element(s): ['H', 'O'] AFLOW prototype label: A2B_oI48_72_cdefg_k Parameter names: ['a', 'b/a', 'c/a', 'x4', 'y5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.0072', '0.5810021', '0.96168448', '0.88169955', '0.72484529', '0.37914289', '0.28069572', '0.83572883'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.5 0. 0. ] [0.25 0.25 0.25 ] [0. 0.88169955 0.25 ] [0.27515471 0. 0.25 ] [0.71930428 0.37914289 0.83572883]] spacegroup = 72 cell = [[4.6522, 0, 0], [0, 8.0072, 0], [0, 0, 7.7004]] ========================================= Step Time Energy fmax BFGS: 0 03:06:04 -122.390418 15.8864 BFGS: 1 03:06:04 -136.461802 17.4485 BFGS: 2 03:06:04 -151.857693 18.7873 BFGS: 3 03:06:04 -168.321840 19.6416 BFGS: 4 03:06:04 -185.267118 19.3344 BFGS: 5 03:06:04 -201.327115 16.6700 BFGS: 6 03:06:04 -214.684990 11.7261 BFGS: 7 03:06:04 -222.028167 8.7623 BFGS: 8 03:06:04 -226.531620 7.8909 BFGS: 9 03:06:04 -231.053245 8.2695 BFGS: 10 03:06:04 -236.254230 8.3431 BFGS: 11 03:06:04 -241.065294 8.1110 BFGS: 12 03:06:04 -244.984187 8.4652 BFGS: 13 03:06:04 -248.029052 8.6694 BFGS: 14 03:06:04 -250.395436 8.7208 BFGS: 15 03:06:04 -252.273594 8.6707 BFGS: 16 03:06:04 -253.811504 8.5598 BFGS: 17 03:06:05 -255.111882 8.4147 BFGS: 18 03:06:05 -256.243618 8.2518 BFGS: 19 03:06:05 -257.252901 8.0808 BFGS: 20 03:06:05 -258.171511 7.9072 BFGS: 21 03:06:05 -259.022261 7.7340 BFGS: 22 03:06:05 -259.822380 7.5628 BFGS: 23 03:06:05 -260.585554 7.3945 BFGS: 24 03:06:05 -261.323702 7.2281 BFGS: 25 03:06:05 -262.047447 7.0663 BFGS: 26 03:06:05 -262.763958 6.9095 BFGS: 27 03:06:05 -263.480914 6.7571 BFGS: 28 03:06:05 -264.205062 6.6096 BFGS: 29 03:06:05 -264.940901 6.4666 BFGS: 30 03:06:05 -265.687863 6.3270 BFGS: 31 03:06:05 -266.672639 6.2339 BFGS: 32 03:06:05 -267.750654 6.1674 BFGS: 33 03:06:05 -269.020628 6.1246 BFGS: 34 03:06:05 -270.861012 6.1639 BFGS: 35 03:06:05 -272.991208 6.2407 BFGS: 36 03:06:05 -275.606625 6.3865 BFGS: 37 03:06:05 -278.892232 6.6158 BFGS: 38 03:06:06 -283.075369 7.7043 BFGS: 39 03:06:06 -288.433310 9.4762 BFGS: 40 03:06:06 -295.285645 11.9412 BFGS: 41 03:06:06 -303.994494 15.7307 BFGS: 42 03:06:06 -315.078802 20.9498 BFGS: 43 03:06:06 -329.287500 27.2244 BFGS: 44 03:06:06 -348.914820 33.2599 BFGS: 45 03:06:06 -376.544275 16.9757 BFGS: 46 03:06:06 -379.886978 15.6134 BFGS: 47 03:06:06 -381.266559 15.2291 BFGS: 48 03:06:06 -382.625268 14.6553 BFGS: 49 03:06:06 -383.925156 14.2200 BFGS: 50 03:06:06 -385.190696 13.8287 BFGS: 51 03:06:06 -386.398440 13.4726 BFGS: 52 03:06:06 -387.544059 13.1350 BFGS: 53 03:06:06 -388.626242 12.8104 BFGS: 54 03:06:06 -389.647449 12.4945 BFGS: 55 03:06:06 -390.611545 12.1856 BFGS: 56 03:06:06 -391.523025 11.8827 BFGS: 57 03:06:06 -392.386459 11.5924 BFGS: 58 03:06:07 -393.210482 11.2978 BFGS: 59 03:06:07 -393.992045 11.0086 BFGS: 60 03:06:07 -394.736436 10.7240 BFGS: 61 03:06:07 -395.447062 10.4445 BFGS: 62 03:06:07 -396.127071 10.1693 BFGS: 63 03:06:07 -396.780070 9.9000 BFGS: 64 03:06:07 -397.406653 9.6326 BFGS: 65 03:06:07 -398.005939 9.3744 BFGS: 66 03:06:07 -398.584284 9.1147 BFGS: 67 03:06:07 -399.142578 8.8504 BFGS: 68 03:06:07 -399.678899 8.6000 BFGS: 69 03:06:07 -400.197687 8.3432 BFGS: 70 03:06:07 -400.698898 8.0871 BFGS: 71 03:06:07 -401.182901 7.8283 BFGS: 72 03:06:07 -401.649913 7.5695 BFGS: 73 03:06:07 -402.100281 7.3085 BFGS: 74 03:06:07 -402.534229 7.0395 BFGS: 75 03:06:07 -402.949984 6.7796 BFGS: 76 03:06:07 -403.351249 6.5088 BFGS: 77 03:06:07 -403.735295 6.2502 BFGS: 78 03:06:08 -404.104653 5.9821 BFGS: 79 03:06:08 -404.458622 5.7082 BFGS: 80 03:06:08 -404.796683 5.4298 BFGS: 81 03:06:08 -405.118527 5.1467 BFGS: 82 03:06:08 -405.423871 4.8593 BFGS: 83 03:06:08 -405.712461 4.5669 BFGS: 84 03:06:08 -405.984007 4.2698 BFGS: 85 03:06:08 -406.238215 3.9671 BFGS: 86 03:06:08 -406.474751 3.6591 BFGS: 87 03:06:08 -406.693268 3.3450 BFGS: 88 03:06:08 -406.893383 3.0250 BFGS: 89 03:06:08 -407.074700 2.6981 BFGS: 90 03:06:08 -407.236785 2.3648 BFGS: 91 03:06:08 -407.379196 2.0237 BFGS: 92 03:06:08 -407.501453 1.6753 BFGS: 93 03:06:08 -407.603077 1.3178 BFGS: 94 03:06:08 -407.683563 0.9520 BFGS: 95 03:06:08 -407.742458 0.6222 BFGS: 96 03:06:08 -407.779454 0.4364 BFGS: 97 03:06:09 -407.795092 0.3685 BFGS: 98 03:06:09 -407.800377 0.3690 BFGS: 99 03:06:09 -407.825333 0.5054 BFGS: 100 03:06:09 -407.852174 0.6167 BFGS: 101 03:06:09 -407.880481 0.6986 BFGS: 102 03:06:09 -407.910160 0.7695 BFGS: 103 03:06:09 -407.941108 0.8267 BFGS: 104 03:06:09 -407.975703 0.8723 BFGS: 105 03:06:09 -408.010356 0.9141 BFGS: 106 03:06:09 -408.043280 0.9669 BFGS: 107 03:06:09 -408.091377 0.9145 BFGS: 108 03:06:09 -408.133799 1.1011 BFGS: 109 03:06:09 -408.176050 1.2708 BFGS: 110 03:06:09 -408.216959 1.3004 BFGS: 111 03:06:09 -408.258444 1.3017 BFGS: 112 03:06:09 -408.300077 1.2925 BFGS: 113 03:06:09 -408.342023 1.2823 BFGS: 114 03:06:09 -408.384247 1.2712 BFGS: 115 03:06:09 -408.426769 1.2602 BFGS: 116 03:06:10 -408.469718 1.2492 BFGS: 117 03:06:10 -408.513705 1.2244 BFGS: 118 03:06:10 -408.557571 1.2138 BFGS: 119 03:06:10 -408.601844 1.2036 BFGS: 120 03:06:10 -408.646654 1.1928 BFGS: 121 03:06:10 -408.691670 1.1739 BFGS: 122 03:06:10 -408.737124 1.1654 BFGS: 123 03:06:10 -408.782845 1.1545 BFGS: 124 03:06:10 -408.828923 1.1446 BFGS: 125 03:06:10 -408.875322 1.1344 BFGS: 126 03:06:10 -408.922064 1.1243 BFGS: 127 03:06:10 -408.969147 1.1142 BFGS: 128 03:06:10 -409.016577 1.1042 BFGS: 129 03:06:10 -409.064358 1.0942 BFGS: 130 03:06:10 -409.112495 1.0842 BFGS: 131 03:06:10 -409.160992 1.0743 BFGS: 132 03:06:10 -409.209853 1.0645 BFGS: 133 03:06:10 -409.259084 1.0547 BFGS: 134 03:06:11 -409.308688 1.0450 BFGS: 135 03:06:11 -409.358672 1.0353 BFGS: 136 03:06:11 -409.409039 1.0256 BFGS: 137 03:06:11 -409.459795 1.0160 BFGS: 138 03:06:11 -409.510946 1.0065 BFGS: 139 03:06:11 -409.562495 0.9970 BFGS: 140 03:06:11 -409.614832 0.9875 BFGS: 141 03:06:11 -409.668269 0.9647 BFGS: 142 03:06:11 -409.721513 0.9568 BFGS: 143 03:06:11 -409.776024 0.9426 BFGS: 144 03:06:11 -409.830405 0.9315 BFGS: 145 03:06:11 -409.885473 0.9230 BFGS: 146 03:06:11 -409.941164 0.9136 BFGS: 147 03:06:11 -409.997646 0.8968 BFGS: 148 03:06:11 -410.054068 0.8880 BFGS: 149 03:06:11 -410.111139 0.8798 BFGS: 150 03:06:11 -410.168454 0.8709 BFGS: 151 03:06:11 -410.226276 0.8625 BFGS: 152 03:06:12 -410.284441 0.8539 BFGS: 153 03:06:12 -410.343063 0.8455 BFGS: 154 03:06:12 -410.402074 0.8371 BFGS: 155 03:06:12 -410.461526 0.8288 BFGS: 156 03:06:12 -410.521390 0.8205 BFGS: 157 03:06:12 -410.581694 0.8122 BFGS: 158 03:06:12 -410.642425 0.8040 BFGS: 159 03:06:12 -410.703600 0.7959 BFGS: 160 03:06:12 -410.765215 0.7878 BFGS: 161 03:06:12 -410.827279 0.7798 BFGS: 162 03:06:12 -410.889793 0.7718 BFGS: 163 03:06:12 -410.952765 0.7639 BFGS: 164 03:06:12 -411.016197 0.7561 BFGS: 165 03:06:12 -411.080095 0.7483 BFGS: 166 03:06:12 -411.144463 0.7405 BFGS: 167 03:06:12 -411.209567 0.7328 BFGS: 168 03:06:12 -411.275112 0.7230 BFGS: 169 03:06:13 -411.341313 0.7141 BFGS: 170 03:06:13 -411.407841 0.7064 BFGS: 171 03:06:13 -411.474968 0.6990 BFGS: 172 03:06:13 -411.542503 0.6916 BFGS: 173 03:06:13 -411.610609 0.6843 BFGS: 174 03:06:13 -411.679169 0.6770 BFGS: 175 03:06:13 -411.748284 0.6698 BFGS: 176 03:06:13 -411.817885 0.6626 BFGS: 177 03:06:13 -411.888038 0.6554 BFGS: 178 03:06:13 -411.958697 0.6483 BFGS: 179 03:06:13 -412.029909 0.6412 BFGS: 180 03:06:13 -412.101646 0.6420 BFGS: 181 03:06:13 -412.173941 0.6497 BFGS: 182 03:06:13 -412.246776 0.6584 BFGS: 183 03:06:13 -412.320423 0.6692 BFGS: 184 03:06:13 -412.395078 0.6818 BFGS: 185 03:06:13 -412.469655 0.6893 BFGS: 186 03:06:14 -412.545427 0.7000 BFGS: 187 03:06:14 -412.621246 0.7075 BFGS: 188 03:06:14 -412.698173 0.7182 BFGS: 189 03:06:14 -412.775244 0.7275 BFGS: 190 03:06:14 -412.853118 0.7482 BFGS: 191 03:06:14 -412.932845 0.7623 BFGS: 192 03:06:14 -413.012153 0.7687 BFGS: 193 03:06:14 -413.093290 0.7822 BFGS: 194 03:06:14 -413.173657 0.7869 BFGS: 195 03:06:14 -413.257000 0.8040 BFGS: 196 03:06:14 -413.339912 0.8092 BFGS: 197 03:06:14 -413.428538 0.8431 BFGS: 198 03:06:14 -413.520139 0.9007 BFGS: 199 03:06:14 -413.605610 0.8956 BFGS: 200 03:06:14 -413.694975 0.9243 BFGS: 201 03:06:14 -413.787262 1.0049 BFGS: 202 03:06:14 -413.876219 0.9995 BFGS: 203 03:06:15 -413.966077 1.0207 BFGS: 204 03:06:15 -414.056085 0.9957 BFGS: 205 03:06:15 -414.146383 0.9813 BFGS: 206 03:06:15 -414.238481 0.9939 BFGS: 207 03:06:15 -414.331244 1.0030 BFGS: 208 03:06:15 -414.424777 1.0127 BFGS: 209 03:06:15 -414.519288 1.0264 BFGS: 210 03:06:15 -414.614321 1.0346 BFGS: 211 03:06:15 -414.710444 1.0454 BFGS: 212 03:06:15 -414.807336 1.0553 BFGS: 213 03:06:15 -414.905047 1.0653 BFGS: 214 03:06:15 -415.003577 1.0753 BFGS: 215 03:06:15 -415.102936 1.0854 BFGS: 216 03:06:15 -415.203531 1.0999 BFGS: 217 03:06:15 -415.305238 1.1117 BFGS: 218 03:06:16 -415.407737 1.1221 BFGS: 219 03:06:16 -415.511097 1.1326 BFGS: 220 03:06:16 -415.615325 1.1431 BFGS: 221 03:06:16 -415.720436 1.1537 BFGS: 222 03:06:16 -415.826441 1.1644 BFGS: 223 03:06:16 -415.933352 1.1751 BFGS: 224 03:06:16 -416.041179 1.1859 BFGS: 225 03:06:16 -416.149933 1.1967 BFGS: 226 03:06:16 -416.259624 1.2076 BFGS: 227 03:06:16 -416.370695 1.2190 BFGS: 228 03:06:16 -416.483312 1.2429 BFGS: 229 03:06:16 -416.597103 1.2550 BFGS: 230 03:06:16 -416.711875 1.2663 BFGS: 231 03:06:16 -416.827672 1.2777 BFGS: 232 03:06:16 -416.944489 1.2892 BFGS: 233 03:06:17 -417.062337 1.3007 BFGS: 234 03:06:17 -417.181227 1.3123 BFGS: 235 03:06:17 -417.301171 1.3240 BFGS: 236 03:06:17 -417.422179 1.3358 BFGS: 237 03:06:17 -417.544858 1.3490 BFGS: 238 03:06:17 -417.669040 1.3631 BFGS: 239 03:06:17 -417.794158 1.3744 BFGS: 240 03:06:17 -417.920745 1.3869 BFGS: 241 03:06:17 -418.048865 1.4019 BFGS: 242 03:06:17 -418.178148 1.4146 BFGS: 243 03:06:17 -418.308660 1.4272 BFGS: 244 03:06:17 -418.440385 1.4397 BFGS: 245 03:06:17 -418.573341 1.4523 BFGS: 246 03:06:17 -418.707539 1.4649 BFGS: 247 03:06:17 -418.842994 1.4775 BFGS: 248 03:06:18 -418.979722 1.4903 BFGS: 249 03:06:18 -419.117741 1.5032 BFGS: 250 03:06:18 -419.257505 1.5241 BFGS: 251 03:06:18 -419.399181 1.5403 BFGS: 252 03:06:18 -419.542016 1.5524 BFGS: 253 03:06:18 -419.686297 1.5662 BFGS: 254 03:06:18 -419.832052 1.5848 BFGS: 255 03:06:18 -419.979312 1.5989 BFGS: 256 03:06:18 -420.127980 1.6124 BFGS: 257 03:06:18 -420.278117 1.6263 BFGS: 258 03:06:18 -420.429733 1.6401 BFGS: 259 03:06:18 -420.582855 1.6540 BFGS: 260 03:06:18 -420.737505 1.6680 BFGS: 261 03:06:18 -420.893709 1.6821 BFGS: 262 03:06:18 -421.051491 1.6964 BFGS: 263 03:06:19 -421.210878 1.7107 BFGS: 264 03:06:19 -421.371896 1.7252 BFGS: 265 03:06:19 -421.535210 1.7421 BFGS: 266 03:06:19 -421.700603 1.7590 BFGS: 267 03:06:19 -421.867621 1.7727 BFGS: 268 03:06:19 -422.036938 1.7974 BFGS: 269 03:06:19 -422.208347 1.8210 BFGS: 270 03:06:19 -422.381579 1.8328 BFGS: 271 03:06:19 -422.556821 1.8504 BFGS: 272 03:06:19 -422.733880 1.8650 BFGS: 273 03:06:19 -422.912910 1.8813 BFGS: 274 03:06:19 -423.093890 1.8968 BFGS: 275 03:06:19 -423.276888 1.9129 BFGS: 276 03:06:20 -423.461927 1.9289 BFGS: 277 03:06:20 -423.649055 1.9452 BFGS: 278 03:06:20 -423.838311 1.9615 BFGS: 279 03:06:20 -424.030066 1.9824 BFGS: 280 03:06:20 -424.224097 1.9997 BFGS: 281 03:06:20 -424.420347 2.0170 BFGS: 282 03:06:20 -424.618878 2.0340 BFGS: 283 03:06:20 -424.819754 2.0512 BFGS: 284 03:06:20 -425.023029 2.0685 BFGS: 285 03:06:20 -425.229154 2.0973 BFGS: 286 03:06:20 -425.437522 2.1132 BFGS: 287 03:06:20 -425.648535 2.1366 BFGS: 288 03:06:20 -425.862629 2.1540 BFGS: 289 03:06:20 -426.079864 2.1706 BFGS: 290 03:06:21 -426.300011 2.1958 BFGS: 291 03:06:21 -426.523362 2.2120 BFGS: 292 03:06:21 -426.749528 2.2329 BFGS: 293 03:06:21 -426.978692 2.2508 BFGS: 294 03:06:21 -427.210859 2.2709 BFGS: 295 03:06:21 -427.446154 2.2899 BFGS: 296 03:06:21 -427.684616 2.3099 BFGS: 297 03:06:21 -427.926352 2.3296 BFGS: 298 03:06:21 -428.171422 2.3499 BFGS: 299 03:06:21 -428.419927 2.3702 BFGS: 300 03:06:21 -428.671944 2.3908 BFGS: 301 03:06:21 -428.927573 2.4116 BFGS: 302 03:06:21 -429.186904 2.4327 BFGS: 303 03:06:22 -429.450040 2.4540 BFGS: 304 03:06:22 -429.717080 2.4756 BFGS: 305 03:06:22 -429.988135 2.4975 BFGS: 306 03:06:22 -430.263314 2.5196 BFGS: 307 03:06:22 -430.542734 2.5420 BFGS: 308 03:06:22 -430.826515 2.5647 BFGS: 309 03:06:22 -431.114783 2.5877 BFGS: 310 03:06:22 -431.407668 2.6110 BFGS: 311 03:06:22 -431.705308 2.6346 BFGS: 312 03:06:22 -432.008047 2.6626 BFGS: 313 03:06:22 -432.315975 2.6900 BFGS: 314 03:06:22 -432.629763 2.7118 BFGS: 315 03:06:22 -432.948619 2.7386 BFGS: 316 03:06:23 -433.273321 2.7626 BFGS: 317 03:06:23 -433.603555 2.7892 BFGS: 318 03:06:23 -433.939860 2.8146 BFGS: 319 03:06:23 -434.282203 2.8482 BFGS: 320 03:06:23 -434.630329 2.8733 BFGS: 321 03:06:23 -434.984989 2.9009 BFGS: 322 03:06:23 -435.346593 2.9279 BFGS: 323 03:06:23 -435.715099 2.9563 BFGS: 324 03:06:23 -436.090888 2.9846 BFGS: 325 03:06:23 -436.474059 3.0138 BFGS: 326 03:06:23 -436.864960 3.0431 BFGS: 327 03:06:23 -437.263776 3.0732 BFGS: 328 03:06:24 -437.670843 3.1036 BFGS: 329 03:06:24 -438.086734 3.1523 BFGS: 330 03:06:24 -438.512697 3.2034 BFGS: 331 03:06:24 -438.947028 3.2570 BFGS: 332 03:06:24 -439.390930 3.3113 BFGS: 333 03:06:24 -439.844451 3.3678 BFGS: 334 03:06:24 -440.308732 3.4256 BFGS: 335 03:06:24 -440.781373 3.4859 BFGS: 336 03:06:24 -441.266085 3.5461 BFGS: 337 03:06:24 -441.761544 3.6096 BFGS: 338 03:06:24 -442.266634 3.6730 BFGS: 339 03:06:24 -442.778186 3.7432 BFGS: 340 03:06:25 -443.295843 3.8096 BFGS: 341 03:06:25 -443.821970 3.8846 BFGS: 342 03:06:25 -444.353571 3.9570 BFGS: 343 03:06:25 -444.896582 4.0263 BFGS: 344 03:06:25 -445.446384 4.1049 BFGS: 345 03:06:25 -446.004242 4.1774 BFGS: 346 03:06:25 -446.569806 4.2661 BFGS: 347 03:06:25 -447.140962 4.3407 BFGS: 348 03:06:25 -447.720502 4.4209 BFGS: 349 03:06:25 -448.310344 4.5004 BFGS: 350 03:06:25 -448.908378 4.5835 BFGS: 351 03:06:25 -449.516093 4.6789 BFGS: 352 03:06:26 -450.128972 4.7731 BFGS: 353 03:06:26 -450.746494 4.8613 BFGS: 354 03:06:26 -451.379967 4.9769 BFGS: 355 03:06:26 -452.013514 5.0679 BFGS: 356 03:06:26 -452.663789 5.1589 BFGS: 357 03:06:26 -453.324964 5.2544 BFGS: 358 03:06:26 -453.997291 5.3509 BFGS: 359 03:06:26 -454.679553 5.4505 BFGS: 360 03:06:26 -455.372159 5.5517 BFGS: 361 03:06:26 -456.076227 5.6755 BFGS: 362 03:06:26 -456.791079 5.7816 BFGS: 363 03:06:27 -457.517481 5.8899 BFGS: 364 03:06:27 -458.254433 6.0003 BFGS: 365 03:06:27 -459.001675 6.1127 BFGS: 366 03:06:27 -459.760673 6.2341 BFGS: 367 03:06:27 -460.531487 6.3592 BFGS: 368 03:06:27 -461.314852 6.4831 BFGS: 369 03:06:27 -462.111011 6.6065 BFGS: 370 03:06:27 -462.919146 6.7325 BFGS: 371 03:06:27 -463.739327 6.8613 BFGS: 372 03:06:27 -464.571815 6.9928 BFGS: 373 03:06:27 -465.416891 7.1271 BFGS: 374 03:06:28 -466.274859 7.2643 BFGS: 375 03:06:28 -467.146033 7.4046 BFGS: 376 03:06:28 -468.030747 7.5478 BFGS: 377 03:06:28 -468.929789 7.7008 BFGS: 378 03:06:28 -469.840849 7.8523 BFGS: 379 03:06:28 -470.768362 8.0043 BFGS: 380 03:06:28 -471.710954 8.1610 BFGS: 381 03:06:28 -472.669184 8.3206 BFGS: 382 03:06:28 -473.643365 8.4839 BFGS: 383 03:06:28 -474.634035 8.6507 BFGS: 384 03:06:28 -475.641703 8.8211 BFGS: 385 03:06:29 -476.666939 8.9952 BFGS: 386 03:06:29 -477.710343 9.1730 BFGS: 387 03:06:29 -478.772560 9.3546 BFGS: 388 03:06:29 -479.854425 9.5453 BFGS: 389 03:06:29 -480.956620 9.7431 BFGS: 390 03:06:29 -482.080982 9.9437 BFGS: 391 03:06:29 -483.227300 10.1426 BFGS: 392 03:06:29 -484.396922 10.3429 BFGS: 393 03:06:29 -485.590519 10.5475 BFGS: 394 03:06:29 -486.809082 10.7551 BFGS: 395 03:06:30 -488.053848 10.9658 BFGS: 396 03:06:30 -489.326089 11.1791 BFGS: 397 03:06:30 -490.627200 11.3946 BFGS: 398 03:06:30 -491.958669 11.6117 BFGS: 399 03:06:30 -493.322085 11.8294 BFGS: 400 03:06:30 -494.719123 12.0468 BFGS: 401 03:06:30 -496.151961 12.2683 BFGS: 402 03:06:30 -497.623329 12.4827 BFGS: 403 03:06:30 -499.132197 12.6889 BFGS: 404 03:06:31 -500.682716 12.8923 BFGS: 405 03:06:31 -502.276379 13.0798 BFGS: 406 03:06:31 -503.913642 13.2507 BFGS: 407 03:06:31 -505.595508 13.4011 BFGS: 408 03:06:31 -507.322561 13.5250 BFGS: 409 03:06:31 -509.095675 13.6158 BFGS: 410 03:06:31 -510.918038 13.6716 BFGS: 411 03:06:31 -512.792507 13.6743 BFGS: 412 03:06:31 -514.747117 13.6149 BFGS: 413 03:06:31 -516.668304 13.5114 BFGS: 414 03:06:32 -518.224352 13.3545 BFGS: 415 03:06:32 -519.487193 13.2074 BFGS: 416 03:06:32 -520.572644 13.0655 BFGS: 417 03:06:32 -521.554021 12.9298 BFGS: 418 03:06:32 -522.447618 12.8098 BFGS: 419 03:06:32 -523.308583 12.6822 BFGS: 420 03:06:32 -524.092589 12.5524 BFGS: 421 03:06:32 -524.870861 12.4317 BFGS: 422 03:06:32 -525.591756 12.3076 BFGS: 423 03:06:32 -526.306450 12.1899 BFGS: 424 03:06:33 -526.987156 12.0714 BFGS: 425 03:06:33 -527.656861 11.9563 BFGS: 426 03:06:33 -528.306649 11.8417 BFGS: 427 03:06:33 -528.945920 11.7595 BFGS: 428 03:06:33 -529.572192 11.7331 BFGS: 429 03:06:33 -530.189865 11.7077 BFGS: 430 03:06:33 -530.798372 11.6817 BFGS: 431 03:06:33 -531.400102 11.6562 BFGS: 432 03:06:33 -531.995047 11.6305 BFGS: 433 03:06:34 -532.584679 11.6123 BFGS: 434 03:06:34 -533.172936 11.5865 BFGS: 435 03:06:34 -533.760571 11.5614 BFGS: 436 03:06:34 -534.346104 11.5354 BFGS: 437 03:06:34 -534.930192 11.5092 BFGS: 438 03:06:34 -535.512571 11.4937 BFGS: 439 03:06:34 -536.094132 11.4720 BFGS: 440 03:06:34 -536.674379 11.4443 BFGS: 441 03:06:34 -537.252820 11.4212 BFGS: 442 03:06:35 -537.830398 11.3934 BFGS: 443 03:06:35 -538.404573 11.3629 BFGS: 444 03:06:35 -538.979236 11.3458 BFGS: 445 03:06:35 -539.548666 11.3140 BFGS: 446 03:06:35 -540.119543 11.2848 BFGS: 447 03:06:35 -540.686366 11.2522 BFGS: 448 03:06:35 -541.254534 11.2225 BFGS: 449 03:06:35 -541.818392 11.1892 BFGS: 450 03:06:35 -542.383716 11.1590 BFGS: 451 03:06:36 -542.944757 11.1323 BFGS: 452 03:06:36 -543.505950 11.1018 BFGS: 453 03:06:36 -544.062869 11.0713 BFGS: 454 03:06:36 -544.621065 11.0414 BFGS: 455 03:06:36 -545.173728 11.0052 BFGS: 456 03:06:36 -545.726884 10.9740 BFGS: 457 03:06:36 -546.276128 10.9388 BFGS: 458 03:06:36 -546.827299 10.9066 BFGS: 459 03:06:36 -547.375505 10.8723 BFGS: 460 03:06:37 -547.923826 10.8393 BFGS: 461 03:06:37 -548.469914 10.8053 BFGS: 462 03:06:37 -549.015380 10.7720 BFGS: 463 03:06:37 -549.558967 10.7381 BFGS: 464 03:06:37 -550.101577 10.7047 BFGS: 465 03:06:37 -550.642473 10.6709 BFGS: 466 03:06:37 -551.182207 10.6374 BFGS: 467 03:06:37 -551.720307 10.6038 BFGS: 468 03:06:37 -552.257306 10.5768 BFGS: 469 03:06:38 -552.790221 10.5424 BFGS: 470 03:06:38 -553.323496 10.5209 BFGS: 471 03:06:38 -553.855630 10.4878 BFGS: 472 03:06:38 -554.390105 10.4549 BFGS: 473 03:06:38 -554.926238 10.4224 BFGS: 474 03:06:38 -555.463573 10.3896 BFGS: 475 03:06:38 -556.001933 10.3568 BFGS: 476 03:06:38 -556.541136 10.3237 BFGS: 477 03:06:38 -557.081079 10.2906 BFGS: 478 03:06:39 -557.621647 10.2573 BFGS: 479 03:06:39 -558.162760 10.2239 BFGS: 480 03:06:39 -558.704331 10.1904 BFGS: 481 03:06:39 -559.246294 10.1567 BFGS: 482 03:06:39 -559.788579 10.1229 BFGS: 483 03:06:39 -560.331473 10.1004 BFGS: 484 03:06:39 -560.871350 10.0656 BFGS: 485 03:06:39 -561.412400 10.0374 BFGS: 486 03:06:39 -561.951121 10.0025 BFGS: 487 03:06:40 -562.491008 9.9672 BFGS: 488 03:06:40 -563.029755 9.9333 BFGS: 489 03:06:40 -563.569190 9.8971 BFGS: 490 03:06:40 -564.109523 9.8634 BFGS: 491 03:06:40 -564.649995 9.8318 BFGS: 492 03:06:40 -565.192280 9.7984 BFGS: 493 03:06:40 -565.734148 9.7628 BFGS: 494 03:06:40 -566.276261 9.7288 BFGS: 495 03:06:40 -566.818457 9.6985 BFGS: 496 03:06:41 -567.361376 9.6643 BFGS: 497 03:06:41 -567.904238 9.6283 BFGS: 498 03:06:41 -568.447414 9.5939 BFGS: 499 03:06:41 -568.990767 9.5644 BFGS: 500 03:06:41 -569.533286 9.5295 BFGS: 501 03:06:41 -570.076056 9.5189 BFGS: 502 03:06:41 -570.619216 9.6362 BFGS: 503 03:06:41 -571.162394 9.7518 BFGS: 504 03:06:41 -571.705889 9.8684 BFGS: 505 03:06:42 -572.249419 9.9836 BFGS: 506 03:06:42 -572.793295 10.0998 BFGS: 507 03:06:42 -573.337253 10.2147 BFGS: 508 03:06:42 -573.881607 10.3306 BFGS: 509 03:06:42 -574.426095 10.4451 BFGS: 510 03:06:42 -574.971249 10.5607 BFGS: 511 03:06:42 -575.517503 10.6757 BFGS: 512 03:06:42 -576.064237 10.7932 BFGS: 513 03:06:42 -576.610839 10.9070 BFGS: 514 03:06:43 -577.158293 11.0235 BFGS: 515 03:06:43 -577.702128 11.1490 BFGS: 516 03:06:43 -578.247854 11.2679 BFGS: 517 03:06:43 -578.794489 11.3804 BFGS: 518 03:06:43 -579.338451 11.5074 BFGS: 519 03:06:43 -579.884132 11.6220 BFGS: 520 03:06:43 -580.431323 11.7359 BFGS: 521 03:06:43 -580.979336 11.8468 BFGS: 522 03:06:43 -581.528661 11.9595 BFGS: 523 03:06:44 -582.079225 12.0722 BFGS: 524 03:06:44 -582.630970 12.1845 BFGS: 525 03:06:44 -583.183704 12.2959 BFGS: 526 03:06:44 -583.737566 12.4078 BFGS: 527 03:06:44 -584.292420 12.5190 BFGS: 528 03:06:44 -584.848720 12.6308 BFGS: 529 03:06:44 -585.404980 12.7473 BFGS: 530 03:06:44 -585.962780 12.8606 BFGS: 531 03:06:45 -586.521758 12.9720 BFGS: 532 03:06:45 -587.082025 13.0837 BFGS: 533 03:06:45 -587.643412 13.1945 BFGS: 534 03:06:45 -588.206120 13.3061 BFGS: 535 03:06:45 -588.769974 13.4167 BFGS: 536 03:06:45 -589.335215 13.5284 BFGS: 537 03:06:45 -589.901632 13.6389 BFGS: 538 03:06:45 -590.469515 13.7508 BFGS: 539 03:06:45 -591.038804 13.8612 BFGS: 540 03:06:46 -591.606026 13.9856 BFGS: 541 03:06:46 -592.175850 14.0984 BFGS: 542 03:06:46 -592.748276 14.2136 BFGS: 543 03:06:46 -593.322932 14.3236 BFGS: 544 03:06:46 -593.896696 14.4426 BFGS: 545 03:06:46 -594.469866 14.5668 BFGS: 546 03:06:46 -595.046296 14.6827 BFGS: 547 03:06:46 -595.624510 14.7931 BFGS: 548 03:06:47 -596.205094 14.9055 BFGS: 549 03:06:47 -596.787872 15.0160 BFGS: 550 03:06:47 -597.372861 15.1296 BFGS: 551 03:06:47 -597.959197 15.2405 BFGS: 552 03:06:47 -598.547608 15.3542 BFGS: 553 03:06:47 -599.137469 15.4661 BFGS: 554 03:06:47 -599.729346 15.5802 BFGS: 555 03:06:47 -600.322813 15.6930 BFGS: 556 03:06:48 -600.917513 15.8127 BFGS: 557 03:06:48 -601.514168 15.9277 BFGS: 558 03:06:48 -602.112941 16.0432 BFGS: 559 03:06:48 -602.713460 16.1578 BFGS: 560 03:06:48 -603.316012 16.2735 BFGS: 561 03:06:48 -603.920371 16.3889 BFGS: 562 03:06:48 -604.526833 16.5053 BFGS: 563 03:06:48 -605.134134 16.6254 BFGS: 564 03:06:49 -605.743993 16.7437 BFGS: 565 03:06:49 -606.355872 16.8608 BFGS: 566 03:06:49 -606.969994 16.9791 BFGS: 567 03:06:49 -607.586115 17.0970 BFGS: 568 03:06:49 -608.204479 17.2162 BFGS: 569 03:06:49 -608.824907 17.3354 BFGS: 570 03:06:49 -609.447616 17.4557 BFGS: 571 03:06:49 -610.072457 17.5760 BFGS: 572 03:06:50 -610.699628 17.6976 BFGS: 573 03:06:50 -611.328998 17.8192 BFGS: 574 03:06:50 -611.960754 17.9420 BFGS: 575 03:06:50 -612.594776 18.0649 BFGS: 576 03:06:50 -613.231242 18.1891 BFGS: 577 03:06:50 -613.870042 18.3135 BFGS: 578 03:06:50 -614.511350 18.4391 BFGS: 579 03:06:50 -615.155057 18.5651 BFGS: 580 03:06:51 -615.801692 18.6923 BFGS: 581 03:06:51 -616.447509 18.8315 BFGS: 582 03:06:51 -617.099675 18.9580 BFGS: 583 03:06:51 -617.754627 19.0859 BFGS: 584 03:06:51 -618.410621 19.2245 BFGS: 585 03:06:51 -619.072397 19.3529 BFGS: 586 03:06:51 -619.734366 19.5054 BFGS: 587 03:06:51 -620.397971 19.6459 BFGS: 588 03:06:52 -621.065180 19.7826 BFGS: 589 03:06:52 -621.735031 19.9178 BFGS: 590 03:06:52 -622.408386 20.0550 BFGS: 591 03:06:52 -623.080488 20.2030 BFGS: 592 03:06:52 -623.756675 20.3451 BFGS: 593 03:06:52 -624.435839 20.4844 BFGS: 594 03:06:52 -625.119419 20.6247 BFGS: 595 03:06:52 -625.805544 20.7666 BFGS: 596 03:06:53 -626.494521 20.9106 BFGS: 597 03:06:53 -627.189386 21.0492 BFGS: 598 03:06:53 -627.886335 21.1952 BFGS: 599 03:06:53 -628.585739 21.3432 BFGS: 600 03:06:53 -629.291294 21.4895 BFGS: 601 03:06:53 -629.998829 21.6407 BFGS: 602 03:06:53 -630.709426 21.8021 BFGS: 603 03:06:54 -631.420377 21.9518 BFGS: 604 03:06:54 -632.129359 22.1275 BFGS: 605 03:06:54 -632.843398 22.2891 BFGS: 606 03:06:54 -633.560865 22.4480 BFGS: 607 03:06:54 -634.281524 22.6083 BFGS: 608 03:06:54 -635.005089 22.7696 BFGS: 609 03:06:54 -635.731726 22.9333 BFGS: 610 03:06:54 -636.461185 23.0982 BFGS: 611 03:06:55 -637.193869 23.2657 BFGS: 612 03:06:55 -637.924096 23.4521 BFGS: 613 03:06:55 -638.659410 23.6271 BFGS: 614 03:06:55 -639.398064 23.7988 BFGS: 615 03:06:55 -640.140028 23.9735 BFGS: 616 03:06:55 -640.884755 24.1481 BFGS: 617 03:06:55 -641.632664 24.3270 BFGS: 618 03:06:56 -642.383170 24.5057 BFGS: 619 03:06:56 -643.136825 24.6891 BFGS: 620 03:06:56 -643.892962 24.8720 BFGS: 621 03:06:56 -644.652195 25.0597 BFGS: 622 03:06:56 -645.413846 25.2473 BFGS: 623 03:06:56 -646.178500 25.4392 BFGS: 624 03:06:56 -646.945550 25.6316 BFGS: 625 03:06:57 -647.715614 25.8402 BFGS: 626 03:06:57 -648.484975 26.0446 BFGS: 627 03:06:57 -649.258401 26.2458 BFGS: 628 03:06:57 -650.032504 26.4520 BFGS: 629 03:06:57 -650.807348 26.6720 BFGS: 630 03:06:57 -651.586183 26.8810 BFGS: 631 03:06:57 -652.368216 27.0906 BFGS: 632 03:06:58 -653.145708 27.3240 BFGS: 633 03:06:58 -653.927675 27.5435 BFGS: 634 03:06:58 -654.712108 27.7621 BFGS: 635 03:06:58 -655.498995 27.9828 BFGS: 636 03:06:58 -656.290924 28.2017 BFGS: 637 03:06:58 -657.083681 28.4380 BFGS: 638 03:06:58 -657.877180 28.6667 BFGS: 639 03:06:59 -658.671891 28.8988 BFGS: 640 03:06:59 -659.467729 29.1337 BFGS: 641 03:06:59 -660.264629 29.3713 BFGS: 642 03:06:59 -661.062662 29.6116 BFGS: 643 03:06:59 -661.859196 29.8628 BFGS: 644 03:06:59 -662.657400 30.1097 BFGS: 645 03:06:59 -663.456467 30.3577 BFGS: 646 03:07:00 -664.257212 30.6089 BFGS: 647 03:07:00 -665.063398 30.8512 BFGS: 648 03:07:00 -665.871771 31.1006 BFGS: 649 03:07:00 -666.678499 31.3601 BFGS: 650 03:07:00 -667.483071 31.6294 BFGS: 651 03:07:00 -668.288796 31.8951 BFGS: 652 03:07:00 -669.094634 32.1631 BFGS: 653 03:07:01 -669.898385 32.4417 BFGS: 654 03:07:01 -670.706862 32.7096 BFGS: 655 03:07:01 -671.511151 32.9937 BFGS: 656 03:07:01 -672.315074 33.2768 BFGS: 657 03:07:01 -673.142457 33.4328 BFGS: 658 03:07:01 -673.961900 33.6527 BFGS: 659 03:07:02 -674.785741 33.8595 BFGS: 660 03:07:02 -675.609698 34.0748 BFGS: 661 03:07:02 -676.435557 34.2837 BFGS: 662 03:07:02 -677.267122 34.4723 BFGS: 663 03:07:02 -678.094133 34.6920 BFGS: 664 03:07:02 -678.922595 34.9028 BFGS: 665 03:07:02 -679.750243 35.1177 BFGS: 666 03:07:03 -680.578249 35.3296 BFGS: 667 03:07:03 -681.410608 35.5212 BFGS: 668 03:07:03 -682.240456 35.7334 BFGS: 669 03:07:03 -683.084183 35.8903 BFGS: 670 03:07:03 -683.919150 36.1082 BFGS: 671 03:07:03 -684.757405 36.3111 BFGS: 672 03:07:04 -685.603838 36.6461 BFGS: 673 03:07:04 -686.447398 37.0494 BFGS: 674 03:07:04 -687.292586 37.4504 BFGS: 675 03:07:04 -688.140022 37.8489 BFGS: 676 03:07:04 -688.990089 38.2447 BFGS: 677 03:07:04 -689.844006 38.6374 BFGS: 678 03:07:05 -690.710721 39.0241 BFGS: 679 03:07:05 -691.590831 39.4222 BFGS: 680 03:07:05 -692.466094 39.8078 BFGS: 681 03:07:05 -693.348584 40.1899 BFGS: 682 03:07:05 -694.236622 40.5671 BFGS: 683 03:07:05 -695.134452 40.9418 BFGS: 684 03:07:05 -696.040550 41.3057 BFGS: 685 03:07:06 -696.960396 41.6741 BFGS: 686 03:07:06 -697.886814 42.0349 BFGS: 687 03:07:06 -698.825320 42.3900 BFGS: 688 03:07:06 -699.782152 42.7455 BFGS: 689 03:07:06 -700.753353 43.0921 BFGS: 690 03:07:06 -701.748234 43.4335 BFGS: 691 03:07:07 -702.755979 43.7774 BFGS: 692 03:07:07 -703.776101 44.1107 BFGS: 693 03:07:07 -704.812207 44.4333 BFGS: 694 03:07:07 -705.867767 44.7552 BFGS: 695 03:07:07 -706.940972 45.0698 BFGS: 696 03:07:07 -708.034514 45.3777 BFGS: 697 03:07:08 -709.148794 45.6743 BFGS: 698 03:07:08 -710.287740 45.9642 BFGS: 699 03:07:08 -711.451536 46.2529 BFGS: 700 03:07:08 -712.637706 46.5309 BFGS: 701 03:07:08 -713.856288 46.8067 BFGS: 702 03:07:08 -715.095585 47.0696 BFGS: 703 03:07:09 -716.362257 47.3235 BFGS: 704 03:07:09 -717.656184 47.5676 BFGS: 705 03:07:09 -718.980766 47.8038 BFGS: 706 03:07:09 -720.333544 48.0296 BFGS: 707 03:07:09 -721.716792 48.2454 BFGS: 708 03:07:10 -723.130962 48.4505 BFGS: 709 03:07:10 -724.579280 48.6480 BFGS: 710 03:07:10 -726.057850 48.8331 BFGS: 711 03:07:10 -727.569771 49.0073 BFGS: 712 03:07:10 -729.120257 49.1716 BFGS: 713 03:07:10 -730.709407 49.3323 BFGS: 714 03:07:11 -732.324326 49.4746 BFGS: 715 03:07:11 -733.971509 49.6007 BFGS: 716 03:07:11 -735.656562 49.7231 BFGS: 717 03:07:11 -737.368946 49.8312 BFGS: 718 03:07:11 -739.114007 49.9274 BFGS: 719 03:07:11 -740.888748 50.0127 BFGS: 720 03:07:12 -742.695338 50.0866 BFGS: 721 03:07:12 -744.530598 50.1504 BFGS: 722 03:07:12 -746.394399 50.2029 BFGS: 723 03:07:12 -748.284038 50.2409 BFGS: 724 03:07:12 -750.201183 50.2747 BFGS: 725 03:07:13 -752.139318 50.2976 BFGS: 726 03:07:13 -754.108339 50.3161 BFGS: 727 03:07:13 -756.088543 50.3222 BFGS: 728 03:07:13 -758.089211 50.3181 BFGS: 729 03:07:13 -760.102274 50.3075 BFGS: 730 03:07:13 -762.137675 50.2908 BFGS: 731 03:07:14 -764.186279 50.2760 BFGS: 732 03:07:14 -766.238092 50.2486 BFGS: 733 03:07:14 -768.292382 50.2166 BFGS: 734 03:07:14 -770.351196 50.1788 BFGS: 735 03:07:14 -772.406359 50.1388 BFGS: 736 03:07:15 -774.461329 50.0940 BFGS: 737 03:07:15 -776.506993 50.0470 BFGS: 738 03:07:15 -778.549621 49.9974 BFGS: 739 03:07:15 -780.579081 49.9580 BFGS: 740 03:07:15 -782.611136 49.9040 BFGS: 741 03:07:15 -784.617488 49.8669 BFGS: 742 03:07:16 -786.620037 49.8192 BFGS: 743 03:07:16 -788.591207 49.7667 BFGS: 744 03:07:16 -790.567003 49.7178 BFGS: 745 03:07:16 -792.505124 49.6671 BFGS: 746 03:07:16 -794.467913 49.6330 BFGS: 747 03:07:17 -796.389424 49.6391 BFGS: 748 03:07:17 -798.446012 49.5675 BFGS: 749 03:07:17 -800.413928 49.5668 BFGS: 750 03:07:17 -802.348175 49.6305 BFGS: 751 03:07:17 -804.064278 50.0386 BFGS: 752 03:07:18 -806.208995 50.1736 BFGS: 753 03:07:18 -808.376795 50.3103 BFGS: 754 03:07:18 -810.401495 50.3659 BFGS: 755 03:07:18 -812.308771 50.3722 BFGS: 756 03:07:18 -814.197554 50.3896 BFGS: 757 03:07:19 -816.074108 50.4222 BFGS: 758 03:07:19 -817.946839 50.4672 BFGS: 759 03:07:19 -819.821816 50.5250 BFGS: 760 03:07:19 -821.706278 50.6018 BFGS: 761 03:07:19 -823.590271 50.6849 BFGS: 762 03:07:20 -825.480962 50.7780 BFGS: 763 03:07:20 -827.379596 50.8801 BFGS: 764 03:07:20 -829.287201 50.9899 BFGS: 765 03:07:20 -831.205190 51.1067 BFGS: 766 03:07:20 -833.141251 51.2362 BFGS: 767 03:07:21 -835.081559 51.3650 BFGS: 768 03:07:21 -837.034197 51.4984 BFGS: 769 03:07:21 -838.999685 51.6355 BFGS: 770 03:07:21 -840.978614 51.7757 BFGS: 771 03:07:21 -842.971758 51.9179 BFGS: 772 03:07:22 -844.985438 52.0673 BFGS: 773 03:07:22 -847.008992 52.2096 BFGS: 774 03:07:22 -849.053669 52.3517 BFGS: 775 03:07:22 -851.115073 52.5061 BFGS: 776 03:07:22 -853.195617 52.6661 BFGS: 777 03:07:23 -855.287808 52.8158 BFGS: 778 03:07:23 -857.404961 52.9788 BFGS: 779 03:07:23 -859.531234 53.1310 BFGS: 780 03:07:23 -861.690509 53.2934 BFGS: 781 03:07:23 -863.863261 53.4549 BFGS: 782 03:07:24 -866.048674 53.6090 BFGS: 783 03:07:24 -868.254217 53.7619 BFGS: 784 03:07:24 -870.479623 53.9131 BFGS: 785 03:07:24 -872.725396 54.0620 BFGS: 786 03:07:25 -874.995184 54.2136 BFGS: 787 03:07:25 -877.282772 54.3504 BFGS: 788 03:07:25 -879.597996 54.5026 BFGS: 789 03:07:25 -881.928252 54.6465 BFGS: 790 03:07:25 -884.281018 54.7885 BFGS: 791 03:07:26 -886.656603 54.9234 BFGS: 792 03:07:26 -889.064380 55.0719 BFGS: 793 03:07:26 -891.485363 55.2083 BFGS: 794 03:07:26 -893.930380 55.3425 BFGS: 795 03:07:26 -896.398443 55.4741 BFGS: 796 03:07:27 -898.889945 55.6032 BFGS: 797 03:07:27 -901.405088 55.7299 BFGS: 798 03:07:27 -903.944095 55.8539 BFGS: 799 03:07:27 -906.507403 55.9754 BFGS: 800 03:07:28 -909.099107 56.0991 BFGS: 801 03:07:28 -911.713923 56.2125 BFGS: 802 03:07:28 -914.355150 56.3321 BFGS: 803 03:07:28 -917.018048 56.4437 BFGS: 804 03:07:28 -919.706605 56.5524 BFGS: 805 03:07:29 -922.421574 56.6518 BFGS: 806 03:07:29 -925.167072 56.7594 BFGS: 807 03:07:29 -927.942032 56.8682 BFGS: 808 03:07:29 -930.741340 56.9685 BFGS: 809 03:07:30 -933.563736 57.0663 BFGS: 810 03:07:30 -936.411330 57.1582 BFGS: 811 03:07:30 -939.285493 57.2364 BFGS: 812 03:07:30 -942.188428 57.3251 BFGS: 813 03:07:30 -945.116838 57.4108 BFGS: 814 03:07:31 -948.069723 57.4847 BFGS: 815 03:07:31 -951.049604 57.5610 BFGS: 816 03:07:31 -954.054072 57.6316 BFGS: 817 03:07:31 -957.085276 57.6895 BFGS: 818 03:07:32 -960.144495 57.7567 BFGS: 819 03:07:32 -963.225937 57.8152 BFGS: 820 03:07:32 -966.333768 57.8722 BFGS: 821 03:07:32 -969.465773 57.9234 BFGS: 822 03:07:32 -972.622757 57.9702 BFGS: 823 03:07:33 -975.805146 58.0122 BFGS: 824 03:07:33 -979.013640 58.0555 BFGS: 825 03:07:33 -982.242866 58.0893 BFGS: 826 03:07:33 -985.496675 58.1190 BFGS: 827 03:07:34 -988.773779 58.1427 BFGS: 828 03:07:34 -992.074658 58.1657 BFGS: 829 03:07:34 -995.395690 58.1801 BFGS: 830 03:07:34 -998.739366 58.1887 BFGS: 831 03:07:35 -1002.104957 58.2009 BFGS: 832 03:07:35 -1005.488258 58.2006 BFGS: 833 03:07:35 -1008.892505 58.1952 BFGS: 834 03:07:35 -1012.314482 58.1819 BFGS: 835 03:07:36 -1015.757250 58.1642 BFGS: 836 03:07:36 -1019.211926 58.1371 BFGS: 837 03:07:36 -1022.686373 58.1056 BFGS: 838 03:07:36 -1026.176825 58.0651 BFGS: 839 03:07:37 -1029.684332 58.0317 BFGS: 840 03:07:37 -1033.198938 57.9628 BFGS: 841 03:07:37 -1036.730377 57.9149 BFGS: 842 03:07:37 -1040.266817 57.8286 BFGS: 843 03:07:37 -1043.822912 57.7513 BFGS: 844 03:07:38 -1047.375712 57.6477 BFGS: 845 03:07:38 -1050.943499 57.5622 BFGS: 846 03:07:38 -1054.490538 57.3911 BFGS: 847 03:07:38 -1058.067800 57.2958 BFGS: 848 03:07:39 -1061.630448 57.1402 BFGS: 849 03:07:39 -1065.200227 56.9975 BFGS: 850 03:07:39 -1068.763239 56.8356 BFGS: 851 03:07:39 -1072.321650 56.6697 BFGS: 852 03:07:40 -1075.871008 56.4938 BFGS: 853 03:07:40 -1079.409680 56.3100 BFGS: 854 03:07:40 -1082.935407 56.1230 BFGS: 855 03:07:40 -1086.444000 55.9253 BFGS: 856 03:07:41 -1089.933994 55.7234 BFGS: 857 03:07:41 -1093.401248 55.5071 BFGS: 858 03:07:41 -1096.845353 55.2819 BFGS: 859 03:07:41 -1100.258994 55.0525 BFGS: 860 03:07:42 -1103.644455 54.8113 BFGS: 861 03:07:42 -1106.994278 54.5732 BFGS: 862 03:07:42 -1110.302053 54.3016 BFGS: 863 03:07:42 -1113.569421 54.0380 BFGS: 864 03:07:43 -1116.784177 53.7424 BFGS: 865 03:07:43 -1119.947525 53.4375 BFGS: 866 03:07:43 -1123.051468 53.1050 BFGS: 867 03:07:43 -1126.092443 52.7608 BFGS: 868 03:07:44 -1129.063680 52.3935 BFGS: 869 03:07:44 -1131.960450 52.0046 BFGS: 870 03:07:44 -1134.776339 51.5898 BFGS: 871 03:07:44 -1137.505709 51.1484 BFGS: 872 03:07:44 -1140.143521 50.6758 BFGS: 873 03:07:45 -1142.681949 50.1714 BFGS: 874 03:07:45 -1145.115167 49.6307 BFGS: 875 03:07:45 -1147.438921 49.0469 BFGS: 876 03:07:45 -1149.646047 48.4297 BFGS: 877 03:07:46 -1151.728293 47.7531 BFGS: 878 03:07:46 -1153.684858 47.0206 BFGS: 879 03:07:46 -1155.510331 46.2224 BFGS: 880 03:07:46 -1157.204323 45.3352 BFGS: 881 03:07:47 -1158.771295 44.3502 BFGS: 882 03:07:47 -1160.105569 43.3435 BFGS: 883 03:07:47 -1161.224640 42.3425 BFGS: 884 03:07:48 -1162.199726 41.3576 BFGS: 885 03:07:48 -1163.084731 40.3904 BFGS: 886 03:07:48 -1163.919155 39.4340 BFGS: 887 03:07:48 -1164.734832 38.5044 BFGS: 888 03:07:49 -1165.546592 37.5858 BFGS: 889 03:07:49 -1166.366544 36.6920 BFGS: 890 03:07:49 -1167.195722 35.8152 BFGS: 891 03:07:49 -1168.036872 34.9632 BFGS: 892 03:07:50 -1168.884827 34.1308 BFGS: 893 03:07:50 -1169.737404 33.3132 BFGS: 894 03:07:50 -1170.589998 32.7767 BFGS: 895 03:07:50 -1171.436785 32.3681 BFGS: 896 03:07:51 -1172.272210 31.7760 BFGS: 897 03:07:51 -1173.089924 31.0212 BFGS: 898 03:07:51 -1173.884712 30.1191 BFGS: 899 03:07:51 -1174.650712 29.0892 BFGS: 900 03:07:52 -1175.383007 27.9748 BFGS: 901 03:07:52 -1176.077962 27.2424 BFGS: 902 03:07:52 -1176.732357 26.5129 BFGS: 903 03:07:52 -1177.346360 25.8022 BFGS: 904 03:07:53 -1177.907534 25.0641 BFGS: 905 03:07:53 -1178.428059 24.3565 BFGS: 906 03:07:53 -1178.891302 23.6067 BFGS: 907 03:07:54 -1179.315267 22.9078 BFGS: 908 03:07:54 -1179.678621 22.1404 BFGS: 909 03:07:54 -1180.005184 21.4523 BFGS: 910 03:07:54 -1180.271175 20.6720 BFGS: 911 03:07:55 -1180.501470 19.9842 BFGS: 912 03:07:55 -1180.677638 19.1933 BFGS: 913 03:07:55 -1180.818785 18.5138 BFGS: 914 03:07:55 -1180.917749 17.7157 BFGS: 915 03:07:56 -1180.993516 16.9871 BFGS: 916 03:07:56 -1181.060666 16.3503 BFGS: 917 03:07:56 -1181.209239 15.6425 BFGS: 918 03:07:56 -1181.588093 14.6343 BFGS: 919 03:07:57 -1182.494794 13.7311 BFGS: 920 03:07:57 -1184.427909 14.0397 BFGS: 921 03:07:57 -1185.453323 15.4855 BFGS: 922 03:07:58 -1186.417450 16.3087 BFGS: 923 03:07:58 -1187.391080 16.8891 BFGS: 924 03:07:58 -1188.396894 17.3520 BFGS: 925 03:07:58 -1189.438346 17.7554 BFGS: 926 03:07:58 -1190.594818 18.1699 BFGS: 927 03:07:59 -1191.978521 18.6481 BFGS: 928 03:07:59 -1193.727744 19.1969 BFGS: 929 03:07:59 -1196.038012 19.8164 BFGS: 930 03:07:59 -1199.190538 20.4734 BFGS: 931 03:08:00 -1203.566550 21.1076 BFGS: 932 03:08:00 -1209.615539 21.6591 BFGS: 933 03:08:00 -1217.748202 22.0435 BFGS: 934 03:08:00 -1226.302995 22.2317 BFGS: 935 03:08:01 -1234.582363 22.2212 BFGS: 936 03:08:01 -1242.471906 22.0274 BFGS: 937 03:08:01 -1249.973512 21.7029 BFGS: 938 03:08:01 -1257.118525 21.2819 BFGS: 939 03:08:02 -1263.957647 20.7897 BFGS: 940 03:08:02 -1270.543954 20.2428 BFGS: 941 03:08:02 -1276.893584 19.6735 BFGS: 942 03:08:02 -1283.062540 19.0761 BFGS: 943 03:08:03 -1288.919237 18.4714 BFGS: 944 03:08:03 -1294.438191 18.1113 BFGS: 945 03:08:03 -1298.670134 17.6340 BFGS: 946 03:08:03 -1305.510362 17.8234 BFGS: 947 03:08:04 -1309.418554 17.0300 BFGS: 948 03:08:04 -1317.384362 17.0283 BFGS: 949 03:08:04 -1321.659790 16.9917 BFGS: 950 03:08:05 -1325.200648 17.3000 BFGS: 951 03:08:05 -1328.169574 16.8402 BFGS: 952 03:08:05 -1330.738502 16.3643 BFGS: 953 03:08:05 -1333.149919 15.3971 BFGS: 954 03:08:06 -1335.419634 14.4276 BFGS: 955 03:08:06 -1337.570579 13.1922 BFGS: 956 03:08:06 -1339.700721 11.8481 BFGS: 957 03:08:06 -1341.573200 10.4590 BFGS: 958 03:08:07 -1343.502182 11.0217 BFGS: 959 03:08:07 -1345.045457 11.8409 BFGS: 960 03:08:07 -1346.548794 12.6640 BFGS: 961 03:08:07 -1347.797374 13.2914 BFGS: 962 03:08:08 -1348.989656 13.8229 BFGS: 963 03:08:08 -1350.008106 14.1051 BFGS: 964 03:08:08 -1351.015389 14.1145 BFGS: 965 03:08:09 -1352.010171 13.6879 BFGS: 966 03:08:09 -1353.209850 12.5309 BFGS: 967 03:08:09 -1354.205537 11.2410 BFGS: 968 03:08:09 -1355.121914 10.0239 BFGS: 969 03:08:10 -1356.013088 8.8717 BFGS: 970 03:08:10 -1356.884427 7.7712 BFGS: 971 03:08:10 -1357.723083 6.7181 BFGS: 972 03:08:11 -1358.512883 6.4760 BFGS: 973 03:08:11 -1359.236023 6.1476 BFGS: 974 03:08:11 -1359.878142 5.7042 BFGS: 975 03:08:11 -1360.427533 5.1440 BFGS: 976 03:08:12 -1360.876394 4.4537 BFGS: 977 03:08:12 -1361.218271 3.6261 BFGS: 978 03:08:12 -1361.452543 2.5874 BFGS: 979 03:08:12 -1361.567586 1.2296 BFGS: 980 03:08:13 -1361.585938 0.7786 BFGS: 981 03:08:13 -1361.602901 0.4503 BFGS: 982 03:08:13 -1361.608395 0.4520 BFGS: 983 03:08:13 -1361.611823 0.2401 BFGS: 984 03:08:14 -1361.612576 0.0914 BFGS: 985 03:08:14 -1361.612764 0.0596 BFGS: 986 03:08:14 -1361.612827 0.0349 BFGS: 987 03:08:15 -1361.612865 0.0525 BFGS: 988 03:08:15 -1361.612883 0.0667 BFGS: 989 03:08:15 -1361.612897 0.0624 BFGS: 990 03:08:15 -1361.612910 0.0419 BFGS: 991 03:08:16 -1361.612920 0.0171 BFGS: 992 03:08:16 -1361.612924 0.0083 BFGS: 993 03:08:16 -1361.612924 0.0021 BFGS: 994 03:08:16 -1361.612924 0.0004 BFGS: 995 03:08:17 -1361.612924 0.0001 BFGS: 996 03:08:17 -1361.612924 0.0001 BFGS: 997 03:08:17 -1361.612924 0.0000 BFGS: 998 03:08:17 -1361.612924 0.0000 BFGS: 999 03:08:18 -1361.612924 0.0000 BFGS: 1000 03:08:18 -1361.612924 0.0000 BFGS: 1001 03:08:18 -1361.612924 0.0000 BFGS: 1002 03:08:18 -1361.612924 0.0000 Minimization converged after 1002 steps. Maximum force component: 5.944221811169174e-09 eV/Angstrom Maximum stress component: 2.3552903099559563e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.73325458e-51 0.00000000e+00] [2.90970197e-52 5.00000000e-01 0.00000000e+00] [2.90970197e-52 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.73325458e-51 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [4.58779965e-35 7.88610191e-01 2.50000000e-01] [3.68590551e-35 2.11389809e-01 2.50000000e-01] [5.00000000e-01 2.88610191e-01 7.50000000e-01] [5.00000000e-01 7.11389809e-01 7.50000000e-01] [0.00000000e+00 2.11389809e-01 7.50000000e-01] [1.35688357e-35 7.88610191e-01 7.50000000e-01] [5.00000000e-01 7.11389809e-01 2.50000000e-01] [5.00000000e-01 2.88610191e-01 2.50000000e-01] [1.40180400e-01 2.03074914e-35 2.50000000e-01] [8.59819600e-01 2.56088332e-35 2.50000000e-01] [3.59819600e-01 5.00000000e-01 7.50000000e-01] [6.40180400e-01 5.00000000e-01 7.50000000e-01] [8.59819600e-01 3.42490151e-35 7.50000000e-01] [1.40180400e-01 9.51814364e-36 7.50000000e-01] [6.40180400e-01 5.00000000e-01 2.50000000e-01] [3.59819600e-01 5.00000000e-01 2.50000000e-01] [7.50363095e-01 3.63531951e-01 6.08329749e-01] [2.49636905e-01 6.36468049e-01 6.08329749e-01] [7.49636905e-01 8.63531951e-01 3.91670251e-01] [2.50363095e-01 1.36468049e-01 3.91670251e-01] [2.50363095e-01 8.63531951e-01 1.08329749e-01] [7.49636905e-01 1.36468049e-01 1.08329749e-01] [2.49636905e-01 3.63531951e-01 8.91670251e-01] [7.50363095e-01 6.36468049e-01 8.91670251e-01] [2.49636905e-01 6.36468049e-01 3.91670251e-01] [7.50363095e-01 3.63531951e-01 3.91670251e-01] [2.50363095e-01 1.36468049e-01 6.08329749e-01] [7.49636905e-01 8.63531951e-01 6.08329749e-01] [7.49636905e-01 1.36468049e-01 8.91670251e-01] [2.50363095e-01 8.63531951e-01 8.91670251e-01] [7.50363095e-01 6.36468049e-01 1.08329749e-01] [2.49636905e-01 3.63531951e-01 1.08329749e-01]] cellpar = Cell([[2.2964248069371798, 8.733835890338796e-36, 0.0], [-5.3154949157312165e-36, 2.444672306403368, 0.0], [0.0, 0.0, 6.0016509701372875]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.01272934e-64 9.25683076e-29 -1.89378713e-29] [-2.31879648e-28 -1.23424410e-28 7.57514851e-29] [-1.73909736e-28 -1.23424410e-28 4.54508910e-28] [ 1.95648453e-28 2.46848820e-28 -3.03005940e-28] [-5.79699121e-29 1.23424410e-28 3.03005940e-28] [-2.31879648e-28 -1.23424410e-28 0.00000000e+00] [-8.69548681e-29 -1.15710385e-28 1.13627228e-28] [ 1.15939824e-28 1.06067852e-28 -6.06011881e-28] [-9.05779876e-31 5.94422181e-09 4.73446782e-30] [ 4.52889938e-31 -5.94422181e-09 2.36723391e-30] [-1.29246283e-44 5.94422181e-09 3.69880298e-30] [ 1.29246283e-44 -5.94422181e-09 0.00000000e+00] [ 7.24623901e-30 -5.94422181e-09 -2.95904239e-30] [-1.29246283e-44 5.94422181e-09 4.73446782e-30] [ 1.29246283e-44 -5.94422181e-09 -4.73446782e-30] [-1.29246283e-44 5.94422181e-09 4.73446782e-30] [-4.06738917e-09 1.92850641e-29 1.32565099e-28] [ 4.06738917e-09 -3.85701282e-30 -1.15994462e-28] [ 4.06738917e-09 1.54692239e-44 -1.51502970e-28] [-4.06738917e-09 -1.54692239e-44 1.51502970e-28] [ 4.06738917e-09 1.54692239e-44 -7.57514851e-29] [-4.06738917e-09 3.08561025e-29 7.57514851e-29] [-4.06738917e-09 3.08561025e-29 1.18361695e-28] [ 4.06738917e-09 3.08561025e-29 -1.46768502e-28] [-1.09375662e-09 -1.42581775e-09 2.53211011e-12] [ 1.09375662e-09 1.42581775e-09 2.53211011e-12] [ 1.09375662e-09 -1.42581775e-09 -2.53211011e-12] [-1.09375662e-09 1.42581775e-09 -2.53211011e-12] [-1.09375662e-09 -1.42581775e-09 2.53211011e-12] [ 1.09375662e-09 1.42581775e-09 2.53211011e-12] [ 1.09375662e-09 -1.42581775e-09 -2.53211011e-12] [-1.09375662e-09 1.42581775e-09 -2.53211011e-12] [ 1.09375662e-09 1.42581775e-09 -2.53211011e-12] [-1.09375662e-09 -1.42581775e-09 -2.53211011e-12] [-1.09375662e-09 1.42581775e-09 2.53211011e-12] [ 1.09375662e-09 -1.42581775e-09 2.53211011e-12] [ 1.09375662e-09 1.42581775e-09 -2.53211011e-12] [-1.09375662e-09 -1.42581775e-09 -2.53211011e-12] [-1.09375662e-09 1.42581775e-09 2.53211011e-12] [ 1.09375662e-09 -1.42581775e-09 2.53211011e-12]] stress = [-8.02669876e-10 -2.35529031e-09 -1.02029469e-09 0.00000000e+00 0.00000000e+00 -2.81033147e-31] energy per atom = -28.36693591606144 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0