element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B9C9D6_aP52_2_2i_9i_9i_6i 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: ['8.1968', '1.0446882', '1.0608164', '74.8536', '85.4331', '111.66', '0.48113012', '0.64637293', '0.12451594', '0.077068582', '0.78969516', '0.49574002', '0.41459294', '0.84860168', '0.017406759', '0.48610764', '0.35935647', '0.40097971', '0.74611424', '0.99434406', '0.1435754', '0.1543245', '0.62802167', '0.96183155', '0.72751117', '0.70177122', '0.18212104', '0.11583931', '0.63821426', '0.14841702', '0.55066411', '0.31105041', '0.24104532', '0.29170236', '0.39207437', '0.21161965', '0.8103874', '0.98765918', '0.95908552', '0.94945661', '0.78098928', '0.40052467', '0.70488273', '0.93845147', '0.054734595', '0.24324389', '0.7862595', '0.42310627', '0.18975159', '0.60361437', '0.07318189', '0.069695508', '0.80921459', '0.64821239', '0.54048747', '0.41077551', '0.27942287', '0.42463978', '0.47200219', '0.19696229', '0.65016557', '0.75455114', '0.11825769', '0.37219681', '0.71368321', '0.051196554', '0.24639349', '0.63870791', '0.44309978', '0.99013245', '0.77088273', '0.25956385', '0.80368972', '0.78413651', '0.44932602', '0.93692142', '0.82022067', '0.7192313', '0.20603556', '0.81612421', '0.71092921', '0.36695836', '0.92968475', '0.34621713'] 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', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.48113012 0.64637293 0.12451594] [0.07706858 0.78969516 0.49574002] [0.41459294 0.84860168 0.01740676] [0.48610764 0.35935647 0.40097971] [0.74611424 0.99434406 0.1435754 ] [0.1543245 0.62802167 0.96183155] [0.72751117 0.70177122 0.18212104] [0.11583931 0.63821426 0.14841702] [0.55066411 0.31105041 0.24104532] [0.29170236 0.39207437 0.21161965] [0.8103874 0.98765918 0.95908552] [0.94945661 0.78098928 0.40052467] [0.70488273 0.93845147 0.05473459] [0.24324389 0.7862595 0.42310627] [0.18975159 0.60361437 0.07318189] [0.06969551 0.80921459 0.64821239] [0.54048747 0.41077551 0.27942287] [0.42463978 0.47200219 0.19696229] [0.65016557 0.75455114 0.11825769] [0.37219681 0.71368321 0.05119655] [0.24639349 0.63870791 0.44309978] [0.99013245 0.77088273 0.25956385] [0.80368972 0.78413651 0.44932602] [0.93692142 0.82022067 0.7192313 ] [0.20603556 0.81612421 0.71092921] [0.36695836 0.92968475 0.34621713]] spacegroup = 2 cell = [[8.1968, 0, 0], [-3.1606231721631, 7.958463593784, 0], [0.69234646187918, 2.7195312203966, 8.2300090162777]] ========================================= Step Time Energy fmax BFGS: 0 16:11:31 -184.271147 16.490715 BFGS: 1 16:11:31 -193.940091 13.195613 BFGS: 2 16:11:32 -199.812574 11.348858 BFGS: 3 16:11:33 -202.419136 8.176928 BFGS: 4 16:11:34 -205.115136 19.570360 BFGS: 5 16:11:36 -202.975851 17.862195 BFGS: 6 16:11:37 -206.510288 25.621404 BFGS: 7 16:11:37 -206.289506 20.913241 BFGS: 8 16:11:37 -206.556810 11.271242 BFGS: 9 16:11:38 -207.580356 4.931604 BFGS: 10 16:11:38 -207.174484 20.101608 BFGS: 11 16:11:39 -206.527682 19.799836 BFGS: 12 16:11:40 -208.385580 14.968372 BFGS: 13 16:11:40 -207.681187 6.931711 BFGS: 14 16:11:41 -208.245674 13.434276 BFGS: 15 16:11:42 -204.942365 16.824400 BFGS: 16 16:11:43 -208.588636 17.936100 BFGS: 17 16:11:45 -207.643912 9.751832 BFGS: 18 16:11:46 -208.896374 15.518814 BFGS: 19 16:11:48 -207.196811 13.604658 BFGS: 20 16:11:50 -209.333752 8.226908 BFGS: 21 16:11:51 -208.496027 14.562221 BFGS: 22 16:11:53 -209.571965 8.687552 BFGS: 23 16:11:55 -209.527872 7.422465 BFGS: 24 16:11:57 -209.773856 3.993396 BFGS: 25 16:11:58 -209.917382 6.870478 BFGS: 26 16:11:59 -210.248581 6.320976 BFGS: 27 16:12:01 -210.356323 6.230371 BFGS: 28 16:12:02 -210.588712 3.432962 BFGS: 29 16:12:04 -210.786169 3.190051 BFGS: 30 16:12:06 -210.918156 4.226154 BFGS: 31 16:12:07 -211.039841 4.541922 BFGS: 32 16:12:08 -211.131258 4.783962 BFGS: 33 16:12:09 -211.267464 4.247284 BFGS: 34 16:12:10 -211.258258 4.278530 BFGS: 35 16:12:11 -211.425526 2.561438 BFGS: 36 16:12:12 -211.464617 3.405326 BFGS: 37 16:12:13 -211.449307 3.688730 BFGS: 38 16:12:13 -211.609363 1.461711 BFGS: 39 16:12:14 -211.687511 0.721298 BFGS: 40 16:12:15 -211.780279 2.359071 BFGS: 41 16:12:16 -211.521504 12.103136 BFGS: 42 16:12:17 -211.828950 2.389512 BFGS: 43 16:12:18 -211.860661 1.926958 BFGS: 44 16:12:19 -211.922211 1.142962 BFGS: 45 16:12:20 -211.981727 2.346189 BFGS: 46 16:12:21 -212.058969 3.040017 BFGS: 47 16:12:22 -212.097251 2.001225 BFGS: 48 16:12:23 -212.164580 1.896991 BFGS: 49 16:12:24 -212.235666 1.443145 BFGS: 50 16:12:25 -212.281678 1.202309 BFGS: 51 16:12:26 -212.328933 1.466268 BFGS: 52 16:12:27 -212.358836 1.208167 BFGS: 53 16:12:28 -212.389799 1.231781 BFGS: 54 16:12:29 -212.425089 0.898318 BFGS: 55 16:12:29 -212.460282 0.483617 BFGS: 56 16:12:29 -212.486007 0.583244 BFGS: 57 16:12:30 -212.513533 0.596305 BFGS: 58 16:12:31 -212.549541 0.577216 BFGS: 59 16:12:31 -212.584220 0.718734 BFGS: 60 16:12:31 -212.617230 0.801207 BFGS: 61 16:12:32 -212.692525 0.749513 BFGS: 62 16:12:33 -212.721885 1.148852 BFGS: 63 16:12:33 -212.755572 1.261529 BFGS: 64 16:12:34 -212.792819 1.362125 BFGS: 65 16:12:35 -212.823305 1.484323 BFGS: 66 16:12:35 -212.866922 0.875821 BFGS: 67 16:12:36 -212.896021 0.804235 BFGS: 68 16:12:36 -212.929131 0.584119 BFGS: 69 16:12:37 -212.954207 0.528121 BFGS: 70 16:12:37 -212.983036 0.403892 BFGS: 71 16:12:38 -213.002334 0.360066 BFGS: 72 16:12:38 -213.022898 0.355154 BFGS: 73 16:12:39 -213.039347 0.358365 BFGS: 74 16:12:39 -213.052460 0.428330 BFGS: 75 16:12:40 -213.066978 0.484438 BFGS: 76 16:12:40 -213.083540 0.548831 BFGS: 77 16:12:41 -213.104818 0.570514 BFGS: 78 16:12:41 -213.125772 0.540784 BFGS: 79 16:12:42 -213.145276 0.461018 BFGS: 80 16:12:42 -213.162244 0.426431 BFGS: 81 16:12:43 -213.178128 0.499586 BFGS: 82 16:12:43 -213.240080 0.590875 BFGS: 83 16:12:43 -213.260735 0.719122 BFGS: 84 16:12:44 -213.276381 0.762056 BFGS: 85 16:12:44 -213.295772 0.824684 BFGS: 86 16:12:45 -213.370568 0.886344 BFGS: 87 16:12:45 -213.406009 1.841548 BFGS: 88 16:12:46 -213.474249 1.493305 BFGS: 89 16:12:46 -213.592571 1.176735 BFGS: 90 16:12:47 -213.647639 1.188526 BFGS: 91 16:12:48 -213.716655 1.420314 BFGS: 92 16:12:48 -213.798884 1.308075 BFGS: 93 16:12:49 -213.865783 1.093862 BFGS: 94 16:12:49 -213.952956 0.665293 BFGS: 95 16:12:50 -213.998778 1.102117 BFGS: 96 16:12:50 -214.042376 0.982749 BFGS: 97 16:12:51 -214.117609 1.364249 BFGS: 98 16:12:51 -214.173900 2.291440 BFGS: 99 16:12:52 -214.198790 1.728262 BFGS: 100 16:12:53 -214.263895 1.317406 BFGS: 101 16:12:54 -214.252831 1.861627 BFGS: 102 16:12:54 -214.335839 0.931825 BFGS: 103 16:12:55 -214.363670 1.481140 BFGS: 104 16:12:56 -214.410489 1.579007 BFGS: 105 16:12:57 -214.436199 1.356126 BFGS: 106 16:12:57 -214.465310 0.992190 BFGS: 107 16:12:58 -214.491736 1.121219 BFGS: 108 16:12:59 -214.529944 1.328475 BFGS: 109 16:12:59 -214.580026 1.897914 BFGS: 110 16:13:00 -214.621133 0.744927 BFGS: 111 16:13:00 -214.671527 2.143994 BFGS: 112 16:13:01 -214.704961 1.494198 BFGS: 113 16:13:01 -214.736814 0.982017 BFGS: 114 16:13:02 -214.762053 2.048115 BFGS: 115 16:13:02 -214.776668 1.076427 BFGS: 116 16:13:03 -214.787965 0.587100 BFGS: 117 16:13:03 -214.810608 0.567266 BFGS: 118 16:13:04 -214.837235 0.493082 BFGS: 119 16:13:04 -214.874570 0.617058 BFGS: 120 16:13:05 -214.916320 1.137022 BFGS: 121 16:13:06 -214.951826 1.324998 BFGS: 122 16:13:07 -214.971638 2.282319 BFGS: 123 16:13:07 -214.988825 0.574828 BFGS: 124 16:13:08 -215.006001 0.720765 BFGS: 125 16:13:08 -215.022722 0.388932 BFGS: 126 16:13:09 -215.040883 0.364307 BFGS: 127 16:13:10 -215.055914 0.529591 BFGS: 128 16:13:10 -215.065756 0.366463 BFGS: 129 16:13:11 -215.072566 0.395751 BFGS: 130 16:13:11 -215.077287 0.817186 BFGS: 131 16:13:12 -215.091342 0.635863 BFGS: 132 16:13:12 -215.092800 0.450487 BFGS: 133 16:13:13 -215.099981 0.224513 BFGS: 134 16:13:14 -215.104702 0.236132 BFGS: 135 16:13:14 -215.111067 0.289754 BFGS: 136 16:13:15 -215.116438 0.487238 BFGS: 137 16:13:15 -215.126555 0.522769 BFGS: 138 16:13:16 -215.127945 0.445063 BFGS: 139 16:13:17 -215.132243 0.257396 BFGS: 140 16:13:17 -215.139639 0.234277 BFGS: 141 16:13:18 -215.144636 0.223931 BFGS: 142 16:13:19 -215.152907 0.291929 BFGS: 143 16:13:19 -215.159456 0.386423 BFGS: 144 16:13:19 -215.170620 0.741889 BFGS: 145 16:13:20 -215.179174 0.837309 BFGS: 146 16:13:20 -215.190829 0.472045 BFGS: 147 16:13:21 -215.197570 0.577524 BFGS: 148 16:13:21 -215.209943 1.084479 BFGS: 149 16:13:22 -215.221884 0.357238 BFGS: 150 16:13:23 -215.232861 0.251748 BFGS: 151 16:13:23 -215.242461 0.272299 BFGS: 152 16:13:24 -215.269546 1.820583 BFGS: 153 16:13:24 -215.282026 0.638713 BFGS: 154 16:13:25 -215.287699 0.718204 BFGS: 155 16:13:25 -215.302039 1.482708 BFGS: 156 16:13:26 -215.318725 2.179725 BFGS: 157 16:13:26 -215.329649 2.324662 BFGS: 158 16:13:27 -215.345227 1.587714 BFGS: 159 16:13:28 -215.361714 0.686782 BFGS: 160 16:13:29 -215.369077 0.359735 BFGS: 161 16:13:30 -215.378165 0.404070 BFGS: 162 16:13:31 -215.385667 0.329350 BFGS: 163 16:13:31 -215.394500 0.448841 BFGS: 164 16:13:32 -215.399867 0.382768 BFGS: 165 16:13:33 -215.406410 0.470788 BFGS: 166 16:13:33 -215.412836 0.449820 BFGS: 167 16:13:34 -215.414290 0.477695 BFGS: 168 16:13:35 -215.417719 0.420531 BFGS: 169 16:13:35 -215.425725 0.525845 BFGS: 170 16:13:36 -215.429898 0.545631 BFGS: 171 16:13:36 -215.436901 0.455992 BFGS: 172 16:13:37 -215.440850 0.292544 BFGS: 173 16:13:37 -215.448847 0.940418 BFGS: 174 16:13:37 -215.458105 0.334829 BFGS: 175 16:13:38 -215.468572 0.291688 BFGS: 176 16:13:38 -215.477551 0.535192 BFGS: 177 16:13:39 -215.490151 0.680913 BFGS: 178 16:13:39 -215.503207 0.707427 BFGS: 179 16:13:39 -215.515610 1.765903 BFGS: 180 16:13:40 -215.529835 0.511870 BFGS: 181 16:13:40 -215.540063 0.405094 BFGS: 182 16:13:41 -215.544212 0.362677 BFGS: 183 16:13:41 -215.552522 0.346961 BFGS: 184 16:13:42 -215.557586 0.338588 BFGS: 185 16:13:43 -215.568400 0.331935 BFGS: 186 16:13:43 -215.578156 0.437230 BFGS: 187 16:13:44 -215.578154 1.989224 BFGS: 188 16:13:45 -215.584215 0.718772 BFGS: 189 16:13:45 -215.587929 0.598743 BFGS: 190 16:13:46 -215.592514 0.227911 BFGS: 191 16:13:46 -215.597806 0.373290 BFGS: 192 16:13:47 -215.596303 0.816598 BFGS: 193 16:13:48 -215.602335 0.524438 BFGS: 194 16:13:48 -215.612636 0.333063 BFGS: 195 16:13:49 -215.620432 0.143658 BFGS: 196 16:13:50 -215.627582 0.340467 BFGS: 197 16:13:50 -215.630375 0.278455 BFGS: 198 16:13:51 -215.635811 0.322211 BFGS: 199 16:13:52 -215.643881 0.317627 BFGS: 200 16:13:52 -215.641249 0.484596 BFGS: 201 16:13:53 -215.648336 0.535140 BFGS: 202 16:13:53 -215.658005 0.433355 BFGS: 203 16:13:54 -215.667681 0.464902 BFGS: 204 16:13:55 -215.670757 0.493817 BFGS: 205 16:13:55 -215.672598 0.761252 BFGS: 206 16:13:56 -215.674110 0.805638 BFGS: 207 16:13:56 -215.672276 0.851559 BFGS: 208 16:13:57 -215.682354 0.855696 BFGS: 209 16:13:57 -215.688865 0.747113 BFGS: 210 16:13:58 -215.695561 0.608689 BFGS: 211 16:13:58 -215.693513 0.629596 BFGS: 212 16:13:59 -215.695563 0.491022 BFGS: 213 16:14:00 -215.698609 0.403919 BFGS: 214 16:14:00 -215.705482 0.176175 BFGS: 215 16:14:01 -215.709449 0.148780 BFGS: 216 16:14:01 -215.711434 0.147846 BFGS: 217 16:14:02 -215.716363 0.179238 BFGS: 218 16:14:02 -215.724616 0.206211 BFGS: 219 16:14:03 -215.725904 0.398449 BFGS: 220 16:14:03 -215.732663 0.389159 BFGS: 221 16:14:04 -215.736305 0.378737 BFGS: 222 16:14:04 -215.736407 0.292892 BFGS: 223 16:14:05 -215.738627 0.342465 BFGS: 224 16:14:05 -215.743960 0.191844 BFGS: 225 16:14:06 -215.748254 0.310902 BFGS: 226 16:14:07 -215.751322 0.244653 BFGS: 227 16:14:07 -215.758059 0.235041 BFGS: 228 16:14:07 -215.760104 0.337503 BFGS: 229 16:14:08 -215.766643 0.305059 BFGS: 230 16:14:09 -215.764959 0.366154 BFGS: 231 16:14:10 -215.768935 0.354768 BFGS: 232 16:14:10 -215.772080 0.471896 BFGS: 233 16:14:11 -215.775616 0.478765 BFGS: 234 16:14:11 -215.778574 0.551454 BFGS: 235 16:14:12 -215.779741 0.555987 BFGS: 236 16:14:12 -215.782542 0.603180 BFGS: 237 16:14:13 -215.791733 0.594116 BFGS: 238 16:14:13 -215.793548 0.624564 BFGS: 239 16:14:14 -215.796321 0.597292 BFGS: 240 16:14:14 -215.804256 0.609000 BFGS: 241 16:14:15 -215.806977 0.595788 BFGS: 242 16:14:15 -215.810025 0.566942 BFGS: 243 16:14:16 -215.816730 0.547803 BFGS: 244 16:14:16 -215.819987 0.510078 BFGS: 245 16:14:17 -215.823729 0.470726 BFGS: 246 16:14:17 -215.828839 0.449348 BFGS: 247 16:14:18 -215.832017 0.392951 BFGS: 248 16:14:18 -215.831931 0.187683 BFGS: 249 16:14:18 -215.837601 0.327126 BFGS: 250 16:14:19 -215.835638 0.286922 BFGS: 251 16:14:19 -215.834761 0.271844 BFGS: 252 16:14:20 -215.841487 0.443477 BFGS: 253 16:14:20 -215.841135 0.318010 BFGS: 254 16:14:21 -215.847482 0.498993 BFGS: 255 16:14:21 -215.854876 0.656237 BFGS: 256 16:14:22 -215.860386 0.403156 BFGS: 257 16:14:22 -215.854916 0.714413 BFGS: 258 16:14:23 -215.867755 0.649194 BFGS: 259 16:14:23 -215.880816 0.768191 BFGS: 260 16:14:24 -215.886994 0.592878 BFGS: 261 16:14:24 -215.896242 0.432837 BFGS: 262 16:14:25 -215.906413 0.235811 BFGS: 263 16:14:25 -215.914876 0.412405 BFGS: 264 16:14:26 -215.918254 0.612000 BFGS: 265 16:14:26 -215.923145 0.570620 BFGS: 266 16:14:27 -215.920519 0.564395 BFGS: 267 16:14:28 -215.926188 0.269209 BFGS: 268 16:14:29 -215.934470 0.315046 BFGS: 269 16:14:29 -215.940337 0.270475 BFGS: 270 16:14:29 -215.945581 0.154910 BFGS: 271 16:14:30 -215.945977 0.394898 BFGS: 272 16:14:30 -215.952707 0.603659 BFGS: 273 16:14:31 -215.966617 0.782467 BFGS: 274 16:14:32 -215.974167 0.818785 BFGS: 275 16:14:32 -215.974747 0.588173 BFGS: 276 16:14:33 -215.987405 0.463017 BFGS: 277 16:14:33 -215.990373 0.481920 BFGS: 278 16:14:34 -215.988832 0.279441 BFGS: 279 16:14:35 -215.990276 0.277142 BFGS: 280 16:14:35 -215.996312 0.329255 BFGS: 281 16:14:36 -216.001426 0.481194 BFGS: 282 16:14:37 -216.004557 0.475730 BFGS: 283 16:14:37 -216.009426 0.521597 BFGS: 284 16:14:38 -216.065129 0.723127 BFGS: 285 16:14:38 -216.069285 0.733749 BFGS: 286 16:14:39 -216.074249 0.627155 BFGS: 287 16:14:39 -216.081625 0.671571 BFGS: 288 16:14:39 -216.087257 0.488182 BFGS: 289 16:14:40 -216.088007 0.516718 BFGS: 290 16:14:40 -216.094074 0.425638 BFGS: 291 16:14:41 -216.096295 0.416574 BFGS: 292 16:14:41 -216.101312 0.269798 BFGS: 293 16:14:41 -216.106554 0.239877 BFGS: 294 16:14:42 -216.111543 0.264792 BFGS: 295 16:14:42 -216.112755 0.519060 BFGS: 296 16:14:42 -216.117509 0.785533 BFGS: 297 16:14:43 -216.122405 0.290241 BFGS: 298 16:14:43 -216.127637 0.686403 BFGS: 299 16:14:44 -216.137565 0.196930 BFGS: 300 16:14:44 -216.141775 0.419925 BFGS: 301 16:14:45 -216.145032 0.381688 BFGS: 302 16:14:45 -216.145961 0.467163 BFGS: 303 16:14:46 -216.151936 0.435640 BFGS: 304 16:14:46 -216.155311 0.395989 BFGS: 305 16:14:47 -216.159567 0.401252 BFGS: 306 16:14:47 -216.164961 0.415704 BFGS: 307 16:14:48 -216.166907 0.275404 BFGS: 308 16:14:48 -216.173501 0.254751 BFGS: 309 16:14:49 -216.176297 0.362385 BFGS: 310 16:14:49 -216.175932 0.363088 BFGS: 311 16:14:50 -216.178366 0.268346 BFGS: 312 16:14:50 -216.183484 0.291026 BFGS: 313 16:14:51 -216.183417 0.281902 BFGS: 314 16:14:51 -216.184900 0.183098 BFGS: 315 16:14:52 -216.188406 0.265852 BFGS: 316 16:14:53 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4836 16:52:57 -216.226842 0.115546 BFGS: 4837 16:52:58 -216.230001 0.078526 BFGS: 4838 16:52:58 -216.230627 0.076052 BFGS: 4839 16:52:59 -216.229177 0.152155 BFGS: 4840 16:52:59 -216.231061 0.074676 BFGS: 4841 16:53:00 -216.226269 0.115617 BFGS: 4842 16:53:00 -216.231153 0.074305 BFGS: 4843 16:53:01 -216.231207 0.074205 BFGS: 4844 16:53:02 -216.226462 0.226956 BFGS: 4845 16:53:02 -216.230592 0.132268 BFGS: 4846 16:53:03 -216.230291 0.076950 BFGS: 4847 16:53:03 -216.230847 0.075227 BFGS: 4848 16:53:04 -216.228747 0.152265 BFGS: 4849 16:53:04 -216.230592 0.071253 BFGS: 4850 16:53:05 -216.226606 0.115119 BFGS: 4851 16:53:05 -216.226858 0.115626 BFGS: 4852 16:53:05 -216.229987 0.078471 BFGS: 4853 16:53:06 -216.230615 0.076015 BFGS: 4854 16:53:06 -216.229196 0.152266 BFGS: 4855 16:53:07 -216.231051 0.074698 BFGS: 4856 16:53:07 -216.226282 0.115668 BFGS: 4857 16:53:07 -216.231145 0.074343 BFGS: 4858 16:53:08 -216.231199 0.074224 BFGS: 4859 16:53:09 -216.226482 0.226355 BFGS: 4860 16:53:09 -216.230604 0.132170 BFGS: 4861 16:53:10 -216.230282 0.077207 BFGS: 4862 16:53:11 -216.230839 0.075274 BFGS: 4863 16:53:11 -216.228762 0.152318 BFGS: 4864 16:53:11 -216.230586 0.071258 BFGS: 4865 16:53:12 -216.226616 0.115120 BFGS: 4866 16:53:12 -216.226253 0.115646 BFGS: 4867 16:53:13 -216.229977 0.078937 BFGS: 4868 16:53:13 -216.230631 0.076015 BFGS: 4869 16:53:14 -216.229161 0.152306 BFGS: 4870 16:53:14 -216.231065 0.074662 BFGS: 4871 16:53:15 -216.226262 0.115596 BFGS: 4872 16:53:16 -216.231157 0.074299 BFGS: 4873 16:53:16 -216.231211 0.074173 BFGS: 4874 16:53:17 -216.226448 0.226132 BFGS: 4875 16:53:17 -216.230584 0.132103 BFGS: 4876 16:53:17 -216.230292 0.077295 BFGS: 4877 16:53:18 -216.230849 0.075263 BFGS: 4878 16:53:18 -216.228736 0.152309 BFGS: 4879 16:53:19 -216.230594 0.071267 BFGS: 4880 16:53:20 -216.226601 0.115081 BFGS: 4881 16:53:20 -216.226854 0.115618 BFGS: 4882 16:53:20 -216.229984 0.078951 BFGS: 4883 16:53:21 -216.230615 0.076088 BFGS: 4884 16:53:21 -216.229185 0.152268 BFGS: 4885 16:53:22 -216.231053 0.074711 BFGS: 4886 16:53:23 -216.226279 0.115618 BFGS: 4887 16:53:23 -216.231146 0.074331 BFGS: 4888 16:53:23 -216.231200 0.074196 BFGS: 4889 16:53:24 -216.226462 0.225983 BFGS: 4890 16:53:24 -216.230599 0.132151 BFGS: 4891 16:53:24 -216.230276 0.077505 BFGS: 4892 16:53:25 -216.230838 0.075323 BFGS: 4893 16:53:26 -216.227259 0.224923 BFGS: 4894 16:53:26 -216.230584 0.071212 BFGS: 4895 16:53:26 -216.226619 0.115008 BFGS: 4896 16:53:27 -216.226257 0.115604 BFGS: 4897 16:53:27 -216.229965 0.079351 BFGS: 4898 16:53:28 -216.230626 0.076113 BFGS: 4899 16:53:28 -216.229155 0.152212 BFGS: 4900 16:53:29 -216.231063 0.074677 BFGS: 4901 16:53:29 -216.226263 0.115537 BFGS: 4902 16:53:30 -216.231156 0.074283 BFGS: 4903 16:53:30 -216.231210 0.074155 BFGS: 4904 16:53:30 -216.226426 0.226249 BFGS: 4905 16:53:31 -216.230582 0.132089 BFGS: 4906 16:53:31 -216.230280 0.077422 BFGS: 4907 16:53:32 -216.230844 0.075293 BFGS: 4908 16:53:32 -216.228722 0.152216 BFGS: 4909 16:53:32 -216.230593 0.071276 BFGS: 4910 16:53:33 -216.226600 0.115055 BFGS: 4911 16:53:33 -216.226855 0.115601 BFGS: 4912 16:53:33 -216.229967 0.079118 BFGS: 4913 16:53:34 -216.230608 0.076137 BFGS: 4914 16:53:34 -216.229173 0.152196 BFGS: 4915 16:53:35 -216.231051 0.074711 BFGS: 4916 16:53:35 -216.226279 0.115599 BFGS: 4917 16:53:36 -216.231145 0.074317 BFGS: 4918 16:53:36 -216.231200 0.074186 BFGS: 4919 16:53:37 -216.226439 0.226234 BFGS: 4920 16:53:37 -216.230595 0.132065 BFGS: 4921 16:53:37 -216.230265 0.077519 BFGS: 4922 16:53:38 -216.230834 0.075328 BFGS: 4923 16:53:38 -216.228733 0.152207 BFGS: 4924 16:53:38 -216.230586 0.071278 BFGS: 4925 16:53:39 -216.226610 0.115071 BFGS: 4926 16:53:39 -216.226867 0.115624 BFGS: 4927 16:53:40 -216.229952 0.079276 BFGS: 4928 16:53:40 -216.230599 0.076180 BFGS: 4929 16:53:41 -216.229181 0.152177 BFGS: 4930 16:53:41 -216.231045 0.074729 BFGS: 4931 16:53:42 -216.229723 0.071225 BFGS: 4932 16:53:42 -216.226208 0.224182 BFGS: 4933 16:53:43 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0.151910 BFGS: 5031 16:54:30 -216.231048 0.074652 BFGS: 5032 16:54:30 -216.227189 0.115539 BFGS: 5033 16:54:31 -216.231144 0.074251 BFGS: 5034 16:54:31 -216.231199 0.074126 BFGS: 5035 16:54:31 -216.226326 0.227510 BFGS: 5036 16:54:32 -216.230578 0.131207 BFGS: 5037 16:54:33 -216.230216 0.077576 BFGS: 5038 16:54:33 -216.230817 0.075335 BFGS: 5039 16:54:34 -216.228665 0.151929 BFGS: 5040 16:54:35 -216.230583 0.071305 BFGS: 5041 16:54:35 -216.226601 0.114985 BFGS: 5042 16:54:36 -216.227170 0.115572 BFGS: 5043 16:54:37 -216.229882 0.079730 BFGS: 5044 16:54:37 -216.230599 0.076220 BFGS: 5045 16:54:38 -216.229079 0.151940 BFGS: 5046 16:54:38 -216.231060 0.074631 BFGS: 5047 16:54:38 -216.227170 0.115462 BFGS: 5048 16:54:39 -216.231155 0.074219 BFGS: 5049 16:54:39 -216.231210 0.074079 BFGS: 5050 16:54:40 -216.226290 0.226961 BFGS: 5051 16:54:40 -216.230559 0.131076 BFGS: 5052 16:54:40 -216.230223 0.077854 BFGS: 5053 16:54:41 -216.230825 0.075370 BFGS: 5054 16:54:41 -216.227149 0.225154 BFGS: 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0.152662 BFGS: 8608 17:20:42 -216.229740 0.071406 BFGS: 8609 17:20:43 -216.226332 0.114886 BFGS: 8610 17:20:43 -216.226724 0.115519 BFGS: 8611 17:20:43 -216.228498 0.074551 BFGS: 8612 17:20:44 -216.230366 0.074406 BFGS: 8613 17:20:44 -216.230011 0.152988 BFGS: 8614 17:20:44 -216.231028 0.074231 BFGS: 8615 17:20:45 -216.226769 0.115630 BFGS: 8616 17:20:45 -216.230245 0.074110 BFGS: 8617 17:20:46 -216.229682 0.071465 BFGS: 8618 17:20:46 -216.226886 0.224924 BFGS: 8619 17:20:46 -216.230213 0.134081 BFGS: 8620 17:20:47 -216.229599 0.074512 BFGS: 8621 17:20:47 -216.230725 0.074259 BFGS: 8622 17:20:47 -216.227867 0.225332 BFGS: 8623 17:20:48 -216.226273 0.115842 BFGS: 8624 17:20:48 -216.228385 0.075845 BFGS: 8625 17:20:49 -216.230303 0.074209 BFGS: 8626 17:20:49 -216.230126 0.153094 BFGS: 8627 17:20:50 -216.230975 0.074224 BFGS: 8628 17:20:50 -216.226858 0.115845 BFGS: 8629 17:20:50 -216.231110 0.074156 BFGS: 8630 17:20:51 -216.229633 0.071512 BFGS: 8631 17:20:51 -216.226937 0.224750 BFGS: 8632 17:20:52 -216.230294 0.134603 BFGS: 8633 17:20:53 -216.228910 0.072576 BFGS: 8634 17:20:53 -216.230684 0.074322 BFGS: 8635 17:20:54 -216.229449 0.152799 BFGS: 8636 17:20:54 -216.229726 0.071413 BFGS: 8637 17:20:55 -216.226345 0.114958 BFGS: 8638 17:20:55 -216.226741 0.115582 BFGS: 8639 17:20:56 -216.228488 0.074711 BFGS: 8640 17:20:56 -216.229714 0.072134 BFGS: 8641 17:20:56 -216.230034 0.153040 BFGS: 8642 17:20:57 -216.231020 0.074227 BFGS: 8643 17:20:57 -216.227429 0.115503 BFGS: 8644 17:20:57 -216.230237 0.074110 BFGS: 8645 17:20:58 -216.230318 0.074104 BFGS: 8646 17:20:58 -216.226901 0.224640 BFGS: 8647 17:20:58 -216.230224 0.133906 BFGS: 8648 17:20:59 -216.228946 0.072261 BFGS: 8649 17:20:59 -216.230718 0.074270 BFGS: 8650 17:21:00 -216.227877 0.225039 BFGS: 8651 17:21:00 -216.226281 0.115848 BFGS: 8652 17:21:01 -216.228376 0.075769 BFGS: 8653 17:21:01 -216.230297 0.074241 BFGS: 8654 17:21:01 -216.230136 0.153017 BFGS: 8655 17:21:02 -216.230970 0.074223 BFGS: 8656 17:21:02 -216.226253 0.115820 BFGS: 8657 17:21:02 -216.231112 0.074148 BFGS: 8658 17:21:02 -216.230280 0.074128 BFGS: 8659 17:21:03 -216.226990 0.224605 BFGS: 8660 17:21:03 -216.230287 0.134253 BFGS: 8661 17:21:04 -216.228909 0.072321 BFGS: 8662 17:21:04 -216.230686 0.074295 BFGS: 8663 17:21:04 -216.229440 0.152677 BFGS: 8664 17:21:05 -216.229729 0.071439 BFGS: 8665 17:21:05 -216.226341 0.114923 BFGS: 8666 17:21:06 -216.226737 0.115559 BFGS: 8667 17:21:06 -216.228488 0.074653 BFGS: 8668 17:21:07 -216.230358 0.074357 BFGS: 8669 17:21:07 -216.230026 0.153006 BFGS: 8670 17:21:07 -216.231022 0.074228 BFGS: 8671 17:21:08 -216.226780 0.115662 BFGS: 8672 17:21:08 -216.230239 0.074122 BFGS: 8673 17:21:08 -216.230320 0.074116 BFGS: 8674 17:21:09 -216.226897 0.224646 BFGS: 8675 17:21:09 -216.230220 0.133714 BFGS: 8676 17:21:09 -216.228948 0.072271 BFGS: 8677 17:21:10 -216.230720 0.074273 BFGS: 8678 17:21:10 -216.227875 0.225026 BFGS: 8679 17:21:11 -216.226279 0.115844 BFGS: 8680 17:21:11 -216.228379 0.075743 BFGS: 8681 17:21:11 -216.230299 0.074239 BFGS: 8682 17:21:11 -216.230134 0.153015 BFGS: 8683 17:21:12 -216.230972 0.074225 BFGS: 8684 17:21:13 -216.226863 0.115816 BFGS: 8685 17:21:13 -216.231107 0.074143 BFGS: 8686 17:21:14 -216.230274 0.074127 BFGS: 8687 17:21:15 -216.227003 0.224594 BFGS: 8688 17:21:15 -216.226172 0.114644 BFGS: 8689 17:21:16 -216.228903 0.072273 BFGS: 8690 17:21:16 -216.230701 0.074289 BFGS: 8691 17:21:17 -216.229410 0.152663 BFGS: 8692 17:21:17 -216.229741 0.071409 BFGS: 8693 17:21:17 -216.226332 0.114888 BFGS: 8694 17:21:18 -216.226724 0.115514 BFGS: 8695 17:21:18 -216.228498 0.074583 BFGS: 8696 17:21:18 -216.230366 0.074351 BFGS: 8697 17:21:18 -216.230011 0.152999 BFGS: 8698 17:21:19 -216.231029 0.074229 BFGS: 8699 17:21:19 -216.226769 0.115633 BFGS: 8700 17:21:19 -216.230246 0.074125 BFGS: 8701 17:21:20 -216.230327 0.074118 BFGS: 8702 17:21:20 -216.226885 0.224618 BFGS: 8703 17:21:20 -216.230210 0.133716 BFGS: 8704 17:21:20 -216.229599 0.074496 BFGS: 8705 17:21:21 -216.230726 0.074280 BFGS: 8706 17:21:21 -216.229356 0.152723 BFGS: 8707 17:21:21 -216.226267 0.115828 BFGS: 8708 17:21:22 -216.228390 0.075580 BFGS: 8709 17:21:22 -216.230308 0.074276 BFGS: 8710 17:21:23 -216.230123 0.153032 BFGS: 8711 17:21:23 -216.230979 0.074231 BFGS: 8712 17:21:24 -216.226853 0.115808 BFGS: 8713 17:21:24 -216.231114 0.074149 BFGS: 8714 17:21:25 -216.230280 0.074132 BFGS: 8715 17:21:25 -216.226929 0.224563 BFGS: 8716 17:21:26 -216.230286 0.133904 BFGS: 8717 17:21:26 -216.229556 0.074595 BFGS: 8718 17:21:26 -216.230688 0.074301 BFGS: 8719 17:21:26 -216.229442 0.152743 BFGS: 8720 17:21:27 -216.229730 0.071449 BFGS: 8721 17:21:27 -216.226340 0.114919 BFGS: 8722 17:21:28 -216.226736 0.115558 BFGS: 8723 17:21:28 -216.228491 0.074602 BFGS: 8724 17:21:29 -216.230360 0.074356 BFGS: 8725 17:21:29 -216.230027 0.153011 BFGS: 8726 17:21:29 -216.231023 0.074235 BFGS: 8727 17:21:30 -216.226779 0.115653 BFGS: 8728 17:21:31 -216.230240 0.074130 BFGS: 8729 17:21:31 -216.229678 0.071494 BFGS: 8730 17:21:31 -216.226839 0.224818 BFGS: 8731 17:21:32 -216.230220 0.134072 BFGS: 8732 17:21:32 -216.229598 0.074569 BFGS: 8733 17:21:32 -216.230724 0.074273 BFGS: 8734 17:21:33 -216.229370 0.152856 BFGS: 8735 17:21:33 -216.226273 0.115851 BFGS: 8736 17:21:34 -216.228390 0.075691 BFGS: 8737 17:21:34 -216.230306 0.074250 BFGS: 8738 17:21:34 -216.230134 0.153106 BFGS: 8739 17:21:34 -216.230976 0.074230 BFGS: 8740 17:21:35 -216.226859 0.115843 BFGS: 8741 17:21:35 -216.231111 0.074157 BFGS: 8742 17:21:36 -216.230277 0.074138 BFGS: 8743 17:21:36 -216.227002 0.224581 BFGS: 8744 17:21:36 -216.230292 0.134120 BFGS: 8745 17:21:37 -216.228908 0.072354 BFGS: 8746 17:21:37 -216.230684 0.074313 BFGS: 8747 17:21:38 -216.229449 0.152692 BFGS: 8748 17:21:38 -216.229727 0.071453 BFGS: 8749 17:21:38 -216.226344 0.114932 BFGS: 8750 17:21:39 -216.226741 0.115572 BFGS: 8751 17:21:39 -216.228488 0.074643 BFGS: 8752 17:21:40 -216.230358 0.074367 BFGS: 8753 17:21:40 -216.230034 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-216.230703 0.074285 BFGS: 8803 17:22:01 -216.229408 0.152644 BFGS: 8804 17:22:01 -216.230387 0.074225 BFGS: 8805 17:22:02 -216.226338 0.114890 BFGS: 8806 17:22:02 -216.226727 0.115511 BFGS: 8807 17:22:03 -216.228496 0.074631 BFGS: 8808 17:22:03 -216.230365 0.074322 BFGS: 8809 17:22:03 -216.230017 0.152990 BFGS: 8810 17:22:04 -216.231028 0.074233 BFGS: 8811 17:22:04 -216.226771 0.115634 BFGS: 8812 17:22:04 -216.230245 0.074139 BFGS: 8813 17:22:05 -216.230326 0.074134 BFGS: 8814 17:22:05 -216.226891 0.224637 BFGS: 8815 17:22:06 -216.230211 0.133828 BFGS: 8816 17:22:06 -216.228956 0.072276 BFGS: 8817 17:22:07 -216.230726 0.074271 BFGS: 8818 17:22:07 -216.227870 0.224997 BFGS: 8819 17:22:08 -216.226272 0.115825 BFGS: 8820 17:22:08 -216.228386 0.075717 BFGS: 8821 17:22:08 -216.230304 0.074216 BFGS: 8822 17:22:09 -216.230128 0.153009 BFGS: 8823 17:22:09 -216.230977 0.074229 BFGS: 8824 17:22:09 -216.226857 0.115795 BFGS: 8825 17:22:10 -216.231112 0.074155 BFGS: 8826 17:22:10 -216.230279 0.074141 BFGS: 8827 17:22:10 -216.226999 0.224593 BFGS: 8828 17:22:10 -216.230290 0.134350 BFGS: 8829 17:22:11 -216.228908 0.072310 BFGS: 8830 17:22:11 -216.230684 0.074280 BFGS: 8831 17:22:11 -216.229446 0.152675 BFGS: 8832 17:22:12 -216.229728 0.071453 BFGS: 8833 17:22:12 -216.226342 0.114917 BFGS: 8834 17:22:13 -216.226739 0.115554 BFGS: 8835 17:22:13 -216.228489 0.074657 BFGS: 8836 17:22:13 -216.230358 0.074318 BFGS: 8837 17:22:14 -216.230031 0.152996 BFGS: 8838 17:22:14 -216.231022 0.074234 BFGS: 8839 17:22:15 -216.226781 0.115652 BFGS: 8840 17:22:15 -216.230240 0.074139 BFGS: 8841 17:22:16 -216.230321 0.074133 BFGS: 8842 17:22:16 -216.226904 0.224604 BFGS: 8843 17:22:17 -216.230220 0.133844 BFGS: 8844 17:22:17 -216.229594 0.074467 BFGS: 8845 17:22:17 -216.230721 0.074279 BFGS: 8846 17:22:18 -216.227880 0.224989 BFGS: 8847 17:22:18 -216.226279 0.115836 BFGS: 8848 17:22:19 -216.228382 0.075733 BFGS: 8849 17:22:19 -216.230300 0.074217 BFGS: 8850 17:22:19 -216.230136 0.153003 BFGS: 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0.074357 BFGS: 9849 17:27:43 -216.229745 0.072156 BFGS: 9850 17:27:44 -216.230043 0.152887 BFGS: 9851 17:27:44 -216.231044 0.074232 BFGS: 9852 17:27:44 -216.226762 0.115535 BFGS: 9853 17:27:44 -216.230259 0.074173 BFGS: 9854 17:27:45 -216.230338 0.074175 BFGS: 9855 17:27:45 -216.226902 0.224544 BFGS: 9856 17:27:45 -216.230213 0.134704 BFGS: 9857 17:27:45 -216.228994 0.072244 BFGS: 9858 17:27:46 -216.230743 0.074230 BFGS: 9859 17:27:46 -216.227906 0.224726 BFGS: 9860 17:27:46 -216.226908 0.115538 BFGS: 9861 17:27:46 -216.228310 0.075480 BFGS: 9862 17:27:47 -216.229684 0.072121 BFGS: 9863 17:27:47 -216.230138 0.152920 BFGS: 9864 17:27:47 -216.230995 0.074221 BFGS: 9865 17:27:47 -216.227485 0.115484 BFGS: 9866 17:27:48 -216.230213 0.074192 BFGS: 9867 17:27:48 -216.230295 0.074191 BFGS: 9868 17:27:48 -216.226995 0.224522 BFGS: 9869 17:27:49 -216.230284 0.134636 BFGS: 9870 17:27:49 -216.228949 0.072286 BFGS: 9871 17:27:49 -216.230705 0.074245 BFGS: 9872 17:27:50 -216.229470 0.152551 BFGS: 9873 17:27:50 -216.230387 0.074279 BFGS: 9874 17:27:50 -216.226338 0.114803 BFGS: 9875 17:27:51 -216.226730 0.115436 BFGS: 9876 17:27:51 -216.228555 0.074206 BFGS: 9877 17:27:51 -216.230395 0.074174 BFGS: 9878 17:27:51 -216.230043 0.152848 BFGS: 9879 17:27:51 -216.231047 0.074235 BFGS: 9880 17:27:52 -216.226758 0.115506 BFGS: 9881 17:27:52 -216.230261 0.074184 BFGS: 9882 17:27:52 -216.230341 0.074187 BFGS: 9883 17:27:53 -216.226903 0.224523 BFGS: 9884 17:27:53 -216.230211 0.134361 BFGS: 9885 17:27:53 -216.228999 0.072230 BFGS: 9886 17:27:53 -216.230746 0.074232 BFGS: 9887 17:27:54 -216.227907 0.224739 BFGS: 9888 17:27:54 -216.226261 0.115699 BFGS: 9889 17:27:55 -216.228316 0.075434 BFGS: 9890 17:27:55 -216.230330 0.074066 BFGS: 9891 17:27:55 -216.230140 0.152923 BFGS: 9892 17:27:55 -216.230996 0.074227 BFGS: 9893 17:27:56 -216.226840 0.115652 BFGS: 9894 17:27:56 -216.230214 0.074198 BFGS: 9895 17:27:56 -216.230296 0.074197 BFGS: 9896 17:27:56 -216.226996 0.224524 BFGS: 9897 17:27:57 -216.226159 0.114527 BFGS: 9898 17:27:57 -216.228951 0.072249 BFGS: 9899 17:27:57 -216.230730 0.074255 BFGS: 9900 17:27:58 -216.229427 0.152540 BFGS: 9901 17:27:58 -216.226279 0.115712 BFGS: 9902 17:27:58 -216.228323 0.075209 BFGS: 9903 17:27:59 -216.230328 0.074108 BFGS: 9904 17:27:59 -216.230168 0.152865 BFGS: 9905 17:27:59 -216.230991 0.074223 BFGS: 9906 17:27:59 -216.226854 0.115668 BFGS: 9907 17:28:00 -216.230208 0.074178 BFGS: 9908 17:28:00 -216.230289 0.074180 BFGS: 9909 17:28:00 -216.227024 0.224517 BFGS: 9910 17:28:01 -216.226173 0.114544 BFGS: 9911 17:28:01 -216.228950 0.072207 BFGS: 9912 17:28:01 -216.230726 0.074225 BFGS: 9913 17:28:01 -216.229448 0.152550 BFGS: 9914 17:28:02 -216.226289 0.115727 BFGS: 9915 17:28:02 -216.228323 0.075236 BFGS: 9916 17:28:02 -216.230325 0.074061 BFGS: 9917 17:28:03 -216.230185 0.152881 BFGS: 9918 17:28:03 -216.230986 0.074216 BFGS: 9919 17:28:03 -216.226864 0.115700 BFGS: 9920 17:28:03 -216.230203 0.074188 BFGS: 9921 17:28:04 -216.230284 0.074189 BFGS: 9922 17:28:04 -216.227042 0.224501 BFGS: 9923 17:28:04 -216.226183 0.114558 BFGS: 9924 17:28:04 -216.228948 0.072209 BFGS: 9925 17:28:05 -216.230723 0.074235 BFGS: 9926 17:28:05 -216.229462 0.152538 BFGS: 9927 17:28:05 -216.226296 0.115743 BFGS: 9928 17:28:06 -216.228322 0.075197 BFGS: 9929 17:28:06 -216.230323 0.074077 BFGS: 9930 17:28:06 -216.230197 0.152857 BFGS: 9931 17:28:07 -216.230982 0.074216 BFGS: 9932 17:28:07 -216.226871 0.115701 BFGS: 9933 17:28:07 -216.230199 0.074181 BFGS: 9934 17:28:08 -216.230281 0.074184 BFGS: 9935 17:28:08 -216.227059 0.224478 BFGS: 9936 17:28:08 -216.226191 0.114559 BFGS: 9937 17:28:08 -216.229591 0.074284 BFGS: 9938 17:28:09 -216.230720 0.074229 BFGS: 9939 17:28:09 -216.229473 0.152537 BFGS: 9940 17:28:09 -216.226301 0.115748 BFGS: 9941 17:28:10 -216.228323 0.075185 BFGS: 9942 17:28:10 -216.230322 0.074057 BFGS: 9943 17:28:10 -216.230207 0.152853 BFGS: 9944 17:28:10 -216.230980 0.074212 BFGS: 9945 17:28:11 -216.226264 0.115709 BFGS: 9946 17:28:11 -216.230203 0.074193 BFGS: 9947 17:28:11 -216.230285 0.074191 BFGS: 9948 17:28:11 -216.227061 0.224445 BFGS: 9949 17:28:12 -216.230310 0.134772 BFGS: 9950 17:28:12 -216.229601 0.074276 BFGS: 9951 17:28:12 -216.230702 0.074232 BFGS: 9952 17:28:12 -216.229517 0.152539 BFGS: 9953 17:28:12 -216.229735 0.071427 BFGS: 9954 17:28:13 -216.226353 0.114826 BFGS: 9955 17:28:13 -216.226743 0.115463 BFGS: 9956 17:28:13 -216.228570 0.074010 BFGS: 9957 17:28:14 -216.230398 0.074143 BFGS: 9958 17:28:14 -216.230078 0.152811 BFGS: 9959 17:28:14 -216.231043 0.074229 BFGS: 9960 17:28:15 -216.226773 0.115523 BFGS: 9961 17:28:15 -216.230256 0.074186 BFGS: 9962 17:28:15 -216.229691 0.071489 BFGS: 9963 17:28:15 -216.226958 0.224564 BFGS: 9964 17:28:16 -216.230231 0.134965 BFGS: 9965 17:28:16 -216.229651 0.074244 BFGS: 9966 17:28:17 -216.230745 0.074217 BFGS: 9967 17:28:17 -216.227943 0.224804 BFGS: 9968 17:28:17 -216.226273 0.115717 BFGS: 9969 17:28:18 -216.228329 0.075378 BFGS: 9970 17:28:18 -216.230333 0.074023 BFGS: 9971 17:28:18 -216.230169 0.152947 BFGS: 9972 17:28:18 -216.230992 0.074215 BFGS: 9973 17:28:18 -216.226853 0.115685 BFGS: 9974 17:28:19 -216.230209 0.074201 BFGS: 9975 17:28:19 -216.229647 0.071525 BFGS: 9976 17:28:20 -216.227041 0.224584 BFGS: 9977 17:28:20 -216.230300 0.135563 BFGS: 9978 17:28:20 -216.228957 0.072627 BFGS: 9979 17:28:20 -216.230704 0.074243 BFGS: 9980 17:28:21 -216.229503 0.152606 BFGS: 9981 17:28:21 -216.229738 0.071388 BFGS: 9982 17:28:21 -216.226348 0.114848 BFGS: 9983 17:28:21 -216.226738 0.115469 BFGS: 9984 17:28:22 -216.228569 0.074131 BFGS: 9985 17:28:22 -216.230399 0.074165 BFGS: 9986 17:28:22 -216.230067 0.152849 BFGS: 9987 17:28:22 -216.231045 0.074228 BFGS: 9988 17:28:22 -216.226768 0.115519 BFGS: 9989 17:28:23 -216.230259 0.074174 BFGS: 9990 17:28:23 -216.229694 0.071464 BFGS: 9991 17:28:23 -216.226949 0.224619 BFGS: 9992 17:28:24 -216.230226 0.135345 BFGS: 9993 17:28:24 -216.229009 0.072539 BFGS: 9994 17:28:24 -216.230747 0.074207 BFGS: 9995 17:28:24 -216.227939 0.224800 BFGS: 9996 17:28:25 -216.226270 0.115709 BFGS: 9997 17:28:25 -216.228330 0.075415 BFGS: 9998 17:28:25 -216.229691 0.072154 BFGS: 9999 17:28:26 -216.230162 0.152955 BFGS: 10000 17:28:26 -216.230995 0.074206 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.06918862495786117 eV/Angstrom Maximum stress component: 0.0005194187082962406 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'H', 'H', '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', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.5742423 0.70577415 0.08163644] [0.4257577 0.29422585 0.91836356] [0.08657951 0.77060937 0.52666472] [0.91342049 0.22939063 0.47333528] [0.50149411 0.87967451 0.92196642] [0.49850589 0.12032549 0.07803358] [0.42613023 0.4817124 0.40216227] [0.57386977 0.5182876 0.59783773] [0.83652991 0.08882945 0.08818034] [0.16347009 0.91117055 0.91181966] [0.14716495 0.63865491 0.97143846] [0.85283505 0.36134509 0.02856154] [0.81964973 0.81024221 0.24374049] [0.18035027 0.18975779 0.75625951] [0.18998161 0.68116863 0.16841511] [0.81001839 0.31883137 0.83158489] [0.62085979 0.39008867 0.33456593] [0.37914021 0.60991133 0.66543407] [0.38352519 0.42741227 0.16806294] [0.61647481 0.57258773 0.83193706] [0.84582936 0.03163765 0.86775109] [0.15417064 0.96836235 0.13224891] [0.94274231 0.80424743 0.46726742] [0.05725769 0.19575257 0.53273258] [0.76140691 0.01140015 0.0239268 ] [0.23859309 0.98859985 0.9760732 ] [0.26941829 0.76014558 0.39572864] [0.73058171 0.23985442 0.60427136] [0.21510024 0.63385271 0.07156468] [0.78489976 0.36614729 0.92843532] [0.08468087 0.74621801 0.70305745] [0.91531913 0.25378199 0.29694255] [0.56518385 0.48811892 0.32289755] [0.43481615 0.51188108 0.67710245] [0.54460989 0.52575474 0.14975881] [0.45539011 0.47424526 0.85024119] [0.70567242 0.83022675 0.12477195] [0.29432758 0.16977325 0.87522805] [0.4614734 0.73820422 0.97351275] [0.5385266 0.26179578 0.02648725] [0.28771747 0.61533254 0.43837504] [0.71228253 0.38466746 0.56162496] [0.95723231 0.79754735 0.27199168] [0.04276769 0.20245265 0.72800832] [0.79715906 0.82546418 0.5491 ] [0.20284094 0.17453582 0.4509 ] [0.94650484 0.77766174 0.79815769] [0.05349516 0.22233826 0.20184231] [0.2106805 0.68704965 0.76094674] [0.7893195 0.31295035 0.23905326] [0.38550643 0.89384781 0.25094409] [0.61449357 0.10615219 0.74905591]] cellpar = Cell([[7.057198565690798, -0.31851991126281165, 0.7233834661967545], [-3.06114710346215, 8.068613870963041, -0.11680403596157204], [1.2486234014112783, 2.839423840792936, 8.030507987686377]]) forces = [[ 3.83385083e-04 9.94905590e-03 1.40139115e-02] [-3.83385083e-04 -9.94905590e-03 -1.40139115e-02] [ 1.94444166e-03 3.55811136e-04 -6.26118045e-04] [-1.94444166e-03 -3.55811136e-04 6.26118045e-04] [-4.26513278e-04 2.80317855e-04 -1.00028387e-03] [ 4.26513278e-04 -2.80317855e-04 1.00028387e-03] [ 1.21146588e-03 -7.53213399e-04 7.41380259e-05] [-1.21146588e-03 7.53213399e-04 -7.41380259e-05] [-1.24776148e-04 -3.51737012e-05 9.44226279e-04] [ 1.24776148e-04 3.51737012e-05 -9.44226279e-04] [-1.78990219e-04 -1.74847188e-04 2.23197778e-04] [ 1.78990219e-04 1.74847188e-04 -2.23197778e-04] [-3.48005682e-03 5.66465298e-05 -3.17120855e-03] [ 3.48005682e-03 -5.66465298e-05 3.17120855e-03] [ 5.52278080e-03 1.32745274e-02 5.27474503e-03] [-5.52278080e-03 -1.32745274e-02 -5.27474503e-03] [-2.35331495e-02 -1.86772491e-02 -5.86502142e-02] [ 2.35331495e-02 1.86772491e-02 5.86502142e-02] [-3.44294817e-02 -3.19987313e-02 1.46770996e-03] [ 3.44294817e-02 3.19987313e-02 -1.46770996e-03] [ 1.99703167e-04 -1.06173567e-03 -9.99578158e-04] [-1.99703167e-04 1.06173567e-03 9.99578158e-04] [ 1.24081861e-03 -4.49462368e-04 -2.66554313e-03] [-1.24081861e-03 4.49462368e-04 2.66554313e-03] [ 2.02639707e-03 -1.41746871e-03 4.71899359e-03] [-2.02639707e-03 1.41746871e-03 -4.71899359e-03] [ 1.05510916e-03 -6.01604728e-04 -1.27227453e-03] [-1.05510916e-03 6.01604728e-04 1.27227453e-03] [-3.59800624e-03 -9.74518762e-04 -8.36428877e-04] [ 3.59800624e-03 9.74518762e-04 8.36428877e-04] [ 5.16058674e-04 6.43941946e-04 2.25166246e-03] [-5.16058674e-04 -6.43941946e-04 -2.25166246e-03] [ 7.70520672e-03 2.41686375e-03 6.35407977e-04] [-7.70520672e-03 -2.41686375e-03 -6.35407977e-04] [ 9.44464074e-03 -1.97744076e-02 1.06631375e-02] [-9.44464074e-03 1.97744076e-02 -1.06631375e-02] [ 6.91886250e-02 -7.94491823e-03 -1.77130456e-02] [-6.91886250e-02 7.94491823e-03 1.77130456e-02] [-1.92258623e-02 6.91365527e-04 -1.65771255e-02] [ 1.92258623e-02 -6.91365527e-04 1.65771255e-02] [-2.32241727e-02 -1.57307361e-02 -6.79978552e-02] [ 2.32241727e-02 1.57307361e-02 6.79978552e-02] [-1.17155562e-03 -1.39659982e-04 1.32729267e-04] [ 1.17155562e-03 1.39659982e-04 -1.32729267e-04] [ 2.01152757e-03 7.31908860e-03 -1.34317596e-03] [-2.01152757e-03 -7.31908860e-03 1.34317596e-03] [-3.17396150e-02 -2.81949361e-02 6.08695094e-05] [ 3.17396150e-02 2.81949361e-02 -6.08695094e-05] [ 6.49032660e-03 -4.62272821e-03 -2.86895417e-03] [-6.49032660e-03 4.62272821e-03 2.86895417e-03] [-6.66569046e-02 1.18717781e-02 1.67399393e-02] [ 6.66569046e-02 -1.18717781e-02 -1.67399393e-02]] stress = [-0.00051942 -0.00010675 -0.00049608 -0.00010326 -0.00013717 0.00039525] energy per atom = -4.094067719811305 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0