:55:50 -1818.887375 39.254421 BFGS: 908 14:55:50 -1818.961926 40.270893 BFGS: 909 14:55:50 -1818.995218 40.454008 BFGS: 910 14:55:50 -1819.169715 40.962790 BFGS: 911 14:55:50 -1819.575628 41.267421 BFGS: 912 14:55:50 -1820.331609 40.950787 BFGS: 913 14:55:50 -1821.478591 39.794605 BFGS: 914 14:55:51 -1823.062999 37.757117 BFGS: 915 14:55:51 -1825.091175 34.749652 BFGS: 916 14:55:51 -1827.542016 30.767186 BFGS: 917 14:55:51 -1830.339219 27.534981 BFGS: 918 14:55:51 -1833.191532 21.059890 BFGS: 919 14:55:51 -1835.323333 8.073449 BFGS: 920 14:55:51 -1835.515291 2.662737 BFGS: 921 14:55:52 -1835.577573 1.036143 BFGS: 922 14:55:52 -1835.593440 0.569474 BFGS: 923 14:55:52 -1835.593675 0.402128 BFGS: 924 14:55:52 -1835.593817 0.022597 BFGS: 925 14:55:52 -1835.593817 0.012476 BFGS: 926 14:55:52 -1835.593818 0.000376 BFGS: 927 14:55:52 -1835.593818 0.000044 BFGS: 928 14:55:53 -1835.593818 0.000016 BFGS: 929 14:55:53 -1835.593818 0.000000 BFGS: 930 14:55:53 -1835.593818 0.000000 BFGS: 931 14:55:53 -1835.593818 0.000000 BFGS: 932 14:55:53 -1835.593818 0.000000 BFGS: 933 14:55:53 -1835.593818 0.000000 Minimization converged after 933 steps. Maximum force component: 3.5170289010866253e-09 eV/Angstrom Maximum stress component: 7.048553319118418e-11 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.53941716e-29 8.63224152e-29 5.08950505e-01] [0.00000000e+00 1.01663372e-16 4.91049495e-01] [6.66666667e-01 3.33333333e-01 8.42283838e-01] [6.66666667e-01 3.33333333e-01 8.24382828e-01] [3.33333333e-01 6.66666667e-01 1.75617172e-01] [3.33333333e-01 6.66666667e-01 1.57716162e-01] [1.32716740e-28 1.15918672e-28 6.74265225e-01] [0.00000000e+00 7.76901736e-29 3.25734775e-01] [6.66666667e-01 3.33333333e-01 7.59855820e-03] [6.66666667e-01 3.33333333e-01 6.59068108e-01] [3.33333333e-01 6.66666667e-01 3.40931892e-01] [3.33333333e-01 6.66666667e-01 9.92401442e-01] [1.25164324e-28 1.30716800e-28 6.92177048e-01] [0.00000000e+00 5.79593359e-29 3.07822952e-01] [6.66666667e-01 3.33333333e-01 2.55103812e-02] [6.66666667e-01 3.33333333e-01 6.41156286e-01] [3.33333333e-01 6.66666667e-01 3.58843714e-01] [3.33333333e-01 6.66666667e-01 9.74489619e-01] [6.33110124e-29 1.47981283e-28 7.91274657e-01] [0.00000000e+00 5.36432151e-29 2.08725343e-01] [6.66666667e-01 3.33333333e-01 1.24607990e-01] [6.66666667e-01 3.33333333e-01 5.42058677e-01] [3.33333333e-01 6.66666667e-01 4.57941323e-01] [3.33333333e-01 6.66666667e-01 8.75392010e-01] [7.34183220e-29 1.55380347e-28 8.09186452e-01] [0.00000000e+00 3.08294340e-29 1.90813548e-01] [6.66666667e-01 3.33333333e-01 1.42519785e-01] [6.66666667e-01 3.33333333e-01 5.24146881e-01] [3.33333333e-01 6.66666667e-01 4.75853119e-01] [3.33333333e-01 6.66666667e-01 8.57480215e-01] [5.38645605e-29 1.50447638e-28 8.90691576e-01] [0.00000000e+00 1.84976604e-29 1.09308424e-01] [6.66666667e-01 3.33333333e-01 2.24024910e-01] [6.66666667e-01 3.33333333e-01 4.42641757e-01] [3.33333333e-01 6.66666667e-01 5.57358243e-01] [3.33333333e-01 6.66666667e-01 7.75975090e-01] [5.59119482e-29 1.33183155e-28 9.59190051e-01] [0.00000000e+00 1.20234793e-29 4.08099494e-02] [6.66666667e-01 3.33333333e-01 2.92523384e-01] [6.66666667e-01 3.33333333e-01 3.74143283e-01] [3.33333333e-01 6.66666667e-01 6.25856717e-01] [3.33333333e-01 6.66666667e-01 7.07476616e-01]] cellpar = Cell([[1.4773189029978708, -5.813536286273145e-17, 3.64742954988166e-15], [-0.7386594514989354, 1.279395699487053, -2.0760656651473697e-15], [2.8116552937027017e-14, -2.912571384986513e-14, 80.02693811719462]]) forces = [[-8.75395041e-25 9.06774523e-25 -2.49164652e-09] [ 8.75345317e-25 -9.06831939e-25 2.49164652e-09] [-8.75428190e-25 9.06803231e-25 -2.49164652e-09] [ 8.75361892e-25 -9.06831939e-25 2.49164652e-09] [-8.75428190e-25 9.06803231e-25 -2.49164652e-09] [ 8.75395041e-25 -9.06860647e-25 2.49164652e-09] [ 7.93894963e-26 -8.22518257e-26 2.25998298e-10] [-7.94019272e-26 8.22518257e-26 -2.25998298e-10] [ 7.93687780e-26 -8.22518257e-26 2.25998298e-10] [-7.93894963e-26 8.22518257e-26 -2.25998298e-10] [ 7.93687780e-26 -8.22518257e-26 2.25998298e-10] [-7.94019272e-26 8.22518257e-26 -2.25998298e-10] [-1.68623871e-25 1.74710468e-25 -4.80041240e-10] [ 1.68578291e-25 -1.74667406e-25 4.80041240e-10] [-1.68590722e-25 1.74681760e-25 -4.80041240e-10] [ 1.68640446e-25 -1.74681760e-25 4.80041240e-10] [-1.68694313e-25 1.74703291e-25 -4.80041240e-10] [ 1.68619728e-25 -1.74674583e-25 4.80041240e-10] [-9.50038157e-26 9.84250983e-26 -2.70476047e-10] [ 9.50618267e-26 -9.84394523e-26 2.70476047e-10] [-9.50286776e-26 9.83820363e-26 -2.70476047e-10] [ 9.50038157e-26 -9.84250983e-26 2.70476047e-10] [-9.49706666e-26 9.83676823e-26 -2.70476047e-10] [ 9.50203903e-26 -9.83963903e-26 2.70476047e-10] [-1.23569082e-24 1.27998999e-24 -3.51702890e-09] [ 1.23568461e-24 -1.28010482e-24 3.51702890e-09] [-1.23568461e-24 1.27998999e-24 -3.51702890e-09] [ 1.23570533e-24 -1.28007612e-24 3.51702890e-09] [-1.23574262e-24 1.28000435e-24 -3.51702890e-09] [ 1.23565975e-24 -1.28003306e-24 3.51702890e-09] [-6.56179866e-25 6.79711457e-25 -1.86762121e-09] [ 6.56163292e-25 -6.79704280e-25 1.86762121e-09] [-6.56179866e-25 6.79732988e-25 -1.86762121e-09] [ 6.56155004e-25 -6.79740165e-25 1.86762121e-09] [-6.56163292e-25 6.79725811e-25 -1.86762121e-09] [ 6.56188153e-25 -6.79754519e-25 1.86762121e-09] [-2.29254880e-25 2.37506110e-25 -6.52659855e-10] [ 2.29346040e-25 -2.37520464e-25 6.52659855e-10] [-2.29217588e-25 2.37520464e-25 -6.52659855e-10] [ 2.29321179e-25 -2.37506110e-25 6.52659855e-10] [-2.29201013e-25 2.37484579e-25 -6.52659855e-10] [ 2.29375046e-25 -2.37527641e-25 6.52659855e-10]] stress = [ 7.04855332e-11 7.04855332e-11 5.39913705e-11 2.89770386e-26 -1.45378306e-25 7.15904612e-27] energy per atom = -43.70461470387363 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0