element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB6C2D2_oI88_72_j_2j2k_fj_2j Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6131', '1.0381875', '0.81640678', '0.19388716', '0.45137624', '0.22350843', '0.59177723', '0.065862529', '0.16682205', '0.27307975', '0.58039476', '0.16725305', '0.44299451', '0.35179276', '0.34416719', '0.14453017', '0.36676159', '0.44247675', '0.16613623', '0.24391308', '0.43722858', '0.32397426'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'N', 'N', 'O', 'O'] representative atom coordinates = [[0.45137624 0.22350843 0. ] [0.59177723 0.06586253 0. ] [0.16682205 0.27307975 0. ] [0.86676159 0.94247675 0.66613623] [0.74391308 0.93722858 0.82397426] [0.19388716 0. 0.25 ] [0.58039476 0.16725305 0. ] [0.44299451 0.35179276 0. ] [0.34416719 0.14453017 0. ]] spacegroup = 72 cell = [[9.6131, 0, 0], [0, 9.9802, 0], [0, 0, 7.8482]] ========================================= Step Time Energy fmax BFGS: 0 19:53:40 -345.146066 14.284264 BFGS: 1 19:53:41 -350.687531 6.341407 BFGS: 2 19:53:41 -348.698160 11.016888 BFGS: 3 19:53:42 -352.818681 4.337009 BFGS: 4 19:53:42 -354.999486 7.704028 BFGS: 5 19:53:42 -357.876976 3.198661 BFGS: 6 19:53:42 -360.604851 5.976590 BFGS: 7 19:53:43 -362.527523 8.791507 BFGS: 8 19:53:43 -363.967895 3.475942 BFGS: 9 19:53:44 -365.575650 2.406532 BFGS: 10 19:53:44 -366.205421 2.606702 BFGS: 11 19:53:45 -366.516864 5.490528 BFGS: 12 19:53:45 -367.233408 3.202780 BFGS: 13 19:53:47 -367.740745 3.499560 BFGS: 14 19:53:47 -368.488193 3.379038 BFGS: 15 19:53:48 -368.912463 2.789766 BFGS: 16 19:53:48 -369.281622 1.106800 BFGS: 17 19:53:49 -369.450817 0.936910 BFGS: 18 19:53:49 -369.750266 0.886546 BFGS: 19 19:53:50 -370.100773 0.979624 BFGS: 20 19:53:50 -370.394882 1.856822 BFGS: 21 19:53:50 -370.620871 3.745676 BFGS: 22 19:53:51 -370.813574 0.561574 BFGS: 23 19:53:51 -370.995858 1.897946 BFGS: 24 19:53:51 -371.181909 1.517766 BFGS: 25 19:53:52 -371.346303 0.915151 BFGS: 26 19:53:52 -371.477980 1.121348 BFGS: 27 19:53:53 -371.566544 0.719419 BFGS: 28 19:53:53 -371.663985 0.745599 BFGS: 29 19:53:53 -371.732071 1.117457 BFGS: 30 19:53:54 -371.784958 0.801272 BFGS: 31 19:53:54 -371.828311 0.511563 BFGS: 32 19:53:55 -371.867092 0.565970 BFGS: 33 19:53:55 -371.903469 0.610867 BFGS: 34 19:53:56 -371.938291 0.650697 BFGS: 35 19:53:56 -371.972000 0.727524 BFGS: 36 19:53:57 -372.006160 0.881008 BFGS: 37 19:53:57 -372.040683 0.991384 BFGS: 38 19:53:58 -372.075630 1.068984 BFGS: 39 19:53:59 -372.110849 1.119661 BFGS: 40 19:54:00 -372.146315 1.149324 BFGS: 41 19:54:01 -372.181762 1.161725 BFGS: 42 19:54:01 -372.217161 1.160611 BFGS: 43 19:54:02 -372.252369 1.148202 BFGS: 44 19:54:02 -372.287357 1.127081 BFGS: 45 19:54:03 -372.322024 1.098672 BFGS: 46 19:54:03 -372.356378 1.064886 BFGS: 47 19:54:04 -372.390450 1.026650 BFGS: 48 19:54:04 -372.424071 0.985475 BFGS: 49 19:54:05 -372.458471 0.941902 BFGS: 50 19:54:06 -372.491350 0.896260 BFGS: 51 19:54:06 -372.524422 0.855611 BFGS: 52 19:54:06 -372.556571 0.808308 BFGS: 53 19:54:07 -372.590039 0.764164 BFGS: 54 19:54:07 -372.622138 0.714087 BFGS: 55 19:54:08 -372.653329 0.688489 BFGS: 56 19:54:08 -372.683986 0.682307 BFGS: 57 19:54:09 -372.714738 0.673533 BFGS: 58 19:54:09 -372.744881 0.667734 BFGS: 59 19:54:10 -372.775240 0.658624 BFGS: 60 19:54:10 -372.804938 0.653104 BFGS: 61 19:54:11 -372.844020 0.644500 BFGS: 62 19:54:12 -372.875575 0.639269 BFGS: 63 19:54:12 -372.905263 0.630608 BFGS: 64 19:54:13 -372.934372 0.624852 BFGS: 65 19:54:13 -372.964937 0.616771 BFGS: 66 19:54:14 -372.993820 0.610526 BFGS: 67 19:54:14 -373.022757 0.602985 BFGS: 68 19:54:15 -373.051446 0.596562 BFGS: 69 19:54:16 -373.080127 0.589372 BFGS: 70 19:54:17 -373.108617 0.582899 BFGS: 71 19:54:17 -373.146963 0.575999 BFGS: 72 19:54:18 -373.173950 0.569952 BFGS: 73 19:54:18 -373.202312 0.563642 BFGS: 74 19:54:19 -373.231314 0.556793 BFGS: 75 19:54:20 -373.259293 0.550593 BFGS: 76 19:54:20 -373.287873 0.544081 BFGS: 77 19:54:21 -373.315655 0.537905 BFGS: 78 19:54:22 -373.343380 0.531443 BFGS: 79 19:54:22 -373.371017 0.526125 BFGS: 80 19:54:22 -373.397987 0.519558 BFGS: 81 19:54:23 -373.424997 0.513549 BFGS: 82 19:54:24 -373.452440 0.507448 BFGS: 83 19:54:25 -373.480909 0.501726 BFGS: 84 19:54:25 -373.507793 0.495516 BFGS: 85 19:54:26 -373.534565 0.489650 BFGS: 86 19:54:26 -373.561270 0.483502 BFGS: 87 19:54:27 -373.587824 0.477563 BFGS: 88 19:54:27 -373.614263 0.471222 BFGS: 89 19:54:28 -373.639668 0.464790 BFGS: 90 19:54:28 -373.660064 0.455255 BFGS: 91 19:54:29 -373.685572 0.448326 BFGS: 92 19:54:29 -373.711175 0.442809 BFGS: 93 19:54:30 -373.736720 0.438346 BFGS: 94 19:54:30 -373.762340 0.433340 BFGS: 95 19:54:30 -373.787854 0.429035 BFGS: 96 19:54:31 -373.813392 0.424051 BFGS: 97 19:54:32 -373.838776 0.419742 BFGS: 98 19:54:32 -373.864145 0.414703 BFGS: 99 19:54:33 -373.889322 0.410362 BFGS: 100 19:54:34 -373.914552 0.405248 BFGS: 101 19:54:34 -373.939523 0.402272 BFGS: 102 19:54:34 -373.964551 0.396685 BFGS: 103 19:54:35 -373.996579 0.392961 BFGS: 104 19:54:35 -374.021320 0.387510 BFGS: 105 19:54:36 -374.045659 0.383876 BFGS: 106 19:54:36 -374.070022 0.378353 BFGS: 107 19:54:37 -374.094055 0.374292 BFGS: 108 19:54:37 -374.118047 0.369066 BFGS: 109 19:54:37 -374.141768 0.364753 BFGS: 110 19:54:38 -374.165476 0.359661 BFGS: 111 19:54:38 -374.188861 0.355177 BFGS: 112 19:54:39 -374.212121 0.350174 BFGS: 113 19:54:39 -374.235156 0.345588 BFGS: 114 19:54:40 -374.258044 0.340647 BFGS: 115 19:54:40 -374.280719 0.335995 BFGS: 116 19:54:41 -374.303232 0.331093 BFGS: 117 19:54:41 -374.325539 0.326399 BFGS: 118 19:54:41 -374.347675 0.321523 BFGS: 119 19:54:42 -374.369608 0.316801 BFGS: 120 19:54:42 -374.391364 0.314183 BFGS: 121 19:54:43 -374.412918 0.316976 BFGS: 122 19:54:43 -374.434291 0.319767 BFGS: 123 19:54:44 -374.455462 0.322246 BFGS: 124 19:54:44 -374.476449 0.324695 BFGS: 125 19:54:45 -374.497235 0.326855 BFGS: 126 19:54:45 -374.517853 0.328958 BFGS: 127 19:54:46 -374.538268 0.327316 BFGS: 128 19:54:46 -374.558618 0.329727 BFGS: 129 19:54:46 -374.578625 0.330881 BFGS: 130 19:54:47 -374.598496 0.333421 BFGS: 131 19:54:48 -374.618098 0.334446 BFGS: 132 19:54:48 -374.637556 0.336565 BFGS: 133 19:54:49 -374.658743 0.337460 BFGS: 134 19:54:49 -374.677993 0.339257 BFGS: 135 19:54:50 -374.696538 0.342352 BFGS: 136 19:54:51 -374.715299 0.343335 BFGS: 137 19:54:51 -374.733650 0.345245 BFGS: 138 19:54:52 -374.751813 0.345565 BFGS: 139 19:54:52 -374.775205 0.345145 BFGS: 140 19:54:53 -374.792949 0.344184 BFGS: 141 19:54:53 -374.810421 0.343768 BFGS: 142 19:54:54 -374.827787 0.344261 BFGS: 143 19:54:54 -374.844885 0.342169 BFGS: 144 19:54:55 -374.861859 0.342205 BFGS: 145 19:54:56 -374.886057 0.341277 BFGS: 146 19:54:56 -374.902593 0.340255 BFGS: 147 19:54:57 -374.918830 0.336978 BFGS: 148 19:54:57 -374.934955 0.337131 BFGS: 149 19:54:58 -374.950789 0.334275 BFGS: 150 19:54:59 -374.966494 0.334079 BFGS: 151 19:55:00 -374.981920 0.331116 BFGS: 152 19:55:00 -374.997198 0.330400 BFGS: 153 19:55:01 -375.010844 0.327304 BFGS: 154 19:55:01 -375.025977 0.330746 BFGS: 155 19:55:02 -375.040784 0.327603 BFGS: 156 19:55:02 -375.055805 0.325264 BFGS: 157 19:55:02 -375.070114 0.321656 BFGS: 158 19:55:03 -375.084204 0.319075 BFGS: 159 19:55:03 -375.098023 0.315420 BFGS: 160 19:55:04 -375.111641 0.312668 BFGS: 161 19:55:04 -375.125008 0.308887 BFGS: 162 19:55:04 -375.138165 0.305843 BFGS: 163 19:55:05 -375.151076 0.301849 BFGS: 164 19:55:05 -375.163771 0.298504 BFGS: 165 19:55:06 -375.176228 0.294294 BFGS: 166 19:55:06 -375.188472 0.290658 BFGS: 167 19:55:07 -375.200477 0.286164 BFGS: 168 19:55:07 -375.212267 0.282242 BFGS: 169 19:55:08 -375.223818 0.277467 BFGS: 170 19:55:08 -375.235142 0.273245 BFGS: 171 19:55:09 -375.246238 0.268202 BFGS: 172 19:55:09 -375.257117 0.263680 BFGS: 173 19:55:09 -375.267757 0.258320 BFGS: 174 19:55:10 -375.278179 0.253521 BFGS: 175 19:55:10 -375.293268 0.248482 BFGS: 176 19:55:11 -375.303992 0.239799 BFGS: 177 19:55:11 -375.314488 0.235556 BFGS: 178 19:55:12 -375.324583 0.224348 BFGS: 179 19:55:12 -375.331730 0.223484 BFGS: 180 19:55:12 -375.341262 0.222793 BFGS: 181 19:55:13 -375.353496 0.221302 BFGS: 182 19:55:13 -375.404887 0.221516 BFGS: 183 19:55:13 -375.413532 0.220360 BFGS: 184 19:55:14 -375.421920 0.219129 BFGS: 185 19:55:14 -375.429992 0.218316 BFGS: 186 19:55:14 -375.450356 0.217879 BFGS: 187 19:55:15 -375.458682 0.207242 BFGS: 188 19:55:15 -375.466031 0.199555 BFGS: 189 19:55:16 -375.476066 0.189382 BFGS: 190 19:55:16 -375.482486 0.182941 BFGS: 191 19:55:16 -375.488570 0.173792 BFGS: 192 19:55:17 -375.494201 0.168114 BFGS: 193 19:55:17 -375.499717 0.159724 BFGS: 194 19:55:18 -375.505240 0.155242 BFGS: 195 19:55:18 -375.509898 0.147788 BFGS: 196 19:55:18 -375.521928 0.149637 BFGS: 197 19:55:19 -375.530044 0.151718 BFGS: 198 19:55:19 -375.537248 0.161118 BFGS: 199 19:55:20 -375.543242 0.167139 BFGS: 200 19:55:20 -375.548805 0.173562 BFGS: 201 19:55:21 -375.548849 0.181719 BFGS: 202 19:55:21 -375.554527 0.197797 BFGS: 203 19:55:22 -375.558014 0.216061 BFGS: 204 19:55:22 -375.563749 0.234642 BFGS: 205 19:55:23 -375.569526 0.250740 BFGS: 206 19:55:23 -375.575413 0.265198 BFGS: 207 19:55:23 -375.581459 0.277621 BFGS: 208 19:55:24 -375.587711 0.288124 BFGS: 209 19:55:24 -375.595360 0.296588 BFGS: 210 19:55:25 -375.602264 0.305920 BFGS: 211 19:55:25 -375.609551 0.309238 BFGS: 212 19:55:25 -375.622379 0.313487 BFGS: 213 19:55:26 -375.629660 0.316415 BFGS: 214 19:55:26 -375.637323 0.317158 BFGS: 215 19:55:26 -375.645431 0.315452 BFGS: 216 19:55:27 -375.654024 0.311087 BFGS: 217 19:55:27 -375.663160 0.303775 BFGS: 218 19:55:28 -375.672441 0.293757 BFGS: 219 19:55:28 -375.681440 0.282134 BFGS: 220 19:55:29 -375.690232 0.272976 BFGS: 221 19:55:29 -375.698888 0.262334 BFGS: 222 19:55:30 -375.707243 0.249469 BFGS: 223 19:55:30 -375.715957 0.240108 BFGS: 224 19:55:30 -375.724535 0.225154 BFGS: 225 19:55:31 -375.736283 0.210278 BFGS: 226 19:55:31 -375.744359 0.194613 BFGS: 227 19:55:31 -375.752744 0.178617 BFGS: 228 19:55:32 -375.761170 0.162116 BFGS: 229 19:55:32 -375.769631 0.148525 BFGS: 230 19:55:32 -375.778126 0.155385 BFGS: 231 19:55:33 -375.788688 0.154796 BFGS: 232 19:55:33 -375.797325 0.160586 BFGS: 233 19:55:33 -376.100245 0.262995 BFGS: 234 19:55:34 -376.117000 0.282906 BFGS: 235 19:55:34 -376.128989 0.297670 BFGS: 236 19:55:35 -376.138688 0.312927 BFGS: 237 19:55:35 -376.148325 0.326130 BFGS: 238 19:55:35 -376.157903 0.338677 BFGS: 239 19:55:36 -376.167440 0.349776 BFGS: 240 19:55:36 -376.176947 0.359868 BFGS: 241 19:55:37 -376.183259 0.368681 BFGS: 242 19:55:37 -376.192775 0.374528 BFGS: 243 19:55:37 -376.202219 0.380944 BFGS: 244 19:55:38 -376.212764 0.386542 BFGS: 245 19:55:38 -376.361720 0.520782 BFGS: 246 19:55:39 -376.377396 0.462102 BFGS: 247 19:55:39 -376.390381 0.469196 BFGS: 248 19:55:39 -376.403222 0.467900 BFGS: 249 19:55:40 -376.416180 0.463235 BFGS: 250 19:55:40 -376.429309 0.454605 BFGS: 251 19:55:41 -376.442303 0.446436 BFGS: 252 19:55:41 -376.455935 0.434437 BFGS: 253 19:55:42 -376.469193 0.419972 BFGS: 254 19:55:42 -376.482399 0.405841 BFGS: 255 19:55:43 -376.495529 0.391315 BFGS: 256 19:55:43 -376.508542 0.376454 BFGS: 257 19:55:43 -376.521392 0.361356 BFGS: 258 19:55:44 -376.544400 0.346136 BFGS: 259 19:55:44 -376.552083 0.329761 BFGS: 260 19:55:45 -376.564673 0.316685 BFGS: 261 19:55:45 -376.576807 0.301455 BFGS: 262 19:55:46 -376.589654 0.286064 BFGS: 263 19:55:46 -376.600930 0.271820 BFGS: 264 19:55:47 -376.622622 0.257654 BFGS: 265 19:55:47 -376.632884 0.243972 BFGS: 266 19:55:48 -376.642711 0.231408 BFGS: 267 19:55:48 -376.655045 0.217986 BFGS: 268 19:55:49 -376.663929 0.219743 BFGS: 269 19:55:49 -376.672381 0.222659 BFGS: 270 19:55:49 -376.680406 0.225380 BFGS: 271 19:55:50 -376.688014 0.227909 BFGS: 272 19:55:50 -376.695223 0.230257 BFGS: 273 19:55:50 -376.702058 0.232429 BFGS: 274 19:55:51 -376.708547 0.234427 BFGS: 275 19:55:51 -376.718181 0.236263 BFGS: 276 19:55:52 -376.724071 0.238026 BFGS: 277 19:55:52 -376.729734 0.239547 BFGS: 278 19:55:53 -376.735246 0.240606 BFGS: 279 19:55:53 -376.740625 0.241668 BFGS: 280 19:55:53 -376.745908 0.242671 BFGS: 281 19:55:54 -376.751148 0.243588 BFGS: 282 19:55:54 -376.756398 0.244402 BFGS: 283 19:55:54 -376.761708 0.245103 BFGS: 284 19:55:55 -376.767115 0.245811 BFGS: 285 19:55:55 -376.772637 0.246329 BFGS: 286 19:55:56 -376.778327 0.246708 BFGS: 287 19:55:56 -376.784198 0.246961 BFGS: 288 19:55:56 -376.790265 0.247103 BFGS: 289 19:55:57 -376.796535 0.247158 BFGS: 290 19:55:57 -376.803010 0.247138 BFGS: 291 19:55:58 -376.794285 0.234394 BFGS: 292 19:55:58 -376.801385 0.237293 BFGS: 293 19:55:59 -376.808697 0.237765 BFGS: 294 19:55:59 -376.816181 0.237787 BFGS: 295 19:56:00 -376.828525 0.237510 BFGS: 296 19:56:00 -376.836164 0.237473 BFGS: 297 19:56:01 -376.849588 0.237201 BFGS: 298 19:56:01 -376.857270 0.237001 BFGS: 299 19:56:01 -376.865039 0.236901 BFGS: 300 19:56:02 -376.867476 0.235916 BFGS: 301 19:56:02 -376.888955 0.234495 BFGS: 302 19:56:02 -376.896666 0.234387 BFGS: 303 19:56:03 -376.904410 0.234364 BFGS: 304 19:56:03 -376.912122 0.234512 BFGS: 305 19:56:03 -376.919710 0.234678 BFGS: 306 19:56:04 -376.927312 0.234950 BFGS: 307 19:56:04 -376.934889 0.235238 BFGS: 308 19:56:04 -376.942411 0.235510 BFGS: 309 19:56:05 -376.957682 0.235714 BFGS: 310 19:56:05 -376.966447 0.235480 BFGS: 311 19:56:06 -376.975248 0.234396 BFGS: 312 19:56:06 -376.984030 0.232707 BFGS: 313 19:56:07 -376.992822 0.230459 BFGS: 314 19:56:07 -377.001721 0.227238 BFGS: 315 19:56:08 -377.010652 0.222610 BFGS: 316 19:56:08 -377.020198 0.216098 BFGS: 317 19:56:09 -377.030376 0.206942 BFGS: 318 19:56:09 -377.041608 0.209743 BFGS: 319 19:56:10 -377.009999 0.253363 BFGS: 320 19:56:10 -377.020586 0.267448 BFGS: 321 19:56:11 -377.028662 0.277302 BFGS: 322 19:56:11 -377.037112 0.286604 BFGS: 323 19:56:12 -377.046533 0.294198 BFGS: 324 19:56:12 -377.057447 0.300460 BFGS: 325 19:56:13 -377.070246 0.294899 BFGS: 326 19:56:13 -377.079144 0.304634 BFGS: 327 19:56:14 -377.084435 0.391571 BFGS: 328 19:56:14 -377.134644 0.422280 BFGS: 329 19:56:14 -377.143862 0.430723 BFGS: 330 19:56:15 -377.153756 0.424749 BFGS: 331 19:56:15 -377.164586 0.404923 BFGS: 332 19:56:16 -377.176029 0.382237 BFGS: 333 19:56:16 -377.189507 0.345891 BFGS: 334 19:56:17 -377.210072 0.304949 BFGS: 335 19:56:17 -377.230069 0.243969 BFGS: 336 19:56:18 -377.252006 0.193057 BFGS: 337 19:56:19 -377.268176 0.198165 BFGS: 338 19:56:19 -377.275716 0.171149 BFGS: 339 19:56:20 -377.288414 0.184588 BFGS: 340 19:56:20 -377.300829 0.164557 BFGS: 341 19:56:20 -377.327235 0.184222 BFGS: 342 19:56:21 -377.339467 0.194991 BFGS: 343 19:56:21 -377.350553 0.208448 BFGS: 344 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-377.598556 0.002820 BFGS: 4864 20:30:58 -377.552553 0.100972 BFGS: 4865 20:30:59 -377.598573 0.002016 BFGS: 4866 20:30:59 -377.552623 0.105709 BFGS: 4867 20:31:00 -377.607164 0.027854 BFGS: 4868 20:31:00 -377.598558 0.002424 BFGS: 4869 20:31:01 -377.598564 0.002186 BFGS: 4870 20:31:01 -377.552554 0.107084 BFGS: 4871 20:31:02 -377.607162 0.028360 BFGS: 4872 20:31:02 -377.558364 0.005289 BFGS: 4873 20:31:02 -377.558392 0.003384 BFGS: 4874 20:31:03 -377.607162 0.031532 BFGS: 4875 20:31:04 -377.558408 0.002601 BFGS: 4876 20:31:05 -377.598547 0.003704 BFGS: 4877 20:31:06 -377.598564 0.002468 BFGS: 4878 20:31:06 -377.552546 0.102035 BFGS: 4879 20:31:06 -377.607162 0.028063 BFGS: 4880 20:31:07 -377.558370 0.004336 BFGS: 4881 20:31:08 -377.558394 0.003296 BFGS: 4882 20:31:08 -377.552619 0.107608 BFGS: 4883 20:31:09 -377.558405 0.002752 BFGS: 4884 20:31:09 -377.598541 0.004233 BFGS: 4885 20:31:10 -377.598555 0.002727 BFGS: 4886 20:31:10 -377.552560 0.100941 BFGS: 4887 20:31:11 -377.598571 0.002012 BFGS: 4888 20:31:11 -377.552624 0.105857 BFGS: 4889 20:31:11 -377.598574 0.002046 BFGS: 4890 20:31:12 -377.607163 0.028081 BFGS: 4891 20:31:12 -377.598574 0.002038 BFGS: 4892 20:31:13 -377.598575 0.002035 BFGS: 4893 20:31:13 -377.552548 0.104809 BFGS: 4894 20:31:13 -377.552620 0.106337 BFGS: 4895 20:31:14 -377.558114 0.016569 BFGS: 4896 20:31:14 -377.558311 0.008977 BFGS: 4897 20:31:15 -377.552622 0.107874 BFGS: 4898 20:31:16 -377.558362 0.006009 BFGS: 4899 20:31:17 -377.558384 0.004484 BFGS: 4900 20:31:17 -377.607158 0.031071 BFGS: 4901 20:31:19 -377.558401 0.003147 BFGS: 4902 20:31:20 -377.558411 0.002395 BFGS: 4903 20:31:20 -377.552620 0.108758 BFGS: 4904 20:31:21 -377.598545 0.004383 BFGS: 4905 20:31:22 -377.598555 0.003550 BFGS: 4906 20:31:23 -377.552541 0.102907 BFGS: 4907 20:31:23 -377.607162 0.028664 BFGS: 4908 20:31:24 -377.558374 0.004692 BFGS: 4909 20:31:24 -377.558396 0.003410 BFGS: 4910 20:31:25 -377.552618 0.108098 BFGS: 4911 20:31:25 -377.558406 0.002730 BFGS: 4912 20:31:26 -377.598541 0.004348 BFGS: 4913 20:31:26 -377.598553 0.002653 BFGS: 4914 20:31:27 -377.552585 0.100515 BFGS: 4915 20:31:27 -377.598566 0.002147 BFGS: 4916 20:31:28 -377.607162 0.027249 BFGS: 4917 20:31:28 -377.598569 0.002041 BFGS: 4918 20:31:29 -377.598571 0.002017 BFGS: 4919 20:31:29 -377.552549 0.107427 BFGS: 4920 20:31:29 -377.552622 0.106516 BFGS: 4921 20:31:30 -377.558053 0.012834 BFGS: 4922 20:31:31 -377.558287 0.006967 BFGS: 4923 20:31:31 -377.607160 0.032161 BFGS: 4924 20:31:32 -377.558368 0.004164 BFGS: 4925 20:31:32 -377.558396 0.003026 BFGS: 4926 20:31:33 -377.607159 0.031009 BFGS: 4927 20:31:33 -377.558409 0.002433 BFGS: 4928 20:31:34 -377.598547 0.004170 BFGS: 4929 20:31:34 -377.598564 0.002259 BFGS: 4930 20:31:35 -377.552567 0.100214 BFGS: 4931 20:31:36 -377.607162 0.027335 BFGS: 4932 20:31:36 -377.558393 0.003081 BFGS: 4933 20:31:37 -377.558405 0.002642 BFGS: 4934 20:31:37 -377.552621 0.106531 BFGS: 4935 20:31:38 -377.598540 0.004134 BFGS: 4936 20:31:39 -377.598553 0.003260 BFGS: 4937 20:31:39 -377.552540 0.102018 BFGS: 4938 20:31:40 -377.598574 0.002098 BFGS: 4939 20:31:40 -377.552619 0.106148 BFGS: 4940 20:31:41 -377.607162 0.028330 BFGS: 4941 20:31:42 -377.598556 0.002495 BFGS: 4942 20:31:42 -377.598563 0.002276 BFGS: 4943 20:31:42 -377.552556 0.107695 BFGS: 4944 20:31:43 -377.607161 0.028549 BFGS: 4945 20:31:43 -377.558370 0.005073 BFGS: 4946 20:31:44 -377.558395 0.003072 BFGS: 4947 20:31:44 -377.607162 0.031843 BFGS: 4948 20:31:45 -377.558409 0.002426 BFGS: 4949 20:31:45 -377.598547 0.003818 BFGS: 4950 20:31:45 -377.598560 0.002429 BFGS: 4951 20:31:46 -377.552564 0.100534 BFGS: 4952 20:31:46 -377.607163 0.027492 BFGS: 4953 20:31:46 -377.558385 0.003417 BFGS: 4954 20:31:47 -377.558401 0.002820 BFGS: 4955 20:31:48 -377.552620 0.107076 BFGS: 4956 20:31:48 -377.558409 0.002444 BFGS: 4957 20:31:49 -377.598544 0.004171 BFGS: 4958 20:31:49 -377.598554 0.002744 BFGS: 4959 20:31:50 -377.552581 0.100319 BFGS: 4960 20:31:50 -377.598567 0.002109 BFGS: 4961 20:31:50 -377.607162 0.027401 BFGS: 4962 20:31:51 -377.598570 0.002002 BFGS: 4963 20:31:52 -377.598572 0.001987 BFGS: 4964 20:31:52 -377.552540 0.105927 BFGS: 4965 20:31:53 -377.552620 0.106342 BFGS: 4966 20:31:53 -377.558035 0.014598 BFGS: 4967 20:31:54 -377.558283 0.007785 BFGS: 4968 20:31:54 -377.607158 0.031120 BFGS: 4969 20:31:55 -377.558366 0.004491 BFGS: 4970 20:31:55 -377.558394 0.003159 BFGS: 4971 20:31:55 -377.607158 0.030636 BFGS: 4972 20:31:56 -377.558408 0.002462 BFGS: 4973 20:31:56 -377.598547 0.004137 BFGS: 4974 20:31:56 -377.598563 0.002282 BFGS: 4975 20:31:57 -377.552566 0.100655 BFGS: 4976 20:31:57 -377.607162 0.027582 BFGS: 4977 20:31:57 -377.558387 0.003408 BFGS: 4978 20:31:58 -377.558402 0.002785 BFGS: 4979 20:31:58 -377.552622 0.107078 BFGS: 4980 20:31:59 -377.558410 0.002405 BFGS: 4981 20:31:59 -377.598545 0.004158 BFGS: 4982 20:31:59 -377.598554 0.002815 BFGS: 4983 20:32:00 -377.552581 0.100388 BFGS: 4984 20:32:00 -377.598567 0.002106 BFGS: 4985 20:32:01 -377.607162 0.027471 BFGS: 4986 20:32:01 -377.598570 0.002013 BFGS: 4987 20:32:01 -377.598572 0.001991 BFGS: 4988 20:32:02 -377.552537 0.105541 BFGS: 4989 20:32:02 -377.552620 0.106336 BFGS: 4990 20:32:03 -377.558033 0.014310 BFGS: 4991 20:32:03 -377.558282 0.007700 BFGS: 4992 20:32:03 -377.607158 0.030851 BFGS: 4993 20:32:03 -377.558366 0.004478 BFGS: 4994 20:32:03 -377.558394 0.003166 BFGS: 4995 20:32:04 -377.607158 0.030564 BFGS: 4996 20:32:04 -377.558408 0.002465 BFGS: 4997 20:32:05 -377.598546 0.004147 BFGS: 4998 20:32:05 -377.598562 0.002335 BFGS: 4999 20:32:06 -377.552565 0.100814 BFGS: 5000 20:32:06 -377.607162 0.027669 BFGS: 5001 20:32:07 -377.558385 0.003458 BFGS: 5002 20:32:07 -377.558401 0.002799 BFGS: 5003 20:32:07 -377.552622 0.107271 BFGS: 5004 20:32:07 -377.558410 0.002402 BFGS: 5005 20:32:08 -377.598544 0.004209 BFGS: 5006 20:32:08 -377.598553 0.002867 BFGS: 5007 20:32:08 -377.552580 0.100481 BFGS: 5008 20:32:09 -377.598567 0.002130 BFGS: 5009 20:32:09 -377.607162 0.027545 BFGS: 5010 20:32:09 -377.598570 0.002019 BFGS: 5011 20:32:10 -377.598572 0.001996 BFGS: 5012 20:32:10 -377.552535 0.105395 BFGS: 5013 20:32:10 -377.552619 0.106359 BFGS: 5014 20:32:11 -377.558032 0.014196 BFGS: 5015 20:32:11 -377.558282 0.007669 BFGS: 5016 20:32:12 -377.607158 0.030773 BFGS: 5017 20:32:12 -377.558365 0.004472 BFGS: 5018 20:32:12 -377.558394 0.003166 BFGS: 5019 20:32:13 -377.607158 0.030560 BFGS: 5020 20:32:13 -377.558408 0.002462 BFGS: 5021 20:32:14 -377.598546 0.004160 BFGS: 5022 20:32:14 -377.598562 0.002369 BFGS: 5023 20:32:15 -377.552564 0.100974 BFGS: 5024 20:32:15 -377.607162 0.027734 BFGS: 5025 20:32:15 -377.558384 0.003488 BFGS: 5026 20:32:16 -377.558401 0.002803 BFGS: 5027 20:32:17 -377.552623 0.107515 BFGS: 5028 20:32:17 -377.558409 0.002391 BFGS: 5029 20:32:17 -377.598544 0.004261 BFGS: 5030 20:32:18 -377.598553 0.002918 BFGS: 5031 20:32:18 -377.552580 0.100601 BFGS: 5032 20:32:19 -377.598567 0.002170 BFGS: 5033 20:32:20 -377.607162 0.027617 BFGS: 5034 20:32:20 -377.598569 0.002048 BFGS: 5035 20:32:20 -377.598571 0.002005 BFGS: 5036 20:32:21 -377.552534 0.105321 BFGS: 5037 20:32:21 -377.552619 0.106399 BFGS: 5038 20:32:22 -377.558032 0.014202 BFGS: 5039 20:32:22 -377.558282 0.007681 BFGS: 5040 20:32:23 -377.607157 0.030758 BFGS: 5041 20:32:23 -377.558365 0.004475 BFGS: 5042 20:32:24 -377.558394 0.003164 BFGS: 5043 20:32:24 -377.607157 0.030587 BFGS: 5044 20:32:24 -377.558408 0.002454 BFGS: 5045 20:32:25 -377.598545 0.004176 BFGS: 5046 20:32:25 -377.598562 0.002398 BFGS: 5047 20:32:25 -377.552564 0.101136 BFGS: 5048 20:32:26 -377.607162 0.027793 BFGS: 5049 20:32:26 -377.558384 0.003509 BFGS: 5050 20:32:27 -377.558401 0.002800 BFGS: 5051 20:32:27 -377.607162 0.029857 BFGS: 5052 20:32:28 -377.598540 0.004124 BFGS: 5053 20:32:28 -377.598557 0.003007 BFGS: 5054 20:32:28 -377.552541 0.102650 BFGS: 5055 20:32:29 -377.607162 0.028401 BFGS: 5056 20:32:29 -377.558368 0.004199 BFGS: 5057 20:32:30 -377.558393 0.003164 BFGS: 5058 20:32:30 -377.607160 0.030415 BFGS: 5059 20:32:30 -377.558407 0.002449 BFGS: 5060 20:32:30 -377.598546 0.004065 BFGS: 5061 20:32:31 -377.598561 0.002436 BFGS: 5062 20:32:31 -377.552562 0.101082 BFGS: 5063 20:32:31 -377.607162 0.027759 BFGS: 5064 20:32:32 -377.558383 0.003523 BFGS: 5065 20:32:32 -377.558400 0.002812 BFGS: 5066 20:32:32 -377.552623 0.107801 BFGS: 5067 20:32:33 -377.558409 0.002383 BFGS: 5068 20:32:33 -377.598543 0.004323 BFGS: 5069 20:32:34 -377.598552 0.002977 BFGS: 5070 20:32:34 -377.552577 0.100823 BFGS: 5071 20:32:34 -377.598567 0.002197 BFGS: 5072 20:32:35 -377.607161 0.027741 BFGS: 5073 20:32:35 -377.598570 0.002065 BFGS: 5074 20:32:36 -377.598572 0.002012 BFGS: 5075 20:32:36 -377.552532 0.105126 BFGS: 5076 20:32:37 -377.552618 0.106417 BFGS: 5077 20:32:37 -377.558034 0.014086 BFGS: 5078 20:32:38 -377.558282 0.007647 BFGS: 5079 20:32:38 -377.607156 0.030662 BFGS: 5080 20:32:39 -377.558366 0.004471 BFGS: 5081 20:32:39 -377.558393 0.003162 BFGS: 5082 20:32:40 -377.607157 0.030607 BFGS: 5083 20:32:40 -377.558407 0.002443 BFGS: 5084 20:32:40 -377.598545 0.004180 BFGS: 5085 20:32:41 -377.598561 0.002437 BFGS: 5086 20:32:41 -377.552561 0.101455 BFGS: 5087 20:32:41 -377.607161 0.027914 BFGS: 5088 20:32:42 -377.558382 0.003604 BFGS: 5089 20:32:42 -377.558400 0.002824 BFGS: 5090 20:32:42 -377.607162 0.030283 BFGS: 5091 20:32:43 -377.598539 0.004172 BFGS: 5092 20:32:43 -377.598556 0.003047 BFGS: 5093 20:32:43 -377.552541 0.102758 BFGS: 5094 20:32:43 -377.607162 0.028404 BFGS: 5095 20:32:44 -377.558368 0.004208 BFGS: 5096 20:32:44 -377.558393 0.003145 BFGS: 5097 20:32:45 -377.607160 0.030648 BFGS: 5098 20:32:45 -377.558407 0.002421 BFGS: 5099 20:32:45 -377.598545 0.004104 BFGS: 5100 20:32:46 -377.598560 0.002482 BFGS: 5101 20:32:46 -377.552561 0.101242 BFGS: 5102 20:32:46 -377.607162 0.027807 BFGS: 5103 20:32:47 -377.558383 0.003527 BFGS: 5104 20:32:47 -377.558400 0.002796 BFGS: 5105 20:32:47 -377.607161 0.030198 BFGS: 5106 20:32:48 -377.598539 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5131 20:32:59 -377.552539 0.102821 BFGS: 5132 20:33:00 -377.607161 0.028408 BFGS: 5133 20:33:00 -377.558368 0.004182 BFGS: 5134 20:33:00 -377.558393 0.003127 BFGS: 5135 20:33:01 -377.607159 0.030696 BFGS: 5136 20:33:01 -377.558407 0.002415 BFGS: 5137 20:33:01 -377.598545 0.004098 BFGS: 5138 20:33:02 -377.598560 0.002509 BFGS: 5139 20:33:02 -377.552557 0.101534 BFGS: 5140 20:33:03 -377.607161 0.027926 BFGS: 5141 20:33:03 -377.558381 0.003649 BFGS: 5142 20:33:04 -377.558399 0.002846 BFGS: 5143 20:33:04 -377.607160 0.030418 BFGS: 5144 20:33:05 -377.558411 0.002245 BFGS: 5145 20:33:05 -377.598548 0.004002 BFGS: 5146 20:33:06 -377.598560 0.002585 BFGS: 5147 20:33:06 -377.552560 0.101537 BFGS: 5148 20:33:06 -377.607161 0.027962 BFGS: 5149 20:33:07 -377.558382 0.003614 BFGS: 5150 20:33:07 -377.558399 0.002822 BFGS: 5151 20:33:08 -377.607160 0.030444 BFGS: 5152 20:33:08 -377.598539 0.004176 BFGS: 5153 20:33:09 -377.598556 0.003053 BFGS: 5154 20:33:09 -377.552538 0.102959 BFGS: 5155 20:33:09 -377.607161 0.028405 BFGS: 5156 20:33:09 -377.558368 0.004231 BFGS: 5157 20:33:10 -377.558393 0.003150 BFGS: 5158 20:33:10 -377.607159 0.030798 BFGS: 5159 20:33:11 -377.558407 0.002426 BFGS: 5160 20:33:11 -377.598545 0.004100 BFGS: 5161 20:33:11 -377.598560 0.002523 BFGS: 5162 20:33:12 -377.552555 0.101732 BFGS: 5163 20:33:12 -377.607161 0.027980 BFGS: 5164 20:33:12 -377.558380 0.003728 BFGS: 5165 20:33:13 -377.558399 0.002882 BFGS: 5166 20:33:13 -377.607159 0.030581 BFGS: 5167 20:33:14 -377.558411 0.002262 BFGS: 5168 20:33:14 -377.598548 0.004013 BFGS: 5169 20:33:14 -377.598560 0.002597 BFGS: 5170 20:33:15 -377.552557 0.101749 BFGS: 5171 20:33:15 -377.607161 0.028025 BFGS: 5172 20:33:15 -377.558381 0.003709 BFGS: 5173 20:33:15 -377.558399 0.002866 BFGS: 5174 20:33:16 -377.607159 0.030623 BFGS: 5175 20:33:16 -377.558411 0.002251 BFGS: 5176 20:33:16 -377.598548 0.004015 BFGS: 5177 20:33:17 -377.598560 0.002609 BFGS: 5178 20:33:17 -377.552557 0.101798 BFGS: 5179 20:33:17 -377.607161 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-377.558370 0.003530 BFGS: 5813 20:37:11 -377.558392 0.002683 BFGS: 5814 20:37:12 -377.607156 0.029653 BFGS: 5815 20:37:12 -377.558406 0.002134 BFGS: 5816 20:37:12 -377.598544 0.004037 BFGS: 5817 20:37:13 -377.598559 0.002860 BFGS: 5818 20:37:13 -377.552553 0.102413 BFGS: 5819 20:37:13 -377.607159 0.028382 BFGS: 5820 20:37:14 -377.558371 0.003552 BFGS: 5821 20:37:14 -377.558393 0.002697 BFGS: 5822 20:37:14 -377.607156 0.029873 BFGS: 5823 20:37:15 -377.558406 0.002138 BFGS: 5824 20:37:15 -377.598544 0.004071 BFGS: 5825 20:37:15 -377.598559 0.002848 BFGS: 5826 20:37:16 -377.552553 0.102408 BFGS: 5827 20:37:16 -377.607159 0.028380 BFGS: 5828 20:37:16 -377.558370 0.003616 BFGS: 5829 20:37:17 -377.558393 0.002722 BFGS: 5830 20:37:17 -377.607156 0.030279 BFGS: 5831 20:37:17 -377.558406 0.002145 BFGS: 5832 20:37:18 -377.598544 0.004121 BFGS: 5833 20:37:18 -377.598559 0.002840 BFGS: 5834 20:37:18 -377.552554 0.102479 BFGS: 5835 20:37:19 -377.607159 0.028394 BFGS: 5836 20:37:19 -377.558370 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8489 20:51:32 -377.558412 0.001539 BFGS: 8490 20:51:33 -377.566994 0.025960 BFGS: 8491 20:51:33 -377.567003 0.025594 BFGS: 8492 20:51:33 -377.558282 0.011308 BFGS: 8493 20:51:33 -377.558342 0.006267 BFGS: 8494 20:51:34 -377.558411 0.003281 BFGS: 8495 20:51:34 -377.566999 0.026144 BFGS: 8496 20:51:34 -377.558410 0.003214 BFGS: 8497 20:51:35 -377.558411 0.001956 BFGS: 8498 20:51:35 -377.558411 0.001488 BFGS: 8499 20:51:36 -377.558412 0.001509 BFGS: 8500 20:51:36 -377.558412 0.001611 BFGS: 8501 20:51:36 -377.567002 0.025754 BFGS: 8502 20:51:37 -377.558412 0.001585 BFGS: 8503 20:51:37 -377.558412 0.001570 BFGS: 8504 20:51:37 -377.558412 0.001526 BFGS: 8505 20:51:38 -377.558412 0.001514 BFGS: 8506 20:51:38 -377.567003 0.025654 BFGS: 8507 20:51:38 -377.558412 0.001521 BFGS: 8508 20:51:39 -377.558412 0.001527 BFGS: 8509 20:51:39 -377.558412 0.001573 BFGS: 8510 20:51:39 -377.558412 0.001588 BFGS: 8511 20:51:40 -377.567001 0.025879 BFGS: 8512 20:51:40 -377.558412 0.001572 BFGS: 8513 20:51:40 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-377.598577 0.003617 BFGS: 9682 20:59:31 -377.607147 0.027764 BFGS: 9683 20:59:32 -377.598576 0.003614 BFGS: 9684 20:59:32 -377.598575 0.003612 BFGS: 9685 20:59:32 -377.607147 0.027773 BFGS: 9686 20:59:33 -377.598575 0.003610 BFGS: 9687 20:59:33 -377.598574 0.003608 BFGS: 9688 20:59:33 -377.607147 0.027781 BFGS: 9689 20:59:34 -377.598574 0.003607 BFGS: 9690 20:59:34 -377.598573 0.003605 BFGS: 9691 20:59:34 -377.607147 0.027784 BFGS: 9692 20:59:34 -377.598573 0.003604 BFGS: 9693 20:59:35 -377.598572 0.003603 BFGS: 9694 20:59:35 -377.607147 0.027786 BFGS: 9695 20:59:35 -377.598572 0.003603 BFGS: 9696 20:59:36 -377.598572 0.003602 BFGS: 9697 20:59:36 -377.607147 0.027790 BFGS: 9698 20:59:37 -377.598572 0.003601 BFGS: 9699 20:59:37 -377.598571 0.003600 BFGS: 9700 20:59:38 -377.607147 0.027795 BFGS: 9701 20:59:38 -377.598571 0.003599 BFGS: 9702 20:59:39 -377.598571 0.003599 BFGS: 9703 20:59:39 -377.607147 0.027802 BFGS: 9704 20:59:39 -377.598571 0.003598 BFGS: 9705 20:59:40 -377.598571 0.003598 BFGS: 9706 20:59:40 -377.607147 0.027812 BFGS: 9707 20:59:41 -377.598570 0.003597 BFGS: 9708 20:59:41 -377.598570 0.003597 BFGS: 9709 20:59:41 -377.607147 0.027823 BFGS: 9710 20:59:41 -377.607161 0.026763 BFGS: 9711 20:59:41 -377.598590 0.013372 BFGS: 9712 20:59:42 -377.598596 0.007482 BFGS: 9713 20:59:42 -377.607148 0.028070 BFGS: 9714 20:59:43 -377.598592 0.004948 BFGS: 9715 20:59:43 -377.598588 0.003657 BFGS: 9716 20:59:43 -377.607147 0.027946 BFGS: 9717 20:59:44 -377.598585 0.003646 BFGS: 9718 20:59:44 -377.598583 0.003637 BFGS: 9719 20:59:45 -377.607147 0.027832 BFGS: 9720 20:59:45 -377.598581 0.003630 BFGS: 9721 20:59:46 -377.598579 0.003624 BFGS: 9722 20:59:46 -377.607147 0.027780 BFGS: 9723 20:59:46 -377.598578 0.003620 BFGS: 9724 20:59:47 -377.598577 0.003616 BFGS: 9725 20:59:47 -377.607147 0.027775 BFGS: 9726 20:59:48 -377.598576 0.003613 BFGS: 9727 20:59:48 -377.598575 0.003611 BFGS: 9728 20:59:49 -377.607147 0.027784 BFGS: 9729 20:59:49 -377.598575 0.003609 BFGS: 9730 20:59:49 -377.598574 0.003607 BFGS: 9731 20:59:50 -377.607147 0.027792 BFGS: 9732 20:59:50 -377.598574 0.003606 BFGS: 9733 20:59:50 -377.598573 0.003604 BFGS: 9734 20:59:50 -377.607147 0.027795 BFGS: 9735 20:59:51 -377.598573 0.003603 BFGS: 9736 20:59:51 -377.598572 0.003602 BFGS: 9737 20:59:52 -377.607147 0.027797 BFGS: 9738 20:59:52 -377.598572 0.003601 BFGS: 9739 20:59:52 -377.598572 0.003600 BFGS: 9740 20:59:53 -377.607147 0.027800 BFGS: 9741 20:59:53 -377.598572 0.003599 BFGS: 9742 20:59:54 -377.598571 0.003599 BFGS: 9743 20:59:54 -377.607147 0.027805 BFGS: 9744 20:59:54 -377.598571 0.003598 BFGS: 9745 20:59:55 -377.598571 0.003597 BFGS: 9746 20:59:55 -377.607147 0.027812 BFGS: 9747 20:59:56 -377.598571 0.003597 BFGS: 9748 20:59:57 -377.598571 0.003596 BFGS: 9749 20:59:57 -377.607147 0.027820 BFGS: 9750 20:59:58 -377.598570 0.003596 BFGS: 9751 20:59:59 -377.598570 0.003595 BFGS: 9752 20:59:59 -377.607147 0.027831 BFGS: 9753 21:00:00 -377.607161 0.026780 BFGS: 9754 21:00:00 -377.598590 0.013413 BFGS: 9755 21:00:01 -377.598596 0.007495 BFGS: 9756 21:00:01 -377.607148 0.028074 BFGS: 9757 21:00:01 -377.598592 0.004952 BFGS: 9758 21:00:02 -377.598588 0.003658 BFGS: 9759 21:00:03 -377.607147 0.027952 BFGS: 9760 21:00:03 -377.598585 0.003646 BFGS: 9761 21:00:04 -377.598583 0.003636 BFGS: 9762 21:00:04 -377.607147 0.027840 BFGS: 9763 21:00:05 -377.598581 0.003629 BFGS: 9764 21:00:05 -377.598579 0.003623 BFGS: 9765 21:00:06 -377.607147 0.027790 BFGS: 9766 21:00:06 -377.598578 0.003619 BFGS: 9767 21:00:07 -377.598577 0.003615 BFGS: 9768 21:00:07 -377.607147 0.027784 BFGS: 9769 21:00:07 -377.598576 0.003612 BFGS: 9770 21:00:08 -377.598575 0.003610 BFGS: 9771 21:00:08 -377.607147 0.027793 BFGS: 9772 21:00:09 -377.598575 0.003608 BFGS: 9773 21:00:09 -377.598574 0.003606 BFGS: 9774 21:00:09 -377.607147 0.027800 BFGS: 9775 21:00:10 -377.598574 0.003604 BFGS: 9776 21:00:10 -377.598573 0.003603 BFGS: 9777 21:00:11 -377.607147 0.027804 BFGS: 9778 21:00:11 -377.598573 0.003602 BFGS: 9779 21:00:11 -377.598572 0.003601 BFGS: 9780 21:00:12 -377.607147 0.027805 BFGS: 9781 21:00:12 -377.598572 0.003600 BFGS: 9782 21:00:13 -377.598572 0.003599 BFGS: 9783 21:00:13 -377.607147 0.027808 BFGS: 9784 21:00:13 -377.598572 0.003598 BFGS: 9785 21:00:14 -377.598571 0.003597 BFGS: 9786 21:00:14 -377.607147 0.027813 BFGS: 9787 21:00:15 -377.598571 0.003596 BFGS: 9788 21:00:15 -377.598571 0.003596 BFGS: 9789 21:00:15 -377.607147 0.027819 BFGS: 9790 21:00:16 -377.598571 0.003595 BFGS: 9791 21:00:16 -377.598571 0.003595 BFGS: 9792 21:00:16 -377.607147 0.027827 BFGS: 9793 21:00:16 -377.598570 0.003594 BFGS: 9794 21:00:17 -377.598570 0.003594 BFGS: 9795 21:00:17 -377.607147 0.027837 BFGS: 9796 21:00:17 -377.607161 0.026790 BFGS: 9797 21:00:18 -377.598590 0.013405 BFGS: 9798 21:00:18 -377.598596 0.007491 BFGS: 9799 21:00:18 -377.607148 0.028077 BFGS: 9800 21:00:19 -377.598592 0.004950 BFGS: 9801 21:00:19 -377.598588 0.003658 BFGS: 9802 21:00:19 -377.607147 0.027957 BFGS: 9803 21:00:20 -377.598585 0.003645 BFGS: 9804 21:00:20 -377.598583 0.003636 BFGS: 9805 21:00:20 -377.607147 0.027846 BFGS: 9806 21:00:21 -377.598581 0.003628 BFGS: 9807 21:00:21 -377.598579 0.003622 BFGS: 9808 21:00:22 -377.607147 0.027797 BFGS: 9809 21:00:23 -377.598578 0.003618 BFGS: 9810 21:00:23 -377.598577 0.003614 BFGS: 9811 21:00:23 -377.607147 0.027792 BFGS: 9812 21:00:24 -377.598576 0.003611 BFGS: 9813 21:00:24 -377.598575 0.003609 BFGS: 9814 21:00:24 -377.607147 0.027801 BFGS: 9815 21:00:25 -377.598575 0.003606 BFGS: 9816 21:00:26 -377.598574 0.003605 BFGS: 9817 21:00:26 -377.607147 0.027808 BFGS: 9818 21:00:26 -377.598574 0.003603 BFGS: 9819 21:00:27 -377.598573 0.003602 BFGS: 9820 21:00:27 -377.607147 0.027811 BFGS: 9821 21:00:28 -377.598573 0.003600 BFGS: 9822 21:00:28 -377.598572 0.003599 BFGS: 9823 21:00:28 -377.607147 0.027812 BFGS: 9824 21:00:29 -377.598572 0.003598 BFGS: 9825 21:00:29 -377.598572 0.003597 BFGS: 9826 21:00:30 -377.607147 0.027815 BFGS: 9827 21:00:30 -377.598572 0.003597 BFGS: 9828 21:00:31 -377.598571 0.003596 BFGS: 9829 21:00:32 -377.607147 0.027819 BFGS: 9830 21:00:32 -377.598571 0.003595 BFGS: 9831 21:00:32 -377.598571 0.003594 BFGS: 9832 21:00:33 -377.607147 0.027825 BFGS: 9833 21:00:33 -377.598571 0.003594 BFGS: 9834 21:00:33 -377.598571 0.003593 BFGS: 9835 21:00:34 -377.607147 0.027833 BFGS: 9836 21:00:34 -377.598570 0.003593 BFGS: 9837 21:00:35 -377.598570 0.003592 BFGS: 9838 21:00:35 -377.607147 0.027842 BFGS: 9839 21:00:36 -377.607161 0.026796 BFGS: 9840 21:00:36 -377.598590 0.013373 BFGS: 9841 21:00:36 -377.598596 0.007480 BFGS: 9842 21:00:37 -377.607148 0.028079 BFGS: 9843 21:00:37 -377.598592 0.004943 BFGS: 9844 21:00:38 -377.598588 0.003657 BFGS: 9845 21:00:38 -377.607147 0.027961 BFGS: 9846 21:00:39 -377.598585 0.003645 BFGS: 9847 21:00:39 -377.598583 0.003635 BFGS: 9848 21:00:39 -377.607147 0.027852 BFGS: 9849 21:00:39 -377.598581 0.003627 BFGS: 9850 21:00:40 -377.598579 0.003621 BFGS: 9851 21:00:40 -377.607147 0.027804 BFGS: 9852 21:00:41 -377.598578 0.003617 BFGS: 9853 21:00:41 -377.598577 0.003613 BFGS: 9854 21:00:42 -377.607147 0.027799 BFGS: 9855 21:00:42 -377.598576 0.003610 BFGS: 9856 21:00:43 -377.598575 0.003607 BFGS: 9857 21:00:43 -377.607147 0.027807 BFGS: 9858 21:00:43 -377.598575 0.003605 BFGS: 9859 21:00:44 -377.598574 0.003603 BFGS: 9860 21:00:44 -377.607147 0.027814 BFGS: 9861 21:00:45 -377.598574 0.003602 BFGS: 9862 21:00:45 -377.598573 0.003600 BFGS: 9863 21:00:46 -377.607147 0.027817 BFGS: 9864 21:00:46 -377.598573 0.003599 BFGS: 9865 21:00:47 -377.598573 0.003598 BFGS: 9866 21:00:47 -377.607147 0.027818 BFGS: 9867 21:00:48 -377.598572 0.003597 BFGS: 9868 21:00:48 -377.598572 0.003596 BFGS: 9869 21:00:49 -377.607147 0.027821 BFGS: 9870 21:00:49 -377.598572 0.003595 BFGS: 9871 21:00:50 -377.598571 0.003595 BFGS: 9872 21:00:50 -377.607147 0.027824 BFGS: 9873 21:00:50 -377.598571 0.003594 BFGS: 9874 21:00:51 -377.598571 0.003593 BFGS: 9875 21:00:51 -377.607147 0.027830 BFGS: 9876 21:00:52 -377.598571 0.003592 BFGS: 9877 21:00:52 -377.598571 0.003592 BFGS: 9878 21:00:52 -377.607147 0.027837 BFGS: 9879 21:00:53 -377.598570 0.003591 BFGS: 9880 21:00:53 -377.598570 0.003591 BFGS: 9881 21:00:54 -377.607147 0.027847 BFGS: 9882 21:00:55 -377.607161 0.026799 BFGS: 9883 21:00:55 -377.598590 0.013324 BFGS: 9884 21:00:55 -377.598596 0.007463 BFGS: 9885 21:00:56 -377.607148 0.028081 BFGS: 9886 21:00:56 -377.598592 0.004934 BFGS: 9887 21:00:56 -377.598588 0.003657 BFGS: 9888 21:00:57 -377.607147 0.027965 BFGS: 9889 21:00:57 -377.598585 0.003644 BFGS: 9890 21:00:57 -377.598583 0.003634 BFGS: 9891 21:00:57 -377.607147 0.027858 BFGS: 9892 21:00:58 -377.598581 0.003626 BFGS: 9893 21:00:58 -377.598579 0.003620 BFGS: 9894 21:00:58 -377.607147 0.027810 BFGS: 9895 21:00:59 -377.598578 0.003616 BFGS: 9896 21:00:59 -377.598577 0.003612 BFGS: 9897 21:00:59 -377.607147 0.027804 BFGS: 9898 21:01:00 -377.598576 0.003609 BFGS: 9899 21:01:00 -377.598575 0.003606 BFGS: 9900 21:01:01 -377.607147 0.027813 BFGS: 9901 21:01:01 -377.598575 0.003604 BFGS: 9902 21:01:01 -377.598574 0.003602 BFGS: 9903 21:01:02 -377.607147 0.027819 BFGS: 9904 21:01:02 -377.598574 0.003601 BFGS: 9905 21:01:02 -377.598573 0.003599 BFGS: 9906 21:01:02 -377.607147 0.027822 BFGS: 9907 21:01:03 -377.598573 0.003598 BFGS: 9908 21:01:03 -377.598573 0.003597 BFGS: 9909 21:01:04 -377.607147 0.027824 BFGS: 9910 21:01:04 -377.598572 0.003596 BFGS: 9911 21:01:04 -377.598572 0.003595 BFGS: 9912 21:01:05 -377.607147 0.027826 BFGS: 9913 21:01:05 -377.598572 0.003594 BFGS: 9914 21:01:05 -377.598571 0.003593 BFGS: 9915 21:01:06 -377.607147 0.027829 BFGS: 9916 21:01:06 -377.598571 0.003593 BFGS: 9917 21:01:06 -377.598571 0.003592 BFGS: 9918 21:01:07 -377.607147 0.027835 BFGS: 9919 21:01:07 -377.598571 0.003591 BFGS: 9920 21:01:08 -377.598571 0.003591 BFGS: 9921 21:01:08 -377.607147 0.027842 BFGS: 9922 21:01:09 -377.598570 0.003590 BFGS: 9923 21:01:09 -377.598570 0.003590 BFGS: 9924 21:01:10 -377.607147 0.027851 BFGS: 9925 21:01:10 -377.607161 0.026800 BFGS: 9926 21:01:11 -377.598591 0.013264 BFGS: 9927 21:01:11 -377.598596 0.007442 BFGS: 9928 21:01:11 -377.607148 0.028083 BFGS: 9929 21:01:12 -377.598592 0.004923 BFGS: 9930 21:01:12 -377.598588 0.003656 BFGS: 9931 21:01:13 -377.607147 0.027969 BFGS: 9932 21:01:13 -377.598585 0.003643 BFGS: 9933 21:01:13 -377.598583 0.003633 BFGS: 9934 21:01:14 -377.607147 0.027863 BFGS: 9935 21:01:14 -377.598581 0.003625 BFGS: 9936 21:01:15 -377.598579 0.003620 BFGS: 9937 21:01:15 -377.607147 0.027815 BFGS: 9938 21:01:16 -377.598578 0.003615 BFGS: 9939 21:01:16 -377.598577 0.003611 BFGS: 9940 21:01:16 -377.607147 0.027810 BFGS: 9941 21:01:17 -377.598576 0.003608 BFGS: 9942 21:01:17 -377.598575 0.003605 BFGS: 9943 21:01:17 -377.607147 0.027818 BFGS: 9944 21:01:18 -377.598575 0.003603 BFGS: 9945 21:01:18 -377.598574 0.003601 BFGS: 9946 21:01:19 -377.607147 0.027825 BFGS: 9947 21:01:19 -377.598574 0.003600 BFGS: 9948 21:01:19 -377.598573 0.003598 BFGS: 9949 21:01:20 -377.607147 0.027827 BFGS: 9950 21:01:20 -377.598573 0.003597 BFGS: 9951 21:01:21 -377.598573 0.003596 BFGS: 9952 21:01:21 -377.607147 0.027829 BFGS: 9953 21:01:22 -377.598572 0.003595 BFGS: 9954 21:01:22 -377.598572 0.003594 BFGS: 9955 21:01:23 -377.607147 0.027831 BFGS: 9956 21:01:23 -377.598572 0.003593 BFGS: 9957 21:01:24 -377.598571 0.003592 BFGS: 9958 21:01:24 -377.607147 0.027834 BFGS: 9959 21:01:25 -377.598571 0.003591 BFGS: 9960 21:01:25 -377.598571 0.003591 BFGS: 9961 21:01:25 -377.607147 0.027839 BFGS: 9962 21:01:26 -377.598571 0.003590 BFGS: 9963 21:01:27 -377.598571 0.003589 BFGS: 9964 21:01:27 -377.607147 0.027846 BFGS: 9965 21:01:27 -377.598570 0.003589 BFGS: 9966 21:01:28 -377.598570 0.003588 BFGS: 9967 21:01:28 -377.607147 0.027854 BFGS: 9968 21:01:29 -377.607161 0.026799 BFGS: 9969 21:01:29 -377.598591 0.013194 BFGS: 9970 21:01:29 -377.598596 0.007418 BFGS: 9971 21:01:30 -377.607148 0.028086 BFGS: 9972 21:01:30 -377.598592 0.004911 BFGS: 9973 21:01:31 -377.598588 0.003655 BFGS: 9974 21:01:31 -377.607147 0.027973 BFGS: 9975 21:01:32 -377.598585 0.003642 BFGS: 9976 21:01:32 -377.598583 0.003632 BFGS: 9977 21:01:33 -377.607147 0.027868 BFGS: 9978 21:01:33 -377.598581 0.003625 BFGS: 9979 21:01:34 -377.598579 0.003619 BFGS: 9980 21:01:34 -377.607147 0.027820 BFGS: 9981 21:01:34 -377.598578 0.003614 BFGS: 9982 21:01:35 -377.598577 0.003610 BFGS: 9983 21:01:35 -377.607147 0.027815 BFGS: 9984 21:01:36 -377.598576 0.003607 BFGS: 9985 21:01:36 -377.598575 0.003604 BFGS: 9986 21:01:36 -377.607147 0.027823 BFGS: 9987 21:01:36 -377.598575 0.003602 BFGS: 9988 21:01:36 -377.598574 0.003600 BFGS: 9989 21:01:37 -377.607147 0.027829 BFGS: 9990 21:01:37 -377.598574 0.003598 BFGS: 9991 21:01:37 -377.598573 0.003597 BFGS: 9992 21:01:38 -377.607148 0.027832 BFGS: 9993 21:01:38 -377.598573 0.003596 BFGS: 9994 21:01:39 -377.598573 0.003595 BFGS: 9995 21:01:40 -377.607148 0.027833 BFGS: 9996 21:01:40 -377.598572 0.003594 BFGS: 9997 21:01:41 -377.598572 0.003593 BFGS: 9998 21:01:41 -377.607148 0.027835 BFGS: 9999 21:01:41 -377.598572 0.003592 BFGS: 10000 21:01:42 -377.598571 0.003591 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0016982114042735077 eV/Angstrom Maximum stress component: 0.00048509408057381296 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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', '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', 'O', 'O', 'O', 'O'] basis = [[5.05899445e-01 2.17586631e-01 1.94692278e-31] [4.94100555e-01 7.82413369e-01 0.00000000e+00] [9.94100555e-01 7.17586631e-01 4.31492179e-31] [5.89944475e-03 2.82413369e-01 0.00000000e+00] [5.89944475e-03 7.17586631e-01 5.00000000e-01] [9.94100555e-01 2.82413369e-01 5.00000000e-01] [4.94100555e-01 2.17586631e-01 5.00000000e-01] [5.05899445e-01 7.82413369e-01 5.00000000e-01] [6.11322962e-01 1.07407294e-02 0.00000000e+00] [3.88677038e-01 9.89259271e-01 3.87337492e-35] [8.88677038e-01 5.10740729e-01 4.88617229e-33] [1.11322962e-01 4.89259271e-01 3.05265389e-34] [1.11322962e-01 5.10740729e-01 5.00000000e-01] [8.88677038e-01 4.89259271e-01 5.00000000e-01] [3.88677038e-01 1.07407294e-02 5.00000000e-01] [6.11322962e-01 9.89259271e-01 5.00000000e-01] [2.40659380e-01 2.84585814e-01 5.95901099e-36] [7.59340620e-01 7.15414186e-01 0.00000000e+00] [2.59340620e-01 7.84585814e-01 1.85498674e-35] [7.40659380e-01 2.15414186e-01 0.00000000e+00] [7.40659380e-01 7.84585814e-01 5.00000000e-01] [2.59340620e-01 2.15414186e-01 5.00000000e-01] [7.59340620e-01 2.84585814e-01 5.00000000e-01] [2.40659380e-01 7.15414186e-01 5.00000000e-01] [9.20607866e-01 9.21562695e-01 6.42940907e-01] [7.93921339e-02 7.84373050e-02 6.42940907e-01] [5.79392134e-01 4.21562695e-01 3.57059093e-01] [4.20607866e-01 5.78437305e-01 3.57059093e-01] [4.20607866e-01 4.21562695e-01 1.42940907e-01] [5.79392134e-01 5.78437305e-01 1.42940907e-01] [7.93921339e-02 9.21562695e-01 8.57059093e-01] [9.20607866e-01 7.84373050e-02 8.57059093e-01] [7.93921339e-02 7.84373050e-02 3.57059093e-01] [9.20607866e-01 9.21562695e-01 3.57059093e-01] [4.20607866e-01 5.78437305e-01 6.42940907e-01] [5.79392134e-01 4.21562695e-01 6.42940907e-01] [5.79392134e-01 5.78437305e-01 8.57059093e-01] [4.20607866e-01 4.21562695e-01 8.57059093e-01] [9.20607866e-01 7.84373050e-02 1.42940907e-01] [7.93921339e-02 9.21562695e-01 1.42940907e-01] [7.74616612e-01 9.30159585e-01 8.32765786e-01] [2.25383388e-01 6.98404155e-02 8.32765786e-01] [7.25383388e-01 4.30159585e-01 1.67234214e-01] [2.74616612e-01 5.69840415e-01 1.67234214e-01] [2.74616612e-01 4.30159585e-01 3.32765786e-01] [7.25383388e-01 5.69840415e-01 3.32765786e-01] [2.25383388e-01 9.30159585e-01 6.67234214e-01] [7.74616612e-01 6.98404155e-02 6.67234214e-01] [2.25383388e-01 6.98404155e-02 1.67234214e-01] [7.74616612e-01 9.30159585e-01 1.67234214e-01] [2.74616612e-01 5.69840415e-01 8.32765786e-01] [7.25383388e-01 4.30159585e-01 8.32765786e-01] [7.25383388e-01 5.69840415e-01 6.67234214e-01] [2.74616612e-01 4.30159585e-01 6.67234214e-01] [7.74616612e-01 6.98404155e-02 3.32765786e-01] [2.25383388e-01 9.30159585e-01 3.32765786e-01] [1.67320635e-01 8.89940502e-17 2.50000000e-01] [8.32679365e-01 8.89940502e-17 2.50000000e-01] [3.32679365e-01 5.00000000e-01 7.50000000e-01] [6.67320635e-01 5.00000000e-01 7.50000000e-01] [8.32679365e-01 8.89940502e-17 7.50000000e-01] [1.67320635e-01 8.89940502e-17 7.50000000e-01] [6.67320635e-01 5.00000000e-01 2.50000000e-01] [3.32679365e-01 5.00000000e-01 2.50000000e-01] [6.29962380e-01 1.39342119e-01 0.00000000e+00] [3.70037620e-01 8.60657881e-01 2.15889366e-37] [8.70037620e-01 6.39342119e-01 1.05983649e-36] [1.29962380e-01 3.60657881e-01 1.48220383e-36] [1.29962380e-01 6.39342119e-01 5.00000000e-01] [8.70037620e-01 3.60657881e-01 5.00000000e-01] [3.70037620e-01 1.39342119e-01 5.00000000e-01] [6.29962380e-01 8.60657881e-01 5.00000000e-01] [5.27980698e-01 3.69455223e-01 6.10866056e-36] [4.72019302e-01 6.30544777e-01 5.39377619e-36] [9.72019302e-01 8.69455223e-01 9.70489872e-36] [2.79806980e-02 1.30544777e-01 0.00000000e+00] [2.79806980e-02 8.69455223e-01 5.00000000e-01] [9.72019302e-01 1.30544777e-01 5.00000000e-01] [4.72019302e-01 3.69455223e-01 5.00000000e-01] [5.27980698e-01 6.30544777e-01 5.00000000e-01] [3.68024732e-01 1.60836893e-01 0.00000000e+00] [6.31975268e-01 8.39163107e-01 0.00000000e+00] [1.31975268e-01 6.60836893e-01 1.68646761e-35] [8.68024732e-01 3.39163107e-01 2.46404349e-36] [8.68024732e-01 6.60836893e-01 5.00000000e-01] [1.31975268e-01 3.39163107e-01 5.00000000e-01] [6.31975268e-01 1.60836893e-01 5.00000000e-01] [3.68024732e-01 8.39163107e-01 5.00000000e-01]] cellpar = Cell([[8.811212505308122, 5.065524264037611e-36, 0.0], [5.288439323760346e-36, 9.26052588099809, 0.0], [0.0, 0.0, 7.317588683212147]]) forces = [[ 1.37956727e-03 8.08236521e-04 0.00000000e+00] [-1.37956727e-03 -8.08236521e-04 0.00000000e+00] [-1.37956727e-03 8.08236521e-04 0.00000000e+00] [ 1.37956727e-03 -8.08236521e-04 0.00000000e+00] [ 1.37956727e-03 8.08236521e-04 0.00000000e+00] [-1.37956727e-03 -8.08236521e-04 0.00000000e+00] [-1.37956727e-03 8.08236521e-04 0.00000000e+00] [ 1.37956727e-03 -8.08236521e-04 0.00000000e+00] [-3.00182359e-04 5.32430070e-04 0.00000000e+00] [ 3.00182359e-04 -5.32430070e-04 0.00000000e+00] [ 3.00182359e-04 5.32430070e-04 0.00000000e+00] [-3.00182359e-04 -5.32430070e-04 0.00000000e+00] [-3.00182359e-04 5.32430070e-04 0.00000000e+00] [ 3.00182359e-04 -5.32430070e-04 0.00000000e+00] [ 3.00182359e-04 5.32430070e-04 0.00000000e+00] [-3.00182359e-04 -5.32430070e-04 0.00000000e+00] [ 1.73117928e-04 4.58131990e-04 0.00000000e+00] [-1.73117928e-04 -4.58131990e-04 0.00000000e+00] [-1.73117928e-04 4.58131990e-04 0.00000000e+00] [ 1.73117928e-04 -4.58131990e-04 0.00000000e+00] [ 1.73117928e-04 4.58131990e-04 0.00000000e+00] [-1.73117928e-04 -4.58131990e-04 0.00000000e+00] [-1.73117928e-04 4.58131990e-04 0.00000000e+00] [ 1.73117928e-04 -4.58131990e-04 0.00000000e+00] [ 5.65618027e-04 1.04253585e-03 -3.56480406e-04] [-5.65618027e-04 -1.04253585e-03 -3.56480406e-04] [-5.65618027e-04 1.04253585e-03 3.56480406e-04] [ 5.65618027e-04 -1.04253585e-03 3.56480406e-04] [ 5.65618027e-04 1.04253585e-03 -3.56480406e-04] [-5.65618027e-04 -1.04253585e-03 -3.56480406e-04] [-5.65618027e-04 1.04253585e-03 3.56480406e-04] [ 5.65618027e-04 -1.04253585e-03 3.56480406e-04] [-5.65618027e-04 -1.04253585e-03 3.56480406e-04] [ 5.65618027e-04 1.04253585e-03 3.56480406e-04] [ 5.65618027e-04 -1.04253585e-03 -3.56480406e-04] [-5.65618027e-04 1.04253585e-03 -3.56480406e-04] [-5.65618027e-04 -1.04253585e-03 3.56480406e-04] [ 5.65618027e-04 1.04253585e-03 3.56480406e-04] [ 5.65618027e-04 -1.04253585e-03 -3.56480406e-04] [-5.65618027e-04 1.04253585e-03 -3.56480406e-04] [ 1.26767699e-03 -1.65448533e-03 1.45034951e-04] [-1.26767699e-03 1.65448533e-03 1.45034951e-04] [-1.26767699e-03 -1.65448533e-03 -1.45034951e-04] [ 1.26767699e-03 1.65448533e-03 -1.45034951e-04] [ 1.26767699e-03 -1.65448533e-03 1.45034951e-04] [-1.26767699e-03 1.65448533e-03 1.45034951e-04] [-1.26767699e-03 -1.65448533e-03 -1.45034951e-04] [ 1.26767699e-03 1.65448533e-03 -1.45034951e-04] [-1.26767699e-03 1.65448533e-03 -1.45034951e-04] [ 1.26767699e-03 -1.65448533e-03 -1.45034951e-04] [ 1.26767699e-03 1.65448533e-03 1.45034951e-04] [-1.26767699e-03 -1.65448533e-03 1.45034951e-04] [-1.26767699e-03 1.65448533e-03 -1.45034951e-04] [ 1.26767699e-03 -1.65448533e-03 -1.45034951e-04] [ 1.26767699e-03 1.65448533e-03 1.45034951e-04] [-1.26767699e-03 -1.65448533e-03 1.45034951e-04] [ 6.94028004e-04 3.98993407e-40 -1.18222021e-26] [-6.94028004e-04 -3.98993407e-40 -1.77333032e-26] [-6.94028004e-04 -3.98993407e-40 -1.47777527e-26] [ 6.94028004e-04 3.98993407e-40 -1.77333032e-26] [-6.94028004e-04 -3.98993407e-40 0.00000000e+00] [ 6.94028004e-04 3.98993407e-40 2.95555053e-26] [ 6.94028004e-04 3.98993407e-40 2.36444043e-26] [-6.94028004e-04 -3.98993407e-40 2.65999548e-26] [ 1.46324668e-04 2.82302869e-04 0.00000000e+00] [-1.46324668e-04 -2.82302869e-04 0.00000000e+00] [-1.46324668e-04 2.82302869e-04 0.00000000e+00] [ 1.46324668e-04 -2.82302869e-04 0.00000000e+00] [ 1.46324668e-04 2.82302869e-04 0.00000000e+00] [-1.46324668e-04 -2.82302869e-04 0.00000000e+00] [-1.46324668e-04 2.82302869e-04 0.00000000e+00] [ 1.46324668e-04 -2.82302869e-04 0.00000000e+00] [ 2.80839464e-05 1.68553259e-04 0.00000000e+00] [-2.80839464e-05 -1.68553259e-04 0.00000000e+00] [-2.80839464e-05 1.68553259e-04 0.00000000e+00] [ 2.80839464e-05 -1.68553259e-04 0.00000000e+00] [ 2.80839464e-05 1.68553259e-04 0.00000000e+00] [-2.80839464e-05 -1.68553259e-04 0.00000000e+00] [-2.80839464e-05 1.68553259e-04 0.00000000e+00] [ 2.80839464e-05 -1.68553259e-04 0.00000000e+00] [-1.69821140e-03 4.06770607e-04 0.00000000e+00] [ 1.69821140e-03 -4.06770607e-04 0.00000000e+00] [ 1.69821140e-03 4.06770607e-04 0.00000000e+00] [-1.69821140e-03 -4.06770607e-04 0.00000000e+00] [-1.69821140e-03 4.06770607e-04 0.00000000e+00] [ 1.69821140e-03 -4.06770607e-04 0.00000000e+00] [ 1.69821140e-03 4.06770607e-04 0.00000000e+00] [-1.69821140e-03 -4.06770607e-04 0.00000000e+00]] stress = [4.85094081e-04 3.31833425e-04 2.47919209e-04 0.00000000e+00 0.00000000e+00 7.73426583e-32] energy per atom = -4.246683475558862 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0