element(s): ['C', 'H', 'N'] AFLOW prototype label: ABC_mP48_14_4e_4e_4e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.8926', '0.3645178', '0.91108216', '142.423', '0.26525323', '0.5175997', '0.22891212', '0.23530586', '0.40814472', '0.10014496', '0.12753247', '0.2002344', '0.99223515', '0.3133979', '0.50757418', '0.079459484', '0.11718331', '0.26367745', '0.18511871', '0.20781967', '0.51410189', '0.33494763', '0.41981676', '0.80937148', '0.31387695', '0.38273073', '0.79711507', '0.41756532', '0.1953698', '0.41790713', '0.25426109', '0.36510478', '0.72007475', '0.3282029', '0.037612068', '0.025570002', '0.90394178', '0.38101302', '0.58976723', '0.063978172'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N'] representative atom coordinates = [[0.73474677 0.5175997 0.03634111] [0.76469414 0.40814472 0.1351609 ] [0.87246753 0.2002344 0.13529732] [0.6866021 0.50757418 0.23393842] [0.88281669 0.26367745 0.9320646 ] [0.79218033 0.51410189 0.87287204] [0.58018324 0.80937148 0.10593981] [0.61726927 0.79711507 0.96516541] [0.8046302 0.41790713 0.94110871] [0.63489522 0.72007475 0.03690188] [0.96238793 0.02557 0.13367029] [0.61898698 0.58976723 0.31703485]] spacegroup = 14 cell = [[8.6307, 0, 0], [0, 5.0641, 0], [2.4153001791776, 0, 12.424716026311]] ========================================= Step Time Energy fmax BFGS: 0 20:02:44 -240.627988 18.574587 BFGS: 1 20:02:44 -249.372704 18.630616 BFGS: 2 20:02:44 -250.739562 23.537460 BFGS: 3 20:02:45 -249.685573 23.985478 BFGS: 4 20:02:46 -250.632620 18.583738 BFGS: 5 20:02:46 -252.502645 11.694427 BFGS: 6 20:02:47 -253.258276 12.832114 BFGS: 7 20:02:47 -253.517271 14.022677 BFGS: 8 20:02:48 -254.277984 6.896446 BFGS: 9 20:02:48 -254.576116 3.896331 BFGS: 10 20:02:48 -254.572938 10.089450 BFGS: 11 20:02:49 -254.892148 0.824215 BFGS: 12 20:02:49 -254.995554 0.917929 BFGS: 13 20:02:49 -255.196464 1.053438 BFGS: 14 20:02:49 -255.280432 0.446359 BFGS: 15 20:02:50 -255.340372 0.571221 BFGS: 16 20:02:50 -255.395159 0.722740 BFGS: 17 20:02:50 -255.441105 0.484502 BFGS: 18 20:02:50 -255.459303 0.236464 BFGS: 19 20:02:51 -255.484216 0.395817 BFGS: 20 20:02:51 -255.504690 0.515683 BFGS: 21 20:02:51 -255.525010 0.686574 BFGS: 22 20:02:52 -255.541064 0.508554 BFGS: 23 20:02:52 -255.554772 0.414303 BFGS: 24 20:02:53 -255.566118 0.363609 BFGS: 25 20:02:53 -255.580923 0.626501 BFGS: 26 20:02:54 -255.596356 0.349608 BFGS: 27 20:02:54 -255.609549 0.190987 BFGS: 28 20:02:55 -255.618058 0.257166 BFGS: 29 20:02:55 -255.628855 0.302504 BFGS: 30 20:02:56 -255.641320 0.304741 BFGS: 31 20:02:56 -255.657420 0.319408 BFGS: 32 20:02:57 -255.671112 0.296884 BFGS: 33 20:02:57 -255.683900 0.323801 BFGS: 34 20:02:57 -255.700615 0.596772 BFGS: 35 20:02:58 -255.706213 0.192470 BFGS: 36 20:02:58 -255.713843 0.185819 BFGS: 37 20:02:59 -255.723683 0.551728 BFGS: 38 20:02:59 -255.734812 0.665690 BFGS: 39 20:03:00 -255.748074 0.572576 BFGS: 40 20:03:00 -255.760326 0.420427 BFGS: 41 20:03:01 -255.770695 0.335181 BFGS: 42 20:03:01 -255.777276 0.268267 BFGS: 43 20:03:02 -255.779614 0.394538 BFGS: 44 20:03:02 -255.782526 0.142072 BFGS: 45 20:03:03 -255.788119 0.520177 BFGS: 46 20:03:03 -255.792601 0.597950 BFGS: 47 20:03:04 -255.797651 0.531525 BFGS: 48 20:03:05 -255.802410 0.431895 BFGS: 49 20:03:05 -255.809328 0.266562 BFGS: 50 20:03:06 -255.815167 0.280465 BFGS: 51 20:03:06 -255.821769 0.268319 BFGS: 52 20:03:07 -255.828589 0.374457 BFGS: 53 20:03:07 -255.833700 0.459564 BFGS: 54 20:03:08 -255.839969 0.499326 BFGS: 55 20:03:08 -255.845832 0.509863 BFGS: 56 20:03:09 -255.853128 0.508850 BFGS: 57 20:03:09 -255.871102 0.627196 BFGS: 58 20:03:10 -255.879846 0.450675 BFGS: 59 20:03:11 -255.883159 0.337332 BFGS: 60 20:03:11 -255.891421 0.302866 BFGS: 61 20:03:12 -255.898160 0.424256 BFGS: 62 20:03:13 -255.903210 0.270717 BFGS: 63 20:03:13 -255.908868 0.379096 BFGS: 64 20:03:14 -255.914094 0.334904 BFGS: 65 20:03:14 -255.918503 0.303553 BFGS: 66 20:03:15 -255.922128 0.304017 BFGS: 67 20:03:15 -255.925608 0.281568 BFGS: 68 20:03:16 -255.928719 0.179626 BFGS: 69 20:03:17 -255.931187 0.214590 BFGS: 70 20:03:17 -255.933217 0.093363 BFGS: 71 20:03:18 -255.935003 0.086430 BFGS: 72 20:03:18 -255.936684 0.117130 BFGS: 73 20:03:19 -255.938444 0.244839 BFGS: 74 20:03:19 -255.940266 0.158738 BFGS: 75 20:03:20 -255.942413 0.200450 BFGS: 76 20:03:20 -255.944736 0.217470 BFGS: 77 20:03:21 -255.947211 0.295865 BFGS: 78 20:03:21 -255.949132 0.267445 BFGS: 79 20:03:22 -255.953019 0.194271 BFGS: 80 20:03:22 -255.955851 0.090346 BFGS: 81 20:03:23 -255.961811 0.140668 BFGS: 82 20:03:23 -255.965383 0.429692 BFGS: 83 20:03:23 -255.970098 0.455402 BFGS: 84 20:03:24 -255.973935 0.300053 BFGS: 85 20:03:25 -255.976753 0.280360 BFGS: 86 20:03:25 -255.979264 0.133739 BFGS: 87 20:03:25 -255.981365 0.136076 BFGS: 88 20:03:26 -255.982872 0.084049 BFGS: 89 20:03:26 -255.984756 0.127289 BFGS: 90 20:03:26 -255.986760 0.200871 BFGS: 91 20:03:27 -255.986931 0.229305 BFGS: 92 20:03:27 -255.994242 0.344879 BFGS: 93 20:03:27 -255.999025 0.556317 BFGS: 94 20:03:28 -256.007371 0.434715 BFGS: 95 20:03:28 -256.012975 0.344282 BFGS: 96 20:03:29 -256.015758 0.481735 BFGS: 97 20:03:29 -256.020382 0.275594 BFGS: 98 20:03:30 -256.018905 0.269214 BFGS: 99 20:03:30 -256.023169 0.202277 BFGS: 100 20:03:30 -256.024485 0.067063 BFGS: 101 20:03:31 -256.027529 0.277726 BFGS: 102 20:03:31 -256.028149 0.437692 BFGS: 103 20:03:32 -256.032417 0.288781 BFGS: 104 20:03:32 -256.035014 0.102810 BFGS: 105 20:03:33 -256.036306 0.083624 BFGS: 106 20:03:33 -256.039622 0.168428 BFGS: 107 20:03:33 -256.040610 0.126764 BFGS: 108 20:03:34 -256.043256 0.093323 BFGS: 109 20:03:34 -256.045161 0.208716 BFGS: 110 20:03:35 -256.047443 0.244381 BFGS: 111 20:03:35 -256.049294 0.280100 BFGS: 112 20:03:36 -256.051099 0.268719 BFGS: 113 20:03:36 -256.053071 0.175442 BFGS: 114 20:03:37 -256.054495 0.066735 BFGS: 115 20:03:37 -256.055769 0.164063 BFGS: 116 20:03:38 -256.057732 0.358070 BFGS: 117 20:03:38 -256.060293 0.478728 BFGS: 118 20:03:39 -256.062665 0.461475 BFGS: 119 20:03:39 -256.062267 0.256724 BFGS: 120 20:03:39 -256.065472 0.159378 BFGS: 121 20:03:40 -256.065955 0.086670 BFGS: 122 20:03:40 -256.065735 0.142025 BFGS: 123 20:03:40 -256.066551 0.072118 BFGS: 124 20:03:41 -256.065375 0.160494 BFGS: 125 20:03:41 -256.066547 0.084958 BFGS: 126 20:03:41 -256.066474 0.109618 BFGS: 127 20:03:42 -256.067125 0.051012 BFGS: 128 20:03:42 -256.067502 0.048160 BFGS: 129 20:03:42 -256.067850 0.105640 BFGS: 130 20:03:43 -256.068628 0.086070 BFGS: 131 20:03:43 -256.071542 0.243968 BFGS: 132 20:03:43 -256.073303 0.118340 BFGS: 133 20:03:44 -256.075589 0.065774 BFGS: 134 20:03:44 -256.077049 0.086731 BFGS: 135 20:03:44 -256.078763 0.196841 BFGS: 136 20:03:45 -256.080090 0.109497 BFGS: 137 20:03:45 -256.080931 0.182151 BFGS: 138 20:03:45 -256.082935 0.093430 BFGS: 139 20:03:46 -256.084013 0.115477 BFGS: 140 20:03:46 -256.085301 0.149199 BFGS: 141 20:03:47 -256.087322 0.142266 BFGS: 142 20:03:47 -256.089845 0.096210 BFGS: 143 20:03:47 -256.094068 0.221282 BFGS: 144 20:03:48 -256.098697 0.366713 BFGS: 145 20:03:48 -256.102553 0.454112 BFGS: 146 20:03:49 -256.109154 0.506092 BFGS: 147 20:03:49 -256.112014 0.546360 BFGS: 148 20:03:49 -256.115034 0.561753 BFGS: 149 20:03:50 -256.117796 0.582618 BFGS: 150 20:03:50 -256.120577 0.590709 BFGS: 151 20:03:50 -256.123057 0.603190 BFGS: 152 20:03:51 -256.125721 0.609290 BFGS: 153 20:03:51 -256.129998 0.617037 BFGS: 154 20:03:51 -256.131499 0.636959 BFGS: 155 20:03:52 -256.134251 0.623812 BFGS: 156 20:03:52 -256.136743 0.645075 BFGS: 157 20:03:52 -256.139482 0.636458 BFGS: 158 20:03:53 -256.142042 0.652118 BFGS: 159 20:03:53 -256.144779 0.648001 BFGS: 160 20:03:53 -256.147409 0.659787 BFGS: 161 20:03:54 -256.150178 0.657298 BFGS: 162 20:03:54 -256.152871 0.667269 BFGS: 163 20:03:54 -256.155693 0.664471 BFGS: 164 20:03:55 -256.159261 0.673750 BFGS: 165 20:03:55 -256.162389 0.645705 BFGS: 166 20:03:55 -256.165178 0.663118 BFGS: 167 20:03:55 -256.168117 0.658749 BFGS: 168 20:03:56 -256.170976 0.669224 BFGS: 169 20:03:56 -256.173965 0.665469 BFGS: 170 20:03:56 -256.175748 0.674424 BFGS: 171 20:03:57 -256.178726 0.678051 BFGS: 172 20:03:57 -256.181749 0.678141 BFGS: 173 20:03:57 -256.184835 0.677454 BFGS: 174 20:03:58 -256.187906 0.678771 BFGS: 175 20:03:58 -256.191094 0.673347 BFGS: 176 20:03:58 -256.194188 0.678045 BFGS: 177 20:03:59 -256.197249 0.663650 BFGS: 178 20:03:59 -256.200321 0.676110 BFGS: 179 20:04:00 -256.203705 0.657336 BFGS: 180 20:04:00 -256.206854 0.669554 BFGS: 181 20:04:00 -256.211022 0.649028 BFGS: 182 20:04:00 -256.214222 0.662101 BFGS: 183 20:04:01 -256.217677 0.639134 BFGS: 184 20:04:01 -256.220988 0.652817 BFGS: 185 20:04:01 -256.227703 0.625280 BFGS: 186 20:04:02 -256.231012 0.644963 BFGS: 187 20:04:02 -256.234490 0.624594 BFGS: 188 20:04:02 -256.239798 0.624418 BFGS: 189 20:04:03 -256.243110 0.619465 BFGS: 190 20:04:03 -256.246965 0.607015 BFGS: 191 20:04:03 -256.250393 0.603562 BFGS: 192 20:04:03 -256.254038 0.584659 BFGS: 193 20:04:04 -256.257590 0.578619 BFGS: 194 20:04:04 -256.260853 0.555865 BFGS: 195 20:04:04 -256.269708 0.430246 BFGS: 196 20:04:04 -256.279888 0.416217 BFGS: 197 20:04:04 -256.284352 0.315528 BFGS: 198 20:04:04 -256.269272 0.473746 BFGS: 199 20:04:04 -256.287798 1.112380 BFGS: 200 20:04:04 -256.294801 0.269967 BFGS: 201 20:04:05 -256.299139 0.447981 BFGS: 202 20:04:05 -256.305421 0.577129 BFGS: 203 20:04:05 -256.310256 0.606947 BFGS: 204 20:04:05 -256.313982 0.505686 BFGS: 205 20:04:05 -256.317956 0.407656 BFGS: 206 20:04:05 -256.321792 0.349404 BFGS: 207 20:04:05 -256.323612 0.367335 BFGS: 208 20:04:06 -256.327230 0.389625 BFGS: 209 20:04:06 -256.330903 0.436254 BFGS: 210 20:04:06 -256.336484 0.460936 BFGS: 211 20:04:06 -256.340028 0.468999 BFGS: 212 20:04:07 -256.343788 0.466640 BFGS: 213 20:04:07 -256.347591 0.476556 BFGS: 214 20:04:07 -256.349422 0.503053 BFGS: 215 20:04:07 -256.353651 0.482702 BFGS: 216 20:04:07 -256.358182 0.512469 BFGS: 217 20:04:07 -256.362788 0.523991 BFGS: 218 20:04:08 -256.367484 0.572542 BFGS: 219 20:04:08 -256.369586 0.508314 BFGS: 220 20:04:08 -256.374141 0.513778 BFGS: 221 20:04:08 -256.378538 0.486517 BFGS: 222 20:04:08 -256.382416 0.460441 BFGS: 223 20:04:08 -256.384376 0.431042 BFGS: 224 20:04:08 -256.387228 0.409119 BFGS: 225 20:04:08 -256.390833 0.375134 BFGS: 226 20:04:08 -256.390286 0.381168 BFGS: 227 20:04:08 -256.398227 0.568483 BFGS: 228 20:04:08 -256.399736 0.411073 BFGS: 229 20:04:09 -256.401224 0.116452 BFGS: 230 20:04:09 -256.403239 0.294746 BFGS: 231 20:04:09 -256.403862 0.451335 BFGS: 232 20:04:09 -256.406261 0.216777 BFGS: 233 20:04:09 -256.407639 0.111937 BFGS: 234 20:04:09 -256.408054 0.537946 BFGS: 235 20:04:09 -256.410032 0.474237 BFGS: 236 20:04:09 -256.413077 0.254904 BFGS: 237 20:04:09 -256.415236 0.234656 BFGS: 238 20:04:09 -256.419387 0.164901 BFGS: 239 20:04:09 -256.423503 0.164222 BFGS: 240 20:04:10 -256.425438 0.165923 BFGS: 241 20:04:10 -256.427386 0.162300 BFGS: 242 20:04:10 -256.429346 0.155528 BFGS: 243 20:04:10 -256.431230 0.221560 BFGS: 244 20:04:10 -256.433578 0.288570 BFGS: 245 20:04:10 -256.434386 0.215937 BFGS: 246 20:04:10 -256.436111 0.133059 BFGS: 247 20:04:10 -256.438273 0.124607 BFGS: 248 20:04:10 -256.439488 0.157918 BFGS: 249 20:04:10 -256.439489 0.224980 BFGS: 250 20:04:10 -256.440895 0.230464 BFGS: 251 20:04:11 -256.442410 0.183878 BFGS: 252 20:04:11 -256.444769 0.134570 BFGS: 253 20:04:11 -256.445546 0.146829 BFGS: 254 20:04:11 -256.446121 0.218049 BFGS: 255 20:04:11 -256.446861 0.203643 BFGS: 256 20:04:11 -256.449469 0.216352 BFGS: 257 20:04:11 -256.450433 0.201928 BFGS: 258 20:04:11 -256.452004 0.148716 BFGS: 259 20:04:11 -256.453002 0.135471 BFGS: 260 20:04:12 -256.453272 0.114574 BFGS: 261 20:04:12 -256.453840 0.101222 BFGS: 262 20:04:12 -256.453443 0.187149 BFGS: 263 20:04:12 -256.454060 0.130962 BFGS: 264 20:04:12 -256.454589 0.100047 BFGS: 265 20:04:12 -256.454935 0.130392 BFGS: 266 20:04:12 -256.454959 0.210153 BFGS: 267 20:04:12 -256.455593 0.204723 BFGS: 268 20:04:13 -256.455951 0.197192 BFGS: 269 20:04:13 -256.456331 0.188200 BFGS: 270 20:04:13 -256.456724 0.185330 BFGS: 271 20:04:13 -256.455781 0.181272 BFGS: 272 20:04:13 -256.456873 0.256146 BFGS: 273 20:04:13 -256.457154 0.179532 BFGS: 274 20:04:13 -256.457677 0.226810 BFGS: 275 20:04:13 -256.457870 0.172575 BFGS: 276 20:04:13 -256.458322 0.084561 BFGS: 277 20:04:13 -256.458484 0.060069 BFGS: 278 20:04:13 -256.458661 0.179486 BFGS: 279 20:04:13 -256.458730 0.188514 BFGS: 280 20:04:14 -256.457928 0.145291 BFGS: 281 20:04:14 -256.458944 0.165842 BFGS: 282 20:04:14 -256.459140 0.083114 BFGS: 283 20:04:14 -256.459279 0.091873 BFGS: 284 20:04:14 -256.459800 0.089242 BFGS: 285 20:04:14 -256.460164 0.180006 BFGS: 286 20:04:14 -256.460864 0.117077 BFGS: 287 20:04:14 -256.461776 0.076421 BFGS: 288 20:04:14 -256.462406 0.140101 BFGS: 289 20:04:14 -256.462865 0.139631 BFGS: 290 20:04:14 -256.465835 0.082014 BFGS: 291 20:04:14 -256.466729 0.096631 BFGS: 292 20:04:14 -256.468052 0.114857 BFGS: 293 20:04:15 -256.469413 0.175876 BFGS: 294 20:04:15 -256.470804 0.185680 BFGS: 295 20:04:15 -256.472171 0.251025 BFGS: 296 20:04:15 -256.473515 0.247551 BFGS: 297 20:04:15 -256.474891 0.224407 BFGS: 298 20:04:15 -256.476265 0.244661 BFGS: 299 20:04:15 -256.477611 0.260725 BFGS: 300 20:04:16 -256.478895 0.210533 BFGS: 301 20:04:16 -256.480225 0.226873 BFGS: 302 20:04:16 -256.483032 0.240965 BFGS: 303 20:04:16 -256.484499 0.341106 BFGS: 304 20:04:16 -256.485994 0.284829 BFGS: 305 20:04:17 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8232 20:11:09 -256.547539 0.094682 BFGS: 8233 20:11:09 -256.547520 0.183818 BFGS: 8234 20:11:09 -256.547550 0.164435 BFGS: 8235 20:11:09 -256.547543 0.184054 BFGS: 8236 20:11:09 -256.547548 0.155159 BFGS: 8237 20:11:09 -256.547530 0.094663 BFGS: 8238 20:11:09 -256.547539 0.094816 BFGS: 8239 20:11:09 -256.547365 0.182383 BFGS: 8240 20:11:09 -256.547520 0.183768 BFGS: 8241 20:11:09 -256.548255 0.091317 BFGS: 8242 20:11:09 -256.547435 0.093281 BFGS: 8243 20:11:09 -256.547329 0.182127 BFGS: 8244 20:11:09 -256.547540 0.094728 BFGS: 8245 20:11:09 -256.547515 0.183774 BFGS: 8246 20:11:09 -256.547548 0.155184 BFGS: 8247 20:11:09 -256.547451 0.093524 BFGS: 8248 20:11:09 -256.547506 0.094210 BFGS: 8249 20:11:10 -256.547345 0.182174 BFGS: 8250 20:11:10 -256.547537 0.183985 BFGS: 8251 20:11:10 -256.548219 0.090967 BFGS: 8252 20:11:10 -256.547417 0.093050 BFGS: 8253 20:11:10 -256.547305 0.181891 BFGS: 8254 20:11:10 -256.547537 0.094672 BFGS: 8255 20:11:10 -256.547513 0.183745 BFGS: 8256 20:11:10 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0.094813 BFGS: 8281 20:11:11 -256.547283 0.181827 BFGS: 8282 20:11:11 -256.547507 0.183611 BFGS: 8283 20:11:11 -256.548108 0.090698 BFGS: 8284 20:11:11 -256.547395 0.092982 BFGS: 8285 20:11:11 -256.547236 0.181570 BFGS: 8286 20:11:11 -256.547537 0.094733 BFGS: 8287 20:11:11 -256.547500 0.183608 BFGS: 8288 20:11:11 -256.547547 0.155122 BFGS: 8289 20:11:11 -256.547416 0.093253 BFGS: 8290 20:11:11 -256.547491 0.094088 BFGS: 8291 20:11:11 -256.547260 0.181651 BFGS: 8292 20:11:11 -256.547532 0.183888 BFGS: 8293 20:11:11 -256.548069 0.090477 BFGS: 8294 20:11:11 -256.547374 0.092766 BFGS: 8295 20:11:11 -256.547211 0.181371 BFGS: 8296 20:11:12 -256.547533 0.094673 BFGS: 8297 20:11:12 -256.547498 0.183580 BFGS: 8298 20:11:12 -256.547550 0.155144 BFGS: 8299 20:11:12 -256.547403 0.093125 BFGS: 8300 20:11:12 -256.547484 0.094015 BFGS: 8301 20:11:12 -256.547239 0.181493 BFGS: 8302 20:11:12 -256.547532 0.183878 BFGS: 8303 20:11:12 -256.548048 0.090420 BFGS: 8304 20:11:12 -256.547366 0.092709 BFGS: 8305 20:11:12 -256.547186 0.181219 BFGS: 8306 20:11:12 -256.547533 0.094687 BFGS: 8307 20:11:12 -256.547495 0.183528 BFGS: 8308 20:11:12 -256.547550 0.155119 BFGS: 8309 20:11:12 -256.547395 0.093065 BFGS: 8310 20:11:12 -256.547481 0.093991 BFGS: 8311 20:11:12 -256.547217 0.181363 BFGS: 8312 20:11:12 -256.547531 0.183849 BFGS: 8313 20:11:12 -256.548045 0.090458 BFGS: 8314 20:11:12 -256.547360 0.092699 BFGS: 8315 20:11:12 -256.547161 0.181095 BFGS: 8316 20:11:12 -256.547533 0.094720 BFGS: 8317 20:11:12 -256.547490 0.183469 BFGS: 8318 20:11:12 -256.547549 0.155082 BFGS: 8319 20:11:12 -256.547387 0.093031 BFGS: 8320 20:11:12 -256.547478 0.093984 BFGS: 8321 20:11:13 -256.547195 0.181252 BFGS: 8322 20:11:13 -256.547530 0.183813 BFGS: 8323 20:11:13 -256.548042 0.090515 BFGS: 8324 20:11:13 -256.547355 0.092701 BFGS: 8325 20:11:13 -256.547136 0.180988 BFGS: 8326 20:11:13 -256.547534 0.094758 BFGS: 8327 20:11:13 -256.547485 0.183411 BFGS: 8328 20:11:13 -256.547548 0.155042 BFGS: 8329 20:11:13 -256.547380 0.093005 BFGS: 8330 20:11:13 -256.547475 0.093982 BFGS: 8331 20:11:13 -256.547173 0.181151 BFGS: 8332 20:11:13 -256.547528 0.183776 BFGS: 8333 20:11:13 -256.548039 0.090579 BFGS: 8334 20:11:13 -256.547351 0.092709 BFGS: 8335 20:11:13 -256.547111 0.180891 BFGS: 8336 20:11:13 -256.547534 0.094797 BFGS: 8337 20:11:13 -256.547480 0.183353 BFGS: 8338 20:11:13 -256.547546 0.155001 BFGS: 8339 20:11:13 -256.547374 0.092985 BFGS: 8340 20:11:13 -256.547472 0.093984 BFGS: 8341 20:11:13 -256.547151 0.181057 BFGS: 8342 20:11:13 -256.547526 0.183738 BFGS: 8343 20:11:13 -256.548037 0.090647 BFGS: 8344 20:11:13 -256.547347 0.092720 BFGS: 8345 20:11:14 -256.547095 0.180853 BFGS: 8346 20:11:14 -256.547534 0.094822 BFGS: 8347 20:11:14 -256.547477 0.183313 BFGS: 8348 20:11:14 -256.547546 0.154973 BFGS: 8349 20:11:14 -256.547367 0.092969 BFGS: 8350 20:11:14 -256.547469 0.093982 BFGS: 8351 20:11:14 -256.547128 0.180970 BFGS: 8352 20:11:14 -256.547524 0.183701 BFGS: 8353 20:11:14 -256.548034 0.090714 BFGS: 8354 20:11:14 -256.547343 0.092732 BFGS: 8355 20:11:14 -256.547090 0.180864 BFGS: 8356 20:11:14 -256.547533 0.094832 BFGS: 8357 20:11:14 -256.547475 0.183290 BFGS: 8358 20:11:14 -256.547546 0.154959 BFGS: 8359 20:11:14 -256.547361 0.092956 BFGS: 8360 20:11:14 -256.547466 0.093977 BFGS: 8361 20:11:14 -256.547106 0.180889 BFGS: 8362 20:11:14 -256.547523 0.183666 BFGS: 8363 20:11:14 -256.548031 0.090781 BFGS: 8364 20:11:14 -256.547339 0.092744 BFGS: 8365 20:11:14 -256.547085 0.180875 BFGS: 8366 20:11:14 -256.547532 0.094842 BFGS: 8367 20:11:14 -256.547474 0.183268 BFGS: 8368 20:11:15 -256.547547 0.154944 BFGS: 8369 20:11:15 -256.547355 0.092946 BFGS: 8370 20:11:15 -256.547463 0.093972 BFGS: 8371 20:11:15 -256.547083 0.180813 BFGS: 8372 20:11:15 -256.547521 0.183632 BFGS: 8373 20:11:15 -256.548027 0.090849 BFGS: 8374 20:11:15 -256.547335 0.092757 BFGS: 8375 20:11:15 -256.547079 0.180885 BFGS: 8376 20:11:15 -256.547531 0.094853 BFGS: 8377 20:11:15 -256.547473 0.183247 BFGS: 8378 20:11:15 -256.547548 0.154930 BFGS: 8379 20:11:15 -256.547349 0.092937 BFGS: 8380 20:11:15 -256.547460 0.093969 BFGS: 8381 20:11:15 -256.547060 0.180744 BFGS: 8382 20:11:15 -256.547519 0.183598 BFGS: 8383 20:11:15 -256.548024 0.090916 BFGS: 8384 20:11:15 -256.547331 0.092772 BFGS: 8385 20:11:15 -256.547074 0.180895 BFGS: 8386 20:11:15 -256.547530 0.094865 BFGS: 8387 20:11:15 -256.547472 0.183226 BFGS: 8388 20:11:15 -256.547548 0.154915 BFGS: 8389 20:11:15 -256.547344 0.092931 BFGS: 8390 20:11:15 -256.547457 0.093967 BFGS: 8391 20:11:15 -256.547037 0.180681 BFGS: 8392 20:11:15 -256.547517 0.183565 BFGS: 8393 20:11:16 -256.548021 0.090982 BFGS: 8394 20:11:16 -256.547328 0.092787 BFGS: 8395 20:11:16 -256.547068 0.180906 BFGS: 8396 20:11:16 -256.547529 0.094877 BFGS: 8397 20:11:16 -256.547470 0.183205 BFGS: 8398 20:11:16 -256.547549 0.154901 BFGS: 8399 20:11:16 -256.547338 0.092927 BFGS: 8400 20:11:16 -256.547454 0.093967 BFGS: 8401 20:11:16 -256.547014 0.180625 BFGS: 8402 20:11:16 -256.547515 0.183532 BFGS: 8403 20:11:16 -256.548017 0.091048 BFGS: 8404 20:11:16 -256.547324 0.092804 BFGS: 8405 20:11:16 -256.547062 0.180917 BFGS: 8406 20:11:16 -256.547528 0.094890 BFGS: 8407 20:11:16 -256.547469 0.183186 BFGS: 8408 20:11:16 -256.547549 0.154886 BFGS: 8409 20:11:16 -256.547332 0.092924 BFGS: 8410 20:11:16 -256.547451 0.093967 BFGS: 8411 20:11:16 -256.546991 0.180575 BFGS: 8412 20:11:16 -256.547513 0.183500 BFGS: 8413 20:11:16 -256.548014 0.091113 BFGS: 8414 20:11:16 -256.547321 0.092822 BFGS: 8415 20:11:16 -256.547056 0.180928 BFGS: 8416 20:11:17 -256.547527 0.094904 BFGS: 8417 20:11:17 -256.547468 0.183166 BFGS: 8418 20:11:17 -256.547549 0.154871 BFGS: 8419 20:11:17 -256.547327 0.092922 BFGS: 8420 20:11:17 -256.547448 0.093968 BFGS: 8421 20:11:17 -256.546968 0.180530 BFGS: 8422 20:11:17 -256.547511 0.183468 BFGS: 8423 20:11:17 -256.548011 0.091176 BFGS: 8424 20:11:17 -256.547318 0.092840 BFGS: 8425 20:11:17 -256.547050 0.180940 BFGS: 8426 20:11:17 -256.547527 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-256.547020 0.181048 BFGS: 8476 20:11:19 -256.547524 0.094984 BFGS: 8477 20:11:19 -256.547459 0.183082 BFGS: 8478 20:11:19 -256.547550 0.154794 BFGS: 8479 20:11:19 -256.547297 0.092957 BFGS: 8480 20:11:19 -256.547433 0.093995 BFGS: 8481 20:11:19 -256.547318 0.180441 BFGS: 8482 20:11:19 -256.547496 0.183288 BFGS: 8483 20:11:19 -256.547995 0.091648 BFGS: 8484 20:11:19 -256.547302 0.092984 BFGS: 8485 20:11:19 -256.547014 0.181083 BFGS: 8486 20:11:19 -256.547523 0.094997 BFGS: 8487 20:11:20 -256.547457 0.183074 BFGS: 8488 20:11:20 -256.547550 0.154782 BFGS: 8489 20:11:20 -256.547293 0.092967 BFGS: 8490 20:11:20 -256.547431 0.094003 BFGS: 8491 20:11:20 -256.547294 0.180432 BFGS: 8492 20:11:20 -256.547493 0.183264 BFGS: 8493 20:11:20 -256.547992 0.091686 BFGS: 8494 20:11:20 -256.547300 0.093004 BFGS: 8495 20:11:20 -256.547008 0.181097 BFGS: 8496 20:11:20 -256.547523 0.095011 BFGS: 8497 20:11:20 -256.547455 0.183060 BFGS: 8498 20:11:20 -256.547550 0.154768 BFGS: 8499 20:11:20 -256.547289 0.092972 BFGS: 8500 20:11:20 -256.547428 0.094008 BFGS: 8501 20:11:20 -256.547276 0.180428 BFGS: 8502 20:11:20 -256.547491 0.183243 BFGS: 8503 20:11:20 -256.547989 0.091723 BFGS: 8504 20:11:20 -256.547297 0.093018 BFGS: 8505 20:11:20 -256.547002 0.181107 BFGS: 8506 20:11:20 -256.547522 0.095024 BFGS: 8507 20:11:20 -256.547454 0.183047 BFGS: 8508 20:11:20 -256.547551 0.122399 BFGS: 8509 20:11:20 -256.547338 0.093360 BFGS: 8510 20:11:20 -256.547449 0.094260 BFGS: 8511 20:11:21 -256.547249 0.180442 BFGS: 8512 20:11:21 -256.547473 0.183113 BFGS: 8513 20:11:21 -256.548002 0.091797 BFGS: 8514 20:11:21 -256.547304 0.093117 BFGS: 8515 20:11:21 -256.546979 0.181095 BFGS: 8516 20:11:21 -256.547527 0.095111 BFGS: 8517 20:11:21 -256.547445 0.182992 BFGS: 8518 20:11:21 -256.547544 0.183616 BFGS: 8519 20:11:21 -256.547907 0.091655 BFGS: 8520 20:11:21 -256.547254 0.092834 BFGS: 8521 20:11:21 -256.547043 0.181322 BFGS: 8522 20:11:21 -256.547503 0.094804 BFGS: 8523 20:11:21 -256.547477 0.183189 BFGS: 8524 20:11:21 -256.547538 0.095275 BFGS: 8525 20:11:21 -256.547544 0.183590 BFGS: 8526 20:11:21 -256.547545 0.095406 BFGS: 8527 20:11:21 -256.547549 0.095488 BFGS: 8528 20:11:21 -256.547512 0.183218 BFGS: 8529 20:11:21 -256.547544 0.183516 BFGS: 8530 20:11:21 -256.547902 0.092256 BFGS: 8531 20:11:21 -256.547242 0.092548 BFGS: 8532 20:11:21 -256.547034 0.180496 BFGS: 8533 20:11:21 -256.547496 0.094826 BFGS: 8534 20:11:21 -256.547476 0.182900 BFGS: 8535 20:11:22 -256.547534 0.095348 BFGS: 8536 20:11:22 -256.547546 0.154578 BFGS: 8537 20:11:22 -256.547542 0.095469 BFGS: 8538 20:11:22 -256.547547 0.095545 BFGS: 8539 20:11:22 -256.547508 0.183183 BFGS: 8540 20:11:22 -256.547544 0.183473 BFGS: 8541 20:11:22 -256.547856 0.092536 BFGS: 8542 20:11:22 -256.547221 0.092674 BFGS: 8543 20:11:22 -256.547006 0.180737 BFGS: 8544 20:11:22 -256.547492 0.094813 BFGS: 8545 20:11:22 -256.547471 0.182932 BFGS: 8546 20:11:22 -256.547532 0.095332 BFGS: 8547 20:11:22 -256.547546 0.154590 BFGS: 8548 20:11:22 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0.183098 BFGS: 8573 20:11:23 -256.547542 0.183416 BFGS: 8574 20:11:23 -256.546632 0.093781 BFGS: 8575 20:11:23 -256.547174 0.092854 BFGS: 8576 20:11:23 -256.546940 0.180821 BFGS: 8577 20:11:23 -256.547480 0.094827 BFGS: 8578 20:11:23 -256.547461 0.182848 BFGS: 8579 20:11:23 -256.547527 0.095360 BFGS: 8580 20:11:23 -256.547547 0.154556 BFGS: 8581 20:11:23 -256.547538 0.095489 BFGS: 8582 20:11:24 -256.547545 0.095570 BFGS: 8583 20:11:24 -256.546693 0.180576 BFGS: 8584 20:11:24 -256.547271 0.182073 BFGS: 8585 20:11:24 -256.546885 0.093183 BFGS: 8586 20:11:24 -256.547318 0.093645 BFGS: 8587 20:11:24 -256.546669 0.180836 BFGS: 8588 20:11:24 -256.547526 0.183307 BFGS: 8589 20:11:24 -256.546621 0.093923 BFGS: 8590 20:11:24 -256.547166 0.093075 BFGS: 8591 20:11:24 -256.546908 0.181219 BFGS: 8592 20:11:24 -256.547480 0.094887 BFGS: 8593 20:11:24 -256.547451 0.182912 BFGS: 8594 20:11:24 -256.547530 0.095385 BFGS: 8595 20:11:24 -256.547542 0.183416 BFGS: 8596 20:11:24 -256.547540 0.095499 BFGS: 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-256.547547 0.154601 BFGS: 8622 20:11:25 -256.547536 0.095478 BFGS: 8623 20:11:25 -256.547543 0.095551 BFGS: 8624 20:11:25 -256.546696 0.181366 BFGS: 8625 20:11:25 -256.547248 0.182338 BFGS: 8626 20:11:25 -256.546901 0.093425 BFGS: 8627 20:11:25 -256.547313 0.093947 BFGS: 8628 20:11:25 -256.546661 0.181501 BFGS: 8629 20:11:25 -256.547523 0.183316 BFGS: 8630 20:11:26 -256.546636 0.094036 BFGS: 8631 20:11:26 -256.547147 0.093427 BFGS: 8632 20:11:26 -256.546921 0.181803 BFGS: 8633 20:11:26 -256.547466 0.094931 BFGS: 8634 20:11:26 -256.547458 0.183063 BFGS: 8635 20:11:26 -256.547519 0.095346 BFGS: 8636 20:11:26 -256.547550 0.095635 BFGS: 8637 20:11:26 -256.547257 0.182440 BFGS: 8638 20:11:26 -256.547468 0.183128 BFGS: 8639 20:11:26 -256.546700 0.093728 BFGS: 8640 20:11:26 -256.547183 0.093529 BFGS: 8641 20:11:26 -256.546872 0.181759 BFGS: 8642 20:11:26 -256.547487 0.095118 BFGS: 8643 20:11:26 -256.547426 0.182950 BFGS: 8644 20:11:26 -256.547538 0.095528 BFGS: 8645 20:11:26 -256.547524 0.183348 BFGS: 8646 20:11:26 -256.547549 0.095612 BFGS: 8647 20:11:26 -256.547546 0.154614 BFGS: 8648 20:11:26 -256.547551 0.095628 BFGS: 8649 20:11:26 -256.547549 0.154631 BFGS: 8650 20:11:26 -256.547551 0.122576 BFGS: 8651 20:11:26 -256.547531 0.095597 BFGS: 8652 20:11:26 -256.547539 0.095564 BFGS: 8653 20:11:26 -256.546278 0.184755 BFGS: 8654 20:11:27 -256.547283 0.183440 BFGS: 8655 20:11:27 -256.546689 0.094775 BFGS: 8656 20:11:27 -256.547255 0.094724 BFGS: 8657 20:11:27 -256.546562 0.184013 BFGS: 8658 20:11:27 -256.547538 0.183702 BFGS: 8659 20:11:27 -256.547566 0.094342 BFGS: 8660 20:11:27 -256.547100 0.094047 BFGS: 8661 20:11:27 -256.546817 0.183651 BFGS: 8662 20:11:27 -256.547472 0.094786 BFGS: 8663 20:11:27 -256.547436 0.183689 BFGS: 8664 20:11:27 -256.547529 0.095121 BFGS: 8665 20:11:27 -256.547538 0.183759 BFGS: 8666 20:11:27 -256.547541 0.095263 BFGS: 8667 20:11:27 -256.547548 0.095350 BFGS: 8668 20:11:27 -256.547480 0.183277 BFGS: 8669 20:11:27 -256.547535 0.183568 BFGS: 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-256.546669 0.181795 BFGS: 8695 20:11:28 -256.547231 0.182562 BFGS: 8696 20:11:28 -256.546893 0.093373 BFGS: 8697 20:11:28 -256.547306 0.094034 BFGS: 8698 20:11:28 -256.546642 0.181892 BFGS: 8699 20:11:28 -256.547520 0.183391 BFGS: 8700 20:11:28 -256.546627 0.093791 BFGS: 8701 20:11:28 -256.547133 0.093521 BFGS: 8702 20:11:29 -256.546915 0.182160 BFGS: 8703 20:11:29 -256.547460 0.094917 BFGS: 8704 20:11:29 -256.547457 0.183201 BFGS: 8705 20:11:29 -256.547516 0.095286 BFGS: 8706 20:11:29 -256.547549 0.095544 BFGS: 8707 20:11:29 -256.547247 0.182673 BFGS: 8708 20:11:29 -256.547466 0.183252 BFGS: 8709 20:11:29 -256.546697 0.093564 BFGS: 8710 20:11:29 -256.547171 0.093628 BFGS: 8711 20:11:29 -256.546874 0.182130 BFGS: 8712 20:11:29 -256.547481 0.095081 BFGS: 8713 20:11:29 -256.547427 0.183108 BFGS: 8714 20:11:29 -256.547535 0.095445 BFGS: 8715 20:11:29 -256.547527 0.183447 BFGS: 8716 20:11:29 -256.547546 0.095519 BFGS: 8717 20:11:29 -256.547549 0.154695 BFGS: 8718 20:11:29 -256.547548 0.095534 BFGS: 8719 20:11:29 -256.547550 0.095544 BFGS: 8720 20:11:29 -256.546419 0.182321 BFGS: 8721 20:11:29 -256.547275 0.182909 BFGS: 8722 20:11:29 -256.547026 0.093652 BFGS: 8723 20:11:29 -256.547336 0.094444 BFGS: 8724 20:11:29 -256.546808 0.182441 BFGS: 8725 20:11:29 -256.547532 0.183450 BFGS: 8726 20:11:30 -256.546804 0.093751 BFGS: 8727 20:11:30 -256.547176 0.094010 BFGS: 8728 20:11:30 -256.547051 0.182665 BFGS: 8729 20:11:30 -256.547448 0.095027 BFGS: 8730 20:11:30 -256.547497 0.183362 BFGS: 8731 20:11:30 -256.547500 0.095273 BFGS: 8732 20:11:30 -256.547531 0.095443 BFGS: 8733 20:11:30 -256.546412 0.182593 BFGS: 8734 20:11:30 -256.547262 0.182970 BFGS: 8735 20:11:30 -256.547009 0.093771 BFGS: 8736 20:11:30 -256.547330 0.094516 BFGS: 8737 20:11:30 -256.546780 0.182607 BFGS: 8738 20:11:30 -256.547527 0.183451 BFGS: 8739 20:11:30 -256.546787 0.093814 BFGS: 8740 20:11:30 -256.547168 0.094086 BFGS: 8741 20:11:30 -256.547035 0.182778 BFGS: 8742 20:11:30 -256.547448 0.095048 BFGS: 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-256.547025 0.182962 BFGS: 8768 20:11:31 -256.547448 0.095070 BFGS: 8769 20:11:31 -256.547488 0.183435 BFGS: 8770 20:11:31 -256.547501 0.095276 BFGS: 8771 20:11:31 -256.547534 0.095419 BFGS: 8772 20:11:31 -256.546386 0.183031 BFGS: 8773 20:11:32 -256.547245 0.183155 BFGS: 8774 20:11:32 -256.547009 0.093969 BFGS: 8775 20:11:32 -256.547330 0.094639 BFGS: 8776 20:11:32 -256.546761 0.182954 BFGS: 8777 20:11:32 -256.547519 0.183503 BFGS: 8778 20:11:32 -256.546788 0.093956 BFGS: 8779 20:11:32 -256.547165 0.094256 BFGS: 8780 20:11:32 -256.547024 0.183051 BFGS: 8781 20:11:32 -256.547447 0.095074 BFGS: 8782 20:11:32 -256.547488 0.183466 BFGS: 8783 20:11:32 -256.547501 0.095267 BFGS: 8784 20:11:32 -256.547534 0.095402 BFGS: 8785 20:11:32 -256.546386 0.183158 BFGS: 8786 20:11:32 -256.547243 0.183217 BFGS: 8787 20:11:32 -256.547010 0.094026 BFGS: 8788 20:11:32 -256.547331 0.094668 BFGS: 8789 20:11:32 -256.546759 0.183059 BFGS: 8790 20:11:32 -256.547518 0.183527 BFGS: 8791 20:11:32 -256.546790 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-256.547333 0.094757 BFGS: 8841 20:11:34 -256.546763 0.183407 BFGS: 8842 20:11:34 -256.547515 0.183619 BFGS: 8843 20:11:34 -256.546804 0.094173 BFGS: 8844 20:11:34 -256.547166 0.094456 BFGS: 8845 20:11:35 -256.547029 0.183414 BFGS: 8846 20:11:35 -256.547445 0.095073 BFGS: 8847 20:11:35 -256.547489 0.183609 BFGS: 8848 20:11:35 -256.547500 0.095215 BFGS: 8849 20:11:35 -256.547533 0.095315 BFGS: 8850 20:11:35 -256.546401 0.183660 BFGS: 8851 20:11:35 -256.547238 0.183482 BFGS: 8852 20:11:35 -256.547022 0.094266 BFGS: 8853 20:11:35 -256.547333 0.094775 BFGS: 8854 20:11:35 -256.546764 0.183480 BFGS: 8855 20:11:35 -256.547514 0.183640 BFGS: 8856 20:11:35 -256.546807 0.094214 BFGS: 8857 20:11:35 -256.547167 0.094488 BFGS: 8858 20:11:35 -256.547031 0.183473 BFGS: 8859 20:11:35 -256.547445 0.095072 BFGS: 8860 20:11:35 -256.547489 0.183633 BFGS: 8861 20:11:35 -256.547499 0.095205 BFGS: 8862 20:11:35 -256.547532 0.095300 BFGS: 8863 20:11:35 -256.546404 0.183741 BFGS: 8864 20:11:35 -256.547238 0.183527 BFGS: 8865 20:11:35 -256.547024 0.094308 BFGS: 8866 20:11:35 -256.547334 0.094791 BFGS: 8867 20:11:35 -256.546766 0.183550 BFGS: 8868 20:11:35 -256.547514 0.183661 BFGS: 8869 20:11:36 -256.546811 0.094253 BFGS: 8870 20:11:36 -256.547167 0.094519 BFGS: 8871 20:11:36 -256.547032 0.183528 BFGS: 8872 20:11:36 -256.547444 0.095070 BFGS: 8873 20:11:36 -256.547489 0.183657 BFGS: 8874 20:11:36 -256.547499 0.095196 BFGS: 8875 20:11:36 -256.547532 0.095284 BFGS: 8876 20:11:36 -256.546408 0.183818 BFGS: 8877 20:11:36 -256.547237 0.183570 BFGS: 8878 20:11:36 -256.547027 0.094347 BFGS: 8879 20:11:36 -256.547334 0.094806 BFGS: 8880 20:11:36 -256.546767 0.183615 BFGS: 8881 20:11:36 -256.547513 0.183681 BFGS: 8882 20:11:36 -256.546814 0.094293 BFGS: 8883 20:11:36 -256.547168 0.094548 BFGS: 8884 20:11:36 -256.547034 0.183581 BFGS: 8885 20:11:36 -256.547444 0.095069 BFGS: 8886 20:11:36 -256.547490 0.183679 BFGS: 8887 20:11:36 -256.547499 0.095186 BFGS: 8888 20:11:36 -256.547532 0.095270 BFGS: 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0.094971 BFGS: 9887 20:12:19 -256.547484 0.184225 BFGS: 9888 20:12:19 -256.547484 0.094931 BFGS: 9889 20:12:19 -256.547523 0.094907 BFGS: 9890 20:12:19 -256.547418 0.185893 BFGS: 9891 20:12:19 -256.547164 0.184681 BFGS: 9892 20:12:19 -256.547007 0.095242 BFGS: 9893 20:12:19 -256.547316 0.095023 BFGS: 9894 20:12:19 -256.547786 0.185335 BFGS: 9895 20:12:19 -256.547484 0.184217 BFGS: 9896 20:12:19 -256.546793 0.095390 BFGS: 9897 20:12:19 -256.547127 0.095144 BFGS: 9898 20:12:19 -256.546978 0.184867 BFGS: 9899 20:12:19 -256.547421 0.094971 BFGS: 9900 20:12:19 -256.547484 0.184226 BFGS: 9901 20:12:19 -256.547484 0.094930 BFGS: 9902 20:12:19 -256.547523 0.094906 BFGS: 9903 20:12:19 -256.547415 0.185904 BFGS: 9904 20:12:19 -256.547163 0.184685 BFGS: 9905 20:12:19 -256.547006 0.095245 BFGS: 9906 20:12:19 -256.547315 0.095024 BFGS: 9907 20:12:19 -256.547785 0.185343 BFGS: 9908 20:12:19 -256.547484 0.184219 BFGS: 9909 20:12:20 -256.546791 0.095396 BFGS: 9910 20:12:20 -256.547126 0.095146 BFGS: 9911 20:12:20 -256.546977 0.184874 BFGS: 9912 20:12:20 -256.547420 0.094971 BFGS: 9913 20:12:20 -256.547484 0.184228 BFGS: 9914 20:12:20 -256.547483 0.094929 BFGS: 9915 20:12:20 -256.547522 0.094905 BFGS: 9916 20:12:20 -256.547413 0.185915 BFGS: 9917 20:12:20 -256.547163 0.184690 BFGS: 9918 20:12:20 -256.547004 0.095249 BFGS: 9919 20:12:20 -256.547315 0.095025 BFGS: 9920 20:12:20 -256.547783 0.185352 BFGS: 9921 20:12:20 -256.547484 0.184221 BFGS: 9922 20:12:20 -256.546789 0.095401 BFGS: 9923 20:12:20 -256.547125 0.095148 BFGS: 9924 20:12:20 -256.546976 0.184880 BFGS: 9925 20:12:20 -256.547420 0.094971 BFGS: 9926 20:12:20 -256.547484 0.184229 BFGS: 9927 20:12:20 -256.547483 0.094929 BFGS: 9928 20:12:20 -256.547522 0.094904 BFGS: 9929 20:12:20 -256.547410 0.185926 BFGS: 9930 20:12:20 -256.547162 0.184695 BFGS: 9931 20:12:20 -256.547003 0.095253 BFGS: 9932 20:12:20 -256.547314 0.095025 BFGS: 9933 20:12:21 -256.547781 0.185361 BFGS: 9934 20:12:21 -256.547484 0.184223 BFGS: 9935 20:12:21 -256.546788 0.095406 BFGS: 9936 20:12:21 -256.547124 0.095151 BFGS: 9937 20:12:21 -256.546975 0.184886 BFGS: 9938 20:12:21 -256.547419 0.094971 BFGS: 9939 20:12:21 -256.547484 0.184231 BFGS: 9940 20:12:21 -256.547483 0.094928 BFGS: 9941 20:12:21 -256.547522 0.094903 BFGS: 9942 20:12:21 -256.547407 0.185936 BFGS: 9943 20:12:21 -256.547161 0.184699 BFGS: 9944 20:12:21 -256.547002 0.095256 BFGS: 9945 20:12:21 -256.547313 0.095026 BFGS: 9946 20:12:21 -256.547779 0.185369 BFGS: 9947 20:12:21 -256.547484 0.184224 BFGS: 9948 20:12:21 -256.546786 0.095411 BFGS: 9949 20:12:21 -256.547122 0.095153 BFGS: 9950 20:12:21 -256.546974 0.184892 BFGS: 9951 20:12:21 -256.547419 0.094971 BFGS: 9952 20:12:21 -256.547484 0.184232 BFGS: 9953 20:12:21 -256.547482 0.094928 BFGS: 9954 20:12:21 -256.547522 0.094903 BFGS: 9955 20:12:21 -256.547405 0.185947 BFGS: 9956 20:12:21 -256.547160 0.184704 BFGS: 9957 20:12:22 -256.547001 0.095260 BFGS: 9958 20:12:22 -256.547312 0.095027 BFGS: 9959 20:12:22 -256.547777 0.185378 BFGS: 9960 20:12:22 -256.547484 0.184226 BFGS: 9961 20:12:22 -256.546784 0.095416 BFGS: 9962 20:12:22 -256.547121 0.095155 BFGS: 9963 20:12:22 -256.546973 0.184898 BFGS: 9964 20:12:22 -256.547418 0.094971 BFGS: 9965 20:12:22 -256.547484 0.184234 BFGS: 9966 20:12:22 -256.547482 0.094928 BFGS: 9967 20:12:22 -256.547521 0.094902 BFGS: 9968 20:12:22 -256.547402 0.185957 BFGS: 9969 20:12:22 -256.547159 0.184708 BFGS: 9970 20:12:22 -256.546999 0.095263 BFGS: 9971 20:12:22 -256.547312 0.095028 BFGS: 9972 20:12:22 -256.547775 0.185386 BFGS: 9973 20:12:22 -256.547484 0.184228 BFGS: 9974 20:12:22 -256.546782 0.095421 BFGS: 9975 20:12:22 -256.547120 0.095158 BFGS: 9976 20:12:22 -256.546972 0.184904 BFGS: 9977 20:12:22 -256.547418 0.094971 BFGS: 9978 20:12:22 -256.547485 0.184235 BFGS: 9979 20:12:22 -256.547482 0.094927 BFGS: 9980 20:12:22 -256.547521 0.094901 BFGS: 9981 20:12:23 -256.547399 0.185967 BFGS: 9982 20:12:23 -256.547159 0.184712 BFGS: 9983 20:12:23 -256.546998 0.095266 BFGS: 9984 20:12:23 -256.547311 0.095029 BFGS: 9985 20:12:23 -256.547773 0.185394 BFGS: 9986 20:12:23 -256.547484 0.184229 BFGS: 9987 20:12:23 -256.546781 0.095425 BFGS: 9988 20:12:23 -256.547119 0.095160 BFGS: 9989 20:12:23 -256.546971 0.184909 BFGS: 9990 20:12:23 -256.547417 0.094971 BFGS: 9991 20:12:23 -256.547485 0.184236 BFGS: 9992 20:12:23 -256.547481 0.094927 BFGS: 9993 20:12:23 -256.547521 0.094901 BFGS: 9994 20:12:23 -256.547396 0.185977 BFGS: 9995 20:12:23 -256.547158 0.184717 BFGS: 9996 20:12:23 -256.546997 0.095269 BFGS: 9997 20:12:23 -256.547310 0.095030 BFGS: 9998 20:12:23 -256.547771 0.185402 BFGS: 9999 20:12:23 -256.547484 0.184231 BFGS: 10000 20:12:23 -256.546779 0.095430 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.11207946984404461 eV/Angstrom Maximum stress component: 0.0028750426620044907 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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 = [[0.73530336 0.56196959 0.04266669] [0.26469664 0.06196959 0.45733331] [0.26469664 0.43803041 0.95733331] [0.73530336 0.93803041 0.54266669] [0.76453414 0.48385163 0.13913182] [0.23546586 0.98385163 0.36086818] [0.23546586 0.51614837 0.86086818] [0.76453414 0.01614837 0.63913182] [0.87371742 0.25486538 0.15270515] [0.12628258 0.75486538 0.34729485] [0.12628258 0.74513462 0.84729485] [0.87371742 0.24513462 0.65270515] [0.67042945 0.62047694 0.23209376] [0.32957055 0.12047694 0.26790624] [0.32957055 0.37952306 0.76790624] [0.67042945 0.87952306 0.73209376] [0.84563078 0.22606192 0.97635486] [0.15436922 0.72606192 0.52364514] [0.15436922 0.77393808 0.02364514] [0.84563078 0.27393808 0.47635486] [0.75880597 0.4716791 0.89447465] [0.24119403 0.9716791 0.60552535] [0.24119403 0.5283209 0.10552535] [0.75880597 0.0283209 0.39447465] [0.62016833 0.89822554 0.10523013] [0.37983167 0.39822554 0.39476987] [0.37983167 0.10177446 0.89476987] [0.62016833 0.60177446 0.60523013] [0.63356925 0.84039737 0.96558307] [0.36643075 0.34039737 0.53441693] [0.36643075 0.15960263 0.03441693] [0.63356925 0.65960263 0.46558307] [0.78785029 0.39998128 0.96170052] [0.21214971 0.89998128 0.53829948] [0.21214971 0.60001872 0.03829948] [0.78785029 0.10001872 0.46170052] [0.65480364 0.79643787 0.03754769] [0.34519636 0.29643787 0.46245231] [0.34519636 0.20356213 0.96245231] [0.65480364 0.70356213 0.53754769] [0.95589955 0.08244848 0.16273363] [0.04410045 0.58244848 0.33726637] [0.04410045 0.91755152 0.83726637] [0.95589955 0.41755152 0.66273363] [0.59786139 0.7242175 0.30144983] [0.40213861 0.2242175 0.19855017] [0.40213861 0.2757825 0.69855017] [0.59786139 0.7757825 0.80144983]] cellpar = Cell([[6.994024098924832, -2.1881699914986008e-16, 0.37699024882218507], [-8.744583709360753e-17, 5.3022543416767505, -1.9806938014863408e-17], [2.396684500510657, -1.2376266121773838e-16, 13.305614301101494]]) forces = [[ 7.41567294e-04 -6.63699152e-04 -4.66446244e-04] [-7.41567294e-04 -6.63699152e-04 4.66446244e-04] [-7.41567294e-04 6.63699152e-04 4.66446244e-04] [ 7.41567294e-04 6.63699152e-04 -4.66446244e-04] [ 7.25762919e-03 -2.67697341e-03 5.61458280e-03] [-7.25762919e-03 -2.67697341e-03 -5.61458280e-03] [-7.25762919e-03 2.67697341e-03 -5.61458280e-03] [ 7.25762919e-03 2.67697341e-03 5.61458280e-03] [-1.96160844e-03 -8.19644182e-03 2.81938557e-03] [ 1.96160844e-03 -8.19644182e-03 -2.81938557e-03] [ 1.96160844e-03 8.19644182e-03 -2.81938557e-03] [-1.96160844e-03 8.19644182e-03 2.81938557e-03] [ 7.31224737e-04 -1.57408598e-03 -2.68969194e-03] [-7.31224737e-04 -1.57408598e-03 2.68969194e-03] [-7.31224737e-04 1.57408598e-03 2.68969194e-03] [ 7.31224737e-04 1.57408598e-03 -2.68969194e-03] [ 7.91776164e-05 -6.00280687e-04 -2.11489213e-04] [-7.91776164e-05 -6.00280687e-04 2.11489213e-04] [-7.91776164e-05 6.00280687e-04 2.11489213e-04] [ 7.91776164e-05 6.00280687e-04 -2.11489213e-04] [-1.80266656e-04 -3.39545676e-04 -7.89231532e-04] [ 1.80266656e-04 -3.39545676e-04 7.89231532e-04] [ 1.80266656e-04 3.39545676e-04 7.89231532e-04] [-1.80266656e-04 3.39545676e-04 -7.89231532e-04] [ 8.30463290e-04 1.15277282e-03 7.02709450e-04] [-8.30463290e-04 1.15277282e-03 -7.02709450e-04] [-8.30463290e-04 -1.15277282e-03 -7.02709450e-04] [ 8.30463290e-04 -1.15277282e-03 7.02709450e-04] [-1.25602922e-04 8.20798923e-04 -7.26129102e-04] [ 1.25602922e-04 8.20798923e-04 7.26129102e-04] [ 1.25602922e-04 -8.20798923e-04 7.26129102e-04] [-1.25602922e-04 -8.20798923e-04 -7.26129102e-04] [ 5.98205585e-04 -3.88699825e-03 -6.42045998e-03] [-5.98205585e-04 -3.88699825e-03 6.42045998e-03] [-5.98205585e-04 3.88699825e-03 6.42045998e-03] [ 5.98205585e-04 3.88699825e-03 -6.42045998e-03] [ 1.46392223e-02 1.26643804e-02 6.81685132e-03] [-1.46392223e-02 1.26643804e-02 -6.81685132e-03] [-1.46392223e-02 -1.26643804e-02 -6.81685132e-03] [ 1.46392223e-02 -1.26643804e-02 6.81685132e-03] [ 1.07685671e-02 -2.11751008e-02 3.05446650e-02] [-1.07685671e-02 -2.11751008e-02 -3.05446650e-02] [-1.07685671e-02 2.11751008e-02 -3.05446650e-02] [ 1.07685671e-02 2.11751008e-02 3.05446650e-02] [ 1.12079470e-01 2.62424912e-02 -1.86021652e-02] [-1.12079470e-01 2.62424912e-02 1.86021652e-02] [-1.12079470e-01 -2.62424912e-02 1.86021652e-02] [ 1.12079470e-01 -2.62424912e-02 -1.86021652e-02]] stress = [2.87504266e-03 6.56903340e-04 5.04723328e-04 4.40686645e-21 5.67740192e-05 4.18242563e-20] energy per atom = -5.275569797032289 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0