element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A4B11CD10_aP52_2_4i_11i_i_10i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.8795', '1.0617632', '1.5455484', '90.6414', '104.3468', '102.7472', '0.41879355', '0.98972603', '0.43380102', '0.76746155', '0.31683368', '0.088656849', '0.72714874', '0.43813897', '0.96893609', '0.50861967', '0.54681573', '0.43585292', '0.8168002', '0.96037181', '0.19313886', '0.83157806', '0.73920649', '0.15361171', '0.0039696469', '0.8673872', '0.28563513', '0.75750301', '0.78199168', '0.28927858', '0.35009968', '0.5618047', '0.24938101', '0.87279954', '0.33248133', '0.28395063', '0.090135162', '0.28675051', '0.44028417', '0.85861035', '0.19429154', '0.44796918', '0.2567489', '0.97825382', '0.068345626', '0.24169289', '0.19115849', '0.098234906', '0.37179239', '0.07150138', '0.24858799', '0.85192131', '0.83766099', '0.23014196', '0.94705961', '0.23570696', '0.38755639', '0.23835404', '0.065724435', '0.1351516', '0.76644986', '0.61397366', '0.99048444', '0.66035678', '0.34422749', '0.85936111', '0.74770826', '0.14428354', '0.072832661', '0.82389504', '0.41372129', '0.20026373', '0.24135402', '0.89180888', '0.42074633', '0.34532442', '0.49025159', '0.34100286', '0.48895693', '0.081570576', '0.34485793', '0.66787485', '0.66458484', '0.43192258'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.41879355 0.98972603 0.43380102] [0.76746155 0.31683368 0.08865685] [0.72714874 0.43813897 0.96893609] [0.50861967 0.54681573 0.43585292] [0.8168002 0.96037181 0.19313886] [0.83157806 0.73920649 0.15361171] [0.00396965 0.8673872 0.28563513] [0.75750301 0.78199168 0.28927858] [0.35009968 0.5618047 0.24938101] [0.87279954 0.33248133 0.28395063] [0.09013516 0.28675051 0.44028417] [0.85861035 0.19429154 0.44796918] [0.2567489 0.97825382 0.06834563] [0.24169289 0.19115849 0.09823491] [0.37179239 0.07150138 0.24858799] [0.85192131 0.83766099 0.23014196] [0.94705961 0.23570696 0.38755639] [0.23835404 0.06572443 0.1351516 ] [0.76644986 0.61397366 0.99048444] [0.66035678 0.34422749 0.85936111] [0.74770826 0.14428354 0.07283266] [0.82389504 0.41372129 0.20026373] [0.24135402 0.89180888 0.42074633] [0.34532442 0.49025159 0.34100286] [0.48895693 0.08157058 0.34485793] [0.66787485 0.66458484 0.43192258]] spacegroup = 2 cell = [[6.8795, 0, 0], [-1.6117141839358, 7.1243692176431, 0], [-2.6346565891806, -0.71805889361862, 10.275950507977]] ========================================= Step Time Energy fmax BFGS: 0 07:06:06 -185.066386 47.678309 BFGS: 1 07:06:06 -208.320301 22.198835 BFGS: 2 07:06:07 -218.694691 23.267384 BFGS: 3 07:06:07 -227.645174 22.790167 BFGS: 4 07:06:07 -232.636603 12.884232 BFGS: 5 07:06:08 -236.469941 11.028436 BFGS: 6 07:06:09 -238.583802 13.990968 BFGS: 7 07:06:09 -239.211760 17.186139 BFGS: 8 07:06:10 -240.553425 15.284950 BFGS: 9 07:06:11 -240.003674 24.960834 BFGS: 10 07:06:11 -240.258737 20.247681 BFGS: 11 07:06:12 -242.498557 8.044513 BFGS: 12 07:06:13 -242.853760 10.368213 BFGS: 13 07:06:15 -242.608030 11.491083 BFGS: 14 07:06:16 -242.321280 13.628014 BFGS: 15 07:06:16 -243.323151 6.688963 BFGS: 16 07:06:17 -242.408515 18.585175 BFGS: 17 07:06:18 -243.797483 3.516604 BFGS: 18 07:06:19 -243.898299 4.417883 BFGS: 19 07:06:20 -244.077608 1.676485 BFGS: 20 07:06:21 -244.152611 1.162972 BFGS: 21 07:06:21 -244.267297 2.061267 BFGS: 22 07:06:22 -244.360897 3.053812 BFGS: 23 07:06:23 -244.458079 1.073168 BFGS: 24 07:06:23 -244.557084 1.075410 BFGS: 25 07:06:24 -244.640746 1.492618 BFGS: 26 07:06:25 -244.717862 1.546417 BFGS: 27 07:06:27 -244.784926 1.158723 BFGS: 28 07:06:27 -244.840885 0.754951 BFGS: 29 07:06:28 -244.881656 0.350701 BFGS: 30 07:06:29 -244.928561 0.588776 BFGS: 31 07:06:29 -244.975581 0.892637 BFGS: 32 07:06:30 -245.018649 0.871352 BFGS: 33 07:06:31 -245.072971 0.759026 BFGS: 34 07:06:32 -245.110190 0.426554 BFGS: 35 07:06:33 -245.154898 0.373260 BFGS: 36 07:06:33 -245.194880 0.368765 BFGS: 37 07:06:34 -245.235822 0.419662 BFGS: 38 07:06:35 -245.272225 0.488263 BFGS: 39 07:06:36 -245.307447 0.515465 BFGS: 40 07:06:37 -245.345680 0.533105 BFGS: 41 07:06:37 -245.380760 0.527630 BFGS: 42 07:06:38 -245.414488 0.512502 BFGS: 43 07:06:39 -245.447539 0.492251 BFGS: 44 07:06:39 -245.479373 0.471358 BFGS: 45 07:06:40 -245.514609 0.457366 BFGS: 46 07:06:41 -245.544912 0.461330 BFGS: 47 07:06:42 -245.574340 0.392379 BFGS: 48 07:06:43 -245.603852 0.374785 BFGS: 49 07:06:44 -245.631636 0.349157 BFGS: 50 07:06:45 -245.659226 0.315191 BFGS: 51 07:06:46 -245.688473 0.349729 BFGS: 52 07:06:47 -245.720247 0.357416 BFGS: 53 07:06:48 -245.749279 0.406831 BFGS: 54 07:06:49 -245.778170 0.405453 BFGS: 55 07:06:49 -245.811381 0.408772 BFGS: 56 07:06:50 -245.832704 0.398005 BFGS: 57 07:06:50 -245.864465 0.371227 BFGS: 58 07:06:51 -245.894321 0.347486 BFGS: 59 07:06:51 -245.927585 0.294493 BFGS: 60 07:06:52 -245.964127 0.279900 BFGS: 61 07:06:53 -245.997554 0.279234 BFGS: 62 07:06:53 -246.030515 0.259380 BFGS: 63 07:06:54 -246.066025 0.268717 BFGS: 64 07:06:54 -246.095487 0.280029 BFGS: 65 07:06:55 -246.124945 0.320493 BFGS: 66 07:06:56 -246.151215 0.330331 BFGS: 67 07:06:56 -246.171732 0.356478 BFGS: 68 07:06:57 -246.193346 0.383803 BFGS: 69 07:06:59 -246.229608 0.438126 BFGS: 70 07:07:00 -246.253981 0.591984 BFGS: 71 07:07:00 -246.281575 0.740282 BFGS: 72 07:07:02 -246.322411 0.777267 BFGS: 73 07:07:02 -246.354859 0.586252 BFGS: 74 07:07:03 -246.395709 0.340531 BFGS: 75 07:07:04 -246.427112 0.288116 BFGS: 76 07:07:04 -246.458113 0.308761 BFGS: 77 07:07:04 -246.494890 0.327390 BFGS: 78 07:07:05 -246.526263 0.356311 BFGS: 79 07:07:06 -246.556253 0.368865 BFGS: 80 07:07:07 -246.589770 0.357820 BFGS: 81 07:07:08 -246.618516 0.342521 BFGS: 82 07:07:09 -246.644753 0.324403 BFGS: 83 07:07:09 -246.672388 0.369067 BFGS: 84 07:07:10 -246.697086 0.360477 BFGS: 85 07:07:11 -246.725621 0.412828 BFGS: 86 07:07:12 -246.752395 0.395996 BFGS: 87 07:07:13 -246.777773 0.430911 BFGS: 88 07:07:14 -246.799219 0.403447 BFGS: 89 07:07:15 -246.825604 0.431831 BFGS: 90 07:07:15 -246.848545 0.406824 BFGS: 91 07:07:16 -246.877211 0.432747 BFGS: 92 07:07:16 -246.901389 0.401141 BFGS: 93 07:07:17 -246.923863 0.414133 BFGS: 94 07:07:18 -246.952387 0.417756 BFGS: 95 07:07:18 -246.979785 0.436812 BFGS: 96 07:07:19 -247.008884 0.512998 BFGS: 97 07:07:20 -247.036132 0.559691 BFGS: 98 07:07:20 -247.058201 0.607941 BFGS: 99 07:07:21 -247.128644 0.627729 BFGS: 100 07:07:22 -247.148100 0.625742 BFGS: 101 07:07:23 -247.176405 0.559576 BFGS: 102 07:07:24 -247.206614 0.496773 BFGS: 103 07:07:25 -247.234738 0.412579 BFGS: 104 07:07:26 -247.273706 0.542781 BFGS: 105 07:07:27 -247.313921 1.084919 BFGS: 106 07:07:28 -247.347674 0.628183 BFGS: 107 07:07:28 -247.385495 0.991984 BFGS: 108 07:07:29 -247.416720 0.871650 BFGS: 109 07:07:31 -247.440259 0.569291 BFGS: 110 07:07:32 -247.424293 0.772211 BFGS: 111 07:07:32 -247.436173 1.114899 BFGS: 112 07:07:32 -247.455070 0.682701 BFGS: 113 07:07:33 -247.472209 0.326322 BFGS: 114 07:07:34 -247.491032 0.289991 BFGS: 115 07:07:35 -247.502954 0.347169 BFGS: 116 07:07:37 -247.515627 0.386148 BFGS: 117 07:07:37 -247.522442 0.208648 BFGS: 118 07:07:38 -247.537761 0.209594 BFGS: 119 07:07:38 -247.547795 0.417268 BFGS: 120 07:07:39 -247.564966 0.509754 BFGS: 121 07:07:39 -247.578456 0.440408 BFGS: 122 07:07:40 -247.584665 0.317928 BFGS: 123 07:07:41 -247.600794 0.240347 BFGS: 124 07:07:42 -247.613693 0.230716 BFGS: 125 07:07:42 -247.630056 0.329340 BFGS: 126 07:07:44 -247.641430 0.300401 BFGS: 127 07:07:45 -247.655439 0.377482 BFGS: 128 07:07:46 -247.664450 0.363448 BFGS: 129 07:07:47 -247.678306 0.263985 BFGS: 130 07:07:48 -247.693079 0.361618 BFGS: 131 07:07:49 -247.702648 0.342920 BFGS: 132 07:07:51 -247.712669 0.326531 BFGS: 133 07:07:51 -247.717213 0.282460 BFGS: 134 07:07:52 -247.725650 0.237901 BFGS: 135 07:07:53 -247.736403 0.197443 BFGS: 136 07:07:54 -247.741906 0.203933 BFGS: 137 07:07:55 -247.748656 0.223787 BFGS: 138 07:07:55 -247.755557 0.241914 BFGS: 139 07:07:56 -247.766582 0.248843 BFGS: 140 07:07:57 -247.773067 0.294280 BFGS: 141 07:07:58 -247.780202 0.328520 BFGS: 142 07:07:59 -247.786550 0.338421 BFGS: 143 07:08:00 -247.796144 0.333790 BFGS: 144 07:08:01 -247.804200 0.300118 BFGS: 145 07:08:03 -247.812853 0.252272 BFGS: 146 07:08:04 -247.814226 0.188599 BFGS: 147 07:08:06 -247.832824 0.197527 BFGS: 148 07:08:07 -247.838810 0.195412 BFGS: 149 07:08:07 -247.847578 0.234151 BFGS: 150 07:08:08 -247.855693 0.254742 BFGS: 151 07:08:08 -247.866030 0.279496 BFGS: 152 07:08:09 -247.917048 0.344838 BFGS: 153 07:08:09 -247.925761 0.412367 BFGS: 154 07:08:10 -247.942330 0.437534 BFGS: 155 07:08:11 -247.950616 0.465886 BFGS: 156 07:08:11 -247.963627 0.466195 BFGS: 157 07:08:12 -247.973555 0.457020 BFGS: 158 07:08:13 -247.982063 0.426760 BFGS: 159 07:08:13 -247.992424 0.399872 BFGS: 160 07:08:14 -247.999597 0.348851 BFGS: 161 07:08:14 -248.008195 0.316375 BFGS: 162 07:08:15 -248.017297 0.309655 BFGS: 163 07:08:16 -248.016932 0.305101 BFGS: 164 07:08:17 -248.022693 0.303693 BFGS: 165 07:08:17 -248.035651 0.301149 BFGS: 166 07:08:18 -248.041014 0.302168 BFGS: 167 07:08:19 -248.044553 0.301100 BFGS: 168 07:08:19 -248.052254 0.300736 BFGS: 169 07:08:20 -248.059313 0.297927 BFGS: 170 07:08:21 -248.066403 0.298308 BFGS: 171 07:08:21 -248.065981 0.294271 BFGS: 172 07:08:22 -248.073982 0.292180 BFGS: 173 07:08:23 -248.084156 0.284306 BFGS: 174 07:08:23 -248.094322 0.279201 BFGS: 175 07:08:24 -248.101171 0.267235 BFGS: 176 07:08:25 -248.102792 0.283207 BFGS: 177 07:08:25 -248.109161 0.287728 BFGS: 178 07:08:26 -248.115679 0.276858 BFGS: 179 07:08:27 -248.126315 0.262085 BFGS: 180 07:08:28 -248.132831 0.248259 BFGS: 181 07:08:28 -248.134063 0.243698 BFGS: 182 07:08:30 -248.139874 0.245094 BFGS: 183 07:08:31 -248.148956 0.245925 BFGS: 184 07:08:31 -248.152773 0.244746 BFGS: 185 07:08:32 -248.164225 0.243643 BFGS: 186 07:08:33 -248.166296 0.241855 BFGS: 187 07:08:33 -248.171536 0.237474 BFGS: 188 07:08:34 -248.178313 0.227277 BFGS: 189 07:08:35 -248.185389 0.231982 BFGS: 190 07:08:35 -248.191400 0.238317 BFGS: 191 07:08:36 -248.197478 0.249085 BFGS: 192 07:08:37 -248.199333 0.257174 BFGS: 193 07:08:37 -248.206831 0.267895 BFGS: 194 07:08:38 -248.217828 0.269890 BFGS: 195 07:08:39 -248.225449 0.283047 BFGS: 196 07:08:39 -248.240615 0.333673 BFGS: 197 07:08:40 -248.252235 0.382909 BFGS: 198 07:08:41 -248.228987 0.391893 BFGS: 199 07:08:41 -248.242584 0.383264 BFGS: 200 07:08:42 -248.251472 0.329108 BFGS: 201 07:08:43 -248.266766 0.175994 BFGS: 202 07:08:45 -248.267773 0.164033 BFGS: 203 07:08:46 -248.271865 0.167965 BFGS: 204 07:08:47 -248.279829 0.178441 BFGS: 205 07:08:48 -248.286936 0.183823 BFGS: 206 07:08:49 -248.293080 0.199070 BFGS: 207 07:08:50 -248.297278 0.239986 BFGS: 208 07:08:50 -248.305304 0.185326 BFGS: 209 07:08:51 -248.303122 0.221022 BFGS: 210 07:08:52 -248.309536 0.184822 BFGS: 211 07:08:53 -248.308597 0.193748 BFGS: 212 07:08:53 -248.316896 0.239481 BFGS: 213 07:08:54 -248.327636 0.299287 BFGS: 214 07:08:55 -248.333408 0.249142 BFGS: 215 07:08:56 -248.342612 0.362630 BFGS: 216 07:08:57 -248.352837 0.376040 BFGS: 217 07:08:58 -248.361438 0.375199 BFGS: 218 07:08:59 -248.368362 0.384701 BFGS: 219 07:09:00 -248.375760 0.347549 BFGS: 220 07:09:01 -248.384993 0.352587 BFGS: 221 07:09:01 -248.394827 0.311670 BFGS: 222 07:09:02 -248.405355 0.306141 BFGS: 223 07:09:04 -248.412469 0.285419 BFGS: 224 07:09:05 -248.418460 0.255875 BFGS: 225 07:09:06 -248.427416 0.260508 BFGS: 226 07:09:06 -248.435539 0.258244 BFGS: 227 07:09:07 -248.448372 0.251409 BFGS: 228 07:09:08 -248.454226 0.229124 BFGS: 229 07:09:09 -248.463536 0.205422 BFGS: 230 07:09:10 -248.470768 0.186375 BFGS: 231 07:09:11 -248.478018 0.242017 BFGS: 232 07:09:12 -248.477322 0.262908 BFGS: 233 07:09:13 -248.484117 0.309925 BFGS: 234 07:09:13 -248.491440 0.260902 BFGS: 235 07:09:14 -248.500278 0.226788 BFGS: 236 07:09:15 -248.504753 0.202209 BFGS: 237 07:09:16 -248.509379 0.228874 BFGS: 238 07:09:16 -248.511648 0.233459 BFGS: 239 07:09:17 -248.520434 0.226241 BFGS: 240 07:09:18 -248.527769 0.205540 BFGS: 241 07:09:18 -248.537430 0.176550 BFGS: 242 07:09:19 -248.558437 0.183395 BFGS: 243 07:09:20 -248.562283 0.179752 BFGS: 244 07:09:21 -248.567024 0.142358 BFGS: 245 07:09:22 -248.576430 0.143267 BFGS: 246 07:09:22 -248.580751 0.119079 BFGS: 247 07:09:23 -248.584234 0.122230 BFGS: 248 07:09:24 -248.588220 0.134871 BFGS: 249 07:09:24 -248.591966 0.142037 BFGS: 250 07:09:25 -248.592339 0.097254 BFGS: 251 07:09:26 -248.594277 0.117182 BFGS: 252 07:09:26 -248.596559 0.106805 BFGS: 253 07:09:27 -248.598785 0.099670 BFGS: 254 07:09:28 -248.600697 0.130339 BFGS: 255 07:09:29 -248.598521 0.131197 BFGS: 256 07:09:30 -248.600014 0.090923 BFGS: 257 07:09:31 -248.602605 0.062621 BFGS: 258 07:09:32 -248.606432 0.074210 BFGS: 259 07:09:33 -248.612632 0.137450 BFGS: 260 07:09:35 -248.612957 0.123699 BFGS: 261 07:09:36 -248.614211 0.151166 BFGS: 262 07:09:37 -248.617264 0.116901 BFGS: 263 07:09:38 -248.613414 0.129021 BFGS: 264 07:09:39 -248.614599 0.110475 BFGS: 265 07:09:40 -248.615963 0.087314 BFGS: 266 07:09:41 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-248.792166 0.004142 BFGS: 7197 08:42:00 -248.792188 0.000488 BFGS: 7198 08:42:00 -248.792168 0.003756 BFGS: 7199 08:42:02 -248.792188 0.000482 BFGS: 7200 08:42:02 -248.792188 0.000477 BFGS: 7201 08:42:03 -248.792166 0.004132 BFGS: 7202 08:42:04 -248.792168 0.003764 BFGS: 7203 08:42:04 -248.792184 0.004487 BFGS: 7204 08:42:05 -248.792188 0.002293 BFGS: 7205 08:42:05 -248.792166 0.004296 BFGS: 7206 08:42:06 -248.792189 0.001435 BFGS: 7207 08:42:07 -248.792189 0.001043 BFGS: 7208 08:42:07 -248.792166 0.004285 BFGS: 7209 08:42:08 -248.792189 0.000816 BFGS: 7210 08:42:08 -248.792189 0.000669 BFGS: 7211 08:42:09 -248.792166 0.004268 BFGS: 7212 08:42:10 -248.792188 0.000569 BFGS: 7213 08:42:10 -248.792188 0.000497 BFGS: 7214 08:42:11 -248.792166 0.004207 BFGS: 7215 08:42:11 -248.792188 0.000447 BFGS: 7216 08:42:12 -248.792168 0.003793 BFGS: 7217 08:42:13 -248.792188 0.000448 BFGS: 7218 08:42:13 -248.792188 0.000449 BFGS: 7219 08:42:14 -248.792167 0.003807 BFGS: 7220 08:42:14 -248.792188 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-248.792168 0.003732 BFGS: 7562 08:46:16 -248.792188 0.000509 BFGS: 7563 08:46:17 -248.792188 0.000499 BFGS: 7564 08:46:17 -248.792166 0.004338 BFGS: 7565 08:46:18 -248.792168 0.003765 BFGS: 7566 08:46:19 -248.792185 0.005286 BFGS: 7567 08:46:19 -248.792188 0.002656 BFGS: 7568 08:46:20 -248.792166 0.004418 BFGS: 7569 08:46:21 -248.792189 0.001634 BFGS: 7570 08:46:21 -248.792189 0.001149 BFGS: 7571 08:46:22 -248.792166 0.004436 BFGS: 7572 08:46:23 -248.792189 0.000869 BFGS: 7573 08:46:23 -248.792189 0.000691 BFGS: 7574 08:46:24 -248.792166 0.004432 BFGS: 7575 08:46:25 -248.792189 0.000570 BFGS: 7576 08:46:25 -248.792188 0.000483 BFGS: 7577 08:46:26 -248.792166 0.004395 BFGS: 7578 08:46:27 -248.792188 0.000420 BFGS: 7579 08:46:27 -248.792188 0.000373 BFGS: 7580 08:46:28 -248.792166 0.004290 BFGS: 7581 08:46:29 -248.792168 0.003863 BFGS: 7582 08:46:29 -248.792184 0.004084 BFGS: 7583 08:46:30 -248.792188 0.002154 BFGS: 7584 08:46:31 -248.792166 0.004265 BFGS: 7585 08:46:31 -248.792189 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-248.792167 0.004281 BFGS: 8365 08:55:20 -248.792188 0.000618 BFGS: 8366 08:55:20 -248.792188 0.000561 BFGS: 8367 08:55:21 -248.792166 0.004372 BFGS: 8368 08:55:22 -248.792188 0.000494 BFGS: 8369 08:55:23 -248.792188 0.000442 BFGS: 8370 08:55:23 -248.792166 0.004263 BFGS: 8371 08:55:23 -248.792188 0.000399 BFGS: 8372 08:55:23 -248.792168 0.003855 BFGS: 8373 08:55:24 -248.792188 0.000398 BFGS: 8374 08:55:24 -248.792168 0.003810 BFGS: 8375 08:55:24 -248.792188 0.000402 BFGS: 8376 08:55:24 -248.792188 0.000409 BFGS: 8377 08:55:24 -248.792168 0.003753 BFGS: 8378 08:55:24 -248.792188 0.000427 BFGS: 8379 08:55:24 -248.792188 0.000433 BFGS: 8380 08:55:24 -248.792188 0.000449 BFGS: 8381 08:55:25 -248.792168 0.003746 BFGS: 8382 08:55:26 -248.792188 0.000443 BFGS: 8383 08:55:26 -248.792188 0.000441 BFGS: 8384 08:55:27 -248.792168 0.003778 BFGS: 8385 08:55:28 -248.792188 0.000436 BFGS: 8386 08:55:28 -248.792188 0.000435 BFGS: 8387 08:55:29 -248.792168 0.003794 BFGS: 8388 08:55:30 -248.792188 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8413 08:55:45 -248.792188 0.000449 BFGS: 8414 08:55:46 -248.792166 0.004105 BFGS: 8415 08:55:46 -248.792168 0.003786 BFGS: 8416 08:55:47 -248.792186 0.002945 BFGS: 8417 08:55:47 -248.792188 0.001607 BFGS: 8418 08:55:48 -248.792167 0.004039 BFGS: 8419 08:55:48 -248.792189 0.001100 BFGS: 8420 08:55:49 -248.792189 0.000853 BFGS: 8421 08:55:49 -248.792167 0.004037 BFGS: 8422 08:55:50 -248.792188 0.000709 BFGS: 8423 08:55:51 -248.792188 0.000614 BFGS: 8424 08:55:51 -248.792167 0.004031 BFGS: 8425 08:55:52 -248.792188 0.000548 BFGS: 8426 08:55:52 -248.792188 0.000500 BFGS: 8427 08:55:53 -248.792167 0.004021 BFGS: 8428 08:55:53 -248.792188 0.000466 BFGS: 8429 08:55:54 -248.792188 0.000437 BFGS: 8430 08:55:54 -248.792167 0.004004 BFGS: 8431 08:55:55 -248.792168 0.003786 BFGS: 8432 08:55:56 -248.792186 0.002902 BFGS: 8433 08:55:56 -248.792188 0.001601 BFGS: 8434 08:55:57 -248.792167 0.004030 BFGS: 8435 08:55:57 -248.792189 0.001100 BFGS: 8436 08:55:58 -248.792189 0.000856 BFGS: 8437 08:55:59 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0.000445 BFGS: 8462 08:56:17 -248.792167 0.004017 BFGS: 8463 08:56:18 -248.792168 0.003780 BFGS: 8464 08:56:19 -248.792186 0.002964 BFGS: 8465 08:56:19 -248.792188 0.001622 BFGS: 8466 08:56:20 -248.792167 0.004024 BFGS: 8467 08:56:21 -248.792189 0.001113 BFGS: 8468 08:56:21 -248.792189 0.000867 BFGS: 8469 08:56:22 -248.792167 0.004021 BFGS: 8470 08:56:22 -248.792189 0.000723 BFGS: 8471 08:56:23 -248.792188 0.000629 BFGS: 8472 08:56:24 -248.792167 0.004016 BFGS: 8473 08:56:26 -248.792188 0.000564 BFGS: 8474 08:56:27 -248.792188 0.000516 BFGS: 8475 08:56:28 -248.792167 0.003999 BFGS: 8476 08:56:29 -248.792188 0.000482 BFGS: 8477 08:56:30 -248.792188 0.000454 BFGS: 8478 08:56:31 -248.792167 0.004004 BFGS: 8479 08:56:32 -248.792188 0.000431 BFGS: 8480 08:56:33 -248.792168 0.003790 BFGS: 8481 08:56:33 -248.792188 0.000430 BFGS: 8482 08:56:34 -248.792188 0.000429 BFGS: 8483 08:56:35 -248.792165 0.004920 BFGS: 8484 08:56:36 -248.792168 0.003852 BFGS: 8485 08:56:36 -248.792187 0.004332 BFGS: 8486 08:56:37 -248.792188 0.002146 BFGS: 8487 08:56:37 -248.792167 0.004284 BFGS: 8488 08:56:38 -248.792189 0.001335 BFGS: 8489 08:56:38 -248.792189 0.000958 BFGS: 8490 08:56:39 -248.792167 0.004292 BFGS: 8491 08:56:40 -248.792189 0.000747 BFGS: 8492 08:56:41 -248.792188 0.000617 BFGS: 8493 08:56:42 -248.792167 0.004294 BFGS: 8494 08:56:43 -248.792188 0.000530 BFGS: 8495 08:56:43 -248.792188 0.000468 BFGS: 8496 08:56:44 -248.792167 0.004211 BFGS: 8497 08:56:44 -248.792188 0.000430 BFGS: 8498 08:56:45 -248.792188 0.000401 BFGS: 8499 08:56:46 -248.792167 0.004079 BFGS: 8500 08:56:47 -248.792188 0.000388 BFGS: 8501 08:56:48 -248.792188 0.000375 BFGS: 8502 08:56:49 -248.792167 0.003970 BFGS: 8503 08:56:49 -248.792168 0.003834 BFGS: 8504 08:56:50 -248.792185 0.002234 BFGS: 8505 08:56:51 -248.792188 0.001323 BFGS: 8506 08:56:51 -248.792167 0.003855 BFGS: 8507 08:56:51 -248.792188 0.001017 BFGS: 8508 08:56:52 -248.792189 0.000853 BFGS: 8509 08:56:52 -248.792167 0.003844 BFGS: 8510 08:56:53 -248.792189 0.000753 BFGS: 8511 08:56:53 -248.792188 0.000681 BFGS: 8512 08:56:54 -248.792167 0.003907 BFGS: 8513 08:56:55 -248.792188 0.000618 BFGS: 8514 08:56:56 -248.792188 0.000570 BFGS: 8515 08:56:56 -248.792167 0.003991 BFGS: 8516 08:56:57 -248.792188 0.000524 BFGS: 8517 08:56:57 -248.792188 0.000487 BFGS: 8518 08:56:58 -248.792167 0.004054 BFGS: 8519 08:56:58 -248.792188 0.000452 BFGS: 8520 08:56:59 -248.792168 0.003779 BFGS: 8521 08:56:59 -248.792188 0.000446 BFGS: 8522 08:57:00 -248.792188 0.000441 BFGS: 8523 08:57:00 -248.792167 0.004112 BFGS: 8524 08:57:00 -248.792168 0.003789 BFGS: 8525 08:57:01 -248.792187 0.004587 BFGS: 8526 08:57:02 -248.792189 0.002353 BFGS: 8527 08:57:03 -248.792167 0.004277 BFGS: 8528 08:57:04 -248.792189 0.001466 BFGS: 8529 08:57:04 -248.792189 0.001049 BFGS: 8530 08:57:05 -248.792167 0.004306 BFGS: 8531 08:57:06 -248.792189 0.000811 BFGS: 8532 08:57:06 -248.792188 0.000662 BFGS: 8533 08:57:07 -248.792167 0.004346 BFGS: 8534 08:57:08 -248.792188 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8559 08:57:22 -248.792188 0.000443 BFGS: 8560 08:57:23 -248.792168 0.003793 BFGS: 8561 08:57:23 -248.792168 0.003768 BFGS: 8562 08:57:24 -248.792185 0.003765 BFGS: 8563 08:57:25 -248.792188 0.002007 BFGS: 8564 08:57:26 -248.792166 0.004115 BFGS: 8565 08:57:26 -248.792189 0.001339 BFGS: 8566 08:57:27 -248.792189 0.001016 BFGS: 8567 08:57:27 -248.792166 0.004118 BFGS: 8568 08:57:28 -248.792189 0.000823 BFGS: 8569 08:57:28 -248.792189 0.000697 BFGS: 8570 08:57:29 -248.792166 0.004116 BFGS: 8571 08:57:30 -248.792188 0.000609 BFGS: 8572 08:57:30 -248.792188 0.000544 BFGS: 8573 08:57:31 -248.792166 0.004113 BFGS: 8574 08:57:31 -248.792188 0.000495 BFGS: 8575 08:57:32 -248.792188 0.000456 BFGS: 8576 08:57:32 -248.792166 0.004125 BFGS: 8577 08:57:33 -248.792188 0.000423 BFGS: 8578 08:57:34 -248.792168 0.003811 BFGS: 8579 08:57:34 -248.792188 0.000420 BFGS: 8580 08:57:35 -248.792188 0.000418 BFGS: 8581 08:57:36 -248.792166 0.004090 BFGS: 8582 08:57:36 -248.792168 0.003811 BFGS: 8583 08:57:37 -248.792184 0.003771 BFGS: 8584 08:57:37 -248.792188 0.002091 BFGS: 8585 08:57:38 -248.792166 0.004124 BFGS: 8586 08:57:39 -248.792189 0.001412 BFGS: 8587 08:57:39 -248.792189 0.001061 BFGS: 8588 08:57:40 -248.792166 0.004174 BFGS: 8589 08:57:41 -248.792189 0.000852 BFGS: 8590 08:57:41 -248.792189 0.000711 BFGS: 8591 08:57:42 -248.792166 0.004191 BFGS: 8592 08:57:42 -248.792188 0.000612 BFGS: 8593 08:57:43 -248.792188 0.000537 BFGS: 8594 08:57:43 -248.792166 0.004188 BFGS: 8595 08:57:44 -248.792188 0.000482 BFGS: 8596 08:57:45 -248.792188 0.000437 BFGS: 8597 08:57:45 -248.792166 0.004190 BFGS: 8598 08:57:46 -248.792168 0.003804 BFGS: 8599 08:57:47 -248.792184 0.004010 BFGS: 8600 08:57:48 -248.792188 0.002131 BFGS: 8601 08:57:49 -248.792166 0.004187 BFGS: 8602 08:57:49 -248.792189 0.001413 BFGS: 8603 08:57:50 -248.792189 0.001056 BFGS: 8604 08:57:51 -248.792166 0.004184 BFGS: 8605 08:57:52 -248.792189 0.000849 BFGS: 8606 08:57:52 -248.792189 0.000709 BFGS: 8607 08:57:53 -248.792166 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8632 08:58:10 -248.792188 0.002154 BFGS: 8633 08:58:10 -248.792166 0.004195 BFGS: 8634 08:58:11 -248.792189 0.001423 BFGS: 8635 08:58:11 -248.792189 0.001062 BFGS: 8636 08:58:12 -248.792166 0.004192 BFGS: 8637 08:58:12 -248.792189 0.000851 BFGS: 8638 08:58:13 -248.792189 0.000711 BFGS: 8639 08:58:13 -248.792166 0.004196 BFGS: 8640 08:58:13 -248.792188 0.000611 BFGS: 8641 08:58:14 -248.792188 0.000537 BFGS: 8642 08:58:15 -248.792166 0.004193 BFGS: 8643 08:58:15 -248.792188 0.000480 BFGS: 8644 08:58:16 -248.792188 0.000434 BFGS: 8645 08:58:17 -248.792166 0.004190 BFGS: 8646 08:58:17 -248.792168 0.003808 BFGS: 8647 08:58:18 -248.792184 0.004045 BFGS: 8648 08:58:19 -248.792188 0.002157 BFGS: 8649 08:58:19 -248.792166 0.004195 BFGS: 8650 08:58:20 -248.792189 0.001424 BFGS: 8651 08:58:21 -248.792189 0.001065 BFGS: 8652 08:58:21 -248.792166 0.004197 BFGS: 8653 08:58:22 -248.792189 0.000851 BFGS: 8654 08:58:23 -248.792189 0.000711 BFGS: 8655 08:58:24 -248.792166 0.004202 BFGS: 8656 08:58:25 -248.792188 0.000610 BFGS: 8657 08:58:26 -248.792188 0.000535 BFGS: 8658 08:58:27 -248.792166 0.004196 BFGS: 8659 08:58:28 -248.792188 0.000478 BFGS: 8660 08:58:28 -248.792188 0.000433 BFGS: 8661 08:58:29 -248.792166 0.004202 BFGS: 8662 08:58:30 -248.792168 0.003810 BFGS: 8663 08:58:31 -248.792184 0.004071 BFGS: 8664 08:58:32 -248.792188 0.002162 BFGS: 8665 08:58:33 -248.792166 0.004201 BFGS: 8666 08:58:33 -248.792189 0.001427 BFGS: 8667 08:58:34 -248.792189 0.001066 BFGS: 8668 08:58:35 -248.792166 0.004202 BFGS: 8669 08:58:36 -248.792189 0.000851 BFGS: 8670 08:58:37 -248.792189 0.000710 BFGS: 8671 08:58:37 -248.792166 0.004201 BFGS: 8672 08:58:38 -248.792188 0.000610 BFGS: 8673 08:58:38 -248.792188 0.000535 BFGS: 8674 08:58:39 -248.792166 0.004202 BFGS: 8675 08:58:40 -248.792188 0.000477 BFGS: 8676 08:58:41 -248.792188 0.000432 BFGS: 8677 08:58:41 -248.792166 0.004208 BFGS: 8678 08:58:42 -248.792168 0.003813 BFGS: 8679 08:58:43 -248.792184 0.004103 BFGS: 8680 08:58:44 -248.792188 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-248.792166 0.004204 BFGS: 9387 09:06:08 -248.792188 0.000465 BFGS: 9388 09:06:08 -248.792168 0.003781 BFGS: 9389 09:06:09 -248.792188 0.000461 BFGS: 9390 09:06:09 -248.792188 0.000457 BFGS: 9391 09:06:10 -248.792166 0.004172 BFGS: 9392 09:06:11 -248.792168 0.003786 BFGS: 9393 09:06:11 -248.792183 0.003803 BFGS: 9394 09:06:12 -248.792188 0.002050 BFGS: 9395 09:06:13 -248.792166 0.004154 BFGS: 9396 09:06:14 -248.792189 0.001376 BFGS: 9397 09:06:15 -248.792189 0.001046 BFGS: 9398 09:06:15 -248.792166 0.004137 BFGS: 9399 09:06:16 -248.792189 0.000850 BFGS: 9400 09:06:16 -248.792189 0.000719 BFGS: 9401 09:06:17 -248.792166 0.004147 BFGS: 9402 09:06:18 -248.792188 0.000621 BFGS: 9403 09:06:19 -248.792188 0.000549 BFGS: 9404 09:06:20 -248.792166 0.004172 BFGS: 9405 09:06:20 -248.792188 0.000489 BFGS: 9406 09:06:21 -248.792168 0.003760 BFGS: 9407 09:06:22 -248.792188 0.000483 BFGS: 9408 09:06:23 -248.792188 0.000475 BFGS: 9409 09:06:23 -248.792165 0.004414 BFGS: 9410 09:06:24 -248.792168 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-248.792189 0.000822 BFGS: 9606 09:08:26 -248.792189 0.000684 BFGS: 9607 09:08:27 -248.792166 0.004210 BFGS: 9608 09:08:28 -248.792188 0.000588 BFGS: 9609 09:08:29 -248.792188 0.000515 BFGS: 9610 09:08:29 -248.792166 0.004199 BFGS: 9611 09:08:29 -248.792188 0.000461 BFGS: 9612 09:08:30 -248.792168 0.003784 BFGS: 9613 09:08:31 -248.792188 0.000457 BFGS: 9614 09:08:31 -248.792188 0.000453 BFGS: 9615 09:08:32 -248.792165 0.004175 BFGS: 9616 09:08:32 -248.792168 0.003789 BFGS: 9617 09:08:33 -248.792183 0.003291 BFGS: 9618 09:08:33 -248.792188 0.001819 BFGS: 9619 09:08:34 -248.792166 0.004022 BFGS: 9620 09:08:34 -248.792188 0.001277 BFGS: 9621 09:08:35 -248.792189 0.001005 BFGS: 9622 09:08:36 -248.792166 0.004033 BFGS: 9623 09:08:36 -248.792189 0.000834 BFGS: 9624 09:08:37 -248.792189 0.000720 BFGS: 9625 09:08:38 -248.792166 0.004072 BFGS: 9626 09:08:38 -248.792188 0.000633 BFGS: 9627 09:08:39 -248.792188 0.000565 BFGS: 9628 09:08:40 -248.792166 0.004130 BFGS: 9629 09:08:40 -248.792188 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-248.792189 0.000732 BFGS: 9679 09:09:08 -248.792166 0.003964 BFGS: 9680 09:09:08 -248.792189 0.000655 BFGS: 9681 09:09:09 -248.792188 0.000597 BFGS: 9682 09:09:10 -248.792166 0.004047 BFGS: 9683 09:09:10 -248.792188 0.000541 BFGS: 9684 09:09:11 -248.792188 0.000494 BFGS: 9685 09:09:11 -248.792166 0.004155 BFGS: 9686 09:09:12 -248.792168 0.003755 BFGS: 9687 09:09:13 -248.792183 0.004042 BFGS: 9688 09:09:13 -248.792188 0.002182 BFGS: 9689 09:09:14 -248.792166 0.004156 BFGS: 9690 09:09:15 -248.792189 0.001452 BFGS: 9691 09:09:15 -248.792189 0.001094 BFGS: 9692 09:09:16 -248.792166 0.004176 BFGS: 9693 09:09:16 -248.792189 0.000874 BFGS: 9694 09:09:16 -248.792189 0.000731 BFGS: 9695 09:09:17 -248.792166 0.004184 BFGS: 9696 09:09:17 -248.792188 0.000626 BFGS: 9697 09:09:18 -248.792188 0.000548 BFGS: 9698 09:09:18 -248.792166 0.004211 BFGS: 9699 09:09:19 -248.792188 0.000487 BFGS: 9700 09:09:19 -248.792168 0.003766 BFGS: 9701 09:09:20 -248.792188 0.000478 BFGS: 9702 09:09:20 -248.792188 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0.004283 BFGS: 9776 09:10:03 -248.792189 0.001405 BFGS: 9777 09:10:04 -248.792189 0.001034 BFGS: 9778 09:10:04 -248.792166 0.004262 BFGS: 9779 09:10:04 -248.792189 0.000818 BFGS: 9780 09:10:05 -248.792189 0.000675 BFGS: 9781 09:10:06 -248.792166 0.004232 BFGS: 9782 09:10:06 -248.792188 0.000579 BFGS: 9783 09:10:06 -248.792188 0.000506 BFGS: 9784 09:10:07 -248.792166 0.004213 BFGS: 9785 09:10:07 -248.792188 0.000452 BFGS: 9786 09:10:08 -248.792168 0.003792 BFGS: 9787 09:10:08 -248.792188 0.000450 BFGS: 9788 09:10:08 -248.792188 0.000446 BFGS: 9789 09:10:09 -248.792165 0.004097 BFGS: 9790 09:10:10 -248.792168 0.003787 BFGS: 9791 09:10:10 -248.792183 0.002666 BFGS: 9792 09:10:11 -248.792188 0.001531 BFGS: 9793 09:10:11 -248.792166 0.003878 BFGS: 9794 09:10:12 -248.792188 0.001146 BFGS: 9795 09:10:13 -248.792189 0.000950 BFGS: 9796 09:10:13 -248.792166 0.003882 BFGS: 9797 09:10:13 -248.792189 0.000823 BFGS: 9798 09:10:14 -248.792189 0.000736 BFGS: 9799 09:10:14 -248.792166 0.003944 BFGS: 9800 09:10:15 -248.792189 0.000661 BFGS: 9801 09:10:15 -248.792188 0.000605 BFGS: 9802 09:10:16 -248.792166 0.004036 BFGS: 9803 09:10:16 -248.792188 0.000547 BFGS: 9804 09:10:16 -248.792188 0.000502 BFGS: 9805 09:10:17 -248.792166 0.004132 BFGS: 9806 09:10:17 -248.792168 0.003748 BFGS: 9807 09:10:18 -248.792183 0.004027 BFGS: 9808 09:10:18 -248.792188 0.002181 BFGS: 9809 09:10:19 -248.792166 0.004152 BFGS: 9810 09:10:19 -248.792189 0.001454 BFGS: 9811 09:10:20 -248.792189 0.001098 BFGS: 9812 09:10:20 -248.792166 0.004167 BFGS: 9813 09:10:21 -248.792189 0.000879 BFGS: 9814 09:10:21 -248.792189 0.000735 BFGS: 9815 09:10:22 -248.792166 0.004185 BFGS: 9816 09:10:22 -248.792188 0.000630 BFGS: 9817 09:10:23 -248.792188 0.000551 BFGS: 9818 09:10:24 -248.792166 0.004208 BFGS: 9819 09:10:24 -248.792188 0.000489 BFGS: 9820 09:10:25 -248.792168 0.003763 BFGS: 9821 09:10:26 -248.792188 0.000482 BFGS: 9822 09:10:26 -248.792188 0.000475 BFGS: 9823 09:10:27 -248.792165 0.004392 BFGS: 9824 09:10:27 -248.792168 0.003791 BFGS: 9825 09:10:28 -248.792184 0.004811 BFGS: 9826 09:10:28 -248.792188 0.002511 BFGS: 9827 09:10:29 -248.792166 0.004350 BFGS: 9828 09:10:30 -248.792189 0.001584 BFGS: 9829 09:10:30 -248.792189 0.001139 BFGS: 9830 09:10:31 -248.792166 0.004370 BFGS: 9831 09:10:32 -248.792189 0.000869 BFGS: 9832 09:10:32 -248.792189 0.000697 BFGS: 9833 09:10:33 -248.792166 0.004357 BFGS: 9834 09:10:34 -248.792188 0.000580 BFGS: 9835 09:10:34 -248.792188 0.000493 BFGS: 9836 09:10:35 -248.792166 0.004325 BFGS: 9837 09:10:35 -248.792188 0.000431 BFGS: 9838 09:10:36 -248.792168 0.003819 BFGS: 9839 09:10:37 -248.792188 0.000431 BFGS: 9840 09:10:37 -248.792188 0.000430 BFGS: 9841 09:10:38 -248.792166 0.003867 BFGS: 9842 09:10:38 -248.792168 0.003781 BFGS: 9843 09:10:39 -248.792184 0.001535 BFGS: 9844 09:10:39 -248.792188 0.001020 BFGS: 9845 09:10:40 -248.792166 0.003698 BFGS: 9846 09:10:40 -248.792188 0.000883 BFGS: 9847 09:10:41 -248.792189 0.000810 BFGS: 9848 09:10:41 -248.792166 0.003649 BFGS: 9849 09:10:42 -248.792189 0.000765 BFGS: 9850 09:10:43 -248.792189 0.000730 BFGS: 9851 09:10:43 -248.792166 0.003713 BFGS: 9852 09:10:43 -248.792189 0.000687 BFGS: 9853 09:10:44 -248.792188 0.000654 BFGS: 9854 09:10:44 -248.792166 0.003862 BFGS: 9855 09:10:44 -248.792188 0.000606 BFGS: 9856 09:10:45 -248.792188 0.000567 BFGS: 9857 09:10:45 -248.792166 0.004048 BFGS: 9858 09:10:46 -248.792168 0.003687 BFGS: 9859 09:10:46 -248.792183 0.003734 BFGS: 9860 09:10:46 -248.792188 0.002081 BFGS: 9861 09:10:47 -248.792166 0.004046 BFGS: 9862 09:10:48 -248.792189 0.001427 BFGS: 9863 09:10:48 -248.792189 0.001103 BFGS: 9864 09:10:49 -248.792166 0.004080 BFGS: 9865 09:10:49 -248.792189 0.000899 BFGS: 9866 09:10:50 -248.792189 0.000764 BFGS: 9867 09:10:51 -248.792166 0.004128 BFGS: 9868 09:10:51 -248.792189 0.000660 BFGS: 9869 09:10:52 -248.792188 0.000581 BFGS: 9870 09:10:53 -248.792166 0.004182 BFGS: 9871 09:10:53 -248.792188 0.000515 BFGS: 9872 09:10:54 -248.792168 0.003740 BFGS: 9873 09:10:54 -248.792188 0.000504 BFGS: 9874 09:10:55 -248.792188 0.000495 BFGS: 9875 09:10:56 -248.792166 0.004369 BFGS: 9876 09:10:56 -248.792168 0.003773 BFGS: 9877 09:10:57 -248.792185 0.005459 BFGS: 9878 09:10:57 -248.792188 0.002789 BFGS: 9879 09:10:57 -248.792166 0.004456 BFGS: 9880 09:10:58 -248.792189 0.001707 BFGS: 9881 09:10:58 -248.792189 0.001193 BFGS: 9882 09:10:59 -248.792166 0.004481 BFGS: 9883 09:10:59 -248.792189 0.000889 BFGS: 9884 09:11:00 -248.792189 0.000696 BFGS: 9885 09:11:00 -248.792166 0.004470 BFGS: 9886 09:11:01 -248.792188 0.000564 BFGS: 9887 09:11:02 -248.792188 0.000471 BFGS: 9888 09:11:02 -248.792166 0.004431 BFGS: 9889 09:11:03 -248.792188 0.000403 BFGS: 9890 09:11:03 -248.792188 0.000352 BFGS: 9891 09:11:04 -248.792166 0.004339 BFGS: 9892 09:11:04 -248.792168 0.003887 BFGS: 9893 09:11:05 -248.792184 0.004357 BFGS: 9894 09:11:05 -248.792188 0.002260 BFGS: 9895 09:11:06 -248.792166 0.004355 BFGS: 9896 09:11:06 -248.792189 0.001440 BFGS: 9897 09:11:07 -248.792189 0.001044 BFGS: 9898 09:11:07 -248.792166 0.004317 BFGS: 9899 09:11:08 -248.792189 0.000814 BFGS: 9900 09:11:09 -248.792189 0.000665 BFGS: 9901 09:11:10 -248.792166 0.004279 BFGS: 9902 09:11:10 -248.792188 0.000565 BFGS: 9903 09:11:11 -248.792188 0.000491 BFGS: 9904 09:11:11 -248.792166 0.004227 BFGS: 9905 09:11:11 -248.792188 0.000438 BFGS: 9906 09:11:12 -248.792168 0.003806 BFGS: 9907 09:11:13 -248.792188 0.000437 BFGS: 9908 09:11:13 -248.792188 0.000437 BFGS: 9909 09:11:14 -248.792166 0.003866 BFGS: 9910 09:11:14 -248.792168 0.003776 BFGS: 9911 09:11:15 -248.792184 0.001703 BFGS: 9912 09:11:16 -248.792188 0.001114 BFGS: 9913 09:11:17 -248.792166 0.003743 BFGS: 9914 09:11:17 -248.792188 0.000928 BFGS: 9915 09:11:18 -248.792189 0.000833 BFGS: 9916 09:11:18 -248.792166 0.003692 BFGS: 9917 09:11:19 -248.792189 0.000775 BFGS: 9918 09:11:19 -248.792189 0.000731 BFGS: 9919 09:11:20 -248.792166 0.003751 BFGS: 9920 09:11:20 -248.792189 0.000685 BFGS: 9921 09:11:21 -248.792188 0.000647 BFGS: 9922 09:11:21 -248.792166 0.003892 BFGS: 9923 09:11:22 -248.792188 0.000597 BFGS: 9924 09:11:23 -248.792188 0.000558 BFGS: 9925 09:11:23 -248.792166 0.004055 BFGS: 9926 09:11:24 -248.792168 0.003696 BFGS: 9927 09:11:25 -248.792183 0.003794 BFGS: 9928 09:11:25 -248.792188 0.002104 BFGS: 9929 09:11:26 -248.792166 0.004066 BFGS: 9930 09:11:27 -248.792189 0.001435 BFGS: 9931 09:11:27 -248.792189 0.001105 BFGS: 9932 09:11:28 -248.792166 0.004093 BFGS: 9933 09:11:28 -248.792189 0.000898 BFGS: 9934 09:11:29 -248.792189 0.000762 BFGS: 9935 09:11:30 -248.792166 0.004134 BFGS: 9936 09:11:30 -248.792189 0.000657 BFGS: 9937 09:11:31 -248.792188 0.000579 BFGS: 9938 09:11:31 -248.792166 0.004181 BFGS: 9939 09:11:31 -248.792188 0.000512 BFGS: 9940 09:11:32 -248.792168 0.003741 BFGS: 9941 09:11:33 -248.792188 0.000502 BFGS: 9942 09:11:33 -248.792188 0.000494 BFGS: 9943 09:11:33 -248.792166 0.004381 BFGS: 9944 09:11:34 -248.792168 0.003775 BFGS: 9945 09:11:34 -248.792185 0.005415 BFGS: 9946 09:11:35 -248.792188 0.002777 BFGS: 9947 09:11:35 -248.792166 0.004444 BFGS: 9948 09:11:35 -248.792189 0.001705 BFGS: 9949 09:11:36 -248.792189 0.001196 BFGS: 9950 09:11:36 -248.792166 0.004469 BFGS: 9951 09:11:37 -248.792189 0.000891 BFGS: 9952 09:11:38 -248.792189 0.000698 BFGS: 9953 09:11:38 -248.792166 0.004465 BFGS: 9954 09:11:39 -248.792188 0.000566 BFGS: 9955 09:11:39 -248.792188 0.000473 BFGS: 9956 09:11:40 -248.792166 0.004422 BFGS: 9957 09:11:40 -248.792188 0.000405 BFGS: 9958 09:11:41 -248.792188 0.000353 BFGS: 9959 09:11:41 -248.792166 0.004343 BFGS: 9960 09:11:41 -248.792168 0.003886 BFGS: 9961 09:11:42 -248.792184 0.004358 BFGS: 9962 09:11:42 -248.792188 0.002262 BFGS: 9963 09:11:43 -248.792166 0.004345 BFGS: 9964 09:11:44 -248.792189 0.001444 BFGS: 9965 09:11:44 -248.792189 0.001047 BFGS: 9966 09:11:44 -248.792166 0.004319 BFGS: 9967 09:11:45 -248.792189 0.000817 BFGS: 9968 09:11:45 -248.792189 0.000667 BFGS: 9969 09:11:46 -248.792166 0.004283 BFGS: 9970 09:11:47 -248.792188 0.000565 BFGS: 9971 09:11:47 -248.792188 0.000491 BFGS: 9972 09:11:48 -248.792166 0.004233 BFGS: 9973 09:11:48 -248.792188 0.000437 BFGS: 9974 09:11:48 -248.792168 0.003807 BFGS: 9975 09:11:49 -248.792188 0.000435 BFGS: 9976 09:11:50 -248.792188 0.000435 BFGS: 9977 09:11:51 -248.792166 0.003881 BFGS: 9978 09:11:52 -248.792168 0.003778 BFGS: 9979 09:11:52 -248.792184 0.001742 BFGS: 9980 09:11:53 -248.792188 0.001120 BFGS: 9981 09:11:54 -248.792166 0.003730 BFGS: 9982 09:11:54 -248.792188 0.000935 BFGS: 9983 09:11:55 -248.792189 0.000838 BFGS: 9984 09:11:55 -248.792166 0.003697 BFGS: 9985 09:11:56 -248.792189 0.000775 BFGS: 9986 09:11:56 -248.792189 0.000730 BFGS: 9987 09:11:57 -248.792166 0.003760 BFGS: 9988 09:11:58 -248.792189 0.000683 BFGS: 9989 09:11:58 -248.792188 0.000644 BFGS: 9990 09:11:59 -248.792166 0.003898 BFGS: 9991 09:11:59 -248.792188 0.000593 BFGS: 9992 09:12:00 -248.792188 0.000555 BFGS: 9993 09:12:00 -248.792166 0.004049 BFGS: 9994 09:12:01 -248.792168 0.003698 BFGS: 9995 09:12:01 -248.792183 0.003784 BFGS: 9996 09:12:02 -248.792188 0.002097 BFGS: 9997 09:12:02 -248.792166 0.004066 BFGS: 9998 09:12:03 -248.792189 0.001430 BFGS: 9999 09:12:03 -248.792189 0.001103 BFGS: 10000 09:12:04 -248.792166 0.004088 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0044390210449753095 eV/Angstrom Maximum stress component: 5.876719760936835e-05 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.41390507 0.98897269 0.4417119 ] [0.58609493 0.01102731 0.5582881 ] [0.70962011 0.27044507 0.07879643] [0.29037989 0.72955493 0.92120357] [0.7142742 0.38279408 0.96892691] [0.2857258 0.61720592 0.03107309] [0.51100642 0.54476407 0.43720593] [0.48899358 0.45523593 0.56279407] [0.73896257 0.97483167 0.19879294] [0.26103743 0.02516833 0.80120706] [0.83323377 0.69462522 0.12995118] [0.16676623 0.30537478 0.87004882] [0.0474432 0.88381337 0.29254137] [0.9525568 0.11618663 0.70745863] [0.73085325 0.72788255 0.30952964] [0.26914675 0.27211745 0.69047036] [0.35406653 0.61048006 0.23311492] [0.64593347 0.38951994 0.76688508] [0.70995992 0.31857597 0.26185437] [0.29004008 0.68142403 0.73814563] [0.05552514 0.38230993 0.38460473] [0.94447486 0.61769007 0.61539527] [0.90566308 0.18915378 0.43955696] [0.09433692 0.81084622 0.56044304] [0.21221626 0.04827311 0.07474518] [0.78778374 0.95172689 0.92525482] [0.22097089 0.29885388 0.14508038] [0.77902911 0.70114612 0.85491962] [0.36965244 0.06475211 0.27211116] [0.63034756 0.93524789 0.72788884] [0.8393299 0.8217219 0.23193836] [0.1606701 0.1782781 0.76806164] [0.95122854 0.23313697 0.35442617] [0.04877146 0.76686303 0.64557383] [0.16564867 0.13859797 0.15574273] [0.83435133 0.86140203 0.84425727] [0.77381012 0.59211032 0.98902619] [0.22618988 0.40788968 0.01097381] [0.65519904 0.25295674 0.85503728] [0.34480096 0.74704326 0.14496272] [0.72006284 0.06311567 0.06808235] [0.27993716 0.93688433 0.93191765] [0.69360291 0.4151088 0.1889099 ] [0.30639709 0.5848912 0.8110901 ] [0.19003705 0.89412151 0.43030708] [0.80996295 0.10587849 0.56969292] [0.30595574 0.51956201 0.35059534] [0.69404426 0.48043799 0.64940466] [0.52002897 0.07956098 0.3471426 ] [0.47997103 0.92043902 0.6528574 ] [0.73069109 0.6355335 0.43278158] [0.26930891 0.3644665 0.56721842]] cellpar = Cell([[5.4967467741326415, 0.40356305566962614, 0.17729461732495252], [-0.8703470216896825, 6.282762161930758, -0.33299788846909806], [-1.884929560097466, -1.2032141920432806, 10.516096122035588]]) forces = [[ 4.55720980e-06 5.62403012e-06 -8.61444032e-06] [-4.55720980e-06 -5.62403012e-06 8.61444032e-06] [-1.59576942e-04 1.67174309e-04 3.70529506e-04] [ 1.59576942e-04 -1.67174309e-04 -3.70529506e-04] [-1.59265756e-05 5.71959888e-06 3.72584902e-05] [ 1.59265756e-05 -5.71959888e-06 -3.72584902e-05] [-1.61137839e-05 -5.40470298e-06 -1.67363509e-05] [ 1.61137839e-05 5.40470298e-06 1.67363509e-05] [ 2.56186881e-04 -2.53656107e-04 1.85154242e-04] [-2.56186881e-04 2.53656107e-04 -1.85154242e-04] [-5.30476517e-05 1.25638430e-04 2.07290927e-04] [ 5.30476517e-05 -1.25638430e-04 -2.07290927e-04] [-1.71899044e-04 -5.79215700e-05 -1.29008144e-04] [ 1.71899044e-04 5.79215700e-05 1.29008144e-04] [ 1.57037523e-04 1.56821084e-04 -1.74382755e-04] [-1.57037523e-04 -1.56821084e-04 1.74382755e-04] [ 1.43436333e-05 -1.76889915e-05 1.42381508e-07] [-1.43436333e-05 1.76889915e-05 -1.42381508e-07] [-6.51646668e-06 -5.37721163e-07 -3.50816901e-05] [ 6.51646668e-06 5.37721163e-07 3.50816901e-05] [-1.25329390e-05 -3.78097110e-06 1.38877360e-06] [ 1.25329390e-05 3.78097110e-06 -1.38877360e-06] [-6.37857861e-06 -6.88385027e-07 -6.80767083e-06] [ 6.37857861e-06 6.88385027e-07 6.80767083e-06] [-1.01225492e-05 -1.26679923e-05 5.88696015e-06] [ 1.01225492e-05 1.26679923e-05 -5.88696015e-06] [ 3.09690189e-06 -9.13904431e-06 -2.11836053e-05] [-3.09690189e-06 9.13904431e-06 2.11836053e-05] [-7.83710629e-06 9.12738257e-06 -4.58133482e-06] [ 7.83710629e-06 -9.12738257e-06 4.58133482e-06] [ 3.88437321e-04 4.30530484e-03 4.83070222e-04] [-3.88437321e-04 -4.30530484e-03 -4.83070222e-04] [ 2.59846445e-06 1.05368349e-05 1.73132988e-05] [-2.59846445e-06 -1.05368349e-05 -1.73132988e-05] [-1.16620645e-05 1.69194586e-06 1.08484773e-05] [ 1.16620645e-05 -1.69194586e-06 -1.08484773e-05] [ 5.06484709e-06 -3.87202350e-07 1.03710790e-05] [-5.06484709e-06 3.87202350e-07 -1.03710790e-05] [-1.50984814e-05 1.26220333e-06 -6.44342113e-06] [ 1.50984814e-05 -1.26220333e-06 6.44342113e-06] [ 1.60661787e-05 -2.41394985e-05 -2.17554869e-06] [-1.60661787e-05 2.41394985e-05 2.17554869e-06] [-4.17386518e-04 -4.43902104e-03 -9.46579869e-04] [ 4.17386518e-04 4.43902104e-03 9.46579869e-04] [ 3.69106225e-06 1.78221965e-06 3.17841669e-07] [-3.69106225e-06 -1.78221965e-06 -3.17841669e-07] [ 2.36776649e-05 -3.65230255e-06 2.83212901e-05] [-2.36776649e-05 3.65230255e-06 -2.83212901e-05] [-8.99189670e-06 -6.20755511e-06 1.90459378e-05] [ 8.99189670e-06 6.20755511e-06 -1.90459378e-05] [ 4.38490725e-06 4.02302142e-07 1.15435027e-06] [-4.38490725e-06 -4.02302142e-07 -1.15435027e-06]] stress = [ 2.80559249e-06 -5.87671976e-05 3.87298583e-06 -5.99147156e-06 -1.07762328e-06 -8.74696921e-06] energy per atom = -4.731100531699086 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0