element(s): ['C', 'H', 'N'] AFLOW prototype label: AB2C2_mP40_14_2e_4e_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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.8008', '1.2884152', '0.92793445', '156.6427', '0.49971103', '0.62791265', '0.24711647', '0.49694016', '0.64137719', '0.49608828', '0.17040596', '0.94890862', '0.031576171', '0.8499674', '0.8902069', '0.81165225', '0.84811308', '0.88571687', '0.62059022', '0.14497751', '0.81551811', '0.011273489', '0.0036879054', '0.88504641', '0.86952299', '0.574898', '0.59292177', '0.20511082', '0.567789', '0.62079214', '0.6889016', '0.39948641', '0.672528', '0.26927328'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N'] representative atom coordinates = [[5.0028897e-01 6.2791265e-01 2.5259456e-01] [5.0305984e-01 6.4137719e-01 8.5188000e-04] [8.2959404e-01 9.4890862e-01 1.3882979e-01] [1.5003260e-01 8.9020690e-01 3.8315150e-02] [1.5188692e-01 8.8571687e-01 2.2752286e-01] [8.5502249e-01 8.1551811e-01 1.3370402e-01] [9.9631209e-01 8.8504641e-01 1.3416492e-01] [4.2510200e-01 5.9292177e-01 3.6978718e-01] [4.3221100e-01 6.2079214e-01 8.7888740e-01] [6.0051359e-01 6.7252800e-01 1.3021313e-01]] spacegroup = 14 cell = [[3.8869, 0, 0], [0, 12.6275, 0], [0.22665736989153, 0, 9.0916751309467]] ========================================= Step Time Energy fmax BFGS: 0 21:12:31 -176.506264 15.1966 BFGS: 1 21:12:32 -181.178112 14.7095 BFGS: 2 21:12:32 -182.132510 11.1196 BFGS: 3 21:12:32 -179.141698 18.7494 BFGS: 4 21:12:32 -181.952520 14.4366 BFGS: 5 21:12:32 -182.646811 12.4477 BFGS: 6 21:12:32 -183.081396 7.3415 BFGS: 7 21:12:32 -183.309115 2.8571 BFGS: 8 21:12:32 -183.445235 1.4836 BFGS: 9 21:12:32 -183.656131 4.1260 BFGS: 10 21:12:32 -183.725838 4.2922 BFGS: 11 21:12:32 -183.734164 2.3567 BFGS: 12 21:12:32 -183.822792 2.2881 BFGS: 13 21:12:32 -183.846438 1.6559 BFGS: 14 21:12:32 -183.838062 2.2355 BFGS: 15 21:12:33 -183.866415 0.9038 BFGS: 16 21:12:33 -183.892061 0.8426 BFGS: 17 21:12:33 -183.898332 1.6788 BFGS: 18 21:12:33 -183.765719 4.8467 BFGS: 19 21:12:33 -183.907403 1.1835 BFGS: 20 21:12:33 -183.921666 0.7573 BFGS: 21 21:12:33 -183.928102 0.3224 BFGS: 22 21:12:33 -183.937570 0.2171 BFGS: 23 21:12:33 -183.969598 0.5743 BFGS: 24 21:12:33 -183.998121 0.7171 BFGS: 25 21:12:34 -184.029051 0.9182 BFGS: 26 21:12:34 -184.062768 1.1302 BFGS: 27 21:12:34 -184.088236 1.4227 BFGS: 28 21:12:34 -184.110629 1.6043 BFGS: 29 21:12:34 -184.133979 1.4261 BFGS: 30 21:12:34 -184.153120 0.8444 BFGS: 31 21:12:35 -184.167818 0.7168 BFGS: 32 21:12:35 -184.179093 0.6633 BFGS: 33 21:12:36 -184.187004 1.3788 BFGS: 34 21:12:36 -184.195323 0.6664 BFGS: 35 21:12:36 -184.194542 0.7103 BFGS: 36 21:12:36 -184.197303 0.1542 BFGS: 37 21:12:37 -184.200091 1.1576 BFGS: 38 21:12:37 -184.209003 1.0288 BFGS: 39 21:12:38 -184.210265 0.5253 BFGS: 40 21:12:38 -184.222399 0.4490 BFGS: 41 21:12:39 -184.238395 1.5339 BFGS: 42 21:12:39 -184.225928 0.8084 BFGS: 43 21:12:40 -184.253502 0.5961 BFGS: 44 21:12:40 -184.263627 0.5120 BFGS: 45 21:12:41 -184.265917 1.4597 BFGS: 46 21:12:41 -184.272830 1.2437 BFGS: 47 21:12:41 -184.279346 0.4901 BFGS: 48 21:12:42 -184.285077 0.4435 BFGS: 49 21:12:42 -184.290980 0.5888 BFGS: 50 21:12:43 -184.294918 0.4378 BFGS: 51 21:12:43 -184.296836 0.4037 BFGS: 52 21:12:44 -184.299886 0.3236 BFGS: 53 21:12:44 -184.302310 0.2679 BFGS: 54 21:12:45 -184.304234 0.3702 BFGS: 55 21:12:45 -184.306198 0.4136 BFGS: 56 21:12:46 -184.307028 1.3383 BFGS: 57 21:12:46 -184.309204 0.8077 BFGS: 58 21:12:47 -184.310752 1.4125 BFGS: 59 21:12:47 -184.312012 0.2702 BFGS: 60 21:12:48 -184.315776 0.2155 BFGS: 61 21:12:48 -184.321475 0.2480 BFGS: 62 21:12:48 -184.327226 0.3082 BFGS: 63 21:12:49 -184.329823 0.3654 BFGS: 64 21:12:49 -184.333589 0.4228 BFGS: 65 21:12:50 -184.336175 0.5089 BFGS: 66 21:12:50 -184.337670 0.5691 BFGS: 67 21:12:51 -184.341560 0.7641 BFGS: 68 21:12:51 -184.342569 0.4183 BFGS: 69 21:12:52 -184.343711 0.2417 BFGS: 70 21:12:53 -184.344539 0.0745 BFGS: 71 21:12:53 -184.344745 0.0700 BFGS: 72 21:12:54 -184.344972 0.1162 BFGS: 73 21:12:54 -184.345281 0.1441 BFGS: 74 21:12:55 -184.346334 0.1830 BFGS: 75 21:12:55 -184.346817 0.1926 BFGS: 76 21:12:56 -184.349144 0.2694 BFGS: 77 21:12:56 -184.350657 0.3336 BFGS: 78 21:12:57 -184.353183 0.2526 BFGS: 79 21:12:57 -184.355095 0.1684 BFGS: 80 21:12:58 -184.356332 0.1993 BFGS: 81 21:12:59 -184.356686 0.1189 BFGS: 82 21:12:59 -184.356934 0.1135 BFGS: 83 21:13:00 -184.357407 0.1194 BFGS: 84 21:13:01 -184.357936 0.0860 BFGS: 85 21:13:01 -184.358457 0.0635 BFGS: 86 21:13:02 -184.358918 0.1134 BFGS: 87 21:13:03 -184.359505 0.2093 BFGS: 88 21:13:03 -184.360091 0.2895 BFGS: 89 21:13:04 -184.360399 0.3304 BFGS: 90 21:13:04 -184.360272 0.3280 BFGS: 91 21:13:05 -184.360883 0.2736 BFGS: 92 21:13:05 -184.361915 0.1837 BFGS: 93 21:13:06 -184.362006 0.2408 BFGS: 94 21:13:06 -184.363450 0.1666 BFGS: 95 21:13:07 -184.365276 0.0942 BFGS: 96 21:13:07 -184.363786 0.1120 BFGS: 97 21:13:08 -184.365253 0.1439 BFGS: 98 21:13:09 -184.365230 0.1714 BFGS: 99 21:13:09 -184.365403 0.1667 BFGS: 100 21:13:09 -184.365150 0.1819 BFGS: 101 21:13:10 -184.365954 0.2110 BFGS: 102 21:13:10 -184.366272 0.1059 BFGS: 103 21:13:11 -184.367572 0.1797 BFGS: 104 21:13:12 -184.368510 0.2769 BFGS: 105 21:13:12 -184.369439 0.3338 BFGS: 106 21:13:13 -184.368159 0.5963 BFGS: 107 21:13:13 -184.369284 0.3395 BFGS: 108 21:13:14 -184.370456 0.4902 BFGS: 109 21:13:15 -184.369978 0.2356 BFGS: 110 21:13:15 -184.370356 0.2488 BFGS: 111 21:13:16 -184.371340 0.2289 BFGS: 112 21:13:16 -184.372265 0.0998 BFGS: 113 21:13:17 -184.375531 0.1189 BFGS: 114 21:13:17 -184.375976 0.1861 BFGS: 115 21:13:18 -184.376787 0.3935 BFGS: 116 21:13:18 -184.377787 0.4211 BFGS: 117 21:13:18 -184.379740 0.2378 BFGS: 118 21:13:19 -184.380506 0.1969 BFGS: 119 21:13:20 -184.381454 0.1166 BFGS: 120 21:13:20 -184.382402 0.1499 BFGS: 121 21:13:21 -184.384639 0.1597 BFGS: 122 21:13:21 -184.388525 0.1805 BFGS: 123 21:13:22 -184.392088 0.1401 BFGS: 124 21:13:23 -184.396390 0.3146 BFGS: 125 21:13:23 -184.399412 0.3532 BFGS: 126 21:13:24 -184.399599 0.6516 BFGS: 127 21:13:25 -184.401039 0.4062 BFGS: 128 21:13:25 -184.403278 0.2550 BFGS: 129 21:13:26 -184.404799 0.3595 BFGS: 130 21:13:26 -184.405981 0.3370 BFGS: 131 21:13:27 -184.407054 0.2750 BFGS: 132 21:13:28 -184.410463 0.2355 BFGS: 133 21:13:28 -184.411465 0.2644 BFGS: 134 21:13:29 -184.413315 0.2000 BFGS: 135 21:13:29 -184.414230 0.3161 BFGS: 136 21:13:30 -184.416849 0.3404 BFGS: 137 21:13:31 -184.416495 0.3630 BFGS: 138 21:13:32 -184.418356 0.3554 BFGS: 139 21:13:32 -184.419856 0.3689 BFGS: 140 21:13:33 -184.421971 0.2585 BFGS: 141 21:13:33 -184.423487 0.3780 BFGS: 142 21:13:34 -184.424832 0.3481 BFGS: 143 21:13:35 -184.426143 0.4326 BFGS: 144 21:13:35 -184.428145 0.2761 BFGS: 145 21:13:36 -184.429704 0.3001 BFGS: 146 21:13:37 -184.432521 0.2708 BFGS: 147 21:13:38 -184.434040 0.1658 BFGS: 148 21:13:38 -184.437622 0.3207 BFGS: 149 21:13:39 -184.438682 0.2442 BFGS: 150 21:13:39 -184.439692 0.2751 BFGS: 151 21:13:40 -184.439814 0.1536 BFGS: 152 21:13:41 -184.440503 0.1280 BFGS: 153 21:13:41 -184.441035 0.1390 BFGS: 154 21:13:42 -184.441769 0.3609 BFGS: 155 21:13:42 -184.440965 0.7370 BFGS: 156 21:13:43 -184.443123 0.4446 BFGS: 157 21:13:43 -184.443593 0.4871 BFGS: 158 21:13:44 -184.444549 0.1669 BFGS: 159 21:13:45 -184.445580 0.1894 BFGS: 160 21:13:45 -184.448224 0.3001 BFGS: 161 21:13:46 -184.450494 0.4295 BFGS: 162 21:13:47 -184.455282 0.5154 BFGS: 163 21:13:48 -184.460207 0.5632 BFGS: 164 21:13:49 -184.462891 0.5922 BFGS: 165 21:13:49 -184.465978 0.5917 BFGS: 166 21:13:50 -184.468412 0.5741 BFGS: 167 21:13:51 -184.471206 0.5299 BFGS: 168 21:13:51 -184.473305 0.4947 BFGS: 169 21:13:52 -184.475393 0.4512 BFGS: 170 21:13:52 -184.477105 0.4311 BFGS: 171 21:13:53 -184.479429 0.3500 BFGS: 172 21:13:54 -184.481070 0.2634 BFGS: 173 21:13:54 -184.482848 0.1458 BFGS: 174 21:13:55 -184.483512 0.1418 BFGS: 175 21:13:56 -184.484353 0.1656 BFGS: 176 21:13:56 -184.484379 0.0549 BFGS: 177 21:13:57 -184.484449 0.0574 BFGS: 178 21:13:58 -184.484742 0.1049 BFGS: 179 21:13:59 -184.485007 0.1048 BFGS: 180 21:13:59 -184.485635 0.1314 BFGS: 181 21:14:00 -184.486470 0.1583 BFGS: 182 21:14:01 -184.487391 0.1956 BFGS: 183 21:14:02 -184.488442 0.2126 BFGS: 184 21:14:03 -184.491064 0.1721 BFGS: 185 21:14:04 -184.492940 0.1632 BFGS: 186 21:14:05 -184.494745 0.2329 BFGS: 187 21:14:05 -184.496477 0.2908 BFGS: 188 21:14:06 -184.498102 0.3322 BFGS: 189 21:14:06 -184.499760 0.3699 BFGS: 190 21:14:07 -184.502298 0.4032 BFGS: 191 21:14:08 -184.503964 0.4326 BFGS: 192 21:14:08 -184.505583 0.4595 BFGS: 193 21:14:09 -184.507171 0.4803 BFGS: 194 21:14:09 -184.508545 0.4968 BFGS: 195 21:14:10 -184.510060 0.5067 BFGS: 196 21:14:10 -184.511559 0.5103 BFGS: 197 21:14:11 -184.513062 0.5062 BFGS: 198 21:14:12 -184.515012 0.4934 BFGS: 199 21:14:13 -184.516573 0.4704 BFGS: 200 21:14:14 -184.518856 0.4351 BFGS: 201 21:14:15 -184.520466 0.3909 BFGS: 202 21:14:15 -184.522117 0.3601 BFGS: 203 21:14:17 -184.523616 0.2949 BFGS: 204 21:14:17 -184.525370 0.5148 BFGS: 205 21:14:18 -184.526476 0.4735 BFGS: 206 21:14:19 -184.528749 0.3163 BFGS: 207 21:14:20 -184.529669 0.3725 BFGS: 208 21:14:21 -184.531317 0.3521 BFGS: 209 21:14:22 -184.530723 0.2864 BFGS: 210 21:14:22 -184.531512 0.1079 BFGS: 211 21:14:23 -184.532224 0.1759 BFGS: 212 21:14:23 -184.531987 1.4305 BFGS: 213 21:14:24 -184.532711 0.1068 BFGS: 214 21:14:25 -184.532795 0.2484 BFGS: 215 21:14:25 -184.533712 0.0704 BFGS: 216 21:14:26 -184.533797 0.1754 BFGS: 217 21:14:26 -184.535175 0.1806 BFGS: 218 21:14:27 -184.539492 0.2042 BFGS: 219 21:14:28 -184.539859 0.2276 BFGS: 220 21:14:28 -184.540483 0.2402 BFGS: 221 21:14:29 -184.541093 0.2381 BFGS: 222 21:14:29 -184.544450 0.1948 BFGS: 223 21:14:30 -184.546520 0.1449 BFGS: 224 21:14:31 -184.546940 0.1262 BFGS: 225 21:14:32 -184.545189 0.1687 BFGS: 226 21:14:32 -184.546180 0.2375 BFGS: 227 21:14:33 -184.546443 0.2251 BFGS: 228 21:14:34 -184.546682 0.1759 BFGS: 229 21:14:34 -184.547345 0.1705 BFGS: 230 21:14:35 -184.548779 0.2614 BFGS: 231 21:14:36 -184.550413 0.3254 BFGS: 232 21:14:37 -184.551861 0.3529 BFGS: 233 21:14:38 -184.553292 0.3541 BFGS: 234 21:14:39 -184.554922 0.3352 BFGS: 235 21:14:39 -184.556026 0.2928 BFGS: 236 21:14:40 -184.556860 0.2092 BFGS: 237 21:14:40 -184.557226 0.0215 BFGS: 238 21:14:41 -184.557764 0.0341 BFGS: 239 21:14:42 -184.557346 0.0389 BFGS: 240 21:14:43 -184.557887 0.0248 BFGS: 241 21:14:44 -184.557504 0.0397 BFGS: 242 21:14:44 -184.557505 0.0300 BFGS: 243 21:14:45 -184.557984 0.0383 BFGS: 244 21:14:46 -184.558021 0.0348 BFGS: 245 21:14:47 -184.557647 0.1472 BFGS: 246 21:14:47 -184.557774 0.2900 BFGS: 247 21:14:48 -184.558106 0.3941 BFGS: 248 21:14:49 -184.558487 0.1628 BFGS: 249 21:14:50 -184.559003 0.1013 BFGS: 250 21:14:51 -184.559418 0.6928 BFGS: 251 21:14:52 -184.560669 0.3226 BFGS: 252 21:14:53 -184.561094 0.2999 BFGS: 253 21:14:54 -184.565467 0.2835 BFGS: 254 21:14:54 -184.565774 0.2984 BFGS: 255 21:14:54 -184.566012 0.2589 BFGS: 256 21:14:55 -184.566697 0.3464 BFGS: 257 21:14:56 -184.566820 0.1992 BFGS: 258 21:14:56 -184.567027 0.1543 BFGS: 259 21:14:57 -184.567049 0.0735 BFGS: 260 21:14:57 -184.567104 0.0647 BFGS: 261 21:14:58 -184.567101 0.0537 BFGS: 262 21:14:58 -184.567088 0.0335 BFGS: 263 21:14:59 -184.567087 0.0132 BFGS: 264 21:15:00 -184.567099 0.0272 BFGS: 265 21:15:00 -184.567126 0.0651 BFGS: 266 21:15:01 -184.567627 0.0977 BFGS: 267 21:15:02 -184.567167 0.0639 BFGS: 268 21:15:02 -184.567673 0.0559 BFGS: 269 21:15:03 -184.567697 0.0183 BFGS: 270 21:15:04 -184.567203 0.0129 BFGS: 271 21:15:05 -184.567681 0.0219 BFGS: 272 21:15:06 -184.567683 0.0166 BFGS: 273 21:15:06 -184.567198 0.0162 BFGS: 274 21:15:07 -184.567698 0.0185 BFGS: 275 21:15:08 -184.567721 0.0284 BFGS: 276 21:15:09 -184.567788 0.0527 BFGS: 277 21:15:10 -184.567928 0.0955 BFGS: 278 21:15:11 -184.568163 0.1416 BFGS: 279 21:15:13 -184.568454 0.1592 BFGS: 280 21:15:13 -184.568944 0.1569 BFGS: 281 21:15:14 -184.566392 0.1305 BFGS: 282 21:15:14 -184.566736 0.1649 BFGS: 283 21:15:15 -184.567680 0.0712 BFGS: 284 21:15:17 -184.567787 0.1115 BFGS: 285 21:15:18 -184.567849 0.1946 BFGS: 286 21:15:18 -184.569734 0.1891 BFGS: 287 21:15:19 -184.568656 0.2961 BFGS: 288 21:15:20 -184.570013 0.0883 BFGS: 289 21:15:21 -184.574912 0.2531 BFGS: 290 21:15:22 -184.574420 0.3479 BFGS: 291 21:15:23 -184.576068 0.3507 BFGS: 292 21:15:23 -184.576851 0.4036 BFGS: 293 21:15:25 -184.578766 0.4018 BFGS: 294 21:15:25 -184.580390 0.4022 BFGS: 295 21:15:26 -184.582494 0.3644 BFGS: 296 21:15:27 -184.583934 0.3911 BFGS: 297 21:15:28 -184.585895 0.3404 BFGS: 298 21:15:28 -184.587111 0.3960 BFGS: 299 21:15:29 -184.588811 0.3817 BFGS: 300 21:15:30 -184.590511 0.3665 BFGS: 301 21:15:30 -184.593084 0.4017 BFGS: 302 21:15:31 -184.594749 0.3729 BFGS: 303 21:15:31 -184.595996 0.3901 BFGS: 304 21:15:32 -184.597616 0.3969 BFGS: 305 21:15:33 -184.598720 0.3557 BFGS: 306 21:15:33 -184.600092 0.4178 BFGS: 307 21:15:34 -184.600461 0.3329 BFGS: 308 21:15:35 -184.601495 0.4053 BFGS: 309 21:15:36 -184.602796 0.3842 BFGS: 310 21:15:36 -184.603866 0.3994 BFGS: 311 21:15:37 -184.604971 0.3855 BFGS: 312 21:15:38 -184.607092 0.3921 BFGS: 313 21:15:39 -184.607892 0.4112 BFGS: 314 21:15:39 -184.612567 0.3678 BFGS: 315 21:15:40 -184.614223 0.4013 BFGS: 316 21:15:41 -184.615171 0.3894 BFGS: 317 21:15:42 -184.618234 0.3944 BFGS: 318 21:15:43 -184.619524 0.3892 BFGS: 319 21:15:43 -184.620587 0.3747 BFGS: 320 21:15:44 -184.621759 0.3727 BFGS: 321 21:15:45 -184.622906 0.3273 BFGS: 322 21:15:45 -184.624723 0.3786 BFGS: 323 21:15:46 -184.626082 0.2807 BFGS: 324 21:15:46 -184.627103 0.3988 BFGS: 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0.0177 BFGS: 1877 21:35:00 -184.961339 0.0238 BFGS: 1878 21:35:00 -184.961700 0.0239 BFGS: 1879 21:35:01 -184.964994 0.0299 BFGS: 1880 21:35:02 -184.964088 0.0197 BFGS: 1881 21:35:03 -184.961453 0.0386 BFGS: 1882 21:35:04 -184.961554 0.0231 BFGS: 1883 21:35:05 -184.965229 0.0269 BFGS: 1884 21:35:06 -184.961967 0.0256 BFGS: 1885 21:35:07 -184.963975 0.0218 BFGS: 1886 21:35:08 -184.964123 0.0186 BFGS: 1887 21:35:09 -184.961635 0.0308 BFGS: 1888 21:35:10 -184.961632 0.0234 BFGS: 1889 21:35:10 -184.965147 0.0273 BFGS: 1890 21:35:11 -184.962025 0.0258 BFGS: 1891 21:35:12 -184.963916 0.0224 BFGS: 1892 21:35:13 -184.964072 0.0201 BFGS: 1893 21:35:13 -184.961531 0.0378 BFGS: 1894 21:35:14 -184.961597 0.0231 BFGS: 1895 21:35:15 -184.965229 0.0264 BFGS: 1896 21:35:15 -184.961993 0.0258 BFGS: 1897 21:35:15 -184.963966 0.0222 BFGS: 1898 21:35:16 -184.964113 0.0195 BFGS: 1899 21:35:17 -184.961522 0.0393 BFGS: 1900 21:35:17 -184.961589 0.0231 BFGS: 1901 21:35:18 -184.965259 0.0260 BFGS: 1902 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0.0231 BFGS: 1979 21:36:15 -184.965344 0.0256 BFGS: 1980 21:36:16 -184.962023 0.0257 BFGS: 1981 21:36:17 -184.964008 0.0223 BFGS: 1982 21:36:17 -184.964135 0.0198 BFGS: 1983 21:36:18 -184.961624 0.0376 BFGS: 1984 21:36:19 -184.961662 0.0231 BFGS: 1985 21:36:20 -184.965348 0.0256 BFGS: 1986 21:36:20 -184.962025 0.0257 BFGS: 1987 21:36:21 -184.964009 0.0222 BFGS: 1988 21:36:22 -184.964135 0.0198 BFGS: 1989 21:36:22 -184.961631 0.0374 BFGS: 1990 21:36:23 -184.961667 0.0231 BFGS: 1991 21:36:23 -184.965351 0.0257 BFGS: 1992 21:36:24 -184.962028 0.0257 BFGS: 1993 21:36:25 -184.964009 0.0222 BFGS: 1994 21:36:26 -184.964135 0.0197 BFGS: 1995 21:36:27 -184.961637 0.0372 BFGS: 1996 21:36:27 -184.961671 0.0231 BFGS: 1997 21:36:28 -184.965354 0.0257 BFGS: 1998 21:36:28 -184.962032 0.0257 BFGS: 1999 21:36:29 -184.964009 0.0222 BFGS: 2000 21:36:30 -184.964134 0.0197 BFGS: 2001 21:36:31 -184.961644 0.0369 BFGS: 2002 21:36:31 -184.961676 0.0231 BFGS: 2003 21:36:32 -184.965356 0.0257 BFGS: 2004 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0.0219 BFGS: 2030 21:36:52 -184.964143 0.0195 BFGS: 2031 21:36:52 -184.961626 0.0389 BFGS: 2032 21:36:53 -184.961675 0.0228 BFGS: 2033 21:36:54 -184.963627 0.0255 BFGS: 2034 21:36:55 -184.962037 0.0256 BFGS: 2035 21:36:55 -184.964025 0.0219 BFGS: 2036 21:36:56 -184.964144 0.0195 BFGS: 2037 21:36:57 -184.961626 0.0393 BFGS: 2038 21:36:57 -184.961676 0.0227 BFGS: 2039 21:36:58 -184.963628 0.0255 BFGS: 2040 21:36:59 -184.962039 0.0256 BFGS: 2041 21:36:59 -184.964025 0.0219 BFGS: 2042 21:37:00 -184.964144 0.0195 BFGS: 2043 21:37:00 -184.961626 0.0396 BFGS: 2044 21:37:00 -184.961678 0.0227 BFGS: 2045 21:37:01 -184.963629 0.0255 BFGS: 2046 21:37:02 -184.962042 0.0256 BFGS: 2047 21:37:02 -184.964024 0.0219 BFGS: 2048 21:37:03 -184.964143 0.0195 BFGS: 2049 21:37:04 -184.961628 0.0399 BFGS: 2050 21:37:04 -184.961680 0.0227 BFGS: 2051 21:37:05 -184.963630 0.0255 BFGS: 2052 21:37:05 -184.962045 0.0256 BFGS: 2053 21:37:06 -184.964023 0.0219 BFGS: 2054 21:37:06 -184.964142 0.0195 BFGS: 2055 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21:58:31 -184.961211 0.0271 BFGS: 3994 21:58:32 -184.961997 0.0242 BFGS: 3995 21:58:32 -184.963319 0.0322 BFGS: 3996 21:58:33 -184.964652 0.0192 BFGS: 3997 21:58:34 -184.961129 0.0299 BFGS: 3998 21:58:34 -184.961963 0.0242 BFGS: 3999 21:58:35 -184.963360 0.0318 BFGS: 4000 21:58:36 -184.964673 0.0168 BFGS: 4001 21:58:37 -184.961387 0.0236 BFGS: 4002 21:58:37 -184.962081 0.0245 BFGS: 4003 21:58:38 -184.963203 0.0334 BFGS: 4004 21:58:38 -184.964587 0.0215 BFGS: 4005 21:58:39 -184.961209 0.0271 BFGS: 4006 21:58:40 -184.961996 0.0243 BFGS: 4007 21:58:40 -184.963318 0.0322 BFGS: 4008 21:58:41 -184.964652 0.0191 BFGS: 4009 21:58:42 -184.961128 0.0299 BFGS: 4010 21:58:42 -184.961963 0.0242 BFGS: 4011 21:58:43 -184.963359 0.0318 BFGS: 4012 21:58:43 -184.964673 0.0168 BFGS: 4013 21:58:44 -184.961384 0.0236 BFGS: 4014 21:58:45 -184.962080 0.0245 BFGS: 4015 21:58:45 -184.963202 0.0334 BFGS: 4016 21:58:46 -184.964588 0.0214 BFGS: 4017 21:58:47 -184.961207 0.0271 BFGS: 4018 21:58:48 -184.961996 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0.0297 BFGS: 4070 21:59:14 -184.961960 0.0242 BFGS: 4071 21:59:15 -184.963354 0.0319 BFGS: 4072 21:59:15 -184.964673 0.0169 BFGS: 4073 21:59:17 -184.961372 0.0236 BFGS: 4074 21:59:17 -184.962075 0.0245 BFGS: 4075 21:59:18 -184.963200 0.0335 BFGS: 4076 21:59:19 -184.964589 0.0214 BFGS: 4077 21:59:20 -184.961197 0.0270 BFGS: 4078 21:59:21 -184.961991 0.0243 BFGS: 4079 21:59:21 -184.963314 0.0323 BFGS: 4080 21:59:22 -184.964652 0.0191 BFGS: 4081 21:59:23 -184.961117 0.0297 BFGS: 4082 21:59:23 -184.961959 0.0242 BFGS: 4083 21:59:24 -184.963353 0.0319 BFGS: 4084 21:59:24 -184.964673 0.0169 BFGS: 4085 21:59:25 -184.961369 0.0236 BFGS: 4086 21:59:25 -184.962074 0.0245 BFGS: 4087 21:59:26 -184.963199 0.0335 BFGS: 4088 21:59:27 -184.964590 0.0214 BFGS: 4089 21:59:27 -184.961195 0.0269 BFGS: 4090 21:59:28 -184.961991 0.0243 BFGS: 4091 21:59:29 -184.963313 0.0323 BFGS: 4092 21:59:30 -184.964652 0.0191 BFGS: 4093 21:59:31 -184.961115 0.0296 BFGS: 4094 21:59:31 -184.961959 0.0242 BFGS: 4095 21:59:32 -184.963352 0.0319 BFGS: 4096 21:59:32 -184.964673 0.0169 BFGS: 4097 21:59:33 -184.961367 0.0236 BFGS: 4098 21:59:34 -184.962073 0.0245 BFGS: 4099 21:59:35 -184.963199 0.0335 BFGS: 4100 21:59:35 -184.964590 0.0214 BFGS: 4101 21:59:36 -184.961193 0.0269 BFGS: 4102 21:59:36 -184.961990 0.0243 BFGS: 4103 21:59:37 -184.963312 0.0323 BFGS: 4104 21:59:37 -184.964652 0.0191 BFGS: 4105 21:59:37 -184.961114 0.0296 BFGS: 4106 21:59:37 -184.961958 0.0242 BFGS: 4107 21:59:38 -184.963350 0.0319 BFGS: 4108 21:59:38 -184.964673 0.0169 BFGS: 4109 21:59:38 -184.961364 0.0236 BFGS: 4110 21:59:39 -184.962072 0.0245 BFGS: 4111 21:59:39 -184.963199 0.0335 BFGS: 4112 21:59:39 -184.964590 0.0214 BFGS: 4113 21:59:40 -184.961191 0.0269 BFGS: 4114 21:59:41 -184.961989 0.0243 BFGS: 4115 21:59:42 -184.963311 0.0323 BFGS: 4116 21:59:42 -184.964653 0.0191 BFGS: 4117 21:59:44 -184.961112 0.0296 BFGS: 4118 21:59:45 -184.961958 0.0242 BFGS: 4119 21:59:45 -184.963349 0.0320 BFGS: 4120 21:59:46 -184.964673 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22:51:13 -184.961783 0.0271 BFGS: 9655 22:51:13 -184.962947 0.0484 BFGS: 9656 22:51:14 -184.964631 0.0218 BFGS: 9657 22:51:14 -184.962337 0.0890 BFGS: 9658 22:51:15 -184.961717 0.0274 BFGS: 9659 22:51:15 -184.963032 0.0496 BFGS: 9660 22:51:15 -184.964670 0.0206 BFGS: 9661 22:51:16 -184.963033 0.0510 BFGS: 9662 22:51:16 -184.962049 0.0235 BFGS: 9663 22:51:16 -184.962496 0.0938 BFGS: 9664 22:51:17 -184.964412 0.0586 BFGS: 9665 22:51:17 -184.962539 0.0594 BFGS: 9666 22:51:18 -184.961845 0.0241 BFGS: 9667 22:51:18 -184.963005 0.0280 BFGS: 9668 22:51:19 -184.964626 0.0201 BFGS: 9669 22:51:19 -184.962397 0.0740 BFGS: 9670 22:51:19 -184.961740 0.0230 BFGS: 9671 22:51:19 -184.963010 0.0426 BFGS: 9672 22:51:20 -184.964660 0.0178 BFGS: 9673 22:51:20 -184.962675 0.0690 BFGS: 9674 22:51:21 -184.961867 0.0252 BFGS: 9675 22:51:21 -184.962849 0.0395 BFGS: 9676 22:51:21 -184.964576 0.0205 BFGS: 9677 22:51:22 -184.962417 0.0810 BFGS: 9678 22:51:22 -184.961746 0.0254 BFGS: 9679 22:51:23 -184.963005 0.0469 BFGS: 9680 22:51:23 -184.964655 0.0200 BFGS: 9681 22:51:24 -184.962629 0.0723 BFGS: 9682 22:51:24 -184.961845 0.0258 BFGS: 9683 22:51:24 -184.962901 0.0407 BFGS: 9684 22:51:25 -184.964595 0.0204 BFGS: 9685 22:51:25 -184.962412 0.0823 BFGS: 9686 22:51:26 -184.961742 0.0259 BFGS: 9687 22:51:26 -184.963030 0.0470 BFGS: 9688 22:51:27 -184.964661 0.0199 BFGS: 9689 22:51:27 -184.962748 0.0655 BFGS: 9690 22:51:27 -184.961900 0.0249 BFGS: 9691 22:51:28 -184.962855 0.0372 BFGS: 9692 22:51:28 -184.964562 0.0205 BFGS: 9693 22:51:29 -184.962474 0.0780 BFGS: 9694 22:51:29 -184.961770 0.0247 BFGS: 9695 22:51:30 -184.963014 0.0470 BFGS: 9696 22:51:30 -184.964647 0.0200 BFGS: 9697 22:51:30 -184.962532 0.0789 BFGS: 9698 22:51:31 -184.961800 0.0265 BFGS: 9699 22:51:31 -184.962986 0.0447 BFGS: 9700 22:51:31 -184.964631 0.0211 BFGS: 9701 22:51:32 -184.962391 0.0850 BFGS: 9702 22:51:32 -184.961737 0.0266 BFGS: 9703 22:51:33 -184.963066 0.0469 BFGS: 9704 22:51:33 -184.964669 0.0201 BFGS: 9705 22:51:33 -184.962980 0.0519 BFGS: 9706 22:51:34 -184.962010 0.0230 BFGS: 9707 22:51:34 -184.962711 0.0303 BFGS: 9708 22:51:35 -184.964482 0.0227 BFGS: 9709 22:51:35 -184.962579 0.0727 BFGS: 9710 22:51:35 -184.961831 0.0231 BFGS: 9711 22:51:35 -184.962942 0.0481 BFGS: 9712 22:51:35 -184.964609 0.0200 BFGS: 9713 22:51:35 -184.962422 0.0882 BFGS: 9714 22:51:36 -184.961745 0.0282 BFGS: 9715 22:51:36 -184.963057 0.0496 BFGS: 9716 22:51:37 -184.964664 0.0207 BFGS: 9717 22:51:37 -184.962845 0.0597 BFGS: 9718 22:51:38 -184.961945 0.0245 BFGS: 9719 22:51:38 -184.962838 0.0325 BFGS: 9720 22:51:38 -184.964538 0.0214 BFGS: 9721 22:51:39 -184.962535 0.0728 BFGS: 9722 22:51:39 -184.961799 0.0235 BFGS: 9723 22:51:40 -184.963013 0.0451 BFGS: 9724 22:51:40 -184.964636 0.0194 BFGS: 9725 22:51:41 -184.962407 0.0868 BFGS: 9726 22:51:42 -184.961744 0.0272 BFGS: 9727 22:51:42 -184.963080 0.0488 BFGS: 9728 22:51:42 -184.964668 0.0211 BFGS: 9729 22:51:43 -184.962982 0.0515 BFGS: 9730 22:51:43 -184.962010 0.0230 BFGS: 9731 22:51:44 -184.962729 0.0299 BFGS: 9732 22:51:44 -184.964486 0.0227 BFGS: 9733 22:51:44 -184.962590 0.0715 BFGS: 9734 22:51:44 -184.961834 0.0228 BFGS: 9735 22:51:44 -184.962957 0.0473 BFGS: 9736 22:51:44 -184.964611 0.0199 BFGS: 9737 22:51:44 -184.962435 0.0868 BFGS: 9738 22:51:45 -184.961749 0.0278 BFGS: 9739 22:51:45 -184.963069 0.0493 BFGS: 9740 22:51:45 -184.964664 0.0207 BFGS: 9741 22:51:45 -184.962859 0.0585 BFGS: 9742 22:51:45 -184.961951 0.0242 BFGS: 9743 22:51:45 -184.962848 0.0325 BFGS: 9744 22:51:45 -184.964538 0.0212 BFGS: 9745 22:51:45 -184.962551 0.0704 BFGS: 9746 22:51:46 -184.961806 0.0227 BFGS: 9747 22:51:46 -184.963021 0.0453 BFGS: 9748 22:51:47 -184.964635 0.0203 BFGS: 9749 22:51:47 -184.962422 0.0846 BFGS: 9750 22:51:48 -184.961749 0.0264 BFGS: 9751 22:51:48 -184.963090 0.0485 BFGS: 9752 22:51:49 -184.964668 0.0221 BFGS: 9753 22:51:49 -184.962979 0.0512 BFGS: 9754 22:51:50 -184.962008 0.0227 BFGS: 9755 22:51:50 -184.962748 0.0303 BFGS: 9756 22:51:51 -184.964491 0.0223 BFGS: 9757 22:51:51 -184.962597 0.0700 BFGS: 9758 22:51:52 -184.961835 0.0219 BFGS: 9759 22:51:52 -184.962964 0.0500 BFGS: 9760 22:51:52 -184.964611 0.0222 BFGS: 9761 22:51:52 -184.962446 0.0836 BFGS: 9762 22:51:53 -184.961754 0.0266 BFGS: 9763 22:51:53 -184.963079 0.0481 BFGS: 9764 22:51:53 -184.964665 0.0217 BFGS: 9765 22:51:54 -184.962869 0.0567 BFGS: 9766 22:51:54 -184.961955 0.0233 BFGS: 9767 22:51:54 -184.962832 0.0388 BFGS: 9768 22:51:55 -184.964527 0.0393 BFGS: 9769 22:51:55 -184.962573 0.1574 BFGS: 9770 22:51:56 -184.961848 0.0509 BFGS: 9771 22:51:56 -184.962826 0.1024 BFGS: 9772 22:51:57 -184.964588 0.0828 BFGS: 9773 22:51:57 -184.962518 0.1438 BFGS: 9774 22:51:58 -184.961867 0.0751 BFGS: 9775 22:51:58 -184.962667 0.0337 BFGS: 9776 22:51:59 -184.964527 0.0238 BFGS: 9777 22:51:59 -184.962208 0.1531 BFGS: 9778 22:52:00 -184.961672 0.0330 BFGS: 9779 22:52:00 -184.962748 0.1282 BFGS: 9780 22:52:01 -184.964651 0.0753 BFGS: 9781 22:52:01 -184.962693 0.0842 BFGS: 9782 22:52:02 -184.961910 0.0316 BFGS: 9783 22:52:02 -184.962768 0.0400 BFGS: 9784 22:52:03 -184.964549 0.0229 BFGS: 9785 22:52:04 -184.962335 0.1346 BFGS: 9786 22:52:04 -184.961729 0.0275 BFGS: 9787 22:52:05 -184.962814 0.1274 BFGS: 9788 22:52:05 -184.964646 0.0721 BFGS: 9789 22:52:06 -184.962452 0.1011 BFGS: 9790 22:52:06 -184.961798 0.0282 BFGS: 9791 22:52:07 -184.962896 0.0688 BFGS: 9792 22:52:07 -184.964629 0.0185 BFGS: 9793 22:52:08 -184.962294 0.1349 BFGS: 9794 22:52:09 -184.963465 0.0301 BFGS: 9795 22:52:09 -184.962857 0.1117 BFGS: 9796 22:52:10 -184.964661 0.0488 BFGS: 9797 22:52:10 -184.962589 0.1034 BFGS: 9798 22:52:11 -184.961850 0.0252 BFGS: 9799 22:52:11 -184.962789 0.1010 BFGS: 9800 22:52:12 -184.964589 0.0374 BFGS: 9801 22:52:12 -184.962311 0.1366 BFGS: 9802 22:52:12 -184.963480 0.0303 BFGS: 9803 22:52:13 -184.962942 0.1149 BFGS: 9804 22:52:13 -184.964670 0.0423 BFGS: 9805 22:52:13 -184.962745 0.1009 BFGS: 9806 22:52:13 -184.961921 0.0236 BFGS: 9807 22:52:13 -184.962820 0.1172 BFGS: 9808 22:52:14 -184.964567 0.0458 BFGS: 9809 22:52:14 -184.962382 0.1403 BFGS: 9810 22:52:15 -184.963521 0.0304 BFGS: 9811 22:52:15 -184.962995 0.1242 BFGS: 9812 22:52:15 -184.964666 0.0425 BFGS: 9813 22:52:16 -184.962636 0.1219 BFGS: 9814 22:52:16 -184.961880 0.0268 BFGS: 9815 22:52:17 -184.962990 0.1288 BFGS: 9816 22:52:17 -184.964620 0.0475 BFGS: 9817 22:52:18 -184.962392 0.1511 BFGS: 9818 22:52:18 -184.963531 0.0326 BFGS: 9819 22:52:19 -184.963084 0.1339 BFGS: 9820 22:52:19 -184.964679 0.0431 BFGS: 9821 22:52:19 -184.962917 0.1036 BFGS: 9822 22:52:20 -184.962005 0.0225 BFGS: 9823 22:52:20 -184.962927 0.1426 BFGS: 9824 22:52:21 -184.964558 0.0532 BFGS: 9825 22:52:21 -184.962548 0.1494 BFGS: 9826 22:52:21 -184.963609 0.0311 BFGS: 9827 22:52:22 -184.963078 0.1470 BFGS: 9828 22:52:22 -184.964652 0.0467 BFGS: 9829 22:52:22 -184.962454 0.1674 BFGS: 9830 22:52:22 -184.963575 0.0345 BFGS: 9831 22:52:22 -184.963162 0.1535 BFGS: 9832 22:52:22 -184.964678 0.0472 BFGS: 9833 22:52:22 -184.962911 0.1224 BFGS: 9834 22:52:23 -184.962023 0.0212 BFGS: 9835 22:52:23 -184.963069 0.1599 BFGS: 9836 22:52:23 -184.964585 0.0584 BFGS: 9837 22:52:23 -184.962615 0.1575 BFGS: 9838 22:52:23 -184.963648 0.0321 BFGS: 9839 22:52:24 -184.963167 0.1609 BFGS: 9840 22:52:24 -184.964656 0.0474 BFGS: 9841 22:52:25 -184.962535 0.1777 BFGS: 9842 22:52:25 -184.963624 0.0351 BFGS: 9843 22:52:26 -184.963237 0.1691 BFGS: 9844 22:52:26 -184.964678 0.0494 BFGS: 9845 22:52:26 -184.962894 0.1410 BFGS: 9846 22:52:27 -184.963768 0.0225 BFGS: 9847 22:52:27 -184.963112 0.1822 BFGS: 9848 22:52:28 -184.964603 0.0584 BFGS: 9849 22:52:28 -184.962637 0.1788 BFGS: 9850 22:52:29 -184.963674 0.0343 BFGS: 9851 22:52:29 -184.963246 0.1819 BFGS: 9852 22:52:30 -184.964664 0.0512 BFGS: 9853 22:52:30 -184.962700 0.1806 BFGS: 9854 22:52:31 -184.963714 0.0285 BFGS: 9855 22:52:31 -184.963248 0.1893 BFGS: 9856 22:52:32 -184.964654 0.0544 BFGS: 9857 22:52:32 -184.962598 0.1997 BFGS: 9858 22:52:33 -184.963690 0.0314 BFGS: 9859 22:52:33 -184.963756 0.1914 BFGS: 9860 22:52:34 -184.964677 0.0513 BFGS: 9861 22:52:34 -184.962938 0.1567 BFGS: 9862 22:52:34 -184.963799 0.0231 BFGS: 9863 22:52:35 -184.963658 0.2038 BFGS: 9864 22:52:35 -184.964624 0.0586 BFGS: 9865 22:52:36 -184.962692 0.2003 BFGS: 9866 22:52:36 -184.963734 0.0317 BFGS: 9867 22:52:36 -184.963761 0.2011 BFGS: 9868 22:52:37 -184.964666 0.0530 BFGS: 9869 22:52:37 -184.962812 0.1888 BFGS: 9870 22:52:37 -184.963772 0.0294 BFGS: 9871 22:52:37 -184.963744 0.2095 BFGS: 9872 22:52:37 -184.964653 0.0559 BFGS: 9873 22:52:37 -184.962713 0.2114 BFGS: 9874 22:52:38 -184.963754 0.0337 BFGS: 9875 22:52:38 -184.963791 0.2125 BFGS: 9876 22:52:38 -184.964669 0.0543 BFGS: 9877 22:52:38 -184.962893 0.1915 BFGS: 9878 22:52:38 -184.963808 0.0297 BFGS: 9879 22:52:38 -184.963752 0.2233 BFGS: 9880 22:52:38 -184.964647 0.0587 BFGS: 9881 22:52:38 -184.962735 0.2253 BFGS: 9882 22:52:38 -184.963778 0.0365 BFGS: 9883 22:52:38 -184.963811 0.2247 BFGS: 9884 22:52:38 -184.964669 0.0557 BFGS: 9885 22:52:38 -184.962949 0.1987 BFGS: 9886 22:52:38 -184.963838 0.0312 BFGS: 9887 22:52:38 -184.963766 0.2370 BFGS: 9888 22:52:39 -184.964645 0.0608 BFGS: 9889 22:52:39 -184.962801 0.2326 BFGS: 9890 22:52:39 -184.963814 0.0379 BFGS: 9891 22:52:39 -184.963819 0.2386 BFGS: 9892 22:52:39 -184.964663 0.0578 BFGS: 9893 22:52:39 -184.962970 0.2122 BFGS: 9894 22:52:39 -184.963860 0.0340 BFGS: 9895 22:52:39 -184.963790 0.2498 BFGS: 9896 22:52:39 -184.964647 0.0617 BFGS: 9897 22:52:39 -184.962903 0.2334 BFGS: 9898 22:52:39 -184.963856 0.0380 BFGS: 9899 22:52:39 -184.963819 0.2539 BFGS: 9900 22:52:39 -184.964655 0.0604 BFGS: 9901 22:52:39 -184.962995 0.2256 BFGS: 9902 22:52:39 -184.963885 0.0366 BFGS: 9903 22:52:39 -184.963811 0.2627 BFGS: 9904 22:52:39 -184.964648 0.0625 BFGS: 9905 22:52:40 -184.963000 0.2340 BFGS: 9906 22:52:40 -184.963897 0.0381 BFGS: 9907 22:52:40 -184.963821 0.2688 BFGS: 9908 22:52:40 -184.964648 0.0626 BFGS: 9909 22:52:40 -184.963049 0.2336 BFGS: 9910 22:52:40 -184.963918 0.0380 BFGS: 9911 22:52:40 -184.963823 0.2761 BFGS: 9912 22:52:40 -184.964645 0.0635 BFGS: 9913 22:52:40 -184.963082 0.2362 BFGS: 9914 22:52:40 -184.963935 0.0384 BFGS: 9915 22:52:40 -184.963827 0.2827 BFGS: 9916 22:52:40 -184.964642 0.0639 BFGS: 9917 22:52:40 -184.963121 0.2372 BFGS: 9918 22:52:40 -184.963954 0.0386 BFGS: 9919 22:52:41 -184.963830 0.2892 BFGS: 9920 22:52:41 -184.964640 0.0643 BFGS: 9921 22:52:41 -184.963160 0.2379 BFGS: 9922 22:52:41 -184.963973 0.0386 BFGS: 9923 22:52:42 -184.963832 0.2955 BFGS: 9924 22:52:42 -184.964637 0.0646 BFGS: 9925 22:52:42 -184.963200 0.2381 BFGS: 9926 22:52:43 -184.963991 0.0387 BFGS: 9927 22:52:43 -184.963835 0.3015 BFGS: 9928 22:52:44 -184.964634 0.0648 BFGS: 9929 22:52:44 -184.963240 0.2379 BFGS: 9930 22:52:45 -184.964010 0.0386 BFGS: 9931 22:52:45 -184.963889 0.2961 BFGS: 9932 22:52:46 -184.964636 0.0630 BFGS: 9933 22:52:47 -184.963304 0.2318 BFGS: 9934 22:52:47 -184.964030 0.0378 BFGS: 9935 22:52:47 -184.963956 0.2869 BFGS: 9936 22:52:48 -184.964639 0.0609 BFGS: 9937 22:52:49 -184.963369 0.2243 BFGS: 9938 22:52:49 -184.964049 0.0369 BFGS: 9939 22:52:49 -184.964016 0.2780 BFGS: 9940 22:52:50 -184.964642 0.0590 BFGS: 9941 22:52:50 -184.963429 0.2173 BFGS: 9942 22:52:51 -184.964067 0.0360 BFGS: 9943 22:52:51 -184.964071 0.2693 BFGS: 9944 22:52:52 -184.964644 0.0571 BFGS: 9945 22:52:52 -184.963484 0.2105 BFGS: 9946 22:52:52 -184.964083 0.0351 BFGS: 9947 22:52:53 -184.964121 0.2608 BFGS: 9948 22:52:53 -184.964646 0.0554 BFGS: 9949 22:52:53 -184.963534 0.2041 BFGS: 9950 22:52:54 -184.964098 0.0343 BFGS: 9951 22:52:54 -184.964165 0.2527 BFGS: 9952 22:52:55 -184.964648 0.0536 BFGS: 9953 22:52:55 -184.963580 0.1980 BFGS: 9954 22:52:56 -184.964112 0.0335 BFGS: 9955 22:52:56 -184.964206 0.2448 BFGS: 9956 22:52:56 -184.964649 0.0520 BFGS: 9957 22:52:57 -184.963622 0.1922 BFGS: 9958 22:52:57 -184.964125 0.0328 BFGS: 9959 22:52:58 -184.964242 0.2373 BFGS: 9960 22:52:58 -184.964650 0.0504 BFGS: 9961 22:52:58 -184.963661 0.1868 BFGS: 9962 22:52:59 -184.964136 0.0322 BFGS: 9963 22:52:59 -184.964274 0.2301 BFGS: 9964 22:53:00 -184.964651 0.0490 BFGS: 9965 22:53:00 -184.963695 0.1818 BFGS: 9966 22:53:01 -184.964147 0.0316 BFGS: 9967 22:53:01 -184.964303 0.2234 BFGS: 9968 22:53:02 -184.964651 0.0477 BFGS: 9969 22:53:02 -184.963726 0.1772 BFGS: 9970 22:53:02 -184.964156 0.0311 BFGS: 9971 22:53:03 -184.964328 0.2171 BFGS: 9972 22:53:03 -184.964651 0.0464 BFGS: 9973 22:53:04 -184.963754 0.1729 BFGS: 9974 22:53:05 -184.964165 0.0307 BFGS: 9975 22:53:05 -184.964350 0.2112 BFGS: 9976 22:53:05 -184.964651 0.0453 BFGS: 9977 22:53:06 -184.963778 0.1691 BFGS: 9978 22:53:06 -184.964173 0.0304 BFGS: 9979 22:53:07 -184.964369 0.2058 BFGS: 9980 22:53:07 -184.964651 0.0443 BFGS: 9981 22:53:08 -184.963800 0.1656 BFGS: 9982 22:53:08 -184.964179 0.0301 BFGS: 9983 22:53:08 -184.964385 0.2009 BFGS: 9984 22:53:09 -184.964651 0.0435 BFGS: 9985 22:53:09 -184.963818 0.1626 BFGS: 9986 22:53:09 -184.964185 0.0299 BFGS: 9987 22:53:10 -184.964399 0.1965 BFGS: 9988 22:53:10 -184.964650 0.0427 BFGS: 9989 22:53:11 -184.963833 0.1599 BFGS: 9990 22:53:11 -184.964190 0.0297 BFGS: 9991 22:53:11 -184.964411 0.1925 BFGS: 9992 22:53:12 -184.964649 0.0421 BFGS: 9993 22:53:12 -184.963846 0.1576 BFGS: 9994 22:53:12 -184.964195 0.0297 BFGS: 9995 22:53:13 -184.964420 0.1891 BFGS: 9996 22:53:13 -184.964648 0.0417 BFGS: 9997 22:53:13 -184.963856 0.1558 BFGS: 9998 22:53:14 -184.964199 0.0297 BFGS: 9999 22:53:14 -184.964427 0.1862 BFGS: 10000 22:53:15 -184.964647 0.0413 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.032399323272269964 eV/Angstrom Maximum stress component: 0.0006176176478783111 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.50269062 0.66288145 0.2992631 ] [0.49730938 0.16288145 0.2007369 ] [0.49730938 0.33711855 0.7007369 ] [0.50269062 0.83711855 0.7992631 ] [0.32222147 0.65095564 0.07432296] [0.67777853 0.15095564 0.42567704] [0.67777853 0.34904436 0.92567704] [0.32222147 0.84904436 0.57432296] [0.70277616 0.89793511 0.1466227 ] [0.29722384 0.39793511 0.3533773 ] [0.29722384 0.10206489 0.8533773 ] [0.70277616 0.60206489 0.6466227 ] [0.08299887 0.85456245 0.17473738] [0.91700113 0.35456245 0.32526262] [0.91700113 0.14543755 0.82526262] [0.08299887 0.64543755 0.67473738] [0.04264918 0.98728931 0.1233044 ] [0.95735082 0.48728931 0.3766956 ] [0.95735082 0.01271069 0.8766956 ] [0.04264918 0.51271069 0.6233044 ] [0.83234012 0.94097617 0.31432359] [0.16765988 0.44097617 0.18567641] [0.16765988 0.05902383 0.68567641] [0.83234012 0.55902383 0.81432359] [0.91348054 0.92080302 0.18960743] [0.08651946 0.42080302 0.31039257] [0.08651946 0.07919698 0.81039257] [0.91348054 0.57919698 0.68960743] [0.56844258 0.61793383 0.39951356] [0.43155742 0.11793383 0.10048644] [0.43155742 0.38206617 0.60048644] [0.56844258 0.88206617 0.89951356] [0.23902163 0.59625522 0.98891449] [0.76097837 0.09625522 0.51108551] [0.76097837 0.40374478 0.01108551] [0.23902163 0.90374478 0.48891449] [0.42266718 0.71551976 0.17806043] [0.57733282 0.21551976 0.32193957] [0.57733282 0.28448024 0.82193957] [0.42266718 0.78448024 0.67806043]] cellpar = Cell([[4.014188155126947, -6.930732716575704e-18, 0.5269342211534044], [-6.6289180887547134e-18, 12.418462496870081, -1.232999931737787e-16], [1.2564432384220192, -8.327756954639199e-17, 8.471548631781099]]) forces = [[-0.01234354 0.01721448 -0.02631621] [ 0.01234354 0.01721448 0.02631621] [ 0.01234354 -0.01721448 0.02631621] [-0.01234354 -0.01721448 -0.02631621] [ 0.00365821 0.00526069 0.005807 ] [-0.00365821 0.00526069 -0.005807 ] [-0.00365821 -0.00526069 -0.005807 ] [ 0.00365821 -0.00526069 0.005807 ] [-0.00074794 -0.00015471 -0.0004947 ] [ 0.00074794 -0.00015471 0.0004947 ] [ 0.00074794 0.00015471 0.0004947 ] [-0.00074794 0.00015471 -0.0004947 ] [ 0.00133709 -0.00123361 -0.00014905] [-0.00133709 -0.00123361 0.00014905] [-0.00133709 0.00123361 0.00014905] [ 0.00133709 0.00123361 -0.00014905] [ 0.00031974 0.00095617 -0.00052292] [-0.00031974 0.00095617 0.00052292] [-0.00031974 -0.00095617 0.00052292] [ 0.00031974 -0.00095617 -0.00052292] [-0.00028913 0.00028822 0.00124607] [ 0.00028913 0.00028822 -0.00124607] [ 0.00028913 -0.00028822 -0.00124607] [-0.00028913 -0.00028822 0.00124607] [-0.0004865 0.00042227 -0.00023069] [ 0.0004865 0.00042227 0.00023069] [ 0.0004865 -0.00042227 0.00023069] [-0.0004865 -0.00042227 -0.00023069] [ 0.01566455 -0.03239932 0.01804662] [-0.01566455 -0.03239932 -0.01804662] [-0.01566455 0.03239932 -0.01804662] [ 0.01566455 0.03239932 0.01804662] [-0.00212771 -0.00278374 -0.00358234] [ 0.00212771 -0.00278374 0.00358234] [ 0.00212771 0.00278374 0.00358234] [-0.00212771 0.00278374 -0.00358234] [-0.00501712 -0.01120147 0.00573363] [ 0.00501712 -0.01120147 -0.00573363] [ 0.00501712 0.01120147 -0.00573363] [-0.00501712 0.01120147 0.00573363]] stress = [-9.08474678e-05 -4.14665242e-04 -6.17617648e-04 -3.56037212e-22 -1.06365150e-04 1.96915884e-21] energy per atom = -4.561708751065298 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0