element(s): ['C', 'H', 'N'] AFLOW prototype label: AB2C2_oP40_61_c_2c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0164', '1.2412063', '1.0495838', '0.05969915', '0.76418814', '0.8630541', '0.11575454', '0.98374928', '0.78887849', '0.27462955', '0.89710372', '0.95215505', '0.15961953', '0.89034722', '0.86490724', '0.97089669', '0.6492836', '0.8625055'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'N', 'N'] representative atom coordinates = [[0.05969915 0.76418814 0.8630541 ] [0.11575454 0.98374928 0.78887849] [0.27462955 0.89710372 0.95215505] [0.15961953 0.89034722 0.86490724] [0.97089669 0.6492836 0.8625055 ]] spacegroup = 61 cell = [[7.0164, 0, 0], [0, 8.7088, 0], [0, 0, 7.3643]] ========================================= Step Time Energy fmax BFGS: 0 16:11:47 -177.184659 15.326692 BFGS: 1 16:11:47 -183.298539 13.831146 BFGS: 2 16:11:47 -185.795685 4.114095 BFGS: 3 16:11:47 -185.517439 9.361277 BFGS: 4 16:11:47 -186.167782 1.595603 BFGS: 5 16:11:48 -186.161869 2.989475 BFGS: 6 16:11:48 -186.335711 0.940555 BFGS: 7 16:11:48 -186.381621 1.776278 BFGS: 8 16:11:48 -186.456611 0.591298 BFGS: 9 16:11:48 -186.485453 0.580456 BFGS: 10 16:11:48 -186.504772 0.944748 BFGS: 11 16:11:48 -186.527718 0.317586 BFGS: 12 16:11:48 -186.600560 1.056591 BFGS: 13 16:11:48 -186.732206 1.161863 BFGS: 14 16:11:48 -186.831946 1.487627 BFGS: 15 16:11:48 -186.864600 1.761288 BFGS: 16 16:11:48 -186.934613 1.520927 BFGS: 17 16:11:48 -187.081309 1.032178 BFGS: 18 16:11:48 -187.189858 0.623435 BFGS: 19 16:11:48 -187.207885 1.258733 BFGS: 20 16:11:48 -187.240738 0.413041 BFGS: 21 16:11:48 -187.256321 0.251085 BFGS: 22 16:11:49 -187.268836 0.597015 BFGS: 23 16:11:49 -187.291187 0.454249 BFGS: 24 16:11:49 -187.332059 0.841364 BFGS: 25 16:11:49 -187.345428 0.472978 BFGS: 26 16:11:49 -187.355591 0.357279 BFGS: 27 16:11:49 -187.378095 0.955597 BFGS: 28 16:11:49 -187.399162 0.833967 BFGS: 29 16:11:49 -187.455047 0.822887 BFGS: 30 16:11:49 -187.489498 0.660173 BFGS: 31 16:11:50 -187.503918 0.510640 BFGS: 32 16:11:50 -187.511437 1.128287 BFGS: 33 16:11:51 -187.502136 0.745473 BFGS: 34 16:11:51 -187.513813 0.877235 BFGS: 35 16:11:51 -187.517241 1.249514 BFGS: 36 16:11:52 -187.520364 0.228629 BFGS: 37 16:11:52 -187.522604 0.413659 BFGS: 38 16:11:52 -187.537514 1.032956 BFGS: 39 16:11:52 -187.559907 1.073512 BFGS: 40 16:11:52 -187.585338 1.090627 BFGS: 41 16:11:53 -187.611788 1.076305 BFGS: 42 16:11:53 -187.637350 1.055803 BFGS: 43 16:11:53 -187.666355 1.025946 BFGS: 44 16:11:53 -187.694813 0.998769 BFGS: 45 16:11:53 -187.715136 0.969932 BFGS: 46 16:11:53 -187.729734 0.932724 BFGS: 47 16:11:54 -187.739691 0.894595 BFGS: 48 16:11:54 -187.748570 0.563762 BFGS: 49 16:11:54 -187.753486 0.586457 BFGS: 50 16:11:54 -187.760723 0.565728 BFGS: 51 16:11:55 -187.764818 1.179278 BFGS: 52 16:11:55 -187.769076 0.491732 BFGS: 53 16:11:55 -187.775165 0.326590 BFGS: 54 16:11:55 -187.776981 0.976063 BFGS: 55 16:11:56 -187.763697 0.563422 BFGS: 56 16:11:56 -187.777286 0.332292 BFGS: 57 16:11:56 -187.779162 0.343650 BFGS: 58 16:11:56 -187.784660 0.555930 BFGS: 59 16:11:57 -187.789627 0.332815 BFGS: 60 16:11:57 -187.798187 0.269613 BFGS: 61 16:11:57 -187.810677 0.270489 BFGS: 62 16:11:58 -187.821849 0.766189 BFGS: 63 16:11:58 -187.831400 0.722752 BFGS: 64 16:11:58 -187.841517 0.902891 BFGS: 65 16:11:58 -187.850889 0.613154 BFGS: 66 16:11:59 -187.860361 0.947093 BFGS: 67 16:11:59 -187.869076 0.460195 BFGS: 68 16:11:59 -187.876716 0.492061 BFGS: 69 16:11:59 -187.883222 0.333245 BFGS: 70 16:11:59 -187.888713 0.343226 BFGS: 71 16:12:00 -187.893401 0.354937 BFGS: 72 16:12:00 -187.896690 0.270974 BFGS: 73 16:12:00 -187.899830 0.631810 BFGS: 74 16:12:00 -187.901931 0.643327 BFGS: 75 16:12:01 -187.904580 0.964743 BFGS: 76 16:12:01 -187.910172 0.170644 BFGS: 77 16:12:01 -187.917960 0.344438 BFGS: 78 16:12:02 -187.922641 0.366375 BFGS: 79 16:12:02 -187.927147 0.410821 BFGS: 80 16:12:03 -187.939983 1.194814 BFGS: 81 16:12:03 -187.955498 1.117275 BFGS: 82 16:12:03 -187.970286 1.124244 BFGS: 83 16:12:03 -187.980319 0.915552 BFGS: 84 16:12:03 -187.989713 0.884492 BFGS: 85 16:12:03 -187.998890 0.877820 BFGS: 86 16:12:03 -188.011341 0.879362 BFGS: 87 16:12:03 -188.025567 0.884144 BFGS: 88 16:12:03 -188.034571 0.890926 BFGS: 89 16:12:04 -188.043468 0.896413 BFGS: 90 16:12:04 -188.052235 0.902184 BFGS: 91 16:12:04 -188.060894 0.907781 BFGS: 92 16:12:04 -188.069445 0.913236 BFGS: 93 16:12:04 -188.077888 0.918486 BFGS: 94 16:12:04 -188.086221 0.923517 BFGS: 95 16:12:04 -188.094442 0.928320 BFGS: 96 16:12:04 -188.107651 0.932897 BFGS: 97 16:12:04 -188.115594 0.938733 BFGS: 98 16:12:05 -188.123489 0.943426 BFGS: 99 16:12:05 -188.131272 0.947771 BFGS: 100 16:12:05 -188.138940 0.951639 BFGS: 101 16:12:05 -188.146475 0.955208 BFGS: 102 16:12:05 -188.153870 0.958490 BFGS: 103 16:12:05 -188.161116 0.961524 BFGS: 104 16:12:05 -188.168205 0.964313 BFGS: 105 16:12:05 -188.179429 0.966859 BFGS: 106 16:12:05 -188.186873 0.970177 BFGS: 107 16:12:05 -188.193554 0.971944 BFGS: 108 16:12:06 -188.200023 0.974142 BFGS: 109 16:12:06 -188.206341 0.975696 BFGS: 110 16:12:06 -188.212437 0.977080 BFGS: 111 16:12:06 -188.218334 0.977994 BFGS: 112 16:12:06 -188.226609 0.978534 BFGS: 113 16:12:06 -188.231992 0.979344 BFGS: 114 16:12:06 -188.237254 0.978574 BFGS: 115 16:12:06 -188.242263 0.977939 BFGS: 116 16:12:06 -188.247063 0.976011 BFGS: 117 16:12:06 -188.251600 0.973383 BFGS: 118 16:12:07 -188.255888 0.969231 BFGS: 119 16:12:07 -188.259899 0.963471 BFGS: 120 16:12:07 -188.263636 0.955046 BFGS: 121 16:12:07 -188.267081 0.942779 BFGS: 122 16:12:07 -188.270232 0.923526 BFGS: 123 16:12:08 -188.273074 0.890004 BFGS: 124 16:12:08 -188.275605 0.813719 BFGS: 125 16:12:08 -188.277797 0.387464 BFGS: 126 16:12:08 -188.278736 0.783288 BFGS: 127 16:12:08 -188.279485 0.746181 BFGS: 128 16:12:09 -188.281946 0.710326 BFGS: 129 16:12:09 -188.280318 1.110573 BFGS: 130 16:12:09 -188.280520 0.582087 BFGS: 131 16:12:10 -188.280519 1.067645 BFGS: 132 16:12:10 -188.280725 0.281969 BFGS: 133 16:12:10 -188.280784 0.533667 BFGS: 134 16:12:11 -188.280960 0.657000 BFGS: 135 16:12:11 -188.282574 0.616048 BFGS: 136 16:12:11 -188.283512 0.580788 BFGS: 137 16:12:11 -188.283743 0.382178 BFGS: 138 16:12:11 -188.285114 0.358484 BFGS: 139 16:12:11 -188.288994 0.318839 BFGS: 140 16:12:12 -188.292459 0.296159 BFGS: 141 16:12:12 -188.295566 0.280117 BFGS: 142 16:12:13 -188.298272 0.268686 BFGS: 143 16:12:13 -188.300622 0.259707 BFGS: 144 16:12:13 -188.304278 0.250671 BFGS: 145 16:12:14 -188.304176 0.242814 BFGS: 146 16:12:14 -188.305442 0.237023 BFGS: 147 16:12:15 -188.310987 0.228352 BFGS: 148 16:12:15 -188.309785 0.225500 BFGS: 149 16:12:15 -188.312127 0.228443 BFGS: 150 16:12:15 -188.311752 0.242619 BFGS: 151 16:12:15 -188.314129 0.362695 BFGS: 152 16:12:16 -188.314633 0.519349 BFGS: 153 16:12:16 -188.314228 0.833051 BFGS: 154 16:12:17 -188.312915 0.357748 BFGS: 155 16:12:17 -188.313608 0.361250 BFGS: 156 16:12:17 -188.316434 0.346283 BFGS: 157 16:12:17 -188.318646 0.294031 BFGS: 158 16:12:18 -188.319562 0.255669 BFGS: 159 16:12:18 -188.320476 0.252455 BFGS: 160 16:12:19 -188.321551 0.268501 BFGS: 161 16:12:19 -188.322605 0.293845 BFGS: 162 16:12:19 -188.321801 0.317007 BFGS: 163 16:12:20 -188.322190 0.348107 BFGS: 164 16:12:20 -188.323318 0.336293 BFGS: 165 16:12:21 -188.324676 0.335090 BFGS: 166 16:12:21 -188.328455 0.372921 BFGS: 167 16:12:21 -188.331097 0.490752 BFGS: 168 16:12:21 -188.333173 0.810488 BFGS: 169 16:12:22 -188.334347 0.807251 BFGS: 170 16:12:22 -188.336074 0.934951 BFGS: 171 16:12:23 -188.336806 0.879447 BFGS: 172 16:12:23 -188.337400 0.956832 BFGS: 173 16:12:23 -188.337961 0.977739 BFGS: 174 16:12:23 -188.338623 1.012573 BFGS: 175 16:12:24 -188.339432 1.020594 BFGS: 176 16:12:24 -188.340414 1.035757 BFGS: 177 16:12:24 -188.348104 1.032088 BFGS: 178 16:12:24 -188.349203 1.028677 BFGS: 179 16:12:25 -188.350490 1.032617 BFGS: 180 16:12:25 -188.351868 1.010249 BFGS: 181 16:12:26 -188.353315 1.034344 BFGS: 182 16:12:26 -188.354693 0.887950 BFGS: 183 16:12:26 -188.356151 0.522958 BFGS: 184 16:12:26 -188.357090 0.809216 BFGS: 185 16:12:26 -188.360647 0.294739 BFGS: 186 16:12:26 -188.361196 0.259623 BFGS: 187 16:12:27 -188.361253 0.806011 BFGS: 188 16:12:27 -188.361897 0.722293 BFGS: 189 16:12:27 -188.362302 0.189866 BFGS: 190 16:12:28 -188.363037 0.186200 BFGS: 191 16:12:28 -188.364283 0.232939 BFGS: 192 16:12:28 -188.365996 0.290578 BFGS: 193 16:12:28 -188.368702 0.373733 BFGS: 194 16:12:29 -188.374581 0.437009 BFGS: 195 16:12:29 -188.377631 0.476881 BFGS: 196 16:12:29 -188.378728 0.513954 BFGS: 197 16:12:30 -188.381533 0.548260 BFGS: 198 16:12:30 -188.384082 0.587491 BFGS: 199 16:12:30 -188.386337 0.634105 BFGS: 200 16:12:30 -188.388617 0.692658 BFGS: 201 16:12:31 -188.390288 0.735266 BFGS: 202 16:12:31 -188.392426 0.792561 BFGS: 203 16:12:31 -188.394054 0.800513 BFGS: 204 16:12:32 -188.396060 0.783563 BFGS: 205 16:12:32 -188.397881 0.589143 BFGS: 206 16:12:32 -188.399598 0.367503 BFGS: 207 16:12:32 -188.401372 0.289830 BFGS: 208 16:12:33 -188.403072 0.252995 BFGS: 209 16:12:33 -188.397963 0.233397 BFGS: 210 16:12:33 -188.399844 0.226979 BFGS: 211 16:12:33 -188.402261 0.232380 BFGS: 212 16:12:33 -188.404546 0.229166 BFGS: 213 16:12:33 -188.408469 0.239691 BFGS: 214 16:12:33 -188.410792 0.235179 BFGS: 215 16:12:33 -188.413448 0.243015 BFGS: 216 16:12:33 -188.414242 0.243747 BFGS: 217 16:12:34 -188.416877 0.245581 BFGS: 218 16:12:34 -188.419625 0.249507 BFGS: 219 16:12:34 -188.422364 0.250782 BFGS: 220 16:12:34 -188.425151 0.253908 BFGS: 221 16:12:34 -188.427904 0.254599 BFGS: 222 16:12:34 -188.430669 0.256845 BFGS: 223 16:12:34 -188.433389 0.257378 BFGS: 224 16:12:34 -188.433218 0.260183 BFGS: 225 16:12:34 -188.432641 0.256885 BFGS: 226 16:12:34 -188.435136 0.258544 BFGS: 227 16:12:34 -188.440903 0.259753 BFGS: 228 16:12:34 -188.443201 0.258962 BFGS: 229 16:12:34 -188.445619 0.267175 BFGS: 230 16:12:35 -188.447832 0.257084 BFGS: 231 16:12:35 -188.450261 0.277092 BFGS: 232 16:12:35 -188.452269 0.257943 BFGS: 233 16:12:35 -188.454449 0.268660 BFGS: 234 16:12:35 -188.456369 0.257762 BFGS: 235 16:12:35 -188.458293 0.257366 BFGS: 236 16:12:35 -188.460073 0.248131 BFGS: 237 16:12:35 -188.461807 0.242114 BFGS: 238 16:12:35 -188.463438 0.230593 BFGS: 239 16:12:35 -188.465023 0.219828 BFGS: 240 16:12:36 -188.466534 0.204147 BFGS: 241 16:12:36 -188.468034 0.190961 BFGS: 242 16:12:36 -188.469512 0.222541 BFGS: 243 16:12:36 -188.470290 0.369212 BFGS: 244 16:12:36 -188.470890 0.978403 BFGS: 245 16:12:36 -188.471607 0.435593 BFGS: 246 16:12:36 -188.471965 0.427534 BFGS: 247 16:12:36 -188.472165 0.649318 BFGS: 248 16:12:36 -188.472315 0.597687 BFGS: 249 16:12:37 -188.471770 0.554069 BFGS: 250 16:12:37 -188.472814 0.297384 BFGS: 251 16:12:37 -188.472647 0.441806 BFGS: 252 16:12:37 -188.472946 0.431380 BFGS: 253 16:12:37 -188.471393 0.530286 BFGS: 254 16:12:37 -188.473158 0.473070 BFGS: 255 16:12:37 -188.472484 0.506278 BFGS: 256 16:12:37 -188.473357 0.592449 BFGS: 257 16:12:37 -188.468502 0.542223 BFGS: 258 16:12:37 -188.470064 0.498322 BFGS: 259 16:12:38 -188.469205 0.547702 BFGS: 260 16:12:38 -188.470559 0.734065 BFGS: 261 16:12:38 -188.468552 0.578780 BFGS: 262 16:12:38 -188.470268 0.546809 BFGS: 263 16:12:38 -188.469436 0.586618 BFGS: 264 16:12:38 -188.471031 0.865228 BFGS: 265 16:12:38 -188.468375 0.632615 BFGS: 266 16:12:38 -188.470356 0.616926 BFGS: 267 16:12:38 -188.469491 0.626047 BFGS: 268 16:12:38 -188.471451 0.819466 BFGS: 269 16:12:39 -188.468433 0.651225 BFGS: 270 16:12:39 -188.470422 0.638468 BFGS: 271 16:12:39 -188.469699 0.651058 BFGS: 272 16:12:39 -188.471794 0.538906 BFGS: 273 16:12:39 -188.471213 0.641057 BFGS: 274 16:12:39 -188.471683 0.614643 BFGS: 275 16:12:39 -188.469149 0.631827 BFGS: 276 16:12:39 -188.470865 0.617859 BFGS: 277 16:12:39 -188.469901 0.662032 BFGS: 278 16:12:39 -188.472127 0.534802 BFGS: 279 16:12:40 -188.471791 0.689768 BFGS: 280 16:12:40 -188.472311 0.753601 BFGS: 281 16:12:40 -188.469105 0.698022 BFGS: 282 16:12:41 -188.470946 0.686943 BFGS: 283 16:12:41 -188.472025 0.738615 BFGS: 284 16:12:41 -188.474385 0.687051 BFGS: 285 16:12:41 -188.474607 0.742800 BFGS: 286 16:12:42 -188.474790 0.697276 BFGS: 287 16:12:42 -188.475009 0.703383 BFGS: 288 16:12:42 -188.472951 0.709312 BFGS: 289 16:12:43 -188.474479 0.694297 BFGS: 290 16:12:43 -188.470588 0.723593 BFGS: 291 16:12:43 -188.476195 0.493009 BFGS: 292 16:12:43 -188.476192 0.786417 BFGS: 293 16:12:43 -188.476918 0.833224 BFGS: 294 16:12:44 -188.476556 0.894258 BFGS: 295 16:12:44 -188.477546 0.803605 BFGS: 296 16:12:44 -188.479358 0.829000 BFGS: 297 16:12:44 -188.481308 0.662188 BFGS: 298 16:12:45 -188.482471 0.150236 BFGS: 299 16:12:45 -188.483686 0.184731 BFGS: 300 16:12:46 -188.485106 0.244617 BFGS: 301 16:12:46 -188.486495 0.296568 BFGS: 302 16:12:46 -188.487893 0.338647 BFGS: 303 16:12:46 -188.488265 0.369354 BFGS: 304 16:12:46 -188.489476 0.389372 BFGS: 305 16:12:47 -188.490537 0.401933 BFGS: 306 16:12:47 -188.491670 0.410738 BFGS: 307 16:12:47 -188.492407 0.414442 BFGS: 308 16:12:47 -188.493430 0.411040 BFGS: 309 16:12:48 -188.495712 0.402037 BFGS: 310 16:12:48 -188.496521 0.387913 BFGS: 311 16:12:48 -188.497623 0.358249 BFGS: 312 16:12:49 -188.498569 0.334443 BFGS: 313 16:12:49 -188.500027 0.298507 BFGS: 314 16:12:49 -188.500868 0.261188 BFGS: 315 16:12:49 -188.501522 0.239425 BFGS: 316 16:12:50 -188.502327 0.243976 BFGS: 317 16:12:50 -188.502572 0.225647 BFGS: 318 16:12:50 -188.503594 0.205844 BFGS: 319 16:12:51 -188.504728 0.198041 BFGS: 320 16:12:51 -188.504798 0.338956 BFGS: 321 16:12:51 -188.505640 0.316521 BFGS: 322 16:12:52 -188.506020 0.149995 BFGS: 323 16:12:52 -188.505537 0.468928 BFGS: 324 16:12:52 -188.506557 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-188.501256 0.932355 BFGS: 7327 16:19:29 -188.454134 1.010567 BFGS: 7328 16:19:29 -188.491468 0.909158 BFGS: 7329 16:19:29 -188.460352 1.100836 BFGS: 7330 16:19:29 -188.501247 0.932342 BFGS: 7331 16:19:29 -188.454086 1.010663 BFGS: 7332 16:19:29 -188.491455 0.909162 BFGS: 7333 16:19:29 -188.460306 1.100952 BFGS: 7334 16:19:29 -188.501238 0.932329 BFGS: 7335 16:19:29 -188.454039 1.010759 BFGS: 7336 16:19:29 -188.491442 0.909166 BFGS: 7337 16:19:29 -188.460260 1.101068 BFGS: 7338 16:19:30 -188.501230 0.932317 BFGS: 7339 16:19:30 -188.453992 1.010854 BFGS: 7340 16:19:30 -188.491429 0.909169 BFGS: 7341 16:19:30 -188.460214 1.101184 BFGS: 7342 16:19:30 -188.501221 0.932304 BFGS: 7343 16:19:30 -188.453945 1.010950 BFGS: 7344 16:19:30 -188.491416 0.909173 BFGS: 7345 16:19:30 -188.460168 1.101300 BFGS: 7346 16:19:30 -188.501212 0.932291 BFGS: 7347 16:19:30 -188.453898 1.011046 BFGS: 7348 16:19:30 -188.491403 0.909177 BFGS: 7349 16:19:30 -188.460121 1.101416 BFGS: 7350 16:19:30 -188.501203 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-188.453282 1.012296 BFGS: 7400 16:19:32 -188.491234 0.909230 BFGS: 7401 16:19:32 -188.459518 1.102930 BFGS: 7402 16:19:32 -188.501089 0.932115 BFGS: 7403 16:19:33 -188.453234 1.012392 BFGS: 7404 16:19:33 -188.491221 0.909234 BFGS: 7405 16:19:33 -188.459472 1.103046 BFGS: 7406 16:19:33 -188.501080 0.932102 BFGS: 7407 16:19:33 -188.453187 1.012489 BFGS: 7408 16:19:33 -188.491208 0.909239 BFGS: 7409 16:19:33 -188.459425 1.103163 BFGS: 7410 16:19:33 -188.501071 0.932090 BFGS: 7411 16:19:33 -188.453139 1.012585 BFGS: 7412 16:19:33 -188.491195 0.909243 BFGS: 7413 16:19:33 -188.459378 1.103280 BFGS: 7414 16:19:33 -188.501062 0.932078 BFGS: 7415 16:19:33 -188.453092 1.012682 BFGS: 7416 16:19:33 -188.491182 0.909247 BFGS: 7417 16:19:33 -188.459332 1.103397 BFGS: 7418 16:19:33 -188.501053 0.932065 BFGS: 7419 16:19:33 -188.453044 1.012779 BFGS: 7420 16:19:33 -188.491169 0.909252 BFGS: 7421 16:19:33 -188.459285 1.103513 BFGS: 7422 16:19:33 -188.501044 0.932053 BFGS: 7423 16:19:33 -188.452997 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-188.489077 0.910436 BFGS: 8057 16:20:02 -188.451625 1.122441 BFGS: 8058 16:20:02 -188.499597 0.930367 BFGS: 8059 16:20:03 -188.445217 1.028718 BFGS: 8060 16:20:03 -188.489064 0.910446 BFGS: 8061 16:20:03 -188.451575 1.122562 BFGS: 8062 16:20:03 -188.499588 0.930358 BFGS: 8063 16:20:03 -188.445167 1.028820 BFGS: 8064 16:20:03 -188.489051 0.910457 BFGS: 8065 16:20:03 -188.451526 1.122683 BFGS: 8066 16:20:03 -188.499578 0.930350 BFGS: 8067 16:20:03 -188.445117 1.028922 BFGS: 8068 16:20:03 -188.489038 0.910467 BFGS: 8069 16:20:03 -188.451476 1.122804 BFGS: 8070 16:20:03 -188.499569 0.930341 BFGS: 8071 16:20:03 -188.445067 1.029024 BFGS: 8072 16:20:03 -188.489024 0.910477 BFGS: 8073 16:20:03 -188.451427 1.122925 BFGS: 8074 16:20:03 -188.499560 0.930333 BFGS: 8075 16:20:03 -188.445017 1.029126 BFGS: 8076 16:20:03 -188.489011 0.910487 BFGS: 8077 16:20:03 -188.451377 1.123046 BFGS: 8078 16:20:03 -188.499550 0.930325 BFGS: 8079 16:20:03 -188.444967 1.029229 BFGS: 8080 16:20:03 -188.488998 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8105 16:20:05 -188.451029 1.123894 BFGS: 8106 16:20:05 -188.499485 0.930268 BFGS: 8107 16:20:05 -188.444616 1.029945 BFGS: 8108 16:20:05 -188.488905 0.910571 BFGS: 8109 16:20:05 -188.450980 1.124015 BFGS: 8110 16:20:05 -188.499476 0.930260 BFGS: 8111 16:20:05 -188.444566 1.030048 BFGS: 8112 16:20:05 -188.488892 0.910582 BFGS: 8113 16:20:05 -188.450930 1.124136 BFGS: 8114 16:20:05 -188.499466 0.930251 BFGS: 8115 16:20:05 -188.444515 1.030150 BFGS: 8116 16:20:05 -188.488879 0.910592 BFGS: 8117 16:20:05 -188.450880 1.124258 BFGS: 8118 16:20:05 -188.499457 0.930244 BFGS: 8119 16:20:05 -188.444465 1.030253 BFGS: 8120 16:20:05 -188.488866 0.910603 BFGS: 8121 16:20:05 -188.450830 1.124379 BFGS: 8122 16:20:05 -188.499448 0.930236 BFGS: 8123 16:20:05 -188.444415 1.030356 BFGS: 8124 16:20:05 -188.488853 0.910614 BFGS: 8125 16:20:06 -188.450781 1.124500 BFGS: 8126 16:20:06 -188.499438 0.930228 BFGS: 8127 16:20:06 -188.444365 1.030458 BFGS: 8128 16:20:06 -188.488839 0.910624 BFGS: 8129 16:20:06 -188.450731 1.124621 BFGS: 8130 16:20:06 -188.499429 0.930220 BFGS: 8131 16:20:06 -188.444315 1.030561 BFGS: 8132 16:20:06 -188.488826 0.910635 BFGS: 8133 16:20:06 -188.450681 1.124743 BFGS: 8134 16:20:06 -188.499420 0.930212 BFGS: 8135 16:20:06 -188.444264 1.030663 BFGS: 8136 16:20:06 -188.488813 0.910646 BFGS: 8137 16:20:06 -188.450631 1.124864 BFGS: 8138 16:20:06 -188.499410 0.930204 BFGS: 8139 16:20:06 -188.444214 1.030766 BFGS: 8140 16:20:06 -188.488800 0.910657 BFGS: 8141 16:20:06 -188.450581 1.124986 BFGS: 8142 16:20:06 -188.499401 0.930196 BFGS: 8143 16:20:06 -188.444164 1.030869 BFGS: 8144 16:20:06 -188.488787 0.910668 BFGS: 8145 16:20:06 -188.450531 1.125107 BFGS: 8146 16:20:06 -188.499392 0.930189 BFGS: 8147 16:20:07 -188.444113 1.030972 BFGS: 8148 16:20:07 -188.488773 0.910679 BFGS: 8149 16:20:07 -188.450481 1.125228 BFGS: 8150 16:20:07 -188.499382 0.930181 BFGS: 8151 16:20:07 -188.444063 1.031074 BFGS: 8152 16:20:07 -188.488760 0.910690 BFGS: 8153 16:20:07 -188.450432 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-188.499260 0.930083 BFGS: 8203 16:20:09 -188.443408 1.032412 BFGS: 8204 16:20:09 -188.488589 0.910834 BFGS: 8205 16:20:09 -188.449781 1.126931 BFGS: 8206 16:20:09 -188.499251 0.930076 BFGS: 8207 16:20:09 -188.443358 1.032515 BFGS: 8208 16:20:09 -188.488575 0.910845 BFGS: 8209 16:20:09 -188.449731 1.127052 BFGS: 8210 16:20:09 -188.499242 0.930069 BFGS: 8211 16:20:09 -188.443307 1.032618 BFGS: 8212 16:20:10 -188.488562 0.910857 BFGS: 8213 16:20:10 -188.449681 1.127174 BFGS: 8214 16:20:10 -188.499232 0.930062 BFGS: 8215 16:20:10 -188.443257 1.032722 BFGS: 8216 16:20:10 -188.488549 0.910868 BFGS: 8217 16:20:10 -188.449631 1.127296 BFGS: 8218 16:20:10 -188.499223 0.930054 BFGS: 8219 16:20:10 -188.443206 1.032825 BFGS: 8220 16:20:10 -188.488536 0.910880 BFGS: 8221 16:20:10 -188.449581 1.127418 BFGS: 8222 16:20:10 -188.499213 0.930047 BFGS: 8223 16:20:10 -188.443156 1.032928 BFGS: 8224 16:20:10 -188.488523 0.910891 BFGS: 8225 16:20:10 -188.449531 1.127540 BFGS: 8226 16:20:10 -188.499204 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0.911335 BFGS: 8373 16:20:17 -188.447665 1.132060 BFGS: 8374 16:20:17 -188.498854 0.929802 BFGS: 8375 16:20:17 -188.441230 1.036866 BFGS: 8376 16:20:17 -188.488021 0.911348 BFGS: 8377 16:20:17 -188.447614 1.132182 BFGS: 8378 16:20:17 -188.498845 0.929796 BFGS: 8379 16:20:17 -188.441179 1.036970 BFGS: 8380 16:20:17 -188.488008 0.911360 BFGS: 8381 16:20:17 -188.447563 1.132305 BFGS: 8382 16:20:17 -188.498835 0.929790 BFGS: 8383 16:20:17 -188.441129 1.037074 BFGS: 8384 16:20:17 -188.487995 0.911373 BFGS: 8385 16:20:17 -188.447513 1.132427 BFGS: 8386 16:20:17 -188.498826 0.929784 BFGS: 8387 16:20:18 -188.441078 1.037178 BFGS: 8388 16:20:18 -188.487982 0.911385 BFGS: 8389 16:20:18 -188.447462 1.132550 BFGS: 8390 16:20:18 -188.498817 0.929779 BFGS: 8391 16:20:18 -188.441027 1.037282 BFGS: 8392 16:20:18 -188.487969 0.911398 BFGS: 8393 16:20:18 -188.447411 1.132673 BFGS: 8394 16:20:18 -188.498807 0.929773 BFGS: 8395 16:20:18 -188.440976 1.037386 BFGS: 8396 16:20:18 -188.487956 0.911411 BFGS: 8397 16:20:18 -188.447360 1.132795 BFGS: 8398 16:20:18 -188.498798 0.929767 BFGS: 8399 16:20:18 -188.440925 1.037490 BFGS: 8400 16:20:18 -188.487942 0.911423 BFGS: 8401 16:20:18 -188.447310 1.132918 BFGS: 8402 16:20:18 -188.498788 0.929762 BFGS: 8403 16:20:18 -188.440874 1.037595 BFGS: 8404 16:20:18 -188.487929 0.911436 BFGS: 8405 16:20:18 -188.447259 1.133041 BFGS: 8406 16:20:18 -188.498779 0.929756 BFGS: 8407 16:20:18 -188.440823 1.037699 BFGS: 8408 16:20:18 -188.487916 0.911449 BFGS: 8409 16:20:19 -188.447208 1.133163 BFGS: 8410 16:20:19 -188.498769 0.929751 BFGS: 8411 16:20:19 -188.440772 1.037803 BFGS: 8412 16:20:19 -188.487903 0.911462 BFGS: 8413 16:20:19 -188.447157 1.133286 BFGS: 8414 16:20:19 -188.498760 0.929745 BFGS: 8415 16:20:19 -188.440721 1.037907 BFGS: 8416 16:20:19 -188.487890 0.911475 BFGS: 8417 16:20:19 -188.447106 1.133409 BFGS: 8418 16:20:19 -188.498750 0.929740 BFGS: 8419 16:20:19 -188.440670 1.038012 BFGS: 8420 16:20:19 -188.487877 0.911487 BFGS: 8421 16:20:19 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-188.498569 0.929644 BFGS: 8495 16:20:22 -188.439701 1.039996 BFGS: 8496 16:20:23 -188.487627 0.911736 BFGS: 8497 16:20:23 -188.446087 1.135866 BFGS: 8498 16:20:23 -188.498560 0.929639 BFGS: 8499 16:20:23 -188.439650 1.040101 BFGS: 8500 16:20:23 -188.487614 0.911750 BFGS: 8501 16:20:23 -188.446035 1.135989 BFGS: 8502 16:20:23 -188.498550 0.929635 BFGS: 8503 16:20:23 -188.439598 1.040206 BFGS: 8504 16:20:23 -188.487600 0.911763 BFGS: 8505 16:20:23 -188.445984 1.136112 BFGS: 8506 16:20:23 -188.498540 0.929630 BFGS: 8507 16:20:23 -188.439547 1.040310 BFGS: 8508 16:20:23 -188.487587 0.911776 BFGS: 8509 16:20:23 -188.445933 1.136236 BFGS: 8510 16:20:23 -188.498531 0.929625 BFGS: 8511 16:20:23 -188.439496 1.040415 BFGS: 8512 16:20:23 -188.487574 0.911790 BFGS: 8513 16:20:23 -188.445882 1.136359 BFGS: 8514 16:20:23 -188.498521 0.929621 BFGS: 8515 16:20:23 -188.439445 1.040520 BFGS: 8516 16:20:23 -188.487561 0.911803 BFGS: 8517 16:20:23 -188.445831 1.136482 BFGS: 8518 16:20:24 -188.498512 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-188.438779 1.041883 BFGS: 8568 16:20:26 -188.487390 0.911981 BFGS: 8569 16:20:26 -188.445164 1.138084 BFGS: 8570 16:20:26 -188.498387 0.929561 BFGS: 8571 16:20:26 -188.438728 1.041988 BFGS: 8572 16:20:26 -188.487377 0.911995 BFGS: 8573 16:20:26 -188.445113 1.138208 BFGS: 8574 16:20:26 -188.498378 0.929557 BFGS: 8575 16:20:26 -188.438677 1.042093 BFGS: 8576 16:20:26 -188.487364 0.912008 BFGS: 8577 16:20:26 -188.445061 1.138331 BFGS: 8578 16:20:26 -188.498368 0.929553 BFGS: 8579 16:20:26 -188.438626 1.042198 BFGS: 8580 16:20:26 -188.487351 0.912022 BFGS: 8581 16:20:26 -188.445010 1.138454 BFGS: 8582 16:20:26 -188.498359 0.929549 BFGS: 8583 16:20:27 -188.438574 1.042303 BFGS: 8584 16:20:27 -188.487338 0.912036 BFGS: 8585 16:20:27 -188.444959 1.138578 BFGS: 8586 16:20:27 -188.498349 0.929546 BFGS: 8587 16:20:27 -188.438523 1.042408 BFGS: 8588 16:20:27 -188.487325 0.912050 BFGS: 8589 16:20:27 -188.444907 1.138701 BFGS: 8590 16:20:27 -188.498340 0.929542 BFGS: 8591 16:20:27 -188.438472 1.042513 BFGS: 8592 16:20:27 -188.487312 0.912064 BFGS: 8593 16:20:27 -188.444856 1.138825 BFGS: 8594 16:20:27 -188.498330 0.929538 BFGS: 8595 16:20:27 -188.438420 1.042618 BFGS: 8596 16:20:27 -188.487298 0.912078 BFGS: 8597 16:20:27 -188.444804 1.138948 BFGS: 8598 16:20:27 -188.498320 0.929534 BFGS: 8599 16:20:27 -188.438369 1.042723 BFGS: 8600 16:20:27 -188.487285 0.912092 BFGS: 8601 16:20:27 -188.444753 1.139072 BFGS: 8602 16:20:27 -188.498311 0.929531 BFGS: 8603 16:20:27 -188.438318 1.042829 BFGS: 8604 16:20:27 -188.487272 0.912106 BFGS: 8605 16:20:28 -188.444701 1.139195 BFGS: 8606 16:20:28 -188.498301 0.929527 BFGS: 8607 16:20:28 -188.438266 1.042934 BFGS: 8608 16:20:28 -188.487259 0.912120 BFGS: 8609 16:20:28 -188.444650 1.139319 BFGS: 8610 16:20:28 -188.498292 0.929523 BFGS: 8611 16:20:28 -188.438215 1.043039 BFGS: 8612 16:20:28 -188.487246 0.912134 BFGS: 8613 16:20:28 -188.444598 1.139442 BFGS: 8614 16:20:28 -188.498282 0.929520 BFGS: 8615 16:20:28 -188.438164 1.043144 BFGS: 8616 16:20:28 -188.487233 0.912148 BFGS: 8617 16:20:28 -188.444547 1.139566 BFGS: 8618 16:20:28 -188.498272 0.929516 BFGS: 8619 16:20:28 -188.438112 1.043249 BFGS: 8620 16:20:28 -188.487220 0.912162 BFGS: 8621 16:20:28 -188.444495 1.139690 BFGS: 8622 16:20:28 -188.498263 0.929513 BFGS: 8623 16:20:28 -188.438061 1.043354 BFGS: 8624 16:20:28 -188.487207 0.912177 BFGS: 8625 16:20:28 -188.444444 1.139813 BFGS: 8626 16:20:28 -188.498253 0.929509 BFGS: 8627 16:20:29 -188.438010 1.043460 BFGS: 8628 16:20:29 -188.487194 0.912191 BFGS: 8629 16:20:29 -188.444392 1.139937 BFGS: 8630 16:20:29 -188.498244 0.929506 BFGS: 8631 16:20:29 -188.437958 1.043565 BFGS: 8632 16:20:29 -188.487181 0.912205 BFGS: 8633 16:20:29 -188.444341 1.140060 BFGS: 8634 16:20:29 -188.498234 0.929502 BFGS: 8635 16:20:29 -188.437907 1.043670 BFGS: 8636 16:20:29 -188.487167 0.912219 BFGS: 8637 16:20:29 -188.444289 1.140184 BFGS: 8638 16:20:29 -188.498224 0.929499 BFGS: 8639 16:20:29 -188.437855 1.043776 BFGS: 8640 16:20:29 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0.912319 BFGS: 8665 16:20:30 -188.443928 1.141050 BFGS: 8666 16:20:30 -188.498157 0.929477 BFGS: 8667 16:20:30 -188.437495 1.044513 BFGS: 8668 16:20:30 -188.487063 0.912334 BFGS: 8669 16:20:30 -188.443876 1.141174 BFGS: 8670 16:20:30 -188.498147 0.929474 BFGS: 8671 16:20:31 -188.437444 1.044619 BFGS: 8672 16:20:31 -188.487050 0.912348 BFGS: 8673 16:20:31 -188.443824 1.141298 BFGS: 8674 16:20:31 -188.498138 0.929471 BFGS: 8675 16:20:31 -188.437393 1.044724 BFGS: 8676 16:20:31 -188.487036 0.912363 BFGS: 8677 16:20:31 -188.443773 1.141422 BFGS: 8678 16:20:31 -188.498128 0.929468 BFGS: 8679 16:20:31 -188.437341 1.044830 BFGS: 8680 16:20:31 -188.487023 0.912377 BFGS: 8681 16:20:31 -188.443721 1.141546 BFGS: 8682 16:20:31 -188.498119 0.929465 BFGS: 8683 16:20:31 -188.437290 1.044935 BFGS: 8684 16:20:31 -188.487010 0.912392 BFGS: 8685 16:20:31 -188.443669 1.141669 BFGS: 8686 16:20:31 -188.498109 0.929462 BFGS: 8687 16:20:31 -188.437238 1.045041 BFGS: 8688 16:20:31 -188.486997 0.912406 BFGS: 8689 16:20:31 -188.443617 1.141793 BFGS: 8690 16:20:31 -188.498099 0.929459 BFGS: 8691 16:20:31 -188.437187 1.045146 BFGS: 8692 16:20:31 -188.486984 0.912421 BFGS: 8693 16:20:32 -188.443566 1.141917 BFGS: 8694 16:20:32 -188.498090 0.929456 BFGS: 8695 16:20:32 -188.437135 1.045252 BFGS: 8696 16:20:32 -188.486971 0.912435 BFGS: 8697 16:20:32 -188.443514 1.142041 BFGS: 8698 16:20:32 -188.498080 0.929453 BFGS: 8699 16:20:32 -188.437084 1.045357 BFGS: 8700 16:20:32 -188.486958 0.912450 BFGS: 8701 16:20:32 -188.443462 1.142165 BFGS: 8702 16:20:32 -188.498070 0.929451 BFGS: 8703 16:20:32 -188.437032 1.045463 BFGS: 8704 16:20:32 -188.486945 0.912465 BFGS: 8705 16:20:32 -188.443410 1.142289 BFGS: 8706 16:20:32 -188.498061 0.929448 BFGS: 8707 16:20:32 -188.436981 1.045568 BFGS: 8708 16:20:32 -188.486932 0.912479 BFGS: 8709 16:20:32 -188.443358 1.142413 BFGS: 8710 16:20:32 -188.498051 0.929445 BFGS: 8711 16:20:32 -188.436929 1.045674 BFGS: 8712 16:20:32 -188.486919 0.912494 BFGS: 8713 16:20:32 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1.143281 BFGS: 8738 16:20:34 -188.497984 0.929428 BFGS: 8739 16:20:34 -188.436568 1.046414 BFGS: 8740 16:20:34 -188.486827 0.912597 BFGS: 8741 16:20:34 -188.442943 1.143405 BFGS: 8742 16:20:34 -188.497974 0.929426 BFGS: 8743 16:20:34 -188.436517 1.046520 BFGS: 8744 16:20:34 -188.486814 0.912612 BFGS: 8745 16:20:34 -188.442891 1.143530 BFGS: 8746 16:20:34 -188.497964 0.929423 BFGS: 8747 16:20:34 -188.436465 1.046625 BFGS: 8748 16:20:34 -188.486801 0.912627 BFGS: 8749 16:20:34 -188.442839 1.143654 BFGS: 8750 16:20:34 -188.497955 0.929421 BFGS: 8751 16:20:34 -188.436413 1.046731 BFGS: 8752 16:20:34 -188.486788 0.912642 BFGS: 8753 16:20:34 -188.442788 1.143778 BFGS: 8754 16:20:34 -188.497945 0.929419 BFGS: 8755 16:20:34 -188.436362 1.046837 BFGS: 8756 16:20:34 -188.486775 0.912657 BFGS: 8757 16:20:34 -188.442736 1.143902 BFGS: 8758 16:20:35 -188.497935 0.929417 BFGS: 8759 16:20:35 -188.436310 1.046943 BFGS: 8760 16:20:35 -188.486762 0.912672 BFGS: 8761 16:20:35 -188.442684 1.144026 BFGS: 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-188.497867 0.929403 BFGS: 8787 16:20:36 -188.435949 1.047684 BFGS: 8788 16:20:36 -188.486670 0.912777 BFGS: 8789 16:20:36 -188.442319 1.144896 BFGS: 8790 16:20:36 -188.497858 0.929401 BFGS: 8791 16:20:36 -188.435897 1.047790 BFGS: 8792 16:20:36 -188.486657 0.912792 BFGS: 8793 16:20:36 -188.442267 1.145020 BFGS: 8794 16:20:36 -188.497848 0.929399 BFGS: 8795 16:20:36 -188.435845 1.047896 BFGS: 8796 16:20:36 -188.486644 0.912808 BFGS: 8797 16:20:36 -188.442215 1.145145 BFGS: 8798 16:20:36 -188.497838 0.929397 BFGS: 8799 16:20:36 -188.435794 1.048002 BFGS: 8800 16:20:36 -188.486631 0.912823 BFGS: 8801 16:20:36 -188.442163 1.145269 BFGS: 8802 16:20:37 -188.497829 0.929396 BFGS: 8803 16:20:37 -188.435742 1.048108 BFGS: 8804 16:20:37 -188.486618 0.912838 BFGS: 8805 16:20:37 -188.442111 1.145394 BFGS: 8806 16:20:37 -188.497819 0.929394 BFGS: 8807 16:20:37 -188.435690 1.048214 BFGS: 8808 16:20:37 -188.486605 0.912853 BFGS: 8809 16:20:37 -188.442059 1.145518 BFGS: 8810 16:20:37 -188.497809 0.929392 BFGS: 8811 16:20:37 -188.435639 1.048320 BFGS: 8812 16:20:37 -188.486592 0.912868 BFGS: 8813 16:20:37 -188.442006 1.145642 BFGS: 8814 16:20:37 -188.497800 0.929391 BFGS: 8815 16:20:37 -188.435587 1.048426 BFGS: 8816 16:20:37 -188.486579 0.912884 BFGS: 8817 16:20:37 -188.441954 1.145767 BFGS: 8818 16:20:37 -188.497790 0.929389 BFGS: 8819 16:20:37 -188.435535 1.048532 BFGS: 8820 16:20:37 -188.486566 0.912899 BFGS: 8821 16:20:37 -188.441902 1.145891 BFGS: 8822 16:20:37 -188.497780 0.929388 BFGS: 8823 16:20:37 -188.435483 1.048638 BFGS: 8824 16:20:38 -188.486553 0.912914 BFGS: 8825 16:20:38 -188.441850 1.146016 BFGS: 8826 16:20:38 -188.497771 0.929386 BFGS: 8827 16:20:38 -188.435432 1.048744 BFGS: 8828 16:20:38 -188.486540 0.912930 BFGS: 8829 16:20:38 -188.441798 1.146140 BFGS: 8830 16:20:38 -188.497761 0.929385 BFGS: 8831 16:20:38 -188.435380 1.048850 BFGS: 8832 16:20:38 -188.486527 0.912945 BFGS: 8833 16:20:38 -188.441745 1.146265 BFGS: 8834 16:20:38 -188.497751 0.929383 BFGS: 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1.180432 BFGS: 9906 16:21:27 -188.495062 0.930681 BFGS: 9907 16:21:27 -188.421192 1.078034 BFGS: 9908 16:21:27 -188.483071 0.917793 BFGS: 9909 16:21:27 -188.427135 1.180564 BFGS: 9910 16:21:27 -188.495052 0.930693 BFGS: 9911 16:21:27 -188.421138 1.078145 BFGS: 9912 16:21:27 -188.483059 0.917813 BFGS: 9913 16:21:27 -188.427079 1.180695 BFGS: 9914 16:21:27 -188.495041 0.930705 BFGS: 9915 16:21:27 -188.421084 1.078257 BFGS: 9916 16:21:27 -188.483046 0.917834 BFGS: 9917 16:21:27 -188.427022 1.180827 BFGS: 9918 16:21:27 -188.495031 0.930717 BFGS: 9919 16:21:27 -188.421030 1.078368 BFGS: 9920 16:21:27 -188.483033 0.917854 BFGS: 9921 16:21:28 -188.426965 1.180958 BFGS: 9922 16:21:28 -188.495021 0.930729 BFGS: 9923 16:21:28 -188.420976 1.078480 BFGS: 9924 16:21:28 -188.483020 0.917875 BFGS: 9925 16:21:28 -188.426908 1.181090 BFGS: 9926 16:21:28 -188.495010 0.930741 BFGS: 9927 16:21:28 -188.420922 1.078591 BFGS: 9928 16:21:28 -188.483008 0.917895 BFGS: 9929 16:21:28 -188.426851 1.181222 BFGS: 9930 16:21:28 -188.495000 0.930753 BFGS: 9931 16:21:28 -188.420868 1.078703 BFGS: 9932 16:21:28 -188.482995 0.917916 BFGS: 9933 16:21:28 -188.426794 1.181353 BFGS: 9934 16:21:28 -188.494989 0.930765 BFGS: 9935 16:21:28 -188.420814 1.078814 BFGS: 9936 16:21:28 -188.482982 0.917936 BFGS: 9937 16:21:28 -188.426737 1.181485 BFGS: 9938 16:21:28 -188.494979 0.930777 BFGS: 9939 16:21:28 -188.420760 1.078926 BFGS: 9940 16:21:28 -188.482970 0.917957 BFGS: 9941 16:21:28 -188.426680 1.181617 BFGS: 9942 16:21:28 -188.494968 0.930790 BFGS: 9943 16:21:29 -188.420706 1.079038 BFGS: 9944 16:21:29 -188.482957 0.917977 BFGS: 9945 16:21:29 -188.426623 1.181749 BFGS: 9946 16:21:29 -188.494958 0.930802 BFGS: 9947 16:21:29 -188.420652 1.079149 BFGS: 9948 16:21:29 -188.482944 0.917998 BFGS: 9949 16:21:29 -188.426566 1.181880 BFGS: 9950 16:21:29 -188.494947 0.930815 BFGS: 9951 16:21:29 -188.420598 1.079261 BFGS: 9952 16:21:29 -188.482932 0.918018 BFGS: 9953 16:21:29 -188.426509 1.182012 BFGS: 9954 16:21:29 -188.494937 0.930827 BFGS: 9955 16:21:29 -188.420543 1.079373 BFGS: 9956 16:21:29 -188.482919 0.918039 BFGS: 9957 16:21:29 -188.426452 1.182144 BFGS: 9958 16:21:29 -188.494926 0.930840 BFGS: 9959 16:21:29 -188.420489 1.079484 BFGS: 9960 16:21:29 -188.482906 0.918060 BFGS: 9961 16:21:29 -188.426395 1.182276 BFGS: 9962 16:21:29 -188.494916 0.930852 BFGS: 9963 16:21:29 -188.420435 1.079596 BFGS: 9964 16:21:29 -188.482893 0.918080 BFGS: 9965 16:21:30 -188.426337 1.182408 BFGS: 9966 16:21:30 -188.494905 0.930865 BFGS: 9967 16:21:30 -188.420381 1.079708 BFGS: 9968 16:21:30 -188.482881 0.918101 BFGS: 9969 16:21:30 -188.426280 1.182540 BFGS: 9970 16:21:30 -188.494894 0.930878 BFGS: 9971 16:21:30 -188.420327 1.079820 BFGS: 9972 16:21:30 -188.482868 0.918122 BFGS: 9973 16:21:30 -188.426223 1.182672 BFGS: 9974 16:21:30 -188.494884 0.930891 BFGS: 9975 16:21:30 -188.420273 1.079932 BFGS: 9976 16:21:30 -188.482855 0.918142 BFGS: 9977 16:21:30 -188.426166 1.182805 BFGS: 9978 16:21:30 -188.494873 0.930903 BFGS: 9979 16:21:30 -188.420219 1.080044 BFGS: 9980 16:21:30 -188.482843 0.918163 BFGS: 9981 16:21:30 -188.426108 1.182937 BFGS: 9982 16:21:30 -188.494863 0.930916 BFGS: 9983 16:21:30 -188.420164 1.080156 BFGS: 9984 16:21:30 -188.482830 0.918184 BFGS: 9985 16:21:30 -188.426051 1.183069 BFGS: 9986 16:21:31 -188.494852 0.930929 BFGS: 9987 16:21:31 -188.420110 1.080267 BFGS: 9988 16:21:31 -188.482817 0.918205 BFGS: 9989 16:21:31 -188.425994 1.183201 BFGS: 9990 16:21:31 -188.494842 0.930942 BFGS: 9991 16:21:31 -188.420056 1.080379 BFGS: 9992 16:21:31 -188.482804 0.918225 BFGS: 9993 16:21:31 -188.425937 1.183334 BFGS: 9994 16:21:31 -188.494831 0.930956 BFGS: 9995 16:21:31 -188.420002 1.080491 BFGS: 9996 16:21:31 -188.482792 0.918246 BFGS: 9997 16:21:31 -188.425879 1.183466 BFGS: 9998 16:21:31 -188.494821 0.930969 BFGS: 9999 16:21:31 -188.419947 1.080604 BFGS: 10000 16:21:31 -188.482779 0.918267 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.7760075307357454 eV/Angstrom Maximum stress component: 0.0015480740549209913 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.11035656 0.78413795 0.85816543] [0.38964344 0.21586205 0.35816543] [0.88964344 0.28413795 0.64183457] [0.61035656 0.71586205 0.14183457] [0.88964344 0.21586205 0.14183457] [0.61035656 0.78413795 0.64183457] [0.11035656 0.71586205 0.35816543] [0.38964344 0.28413795 0.85816543] [0.03735977 0.96407158 0.75689606] [0.46264023 0.03592842 0.25689606] [0.96264023 0.46407158 0.74310394] [0.53735977 0.53592842 0.24310394] [0.96264023 0.03592842 0.24310394] [0.53735977 0.96407158 0.74310394] [0.03735977 0.53592842 0.25689606] [0.46264023 0.46407158 0.75689606] [0.2227581 0.94708371 0.99710557] [0.2772419 0.05291629 0.49710557] [0.7772419 0.44708371 0.50289443] [0.7227581 0.55291629 0.00289443] [0.7772419 0.05291629 0.00289443] [0.7227581 0.94708371 0.50289443] [0.2227581 0.55291629 0.49710557] [0.2772419 0.44708371 0.99710557] [0.16683355 0.92015277 0.84384468] [0.33316645 0.07984723 0.34384468] [0.83316645 0.42015277 0.65615532] [0.66683355 0.57984723 0.15615532] [0.83316645 0.07984723 0.15615532] [0.66683355 0.92015277 0.65615532] [0.16683355 0.57984723 0.34384468] [0.33316645 0.42015277 0.84384468] [0.0648184 0.67671455 0.87004393] [0.4351816 0.32328545 0.37004393] [0.9351816 0.17671455 0.62995607] [0.5648184 0.82328545 0.12995607] [0.9351816 0.32328545 0.12995607] [0.5648184 0.67671455 0.62995607] [0.0648184 0.82328545 0.37004393] [0.4351816 0.17671455 0.87004393]] cellpar = Cell([[5.994053934336431, 4.489087621257192e-35, 0.0], [3.656671455919077e-34, 9.917458266625111, 0.0], [0.0, 0.0, 6.209445773293586]]) forces = [[-7.76007531e-01 2.24674373e-01 6.89776043e-01] [ 7.76007531e-01 -2.24674373e-01 6.89776043e-01] [ 7.76007531e-01 2.24674373e-01 -6.89776043e-01] [-7.76007531e-01 -2.24674373e-01 -6.89776043e-01] [ 7.76007531e-01 -2.24674373e-01 -6.89776043e-01] [-7.76007531e-01 2.24674373e-01 -6.89776043e-01] [-7.76007531e-01 -2.24674373e-01 6.89776043e-01] [ 7.76007531e-01 2.24674373e-01 6.89776043e-01] [-5.80136508e-04 -9.53779774e-04 1.94633543e-04] [ 5.80136508e-04 9.53779774e-04 1.94633543e-04] [ 5.80136508e-04 -9.53779774e-04 -1.94633543e-04] [-5.80136508e-04 9.53779774e-04 -1.94633543e-04] [ 5.80136508e-04 9.53779774e-04 -1.94633543e-04] [-5.80136508e-04 -9.53779774e-04 -1.94633543e-04] [-5.80136508e-04 9.53779774e-04 1.94633543e-04] [ 5.80136508e-04 -9.53779774e-04 1.94633543e-04] [-1.13905267e-02 2.76181388e-03 -1.41329430e-02] [ 1.13905267e-02 -2.76181388e-03 -1.41329430e-02] [ 1.13905267e-02 2.76181388e-03 1.41329430e-02] [-1.13905267e-02 -2.76181388e-03 1.41329430e-02] [ 1.13905267e-02 -2.76181388e-03 1.41329430e-02] [-1.13905267e-02 2.76181388e-03 1.41329430e-02] [-1.13905267e-02 -2.76181388e-03 -1.41329430e-02] [ 1.13905267e-02 2.76181388e-03 -1.41329430e-02] [ 3.57863393e-01 -9.96848718e-02 -2.82284745e-01] [-3.57863393e-01 9.96848718e-02 -2.82284745e-01] [-3.57863393e-01 -9.96848718e-02 2.82284745e-01] [ 3.57863393e-01 9.96848718e-02 2.82284745e-01] [-3.57863393e-01 9.96848718e-02 2.82284745e-01] [ 3.57863393e-01 -9.96848718e-02 2.82284745e-01] [ 3.57863393e-01 9.96848718e-02 -2.82284745e-01] [-3.57863393e-01 -9.96848718e-02 -2.82284745e-01] [ 4.33455919e-01 -1.25815141e-01 -3.93835720e-01] [-4.33455919e-01 1.25815141e-01 -3.93835720e-01] [-4.33455919e-01 -1.25815141e-01 3.93835720e-01] [ 4.33455919e-01 1.25815141e-01 3.93835720e-01] [-4.33455919e-01 1.25815141e-01 3.93835720e-01] [ 4.33455919e-01 -1.25815141e-01 3.93835720e-01] [ 4.33455919e-01 1.25815141e-01 -3.93835720e-01] [-4.33455919e-01 -1.25815141e-01 -3.93835720e-01]] stress = [-1.54807405e-03 -8.44331781e-04 5.52848061e-04 0.00000000e+00 0.00000000e+00 -3.39718638e-30] energy per atom = -4.649662052239043 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0