element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB5CD2_mP18_7_a_5a_a_2a 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6674', '0.48440118', '0.9528622', '154.3699', '0.50757975', '0.63150244', '0.82005796', '0.14828176', '0.089698557', '0.14553151', '0.12748044', '0.72978927', '0.097874504', '0.86048638', '0.89046401', '0.96236551', '0.83957193', '0.96138101', '0.75968506', '0.51393966', '0.45879966', '0.74309427', '0.99300966', '0.91526278', '0.99127386', '0.35582606', '0.58223669', '0.793376', '0.65112437', '0.86316392', '0.92554132'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'H', 'N', 'O', 'O'] representative atom coordinates = [[0.49242025 0.63150244 0.68752179] [0.85171824 0.08969856 0.00275025] [0.87251956 0.72978927 0.02960594] [0.13951362 0.89046401 0.89812087] [0.16042807 0.96138101 0.07988687] [0.48606034 0.45879966 0.77084539] [0.00699034 0.91526278 0.0017358 ] [0.64417394 0.58223669 0.56245006] [0.34887563 0.86316392 0.72558305]] spacegroup = 7 cell = [[4.211, 0, 0], [0, 4.6829, 0], [1.0839645827447, 0, 9.1477012234416]] ========================================= Step Time Energy fmax BFGS: 0 16:06:35 -70.639442 14.901761 BFGS: 1 16:06:35 -71.230984 10.525675 BFGS: 2 16:06:35 -72.636393 4.219763 BFGS: 3 16:06:35 -73.383178 5.831012 BFGS: 4 16:06:36 -73.998060 9.934609 BFGS: 5 16:06:36 -74.283270 17.453482 BFGS: 6 16:06:36 -73.169472 24.202778 BFGS: 7 16:06:36 -74.785496 5.162049 BFGS: 8 16:06:36 -74.907369 2.909533 BFGS: 9 16:06:36 -74.981590 3.377326 BFGS: 10 16:06:36 -75.023661 0.798131 BFGS: 11 16:06:36 -75.047680 0.791194 BFGS: 12 16:06:36 -75.081996 1.218595 BFGS: 13 16:06:36 -75.113571 1.031755 BFGS: 14 16:06:36 -75.150584 0.487596 BFGS: 15 16:06:36 -75.170088 0.912884 BFGS: 16 16:06:36 -75.188569 1.063203 BFGS: 17 16:06:36 -75.213804 1.000615 BFGS: 18 16:06:36 -75.239797 0.770594 BFGS: 19 16:06:36 -75.260740 0.723776 BFGS: 20 16:06:37 -75.276259 0.550809 BFGS: 21 16:06:37 -75.293451 0.643983 BFGS: 22 16:06:37 -75.302620 0.962727 BFGS: 23 16:06:37 -75.325982 0.801307 BFGS: 24 16:06:37 -75.343700 0.540160 BFGS: 25 16:06:37 -75.366026 0.424724 BFGS: 26 16:06:37 -75.378701 0.425708 BFGS: 27 16:06:37 -75.378568 0.516489 BFGS: 28 16:06:37 -75.403672 0.672332 BFGS: 29 16:06:37 -75.416823 0.439724 BFGS: 30 16:06:37 -75.424261 0.191809 BFGS: 31 16:06:37 -75.431150 0.237396 BFGS: 32 16:06:37 -75.443180 0.286782 BFGS: 33 16:06:37 -75.452937 0.343630 BFGS: 34 16:06:37 -75.461371 0.386437 BFGS: 35 16:06:37 -75.466564 0.284436 BFGS: 36 16:06:37 -75.466856 0.199266 BFGS: 37 16:06:38 -75.471092 0.186632 BFGS: 38 16:06:38 -75.480939 0.201291 BFGS: 39 16:06:38 -75.487333 0.363369 BFGS: 40 16:06:38 -75.493010 0.290790 BFGS: 41 16:06:38 -75.499664 0.375387 BFGS: 42 16:06:38 -75.502522 0.197617 BFGS: 43 16:06:38 -75.506755 0.156936 BFGS: 44 16:06:38 -75.510882 0.208133 BFGS: 45 16:06:38 -75.517684 0.313324 BFGS: 46 16:06:38 -75.525601 0.415441 BFGS: 47 16:06:38 -75.535342 0.453925 BFGS: 48 16:06:38 -75.545639 0.375088 BFGS: 49 16:06:38 -75.554235 0.245769 BFGS: 50 16:06:38 -75.559455 0.262999 BFGS: 51 16:06:38 -75.565018 0.279388 BFGS: 52 16:06:38 -75.570074 0.258289 BFGS: 53 16:06:39 -75.583608 0.251988 BFGS: 54 16:06:39 -75.591666 0.282088 BFGS: 55 16:06:39 -75.604202 0.271769 BFGS: 56 16:06:39 -75.609597 0.232290 BFGS: 57 16:06:39 -75.623422 0.277193 BFGS: 58 16:06:39 -75.629153 0.261933 BFGS: 59 16:06:39 -75.636713 0.288102 BFGS: 60 16:06:39 -75.642708 0.287061 BFGS: 61 16:06:39 -75.647905 0.289552 BFGS: 62 16:06:39 -75.653899 0.277106 BFGS: 63 16:06:39 -75.663961 0.222014 BFGS: 64 16:06:39 -75.668851 0.336235 BFGS: 65 16:06:39 -75.674957 0.471464 BFGS: 66 16:06:39 -75.680924 0.411256 BFGS: 67 16:06:39 -75.691012 0.305074 BFGS: 68 16:06:39 -75.699593 0.316560 BFGS: 69 16:06:40 -75.703806 0.222234 BFGS: 70 16:06:40 -75.708611 0.211113 BFGS: 71 16:06:40 -75.715034 0.194767 BFGS: 72 16:06:40 -75.719848 0.137342 BFGS: 73 16:06:40 -75.722007 0.169444 BFGS: 74 16:06:40 -75.722889 0.112695 BFGS: 75 16:06:40 -75.723796 0.110717 BFGS: 76 16:06:40 -75.724778 0.087722 BFGS: 77 16:06:40 -75.726009 0.078307 BFGS: 78 16:06:40 -75.727237 0.077806 BFGS: 79 16:06:40 -75.729083 0.094565 BFGS: 80 16:06:40 -75.731787 0.141440 BFGS: 81 16:06:40 -75.733217 0.176465 BFGS: 82 16:06:40 -75.739543 0.186276 BFGS: 83 16:06:40 -75.742996 0.199653 BFGS: 84 16:06:40 -75.746404 0.203081 BFGS: 85 16:06:41 -75.749489 0.269474 BFGS: 86 16:06:41 -75.754262 0.252947 BFGS: 87 16:06:41 -75.757748 0.286245 BFGS: 88 16:06:41 -75.761928 0.301419 BFGS: 89 16:06:41 -75.766891 0.279708 BFGS: 90 16:06:41 -75.770441 0.269620 BFGS: 91 16:06:41 -75.774066 0.233484 BFGS: 92 16:06:41 -75.776602 0.191980 BFGS: 93 16:06:41 -75.779181 0.134027 BFGS: 94 16:06:41 -75.781453 0.106786 BFGS: 95 16:06:41 -75.784799 0.189391 BFGS: 96 16:06:41 -75.787459 0.380399 BFGS: 97 16:06:41 -75.790476 0.459742 BFGS: 98 16:06:41 -75.795862 0.278654 BFGS: 99 16:06:41 -75.799245 0.440802 BFGS: 100 16:06:41 -75.800513 0.564371 BFGS: 101 16:06:41 -75.804758 0.204362 BFGS: 102 16:06:41 -75.805593 0.207208 BFGS: 103 16:06:41 -75.807365 0.130793 BFGS: 104 16:06:41 -75.809729 0.291771 BFGS: 105 16:06:41 -75.811840 0.206630 BFGS: 106 16:06:41 -75.814701 0.221168 BFGS: 107 16:06:41 -75.818610 0.199441 BFGS: 108 16:06:41 -75.822005 0.233188 BFGS: 109 16:06:41 -75.825424 0.246882 BFGS: 110 16:06:42 -75.829324 0.258317 BFGS: 111 16:06:42 -75.832056 0.246582 BFGS: 112 16:06:42 -75.835764 0.249359 BFGS: 113 16:06:42 -75.838185 0.304942 BFGS: 114 16:06:42 -75.845588 0.208124 BFGS: 115 16:06:42 -75.848914 0.234244 BFGS: 116 16:06:42 -75.852677 0.255767 BFGS: 117 16:06:42 -75.853729 0.065729 BFGS: 118 16:06:42 -75.854257 0.058216 BFGS: 119 16:06:42 -75.854778 0.102198 BFGS: 120 16:06:42 -75.855625 0.101524 BFGS: 121 16:06:42 -75.856411 0.175629 BFGS: 122 16:06:42 -75.856970 0.117245 BFGS: 123 16:06:42 -75.857186 0.051131 BFGS: 124 16:06:42 -75.857300 0.040663 BFGS: 125 16:06:42 -75.857426 0.036733 BFGS: 126 16:06:42 -75.857541 0.047435 BFGS: 127 16:06:42 -75.857669 0.047991 BFGS: 128 16:06:42 -75.857838 0.041047 BFGS: 129 16:06:42 -75.858142 0.049787 BFGS: 130 16:06:42 -75.858044 0.069144 BFGS: 131 16:06:42 -75.858890 0.165829 BFGS: 132 16:06:43 -75.859481 0.080271 BFGS: 133 16:06:43 -75.859850 0.042231 BFGS: 134 16:06:43 -75.860252 0.076551 BFGS: 135 16:06:43 -75.860449 0.073752 BFGS: 136 16:06:43 -75.860688 0.058295 BFGS: 137 16:06:43 -75.861065 0.044613 BFGS: 138 16:06:43 -75.861292 0.033725 BFGS: 139 16:06:43 -75.861405 0.054063 BFGS: 140 16:06:43 -75.861485 0.079401 BFGS: 141 16:06:43 -75.861546 0.073569 BFGS: 142 16:06:43 -75.861627 0.065229 BFGS: 143 16:06:43 -75.861740 0.033085 BFGS: 144 16:06:43 -75.861840 0.025063 BFGS: 145 16:06:43 -75.861909 0.034852 BFGS: 146 16:06:43 -75.861972 0.038227 BFGS: 147 16:06:43 -75.862099 0.059603 BFGS: 148 16:06:43 -75.860991 0.091610 BFGS: 149 16:06:43 -75.861755 0.129411 BFGS: 150 16:06:43 -75.863192 0.174760 BFGS: 151 16:06:43 -75.864889 0.166574 BFGS: 152 16:06:43 -75.867186 0.157365 BFGS: 153 16:06:43 -75.868789 0.156282 BFGS: 154 16:06:43 -75.870504 0.150537 BFGS: 155 16:06:44 -75.872294 0.152066 BFGS: 156 16:06:44 -75.871087 0.175623 BFGS: 157 16:06:44 -75.869677 0.198815 BFGS: 158 16:06:44 -75.872091 0.238545 BFGS: 159 16:06:44 -75.878757 0.231118 BFGS: 160 16:06:44 -75.877627 0.234062 BFGS: 161 16:06:44 -75.878024 0.357603 BFGS: 162 16:06:44 -75.879621 0.171090 BFGS: 163 16:06:44 -75.882549 0.263026 BFGS: 164 16:06:44 -75.885158 0.237604 BFGS: 165 16:06:44 -75.888807 0.284422 BFGS: 166 16:06:44 -75.892278 0.148283 BFGS: 167 16:06:44 -75.893604 0.245850 BFGS: 168 16:06:44 -75.898281 0.269064 BFGS: 169 16:06:44 -75.899223 0.259900 BFGS: 170 16:06:44 -75.900957 0.242838 BFGS: 171 16:06:45 -75.904157 0.243055 BFGS: 172 16:06:45 -75.910991 0.201364 BFGS: 173 16:06:45 -75.914396 0.407617 BFGS: 174 16:06:45 -75.916824 0.332473 BFGS: 175 16:06:45 -75.919354 0.283701 BFGS: 176 16:06:45 -75.922967 0.209022 BFGS: 177 16:06:45 -75.924242 0.240199 BFGS: 178 16:06:45 -75.926510 0.265701 BFGS: 179 16:06:45 -75.928033 0.246231 BFGS: 180 16:06:45 -75.930339 0.185806 BFGS: 181 16:06:46 -75.932628 0.112220 BFGS: 182 16:06:46 -75.932234 0.081014 BFGS: 183 16:06:46 -75.932640 0.060287 BFGS: 184 16:06:46 -75.933164 0.076247 BFGS: 185 16:06:46 -75.933848 0.083382 BFGS: 186 16:06:46 -75.935218 0.170801 BFGS: 187 16:06:46 -75.936402 0.147190 BFGS: 188 16:06:46 -75.938124 0.171541 BFGS: 189 16:06:46 -75.939758 0.138913 BFGS: 190 16:06:46 -75.940211 0.145138 BFGS: 191 16:06:47 -75.941283 0.150134 BFGS: 192 16:06:47 -75.942183 0.162227 BFGS: 193 16:06:47 -75.943130 0.126622 BFGS: 194 16:06:47 -75.947069 0.120741 BFGS: 195 16:06:47 -75.947865 0.045021 BFGS: 196 16:06:47 -75.948051 0.049827 BFGS: 197 16:06:47 -75.948191 0.034203 BFGS: 198 16:06:47 -75.948330 0.032290 BFGS: 199 16:06:47 -75.945497 0.071946 BFGS: 200 16:06:47 -75.945814 0.059517 BFGS: 201 16:06:47 -75.945960 0.079291 BFGS: 202 16:06:47 -75.946284 0.050180 BFGS: 203 16:06:47 -75.946395 0.038048 BFGS: 204 16:06:47 -75.946577 0.029842 BFGS: 205 16:06:47 -75.946689 0.048594 BFGS: 206 16:06:47 -75.946829 0.067344 BFGS: 207 16:06:47 -75.947047 0.067360 BFGS: 208 16:06:47 -75.947245 0.064508 BFGS: 209 16:06:48 -75.947428 0.051588 BFGS: 210 16:06:48 -75.944928 0.053077 BFGS: 211 16:06:48 -75.944098 0.051870 BFGS: 212 16:06:48 -75.944128 0.049220 BFGS: 213 16:06:48 -75.945150 0.042632 BFGS: 214 16:06:48 -75.945376 0.064436 BFGS: 215 16:06:48 -75.945861 0.101271 BFGS: 216 16:06:48 -75.946958 0.139314 BFGS: 217 16:06:48 -75.947027 0.149667 BFGS: 218 16:06:48 -75.947839 0.145387 BFGS: 219 16:06:48 -75.948712 0.137250 BFGS: 220 16:06:48 -75.944438 0.121177 BFGS: 221 16:06:48 -75.945284 0.107534 BFGS: 222 16:06:48 -75.945899 0.095626 BFGS: 223 16:06:48 -75.947138 0.080710 BFGS: 224 16:06:48 -75.947530 0.070667 BFGS: 225 16:06:48 -75.947858 0.057663 BFGS: 226 16:06:48 -75.948090 0.044734 BFGS: 227 16:06:48 -75.948258 0.045139 BFGS: 228 16:06:49 -75.948356 0.038400 BFGS: 229 16:06:49 -75.948387 0.032117 BFGS: 230 16:06:49 -75.948398 0.030911 BFGS: 231 16:06:49 -75.948405 0.029342 BFGS: 232 16:06:49 -75.948407 0.027588 BFGS: 233 16:06:49 -75.948411 0.026095 BFGS: 234 16:06:49 -75.948420 0.027464 BFGS: 235 16:06:49 -75.948442 0.034332 BFGS: 236 16:06:49 -75.948497 0.049372 BFGS: 237 16:06:49 -75.948622 0.082827 BFGS: 238 16:06:49 -75.948846 0.098213 BFGS: 239 16:06:49 -75.949228 0.097520 BFGS: 240 16:06:49 -75.949549 0.050277 BFGS: 241 16:06:49 -75.949676 0.016397 BFGS: 242 16:06:49 -75.949680 0.014905 BFGS: 243 16:06:49 -75.949485 0.065170 BFGS: 244 16:06:49 -75.949685 0.015748 BFGS: 245 16:06:49 -75.949688 0.013678 BFGS: 246 16:06:49 -75.949699 0.013077 BFGS: 247 16:06:49 -75.949699 0.013235 BFGS: 248 16:06:50 -75.950467 0.013988 BFGS: 249 16:06:50 -75.950445 0.016472 BFGS: 250 16:06:50 -75.950467 0.014543 BFGS: 251 16:06:50 -75.950466 0.014478 BFGS: 252 16:06:50 -75.950462 0.014378 BFGS: 253 16:06:50 -75.950461 0.014367 BFGS: 254 16:06:50 -75.950459 0.014346 BFGS: 255 16:06:50 -75.950458 0.014307 BFGS: 256 16:06:50 -75.950458 0.014237 BFGS: 257 16:06:50 -75.950459 0.014695 BFGS: 258 16:06:50 -75.950464 0.020622 BFGS: 259 16:06:50 -75.950478 0.030336 BFGS: 260 16:06:50 -75.950517 0.045928 BFGS: 261 16:06:50 -75.950618 0.070397 BFGS: 262 16:06:50 -75.950731 0.083930 BFGS: 263 16:06:50 -75.950086 0.091737 BFGS: 264 16:06:50 -75.950224 0.096526 BFGS: 265 16:06:50 -75.950363 0.099329 BFGS: 266 16:06:50 -75.950505 0.100300 BFGS: 267 16:06:50 -75.950647 0.099905 BFGS: 268 16:06:50 -75.950791 0.098282 BFGS: 269 16:06:51 -75.950935 0.095552 BFGS: 270 16:06:51 -75.951079 0.091825 BFGS: 271 16:06:51 -75.951227 0.087276 BFGS: 272 16:06:51 -75.951361 0.087468 BFGS: 273 16:06:51 -75.951502 0.100395 BFGS: 274 16:06:51 -75.954441 0.114006 BFGS: 275 16:06:51 -75.954509 0.128940 BFGS: 276 16:06:51 -75.954794 0.127228 BFGS: 277 16:06:51 -75.954851 0.127312 BFGS: 278 16:06:51 -75.954970 0.131428 BFGS: 279 16:06:51 -75.955106 0.134161 BFGS: 280 16:06:51 -75.955257 0.133433 BFGS: 281 16:06:51 -75.955419 0.127788 BFGS: 282 16:06:51 -75.955566 0.119666 BFGS: 283 16:06:51 -75.955717 0.105806 BFGS: 284 16:06:51 -75.955856 0.089820 BFGS: 285 16:06:51 -75.954855 0.070490 BFGS: 286 16:06:51 -75.954943 0.050762 BFGS: 287 16:06:51 -75.955004 0.028001 BFGS: 288 16:06:51 -75.955029 0.022215 BFGS: 289 16:06:51 -75.955061 0.017032 BFGS: 290 16:06:52 -75.955112 0.023484 BFGS: 291 16:06:52 -75.955431 0.092359 BFGS: 292 16:06:52 -75.955148 0.040294 BFGS: 293 16:06:52 -75.955165 0.027487 BFGS: 294 16:06:52 -75.955196 0.017262 BFGS: 295 16:06:52 -75.955485 0.091572 BFGS: 296 16:06:52 -75.955212 0.017992 BFGS: 297 16:06:52 -75.955219 0.016933 BFGS: 298 16:06:52 -75.955513 0.092198 BFGS: 299 16:06:52 -75.955227 0.016806 BFGS: 300 16:06:52 -75.955549 0.090453 BFGS: 301 16:06:52 -75.955231 0.016914 BFGS: 302 16:06:52 -75.955232 0.016631 BFGS: 303 16:06:52 -75.955555 0.091530 BFGS: 304 16:06:52 -75.955237 0.017404 BFGS: 305 16:06:52 -75.955559 0.090884 BFGS: 306 16:06:52 -75.955238 0.017932 BFGS: 307 16:06:53 -75.955237 0.017527 BFGS: 308 16:06:53 -75.955236 0.017004 BFGS: 309 16:06:53 -75.955236 0.016454 BFGS: 310 16:06:53 -75.955557 0.091330 BFGS: 311 16:06:53 -75.955558 0.091202 BFGS: 312 16:06:53 -75.955237 0.021152 BFGS: 313 16:06:53 -75.955238 0.018473 BFGS: 314 16:06:53 -75.955237 0.016643 BFGS: 315 16:06:53 -75.955237 0.016551 BFGS: 316 16:06:53 -75.955555 0.091130 BFGS: 317 16:06:53 -75.955238 0.016631 BFGS: 318 16:06:54 -75.955238 0.016604 BFGS: 319 16:06:54 -75.955521 0.090750 BFGS: 320 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-75.942538 0.170795 BFGS: 9684 16:15:00 -75.954429 0.091182 BFGS: 9685 16:15:00 -75.951811 0.043164 BFGS: 9686 16:15:00 -75.952780 0.031488 BFGS: 9687 16:15:00 -75.951319 0.113087 BFGS: 9688 16:15:00 -75.953411 0.026114 BFGS: 9689 16:15:00 -75.953811 0.024309 BFGS: 9690 16:15:00 -75.946557 0.145175 BFGS: 9691 16:15:00 -75.954157 0.022515 BFGS: 9692 16:15:00 -75.954411 0.021076 BFGS: 9693 16:15:00 -75.942534 0.170819 BFGS: 9694 16:15:00 -75.954429 0.091185 BFGS: 9695 16:15:00 -75.951810 0.043173 BFGS: 9696 16:15:00 -75.952780 0.031491 BFGS: 9697 16:15:01 -75.951317 0.113097 BFGS: 9698 16:15:01 -75.953411 0.026116 BFGS: 9699 16:15:01 -75.953811 0.024310 BFGS: 9700 16:15:01 -75.946554 0.145194 BFGS: 9701 16:15:01 -75.954157 0.022516 BFGS: 9702 16:15:01 -75.954411 0.021077 BFGS: 9703 16:15:01 -75.942530 0.170843 BFGS: 9704 16:15:01 -75.954429 0.091188 BFGS: 9705 16:15:01 -75.951810 0.043182 BFGS: 9706 16:15:01 -75.952779 0.031493 BFGS: 9707 16:15:01 -75.951316 0.113108 BFGS: 9708 16:15:01 -75.953411 0.026117 BFGS: 9709 16:15:01 -75.953811 0.024311 BFGS: 9710 16:15:01 -75.946551 0.145213 BFGS: 9711 16:15:01 -75.954157 0.022516 BFGS: 9712 16:15:01 -75.954411 0.021077 BFGS: 9713 16:15:01 -75.942526 0.170867 BFGS: 9714 16:15:01 -75.954428 0.091191 BFGS: 9715 16:15:01 -75.951809 0.043191 BFGS: 9716 16:15:01 -75.952779 0.031496 BFGS: 9717 16:15:01 -75.951314 0.113119 BFGS: 9718 16:15:02 -75.953411 0.026119 BFGS: 9719 16:15:02 -75.953810 0.024311 BFGS: 9720 16:15:02 -75.946548 0.145232 BFGS: 9721 16:15:02 -75.954157 0.022517 BFGS: 9722 16:15:02 -75.954411 0.021077 BFGS: 9723 16:15:02 -75.942522 0.170891 BFGS: 9724 16:15:02 -75.954428 0.091193 BFGS: 9725 16:15:02 -75.951808 0.043200 BFGS: 9726 16:15:02 -75.952779 0.031498 BFGS: 9727 16:15:02 -75.951313 0.113130 BFGS: 9728 16:15:02 -75.953410 0.026121 BFGS: 9729 16:15:02 -75.953810 0.024312 BFGS: 9730 16:15:02 -75.946545 0.145251 BFGS: 9731 16:15:02 -75.954157 0.022517 BFGS: 9732 16:15:02 -75.954411 0.021077 BFGS: 9733 16:15:02 -75.942518 0.170915 BFGS: 9734 16:15:02 -75.954428 0.091196 BFGS: 9735 16:15:02 -75.951807 0.043209 BFGS: 9736 16:15:02 -75.952778 0.031501 BFGS: 9737 16:15:02 -75.951312 0.113141 BFGS: 9738 16:15:02 -75.953410 0.026123 BFGS: 9739 16:15:03 -75.953810 0.024313 BFGS: 9740 16:15:03 -75.946542 0.145271 BFGS: 9741 16:15:03 -75.954157 0.022518 BFGS: 9742 16:15:03 -75.954411 0.021077 BFGS: 9743 16:15:03 -75.942514 0.170940 BFGS: 9744 16:15:03 -75.954427 0.091199 BFGS: 9745 16:15:03 -75.951806 0.043217 BFGS: 9746 16:15:03 -75.952778 0.031504 BFGS: 9747 16:15:03 -75.951310 0.113152 BFGS: 9748 16:15:03 -75.953410 0.026125 BFGS: 9749 16:15:03 -75.953810 0.024314 BFGS: 9750 16:15:03 -75.946540 0.145290 BFGS: 9751 16:15:03 -75.954157 0.022518 BFGS: 9752 16:15:03 -75.954411 0.021078 BFGS: 9753 16:15:03 -75.942510 0.170964 BFGS: 9754 16:15:03 -75.954427 0.091202 BFGS: 9755 16:15:03 -75.951806 0.043226 BFGS: 9756 16:15:03 -75.952778 0.031506 BFGS: 9757 16:15:03 -75.951309 0.113162 BFGS: 9758 16:15:03 -75.953410 0.026127 BFGS: 9759 16:15:03 -75.953810 0.024315 BFGS: 9760 16:15:04 -75.946537 0.145309 BFGS: 9761 16:15:04 -75.954157 0.022519 BFGS: 9762 16:15:04 -75.954411 0.021078 BFGS: 9763 16:15:04 -75.942506 0.170988 BFGS: 9764 16:15:04 -75.954427 0.091204 BFGS: 9765 16:15:04 -75.951805 0.043235 BFGS: 9766 16:15:04 -75.952777 0.031509 BFGS: 9767 16:15:04 -75.951308 0.113173 BFGS: 9768 16:15:04 -75.953410 0.026128 BFGS: 9769 16:15:04 -75.953810 0.024316 BFGS: 9770 16:15:04 -75.946534 0.145328 BFGS: 9771 16:15:04 -75.954157 0.022519 BFGS: 9772 16:15:04 -75.954411 0.021078 BFGS: 9773 16:15:04 -75.942502 0.171012 BFGS: 9774 16:15:04 -75.954427 0.091207 BFGS: 9775 16:15:04 -75.951804 0.043244 BFGS: 9776 16:15:04 -75.952777 0.031512 BFGS: 9777 16:15:04 -75.951306 0.113184 BFGS: 9778 16:15:04 -75.953410 0.026130 BFGS: 9779 16:15:04 -75.953810 0.024317 BFGS: 9780 16:15:04 -75.946531 0.145347 BFGS: 9781 16:15:05 -75.954157 0.022520 BFGS: 9782 16:15:05 -75.954411 0.021078 BFGS: 9783 16:15:05 -75.942498 0.171036 BFGS: 9784 16:15:05 -75.954426 0.091210 BFGS: 9785 16:15:05 -75.951803 0.043253 BFGS: 9786 16:15:05 -75.952777 0.031514 BFGS: 9787 16:15:05 -75.951305 0.113195 BFGS: 9788 16:15:05 -75.953410 0.026132 BFGS: 9789 16:15:05 -75.953810 0.024317 BFGS: 9790 16:15:05 -75.946528 0.145367 BFGS: 9791 16:15:05 -75.954157 0.022520 BFGS: 9792 16:15:05 -75.954411 0.021078 BFGS: 9793 16:15:05 -75.942494 0.171061 BFGS: 9794 16:15:05 -75.954426 0.091213 BFGS: 9795 16:15:05 -75.951803 0.043262 BFGS: 9796 16:15:05 -75.952776 0.031517 BFGS: 9797 16:15:05 -75.951303 0.113205 BFGS: 9798 16:15:05 -75.953410 0.026134 BFGS: 9799 16:15:05 -75.953810 0.024318 BFGS: 9800 16:15:05 -75.946525 0.145386 BFGS: 9801 16:15:05 -75.954157 0.022521 BFGS: 9802 16:15:06 -75.954411 0.021079 BFGS: 9803 16:15:06 -75.942490 0.171085 BFGS: 9804 16:15:06 -75.954426 0.091215 BFGS: 9805 16:15:06 -75.951802 0.043270 BFGS: 9806 16:15:06 -75.952776 0.031520 BFGS: 9807 16:15:06 -75.951302 0.113216 BFGS: 9808 16:15:06 -75.953409 0.026136 BFGS: 9809 16:15:06 -75.953810 0.024319 BFGS: 9810 16:15:06 -75.946522 0.145405 BFGS: 9811 16:15:06 -75.954157 0.022521 BFGS: 9812 16:15:06 -75.954411 0.021079 BFGS: 9813 16:15:06 -75.942486 0.171109 BFGS: 9814 16:15:06 -75.954425 0.091218 BFGS: 9815 16:15:06 -75.951801 0.043279 BFGS: 9816 16:15:06 -75.952776 0.031522 BFGS: 9817 16:15:06 -75.951301 0.113227 BFGS: 9818 16:15:06 -75.953409 0.026137 BFGS: 9819 16:15:06 -75.953810 0.024320 BFGS: 9820 16:15:06 -75.946519 0.145424 BFGS: 9821 16:15:06 -75.954157 0.022521 BFGS: 9822 16:15:06 -75.954412 0.021079 BFGS: 9823 16:15:07 -75.942482 0.171133 BFGS: 9824 16:15:07 -75.954425 0.091221 BFGS: 9825 16:15:07 -75.951800 0.043288 BFGS: 9826 16:15:07 -75.952776 0.031525 BFGS: 9827 16:15:07 -75.951299 0.113238 BFGS: 9828 16:15:07 -75.953409 0.026139 BFGS: 9829 16:15:07 -75.953810 0.024321 BFGS: 9830 16:15:07 -75.946516 0.145443 BFGS: 9831 16:15:07 -75.954157 0.022522 BFGS: 9832 16:15:07 -75.954412 0.021079 BFGS: 9833 16:15:07 -75.942478 0.171158 BFGS: 9834 16:15:07 -75.954425 0.091223 BFGS: 9835 16:15:07 -75.951799 0.043297 BFGS: 9836 16:15:07 -75.952775 0.031528 BFGS: 9837 16:15:07 -75.951298 0.113249 BFGS: 9838 16:15:07 -75.953409 0.026141 BFGS: 9839 16:15:07 -75.953810 0.024322 BFGS: 9840 16:15:07 -75.946513 0.145463 BFGS: 9841 16:15:07 -75.954157 0.022522 BFGS: 9842 16:15:07 -75.954412 0.021079 BFGS: 9843 16:15:07 -75.942474 0.171182 BFGS: 9844 16:15:08 -75.954424 0.091226 BFGS: 9845 16:15:08 -75.951799 0.043306 BFGS: 9846 16:15:08 -75.952775 0.031530 BFGS: 9847 16:15:08 -75.951296 0.113260 BFGS: 9848 16:15:08 -75.953409 0.026143 BFGS: 9849 16:15:08 -75.953810 0.024323 BFGS: 9850 16:15:08 -75.946510 0.145482 BFGS: 9851 16:15:08 -75.954157 0.022523 BFGS: 9852 16:15:08 -75.954412 0.021080 BFGS: 9853 16:15:08 -75.942470 0.171206 BFGS: 9854 16:15:08 -75.954424 0.091229 BFGS: 9855 16:15:08 -75.951798 0.043315 BFGS: 9856 16:15:08 -75.952775 0.031533 BFGS: 9857 16:15:08 -75.951295 0.113270 BFGS: 9858 16:15:08 -75.953409 0.026145 BFGS: 9859 16:15:08 -75.953810 0.024323 BFGS: 9860 16:15:08 -75.946507 0.145501 BFGS: 9861 16:15:08 -75.954157 0.022523 BFGS: 9862 16:15:08 -75.954412 0.021080 BFGS: 9863 16:15:08 -75.942466 0.171231 BFGS: 9864 16:15:08 -75.954424 0.091232 BFGS: 9865 16:15:09 -75.951797 0.043323 BFGS: 9866 16:15:09 -75.952774 0.031536 BFGS: 9867 16:15:09 -75.951294 0.113281 BFGS: 9868 16:15:09 -75.953409 0.026147 BFGS: 9869 16:15:09 -75.953810 0.024324 BFGS: 9870 16:15:09 -75.946504 0.145521 BFGS: 9871 16:15:09 -75.954157 0.022524 BFGS: 9872 16:15:09 -75.954412 0.021080 BFGS: 9873 16:15:09 -75.942462 0.171255 BFGS: 9874 16:15:09 -75.954424 0.091234 BFGS: 9875 16:15:09 -75.951796 0.043332 BFGS: 9876 16:15:09 -75.952774 0.031538 BFGS: 9877 16:15:09 -75.951292 0.113292 BFGS: 9878 16:15:09 -75.953408 0.026148 BFGS: 9879 16:15:09 -75.953810 0.024325 BFGS: 9880 16:15:09 -75.946501 0.145540 BFGS: 9881 16:15:09 -75.954157 0.022524 BFGS: 9882 16:15:09 -75.954412 0.021080 BFGS: 9883 16:15:09 -75.942457 0.171279 BFGS: 9884 16:15:09 -75.954423 0.091237 BFGS: 9885 16:15:09 -75.951795 0.043341 BFGS: 9886 16:15:10 -75.952774 0.031541 BFGS: 9887 16:15:10 -75.951291 0.113303 BFGS: 9888 16:15:10 -75.953408 0.026150 BFGS: 9889 16:15:10 -75.953810 0.024326 BFGS: 9890 16:15:10 -75.946498 0.145559 BFGS: 9891 16:15:10 -75.954157 0.022525 BFGS: 9892 16:15:10 -75.954412 0.021080 BFGS: 9893 16:15:10 -75.942453 0.171304 BFGS: 9894 16:15:10 -75.954423 0.091240 BFGS: 9895 16:15:10 -75.951795 0.043350 BFGS: 9896 16:15:10 -75.952773 0.031544 BFGS: 9897 16:15:10 -75.951289 0.113314 BFGS: 9898 16:15:10 -75.953408 0.026152 BFGS: 9899 16:15:10 -75.953810 0.024327 BFGS: 9900 16:15:10 -75.946495 0.145579 BFGS: 9901 16:15:10 -75.954157 0.022525 BFGS: 9902 16:15:10 -75.954412 0.021081 BFGS: 9903 16:15:10 -75.942449 0.171328 BFGS: 9904 16:15:10 -75.954423 0.091242 BFGS: 9905 16:15:10 -75.951794 0.043359 BFGS: 9906 16:15:10 -75.952773 0.031546 BFGS: 9907 16:15:11 -75.951288 0.113325 BFGS: 9908 16:15:11 -75.953408 0.026154 BFGS: 9909 16:15:11 -75.953810 0.024328 BFGS: 9910 16:15:11 -75.946492 0.145598 BFGS: 9911 16:15:11 -75.954157 0.022526 BFGS: 9912 16:15:11 -75.954412 0.021081 BFGS: 9913 16:15:11 -75.942445 0.171353 BFGS: 9914 16:15:11 -75.954422 0.091245 BFGS: 9915 16:15:11 -75.951793 0.043367 BFGS: 9916 16:15:11 -75.952773 0.031549 BFGS: 9917 16:15:11 -75.951287 0.113335 BFGS: 9918 16:15:11 -75.953408 0.026156 BFGS: 9919 16:15:11 -75.953810 0.024329 BFGS: 9920 16:15:11 -75.946489 0.145617 BFGS: 9921 16:15:11 -75.954157 0.022526 BFGS: 9922 16:15:11 -75.954412 0.021081 BFGS: 9923 16:15:11 -75.942441 0.171377 BFGS: 9924 16:15:11 -75.954422 0.091248 BFGS: 9925 16:15:11 -75.951792 0.043376 BFGS: 9926 16:15:11 -75.952772 0.031552 BFGS: 9927 16:15:11 -75.951285 0.113346 BFGS: 9928 16:15:12 -75.953408 0.026158 BFGS: 9929 16:15:12 -75.953810 0.024329 BFGS: 9930 16:15:12 -75.946486 0.145637 BFGS: 9931 16:15:12 -75.954157 0.022527 BFGS: 9932 16:15:12 -75.954412 0.021081 BFGS: 9933 16:15:12 -75.942437 0.171401 BFGS: 9934 16:15:12 -75.954422 0.091250 BFGS: 9935 16:15:12 -75.951791 0.043385 BFGS: 9936 16:15:12 -75.952772 0.031554 BFGS: 9937 16:15:12 -75.951284 0.113357 BFGS: 9938 16:15:12 -75.953408 0.026159 BFGS: 9939 16:15:12 -75.953810 0.024330 BFGS: 9940 16:15:12 -75.946483 0.145656 BFGS: 9941 16:15:12 -75.954157 0.022527 BFGS: 9942 16:15:12 -75.954412 0.021081 BFGS: 9943 16:15:12 -75.942433 0.171426 BFGS: 9944 16:15:12 -75.954422 0.091253 BFGS: 9945 16:15:12 -75.951791 0.043394 BFGS: 9946 16:15:12 -75.952772 0.031557 BFGS: 9947 16:15:12 -75.951282 0.113368 BFGS: 9948 16:15:12 -75.953408 0.026161 BFGS: 9949 16:15:13 -75.953810 0.024331 BFGS: 9950 16:15:13 -75.946480 0.145675 BFGS: 9951 16:15:13 -75.954157 0.022528 BFGS: 9952 16:15:13 -75.954412 0.021081 BFGS: 9953 16:15:13 -75.942429 0.171450 BFGS: 9954 16:15:13 -75.954421 0.091256 BFGS: 9955 16:15:13 -75.951790 0.043403 BFGS: 9956 16:15:13 -75.952771 0.031560 BFGS: 9957 16:15:13 -75.951281 0.113379 BFGS: 9958 16:15:13 -75.953407 0.026163 BFGS: 9959 16:15:13 -75.953810 0.024332 BFGS: 9960 16:15:13 -75.946477 0.145695 BFGS: 9961 16:15:13 -75.954158 0.022528 BFGS: 9962 16:15:13 -75.954412 0.021082 BFGS: 9963 16:15:13 -75.942425 0.171475 BFGS: 9964 16:15:13 -75.954421 0.091259 BFGS: 9965 16:15:13 -75.951789 0.043411 BFGS: 9966 16:15:13 -75.952771 0.031563 BFGS: 9967 16:15:13 -75.951280 0.113390 BFGS: 9968 16:15:13 -75.953407 0.026165 BFGS: 9969 16:15:13 -75.953810 0.024333 BFGS: 9970 16:15:13 -75.946474 0.145714 BFGS: 9971 16:15:14 -75.954158 0.022528 BFGS: 9972 16:15:14 -75.954412 0.021082 BFGS: 9973 16:15:14 -75.942421 0.171499 BFGS: 9974 16:15:14 -75.954421 0.091261 BFGS: 9975 16:15:14 -75.951788 0.043420 BFGS: 9976 16:15:14 -75.952771 0.031565 BFGS: 9977 16:15:14 -75.951278 0.113400 BFGS: 9978 16:15:14 -75.953407 0.026167 BFGS: 9979 16:15:14 -75.953810 0.024334 BFGS: 9980 16:15:14 -75.946471 0.145734 BFGS: 9981 16:15:14 -75.954158 0.022529 BFGS: 9982 16:15:14 -75.954412 0.021082 BFGS: 9983 16:15:14 -75.942417 0.171524 BFGS: 9984 16:15:14 -75.954420 0.091264 BFGS: 9985 16:15:14 -75.951788 0.043429 BFGS: 9986 16:15:14 -75.952770 0.031568 BFGS: 9987 16:15:14 -75.951277 0.113411 BFGS: 9988 16:15:14 -75.953407 0.026169 BFGS: 9989 16:15:14 -75.953810 0.024335 BFGS: 9990 16:15:14 -75.946468 0.145753 BFGS: 9991 16:15:15 -75.954158 0.022529 BFGS: 9992 16:15:15 -75.954412 0.021082 BFGS: 9993 16:15:15 -75.942413 0.171548 BFGS: 9994 16:15:15 -75.954420 0.091267 BFGS: 9995 16:15:15 -75.951787 0.043438 BFGS: 9996 16:15:15 -75.952770 0.031571 BFGS: 9997 16:15:15 -75.951275 0.113422 BFGS: 9998 16:15:15 -75.953407 0.026170 BFGS: 9999 16:15:15 -75.953810 0.024335 BFGS: 10000 16:15:15 -75.946465 0.145772 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.12812854755395028 eV/Angstrom Maximum stress component: 0.0020128334491506666 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'O', 'O', 'O', 'O'] basis = [[0.47964105 0.47024065 0.69277316] [0.47964105 0.52975935 0.19277316] [0.97503809 0.34000447 0.94307694] [0.97503809 0.65999553 0.44307694] [0.74626392 0.93661347 0.0463688 ] [0.74626392 0.06338653 0.5463688 ] [0.20642426 0.94032218 0.91223803] [0.20642426 0.05967782 0.41223803] [0.15381501 0.16373915 0.1074393 ] [0.15381501 0.83626085 0.6074393 ] [0.61575227 0.34295429 0.77145864] [0.61575227 0.65704571 0.27145864] [0.03434663 0.11206623 0.98514571] [0.03434663 0.88793377 0.48514571] [0.50967026 0.36834661 0.55466788] [0.50967026 0.63165339 0.05466788] [0.2817485 0.73680037 0.74533154] [0.2817485 0.26319963 0.24533154]] cellpar = Cell([[3.7400322265802957, 3.8130560479009506e-17, 0.52494363721439], [2.342721497264345e-17, 3.9873741289937943, -3.682309806429545e-18], [0.7083713052872267, 1.653597450158696e-18, 9.147932190240521]]) forces = [[-0.00645452 0.014507 0.020407 ] [-0.00645452 -0.014507 0.020407 ] [ 0.12812855 -0.09786248 -0.04928564] [ 0.12812855 0.09786248 -0.04928564] [ 0.0156181 0.00154075 -0.01337539] [ 0.0156181 -0.00154075 -0.01337539] [-0.00338886 0.00335042 0.00127896] [-0.00338886 -0.00335042 0.00127896] [-0.00488069 -0.0074709 -0.00549342] [-0.00488069 0.0074709 -0.00549342] [-0.00183925 0.00268653 -0.00126055] [-0.00183925 -0.00268653 -0.00126055] [-0.0275132 -0.00832254 0.01626858] [-0.0275132 0.00832254 0.01626858] [-0.10660518 -0.11216688 0.04055112] [-0.10660518 0.11216688 0.04055112] [ 0.00693505 -0.00764876 -0.00909065] [ 0.00693505 0.00764876 -0.00909065]] stress = [-2.01283345e-03 -8.05375677e-04 -6.91903722e-04 -7.02422094e-21 1.48255730e-03 3.34614308e-21] energy per atom = -4.17683359581936 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0