element(s): ['H', 'N', 'O'] AFLOW prototype label: A4B2C3_tP72_77_8d_ab2c2d_6d Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', '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', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.1746', '1.2191789', '0.25055518', '0.25626815', '0.25562792', '0.75533369', '0.08318577', '0.93980435', '0.31248025', '0.93535269', '0.58326232', '0.1974181', '0.91870617', '0.43759685', '0.31738134', '0.41781765', '0.5660424', '0.197683', '0.43785226', '0.41821134', '0.31732351', '0.43266819', '0.077440854', '0.31646378', '0.57782876', '0.071126728', '0.19714148', '0.062583964', '0.084566867', '0.1927825', '0.25377535', '0.26447022', '0.5099784', '0.23812218', '0.23918482', '0.0090769645', '0.11981398', '0.24868708', '0.4513179', '0.38906954', '0.25495354', '0.44677831', '0.25761155', '0.29017076', '0.63687949', '0.10901774', '0.23463877', '0.93938213', '0.37759611', '0.22739891', '0.95645737', '0.22562512', '0.25602097', '0.13656304'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.08318577 0.93980435 0.31248025] [0.93535269 0.58326232 0.1974181 ] [0.91870617 0.43759685 0.31738134] [0.41781765 0.5660424 0.197683 ] [0.43785226 0.41821134 0.31732351] [0.43266819 0.07744085 0.31646378] [0.57782876 0.07112673 0.19714148] [0.06258396 0.08456687 0.1927825 ] [0. 0. 0.25055518] [0.5 0.5 0.25626815] [0. 0.5 0.25562792] [0. 0.5 0.75533369] [0.25377535 0.26447022 0.5099784 ] [0.23812218 0.23918482 0.00907696] [0.11981398 0.24868708 0.4513179 ] [0.38906954 0.25495354 0.44677831] [0.25761155 0.29017076 0.63687949] [0.10901774 0.23463877 0.93938213] [0.37759611 0.22739891 0.95645737] [0.22562512 0.25602097 0.13656304]] spacegroup = 77 cell = [[8.1746, 0, 0], [0, 8.1746, 0], [0, 0, 9.9663]] ========================================= Step Time Energy fmax BFGS: 0 16:01:17 -354.059647 87.738281 BFGS: 1 16:01:18 -394.029447 35.170030 BFGS: 2 16:01:18 -401.255502 61.750581 BFGS: 3 16:01:19 -393.602935 59.585154 BFGS: 4 16:01:19 -407.894892 16.588490 BFGS: 5 16:01:19 -410.694827 16.600944 BFGS: 6 16:01:20 -407.337665 21.083976 BFGS: 7 16:01:20 -415.440002 8.093650 BFGS: 8 16:01:20 -408.190136 32.027911 BFGS: 9 16:01:20 -414.997051 19.520702 BFGS: 10 16:01:21 -412.360150 22.098212 BFGS: 11 16:01:21 -413.538158 12.372244 BFGS: 12 16:01:22 -414.685288 27.033034 BFGS: 13 16:01:23 -408.950863 59.741043 BFGS: 14 16:01:24 -410.882407 28.913608 BFGS: 15 16:01:25 -414.094153 22.075016 BFGS: 16 16:01:26 -412.222322 29.901762 BFGS: 17 16:01:26 -416.431848 29.016048 BFGS: 18 16:01:27 -414.658957 54.511481 BFGS: 19 16:01:27 -410.896783 46.892263 BFGS: 20 16:01:28 -420.100766 18.525580 BFGS: 21 16:01:29 -424.820598 9.593028 BFGS: 22 16:01:29 -428.286238 9.151294 BFGS: 23 16:01:30 -431.708112 9.725456 BFGS: 24 16:01:30 -434.985504 19.679213 BFGS: 25 16:01:30 -437.786492 30.930704 BFGS: 26 16:01:30 -440.142326 34.876788 BFGS: 27 16:01:31 -442.704582 32.726828 BFGS: 28 16:01:31 -445.236930 28.635405 BFGS: 29 16:01:32 -447.694402 24.893179 BFGS: 30 16:01:32 -450.067634 28.684660 BFGS: 31 16:01:33 -452.403838 36.882720 BFGS: 32 16:01:33 -454.670332 45.694551 BFGS: 33 16:01:34 -456.737469 54.555825 BFGS: 34 16:01:34 -458.863566 60.346353 BFGS: 35 16:01:34 -461.109530 63.597474 BFGS: 36 16:01:35 -463.499332 64.885481 BFGS: 37 16:01:36 -465.922075 64.446202 BFGS: 38 16:01:36 -468.542087 62.602768 BFGS: 39 16:01:37 -471.062395 59.408117 BFGS: 40 16:01:38 -473.405629 61.088050 BFGS: 41 16:01:38 -475.911423 69.251630 BFGS: 42 16:01:38 -478.368685 77.183817 BFGS: 43 16:01:39 -480.974612 82.110641 BFGS: 44 16:01:39 -483.710346 85.926493 BFGS: 45 16:01:40 -485.968601 86.883456 BFGS: 46 16:01:40 -488.617391 82.786123 BFGS: 47 16:01:40 -491.281381 77.119429 BFGS: 48 16:01:40 -494.006560 71.235113 BFGS: 49 16:01:41 -496.714905 64.805661 BFGS: 50 16:01:42 -499.431171 57.862416 BFGS: 51 16:01:42 -501.913405 50.343238 BFGS: 52 16:01:43 -504.660268 40.042201 BFGS: 53 16:01:43 -506.979717 32.275088 BFGS: 54 16:01:44 -509.325551 26.011341 BFGS: 55 16:01:44 -511.508418 21.714787 BFGS: 56 16:01:45 -513.783265 21.450215 BFGS: 57 16:01:45 -515.984891 21.414525 BFGS: 58 16:01:46 -518.231909 21.013357 BFGS: 59 16:01:47 -520.486245 20.572972 BFGS: 60 16:01:47 -522.738321 19.974580 BFGS: 61 16:01:48 -524.980904 19.339516 BFGS: 62 16:01:48 -527.207719 18.625989 BFGS: 63 16:01:49 -529.431784 17.822685 BFGS: 64 16:01:49 -531.648973 17.526976 BFGS: 65 16:01:50 -533.865440 18.524148 BFGS: 66 16:01:51 -536.079459 19.501734 BFGS: 67 16:01:51 -538.293852 20.459904 BFGS: 68 16:01:52 -540.507175 21.382953 BFGS: 69 16:01:52 -542.723442 22.275633 BFGS: 70 16:01:53 -544.944424 23.130368 BFGS: 71 16:01:53 -547.171655 23.915172 BFGS: 72 16:01:54 -549.406070 24.650672 BFGS: 73 16:01:54 -551.645906 25.293248 BFGS: 74 16:01:55 -553.894538 25.870596 BFGS: 75 16:01:55 -556.150850 26.303523 BFGS: 76 16:01:55 -558.426790 26.702522 BFGS: 77 16:01:55 -560.734680 26.894189 BFGS: 78 16:01:56 -563.104697 27.154262 BFGS: 79 16:01:56 -565.545498 27.176982 BFGS: 80 16:01:56 -568.064623 27.439494 BFGS: 81 16:01:56 -570.631174 27.425039 BFGS: 82 16:01:57 -573.231946 27.690506 BFGS: 83 16:01:57 -575.833201 27.660935 BFGS: 84 16:01:57 -578.426897 27.980779 BFGS: 85 16:01:58 -580.976914 27.960244 BFGS: 86 16:01:58 -583.501288 28.216694 BFGS: 87 16:01:58 -585.995807 28.630158 BFGS: 88 16:01:58 -588.483140 29.352412 BFGS: 89 16:01:59 -590.968320 29.885169 BFGS: 90 16:01:59 -593.451530 30.171055 BFGS: 91 16:02:00 -595.934233 30.256764 BFGS: 92 16:02:00 -598.418000 30.116540 BFGS: 93 16:02:01 -600.884893 28.786158 BFGS: 94 16:02:01 -603.919099 29.781243 BFGS: 95 16:02:01 -607.346010 29.656048 BFGS: 96 16:02:01 -610.427017 29.261246 BFGS: 97 16:02:02 -614.633567 29.826402 BFGS: 98 16:02:02 -618.466669 31.042812 BFGS: 99 16:02:02 -623.017235 31.251036 BFGS: 100 16:02:02 -627.362583 31.651692 BFGS: 101 16:02:02 -630.823328 31.913547 BFGS: 102 16:02:03 -633.764858 32.272965 BFGS: 103 16:02:03 -636.521909 31.799395 BFGS: 104 16:02:03 -639.273493 31.434401 BFGS: 105 16:02:04 -642.039594 30.651448 BFGS: 106 16:02:04 -644.850142 29.823900 BFGS: 107 16:02:05 -647.685904 28.884544 BFGS: 108 16:02:05 -650.498496 27.899064 BFGS: 109 16:02:05 -653.262235 27.506065 BFGS: 110 16:02:05 -655.874777 27.303786 BFGS: 111 16:02:05 -658.400857 27.101452 BFGS: 112 16:02:06 -660.790709 26.892671 BFGS: 113 16:02:06 -663.167374 26.665339 BFGS: 114 16:02:06 -665.511658 26.428759 BFGS: 115 16:02:06 -667.865259 26.193277 BFGS: 116 16:02:06 -670.299744 26.835911 BFGS: 117 16:02:07 -672.851988 28.341265 BFGS: 118 16:02:07 -675.585645 30.106016 BFGS: 119 16:02:08 -678.593150 32.035766 BFGS: 120 16:02:08 -682.348614 34.581434 BFGS: 121 16:02:08 -685.646666 39.865256 BFGS: 122 16:02:09 -690.208022 45.153018 BFGS: 123 16:02:09 -695.124770 50.884918 BFGS: 124 16:02:09 -699.647869 57.490849 BFGS: 125 16:02:10 -703.649286 63.994923 BFGS: 126 16:02:10 -707.254655 69.148939 BFGS: 127 16:02:11 -710.661610 73.302304 BFGS: 128 16:02:11 -713.967664 77.262378 BFGS: 129 16:02:12 -717.147088 80.703845 BFGS: 130 16:02:12 -720.199901 83.633733 BFGS: 131 16:02:12 -723.261627 86.633049 BFGS: 132 16:02:13 -726.466351 90.066091 BFGS: 133 16:02:13 -729.853713 93.678653 BFGS: 134 16:02:13 -733.368240 96.946022 BFGS: 135 16:02:14 -737.030603 99.815036 BFGS: 136 16:02:14 -740.986959 102.331023 BFGS: 137 16:02:15 -744.834475 100.593289 BFGS: 138 16:02:15 -748.971015 99.840842 BFGS: 139 16:02:16 -752.286295 95.428282 BFGS: 140 16:02:16 -755.436328 93.019551 BFGS: 141 16:02:16 -758.380838 90.534107 BFGS: 142 16:02:17 -761.227089 89.149524 BFGS: 143 16:02:17 -763.938637 87.568418 BFGS: 144 16:02:17 -766.515947 86.521486 BFGS: 145 16:02:17 -768.947351 85.378142 BFGS: 146 16:02:17 -771.352280 84.111851 BFGS: 147 16:02:17 -773.784202 82.687056 BFGS: 148 16:02:18 -776.235756 81.139325 BFGS: 149 16:02:18 -778.700830 79.594440 BFGS: 150 16:02:18 -781.210923 78.030513 BFGS: 151 16:02:18 -783.784807 76.563628 BFGS: 152 16:02:19 -786.434562 75.116774 BFGS: 153 16:02:19 -789.216969 73.768336 BFGS: 154 16:02:19 -792.267599 72.296626 BFGS: 155 16:02:19 -795.718567 70.534049 BFGS: 156 16:02:19 -799.205698 68.105733 BFGS: 157 16:02:20 -802.594845 65.706121 BFGS: 158 16:02:20 -806.037617 63.615683 BFGS: 159 16:02:20 -809.514071 62.314769 BFGS: 160 16:02:20 -812.852458 62.043162 BFGS: 161 16:02:21 -815.959510 61.664946 BFGS: 162 16:02:22 -818.997653 61.578287 BFGS: 163 16:02:22 -821.974481 62.366689 BFGS: 164 16:02:23 -824.936837 63.730095 BFGS: 165 16:02:23 -827.898247 65.164355 BFGS: 166 16:02:24 -830.915921 66.380289 BFGS: 167 16:02:24 -833.947156 67.373947 BFGS: 168 16:02:25 -836.987728 68.201426 BFGS: 169 16:02:25 -839.990610 68.982946 BFGS: 170 16:02:25 -842.953787 69.743162 BFGS: 171 16:02:26 -845.863218 70.505816 BFGS: 172 16:02:26 -848.705524 71.375695 BFGS: 173 16:02:26 -851.792942 71.588591 BFGS: 174 16:02:27 -854.242823 75.389288 BFGS: 175 16:02:27 -856.930702 77.519445 BFGS: 176 16:02:27 -859.617169 79.635865 BFGS: 177 16:02:28 -862.816011 79.403586 BFGS: 178 16:02:28 -865.827734 79.987880 BFGS: 179 16:02:28 -869.112249 81.107949 BFGS: 180 16:02:28 -872.650677 80.151065 BFGS: 181 16:02:29 -876.767387 81.358857 BFGS: 182 16:02:29 -881.462391 81.576213 BFGS: 183 16:02:30 -888.903184 83.676947 BFGS: 184 16:02:30 -896.818076 83.399629 BFGS: 185 16:02:30 -903.238712 84.054271 BFGS: 186 16:02:30 -910.732607 80.882434 BFGS: 187 16:02:31 -918.037823 77.364200 BFGS: 188 16:02:31 -924.974972 73.530129 BFGS: 189 16:02:31 -931.552001 73.990151 BFGS: 190 16:02:31 -937.625398 79.153436 BFGS: 191 16:02:31 -943.293821 79.226049 BFGS: 192 16:02:31 -948.917300 75.239423 BFGS: 193 16:02:32 -954.661925 75.373099 BFGS: 194 16:02:32 -960.189009 69.772276 BFGS: 195 16:02:33 -965.918226 67.660529 BFGS: 196 16:02:33 -971.580454 63.880744 BFGS: 197 16:02:34 -977.381394 60.406504 BFGS: 198 16:02:34 -983.184007 56.786195 BFGS: 199 16:02:34 -988.953328 52.566289 BFGS: 200 16:02:35 -994.822785 49.842069 BFGS: 201 16:02:35 -999.848002 52.591375 BFGS: 202 16:02:35 -1005.314134 60.363495 BFGS: 203 16:02:35 -1009.712259 62.413315 BFGS: 204 16:02:36 -1014.115718 62.671078 BFGS: 205 16:02:37 -1017.991375 64.688727 BFGS: 206 16:02:37 -1021.627574 63.825598 BFGS: 207 16:02:37 -1025.153739 64.265074 BFGS: 208 16:02:38 -1028.513456 63.780106 BFGS: 209 16:02:38 -1031.864339 63.673495 BFGS: 210 16:02:39 -1035.187198 63.139654 BFGS: 211 16:02:39 -1038.486029 62.722763 BFGS: 212 16:02:40 -1041.871585 61.895760 BFGS: 213 16:02:40 -1045.243422 61.219321 BFGS: 214 16:02:41 -1048.787962 59.939900 BFGS: 215 16:02:41 -1052.300304 58.871634 BFGS: 216 16:02:41 -1055.938081 57.133905 BFGS: 217 16:02:42 -1059.492810 55.569298 BFGS: 218 16:02:43 -1062.985867 53.672996 BFGS: 219 16:02:43 -1066.396124 51.884508 BFGS: 220 16:02:43 -1069.673667 50.012985 BFGS: 221 16:02:44 -1072.897898 48.319681 BFGS: 222 16:02:44 -1076.034122 46.467778 BFGS: 223 16:02:45 -1079.151494 44.880680 BFGS: 224 16:02:45 -1082.243400 43.016158 BFGS: 225 16:02:46 -1085.355601 41.400036 BFGS: 226 16:02:46 -1088.492056 39.512998 BFGS: 227 16:02:46 -1091.689119 41.113018 BFGS: 228 16:02:47 -1094.934701 43.716351 BFGS: 229 16:02:47 -1098.277006 45.340759 BFGS: 230 16:02:48 -1101.677450 47.964858 BFGS: 231 16:02:48 -1105.175814 48.907271 BFGS: 232 16:02:48 -1108.623538 51.282294 BFGS: 233 16:02:49 -1112.042062 50.457757 BFGS: 234 16:02:49 -1115.234879 51.784213 BFGS: 235 16:02:50 -1118.358750 49.802965 BFGS: 236 16:02:50 -1121.316745 49.583233 BFGS: 237 16:02:51 -1124.256441 47.730930 BFGS: 238 16:02:51 -1127.123479 46.519555 BFGS: 239 16:02:52 -1129.981291 45.105005 BFGS: 240 16:02:52 -1132.808574 43.412366 BFGS: 241 16:02:53 -1135.615054 42.393899 BFGS: 242 16:02:54 -1138.412137 40.598244 BFGS: 243 16:02:54 -1141.180773 39.501877 BFGS: 244 16:02:55 -1143.947251 38.009921 BFGS: 245 16:02:55 -1146.686903 38.392530 BFGS: 246 16:02:56 -1149.425828 38.763710 BFGS: 247 16:02:57 -1152.130282 39.085816 BFGS: 248 16:02:57 -1154.829088 39.342809 BFGS: 249 16:02:57 -1157.468016 39.460931 BFGS: 250 16:02:58 -1160.078888 39.414073 BFGS: 251 16:02:58 -1162.590459 39.105131 BFGS: 252 16:02:59 -1165.047765 38.551589 BFGS: 253 16:02:59 -1167.391393 37.735669 BFGS: 254 16:03:00 -1169.675807 36.792873 BFGS: 255 16:03:01 -1171.882944 35.800872 BFGS: 256 16:03:02 -1174.050471 34.878751 BFGS: 257 16:03:03 -1176.185588 34.018570 BFGS: 258 16:03:04 -1178.296504 33.236998 BFGS: 259 16:03:04 -1180.404033 32.482375 BFGS: 260 16:03:05 -1182.507366 31.741920 BFGS: 261 16:03:06 -1184.636843 30.980059 BFGS: 262 16:03:06 -1186.792630 30.204578 BFGS: 263 16:03:07 -1189.002096 29.393350 BFGS: 264 16:03:08 -1191.257463 28.539460 BFGS: 265 16:03:08 -1193.556478 27.650091 BFGS: 266 16:03:09 -1195.862098 26.718986 BFGS: 267 16:03:09 -1198.140001 26.726534 BFGS: 268 16:03:10 -1200.370173 26.783211 BFGS: 269 16:03:10 -1202.523211 26.684092 BFGS: 270 16:03:11 -1204.610420 26.621923 BFGS: 271 16:03:11 -1206.614254 26.413113 BFGS: 272 16:03:11 -1208.546631 26.238439 BFGS: 273 16:03:12 -1210.406123 25.927474 BFGS: 274 16:03:13 -1212.209153 25.641910 BFGS: 275 16:03:13 -1213.958177 25.180723 BFGS: 276 16:03:14 -1215.672444 24.787463 BFGS: 277 16:03:14 -1217.350789 24.109963 BFGS: 278 16:03:15 -1219.010361 23.562478 BFGS: 279 16:03:15 -1220.648865 22.676867 BFGS: 280 16:03:15 -1222.280192 21.834798 BFGS: 281 16:03:16 -1223.908294 20.752080 BFGS: 282 16:03:16 -1225.539534 19.631958 BFGS: 283 16:03:16 -1227.184112 18.358801 BFGS: 284 16:03:16 -1228.840553 17.538806 BFGS: 285 16:03:17 -1230.519965 18.200343 BFGS: 286 16:03:17 -1232.151487 19.153113 BFGS: 287 16:03:17 -1233.777202 20.251637 BFGS: 288 16:03:17 -1235.413983 21.671445 BFGS: 289 16:03:17 -1237.044814 23.262829 BFGS: 290 16:03:17 -1238.594117 25.076495 BFGS: 291 16:03:18 -1240.063844 26.857146 BFGS: 292 16:03:18 -1241.450154 28.676393 BFGS: 293 16:03:18 -1242.772447 30.192966 BFGS: 294 16:03:18 -1244.027369 31.639412 BFGS: 295 16:03:19 -1245.236963 32.552976 BFGS: 296 16:03:19 -1246.403579 33.432252 BFGS: 297 16:03:20 -1247.550583 33.723689 BFGS: 298 16:03:20 -1248.681324 34.046491 BFGS: 299 16:03:20 -1249.802473 33.873709 BFGS: 300 16:03:21 -1250.893302 33.761542 BFGS: 301 16:03:21 -1251.962917 33.295044 BFGS: 302 16:03:22 -1253.014366 32.910971 BFGS: 303 16:03:22 -1254.042048 32.282126 BFGS: 304 16:03:23 -1255.052656 31.743533 BFGS: 305 16:03:23 -1256.034349 31.035188 BFGS: 306 16:03:23 -1256.996570 30.417709 BFGS: 307 16:03:24 -1257.921764 29.697860 BFGS: 308 16:03:24 -1258.818653 29.031377 BFGS: 309 16:03:24 -1259.674414 28.347904 BFGS: 310 16:03:25 -1260.488006 27.674409 BFGS: 311 16:03:25 -1261.252395 27.379613 BFGS: 312 16:03:25 -1261.959822 27.377795 BFGS: 313 16:03:26 -1262.617011 27.401262 BFGS: 314 16:03:26 -1263.238853 27.384444 BFGS: 315 16:03:27 -1263.850940 27.370302 BFGS: 316 16:03:27 -1264.453520 27.318691 BFGS: 317 16:03:28 -1265.049167 27.281775 BFGS: 318 16:03:28 -1265.637405 27.210256 BFGS: 319 16:03:29 -1266.220315 27.152734 BFGS: 320 16:03:29 -1266.791995 27.069518 BFGS: 321 16:03:30 -1267.373751 26.985659 BFGS: 322 16:03:30 -1267.945335 26.890709 BFGS: 323 16:03:30 -1268.526503 26.781396 BFGS: 324 16:03:30 -1269.093266 26.676410 BFGS: 325 16:03:31 -1269.739293 26.506213 BFGS: 326 16:03:31 -1270.374883 26.370225 BFGS: 327 16:03:32 -1270.994954 26.224697 BFGS: 328 16:03:32 -1271.562248 26.082945 BFGS: 329 16:03:32 -1272.400598 25.894644 BFGS: 330 16:03:33 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-2334.869906 28.696903 BFGS: 996 16:07:00 -2336.502078 26.664138 BFGS: 997 16:07:00 -2338.234170 26.669370 BFGS: 998 16:07:00 -2340.782559 25.489201 BFGS: 999 16:07:01 -2343.049544 24.412496 BFGS: 1000 16:07:01 -2345.421712 23.663302 BFGS: 1001 16:07:02 -2347.243369 26.598160 BFGS: 1002 16:07:02 -2348.850525 28.719579 BFGS: 1003 16:07:02 -2350.312070 32.218825 BFGS: 1004 16:07:03 -2351.428622 29.268297 BFGS: 1005 16:07:03 -2352.997087 29.887392 BFGS: 1006 16:07:04 -2354.462201 29.610653 BFGS: 1007 16:07:04 -2356.036413 31.199946 BFGS: 1008 16:07:04 -2357.615456 32.353588 BFGS: 1009 16:07:05 -2359.243812 33.839091 BFGS: 1010 16:07:05 -2360.911427 34.565064 BFGS: 1011 16:07:05 -2362.645363 34.843683 BFGS: 1012 16:07:06 -2364.471430 33.890056 BFGS: 1013 16:07:06 -2366.427231 32.807636 BFGS: 1014 16:07:06 -2368.522210 35.240602 BFGS: 1015 16:07:07 -2370.856446 36.153094 BFGS: 1016 16:07:07 -2373.328820 37.462883 BFGS: 1017 16:07:08 -2376.534130 36.443702 BFGS: 1018 16:07:08 -2379.668603 38.508074 BFGS: 1019 16:07:08 -2383.741840 42.913875 BFGS: 1020 16:07:09 -2386.986031 44.461264 BFGS: 1021 16:07:09 -2391.111761 46.842540 BFGS: 1022 16:07:10 -2394.713222 47.667669 BFGS: 1023 16:07:10 -2398.648325 48.934347 BFGS: 1024 16:07:11 -2402.667211 49.051050 BFGS: 1025 16:07:11 -2406.645631 49.506652 BFGS: 1026 16:07:12 -2410.850830 49.048735 BFGS: 1027 16:07:13 -2415.219350 48.490028 BFGS: 1028 16:07:13 -2419.399265 47.329865 BFGS: 1029 16:07:14 -2424.119367 45.412864 BFGS: 1030 16:07:15 -2427.992661 44.173808 BFGS: 1031 16:07:15 -2432.843538 40.365700 BFGS: 1032 16:07:16 -2436.530254 39.041484 BFGS: 1033 16:07:16 -2440.783524 35.380421 BFGS: 1034 16:07:17 -2444.662861 32.714216 BFGS: 1035 16:07:18 -2448.765263 29.309530 BFGS: 1036 16:07:19 -2452.822520 25.883344 BFGS: 1037 16:07:19 -2457.272827 24.148255 BFGS: 1038 16:07:20 -2461.852013 22.756626 BFGS: 1039 16:07:20 -2466.514073 21.696384 BFGS: 1040 16:07:21 -2471.020630 24.659741 BFGS: 1041 16:07:21 -2474.642964 30.018001 BFGS: 1042 16:07:22 -2476.724453 36.849187 BFGS: 1043 16:07:22 -2479.294531 28.599031 BFGS: 1044 16:07:23 -2481.446743 26.257460 BFGS: 1045 16:07:23 -2483.527738 23.166942 BFGS: 1046 16:07:24 -2486.246792 22.164288 BFGS: 1047 16:07:24 -2488.238681 24.470676 BFGS: 1048 16:07:25 -2489.671744 27.593401 BFGS: 1049 16:07:25 -2490.692944 27.707115 BFGS: 1050 16:07:26 -2491.946322 26.769383 BFGS: 1051 16:07:26 -2493.757336 24.548579 BFGS: 1052 16:07:27 -2495.367434 22.528358 BFGS: 1053 16:07:27 -2497.158579 21.679044 BFGS: 1054 16:07:27 -2498.876021 19.238454 BFGS: 1055 16:07:28 -2500.401213 21.818988 BFGS: 1056 16:07:28 -2501.802824 23.191364 BFGS: 1057 16:07:29 -2503.667059 24.549313 BFGS: 1058 16:07:29 -2505.102726 24.922398 BFGS: 1059 16:07:30 -2506.275986 24.842762 BFGS: 1060 16:07:30 -2507.338604 22.754568 BFGS: 1061 16:07:30 -2508.594304 21.197327 BFGS: 1062 16:07:31 -2509.986419 20.227502 BFGS: 1063 16:07:31 -2510.871565 21.371132 BFGS: 1064 16:07:31 -2511.709120 20.235351 BFGS: 1065 16:07:32 -2512.463707 20.278559 BFGS: 1066 16:07:32 -2513.039407 20.469695 BFGS: 1067 16:07:32 -2513.580949 19.815608 BFGS: 1068 16:07:33 -2514.199714 20.039603 BFGS: 1069 16:07:33 -2514.855650 20.198782 BFGS: 1070 16:07:33 -2515.532727 20.128769 BFGS: 1071 16:07:34 -2516.245371 20.015611 BFGS: 1072 16:07:34 -2517.086930 19.021792 BFGS: 1073 16:07:34 -2518.208282 17.967092 BFGS: 1074 16:07:35 -2519.667108 16.641144 BFGS: 1075 16:07:35 -2521.618785 27.586591 BFGS: 1076 16:07:36 -2523.935617 29.395223 BFGS: 1077 16:07:36 -2526.725206 26.873276 BFGS: 1078 16:07:36 -2529.621514 22.738962 BFGS: 1079 16:07:37 -2531.787575 19.277978 BFGS: 1080 16:07:37 -2533.546786 18.325811 BFGS: 1081 16:07:37 -2534.623602 14.750561 BFGS: 1082 16:07:38 -2535.440216 12.363763 BFGS: 1083 16:07:38 -2535.943398 12.242695 BFGS: 1084 16:07:39 -2536.450020 12.090705 BFGS: 1085 16:07:39 -2537.131942 12.750149 BFGS: 1086 16:07:39 -2537.607959 13.740464 BFGS: 1087 16:07:40 -2538.291039 16.009685 BFGS: 1088 16:07:40 -2538.963243 17.238239 BFGS: 1089 16:07:40 -2539.646757 16.738524 BFGS: 1090 16:07:41 -2540.207544 15.793461 BFGS: 1091 16:07:41 -2540.838121 14.485769 BFGS: 1092 16:07:42 -2541.428079 14.401403 BFGS: 1093 16:07:42 -2541.844251 14.925035 BFGS: 1094 16:07:43 -2542.228591 16.109204 BFGS: 1095 16:07:43 -2542.751488 17.970074 BFGS: 1096 16:07:44 -2543.444487 18.660296 BFGS: 1097 16:07:44 -2544.320442 17.939858 BFGS: 1098 16:07:44 -2545.206123 13.263414 BFGS: 1099 16:07:45 -2546.109649 11.665537 BFGS: 1100 16:07:45 -2546.835093 12.423768 BFGS: 1101 16:07:46 -2547.727353 13.822826 BFGS: 1102 16:07:46 -2548.740055 11.073520 BFGS: 1103 16:07:46 -2549.215070 8.061138 BFGS: 1104 16:07:47 -2549.388366 5.425130 BFGS: 1105 16:07:47 -2549.465154 4.965839 BFGS: 1106 16:07:47 -2549.507647 4.969817 BFGS: 1107 16:07:48 -2549.556266 4.645239 BFGS: 1108 16:07:48 -2549.593283 4.627300 BFGS: 1109 16:07:48 -2549.635888 4.575431 BFGS: 1110 16:07:49 -2549.671325 4.404108 BFGS: 1111 16:07:49 -2549.705894 4.298506 BFGS: 1112 16:07:50 -2549.743879 4.235020 BFGS: 1113 16:07:50 -2549.795994 4.074607 BFGS: 1114 16:07:50 -2549.862523 4.502104 BFGS: 1115 16:07:51 -2549.930189 5.277119 BFGS: 1116 16:07:51 -2549.979289 4.520829 BFGS: 1117 16:07:51 -2550.004282 4.507002 BFGS: 1118 16:07:52 -2550.015463 4.464643 BFGS: 1119 16:07:52 -2550.022914 4.422745 BFGS: 1120 16:07:53 -2550.030195 4.393411 BFGS: 1121 16:07:53 -2550.039868 4.372850 BFGS: 1122 16:07:53 -2550.056809 4.334207 BFGS: 1123 16:07:54 -2550.081681 4.379064 BFGS: 1124 16:07:54 -2550.112779 4.668089 BFGS: 1125 16:07:54 -2550.144276 4.937527 BFGS: 1126 16:07:54 -2550.184244 5.091388 BFGS: 1127 16:07:55 -2550.254215 6.166735 BFGS: 1128 16:07:55 -2550.389390 7.964742 BFGS: 1129 16:07:56 -2550.647048 9.299171 BFGS: 1130 16:07:56 -2551.061772 9.241848 BFGS: 1131 16:07:56 -2551.549926 6.065077 BFGS: 1132 16:07:56 -2551.908871 4.572937 BFGS: 1133 16:07:57 -2552.042773 4.137217 BFGS: 1134 16:07:57 -2552.076743 3.712670 BFGS: 1135 16:07:58 -2552.084617 3.392640 BFGS: 1136 16:07:58 -2552.087714 3.347766 BFGS: 1137 16:07:59 -2552.089664 3.332965 BFGS: 1138 16:07:59 -2552.090931 3.330497 BFGS: 1139 16:07:59 -2552.092480 3.334173 BFGS: 1140 16:08:00 -2552.094130 3.307672 BFGS: 1141 16:08:00 -2552.098885 3.241695 BFGS: 1142 16:08:01 -2552.108609 3.093084 BFGS: 1143 16:08:01 -2552.134124 2.780505 BFGS: 1144 16:08:02 -2552.188294 2.183759 BFGS: 1145 16:08:02 -2552.282305 2.345163 BFGS: 1146 16:08:02 -2552.378687 1.913952 BFGS: 1147 16:08:03 -2552.426200 1.140080 BFGS: 1148 16:08:03 -2552.437063 0.940532 BFGS: 1149 16:08:03 -2552.439335 0.930439 BFGS: 1150 16:08:04 -2552.440592 0.989086 BFGS: 1151 16:08:04 -2552.440978 0.977562 BFGS: 1152 16:08:04 -2552.447163 0.983309 BFGS: 1153 16:08:04 -2552.456932 1.122275 BFGS: 1154 16:08:05 -2552.480424 1.869351 BFGS: 1155 16:08:05 -2552.519303 2.266952 BFGS: 1156 16:08:05 -2552.562653 2.160252 BFGS: 1157 16:08:06 -2552.600153 1.316694 BFGS: 1158 16:08:06 -2552.610077 1.386084 BFGS: 1159 16:08:07 -2552.612235 1.408538 BFGS: 1160 16:08:07 -2552.612873 1.424366 BFGS: 1161 16:08:07 -2552.613358 1.459563 BFGS: 1162 16:08:08 -2552.613512 1.470120 BFGS: 1163 16:08:08 -2552.613676 1.491722 BFGS: 1164 16:08:08 -2552.613742 1.494688 BFGS: 1165 16:08:09 -2552.614165 1.507019 BFGS: 1166 16:08:09 -2552.614974 1.524900 BFGS: 1167 16:08:09 -2552.616922 1.545882 BFGS: 1168 16:08:10 -2552.622519 1.590848 BFGS: 1169 16:08:10 -2552.633326 1.653796 BFGS: 1170 16:08:10 -2552.645353 1.749089 BFGS: 1171 16:08:11 -2552.658442 1.860000 BFGS: 1172 16:08:11 -2552.671425 1.901020 BFGS: 1173 16:08:12 -2552.682581 1.884244 BFGS: 1174 16:08:12 -2552.689368 1.953435 BFGS: 1175 16:08:13 -2552.690404 1.973251 BFGS: 1176 16:08:13 -2552.690887 1.969230 BFGS: 1177 16:08:14 -2552.691149 1.959399 BFGS: 1178 16:08:15 -2552.691223 1.951588 BFGS: 1179 16:08:15 -2552.691395 1.931079 BFGS: 1180 16:08:16 -2552.691553 1.916747 BFGS: 1181 16:08:17 -2552.692212 1.880083 BFGS: 1182 16:08:17 -2552.693654 1.828230 BFGS: 1183 16:08:17 -2552.697631 1.996957 BFGS: 1184 16:08:17 -2552.707678 2.366557 BFGS: 1185 16:08:18 -2552.734063 3.022138 BFGS: 1186 16:08:18 -2552.754756 3.307173 BFGS: 1187 16:08:18 -2552.775365 3.489178 BFGS: 1188 16:08:19 -2552.796197 3.626404 BFGS: 1189 16:08:19 -2552.817463 3.732671 BFGS: 1190 16:08:19 -2552.838682 3.830280 BFGS: 1191 16:08:20 -2552.860136 3.914642 BFGS: 1192 16:08:21 -2552.881836 3.989282 BFGS: 1193 16:08:21 -2552.903663 4.060611 BFGS: 1194 16:08:21 -2552.925688 4.129082 BFGS: 1195 16:08:22 -2552.947810 4.190354 BFGS: 1196 16:08:22 -2552.969986 4.247506 BFGS: 1197 16:08:23 -2552.992271 4.301189 BFGS: 1198 16:08:23 -2553.014531 4.354091 BFGS: 1199 16:08:23 -2553.036978 4.403994 BFGS: 1200 16:08:24 -2553.059981 4.449612 BFGS: 1201 16:08:25 -2553.082768 4.492740 BFGS: 1202 16:08:25 -2553.105453 4.536795 BFGS: 1203 16:08:25 -2553.128102 4.579304 BFGS: 1204 16:08:26 -2553.150744 4.621059 BFGS: 1205 16:08:26 -2553.173401 4.661856 BFGS: 1206 16:08:27 -2553.196168 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6.287872 BFGS: 1397 16:09:41 -2558.880645 6.239423 BFGS: 1398 16:09:41 -2558.904821 6.200448 BFGS: 1399 16:09:41 -2558.928451 6.159441 BFGS: 1400 16:09:42 -2558.951707 6.122395 BFGS: 1401 16:09:42 -2558.974639 6.085737 BFGS: 1402 16:09:42 -2558.997167 6.053491 BFGS: 1403 16:09:43 -2559.019421 6.022071 BFGS: 1404 16:09:43 -2559.041313 5.996372 BFGS: 1405 16:09:44 -2559.062939 5.967318 BFGS: 1406 16:09:44 -2559.084369 5.941059 BFGS: 1407 16:09:44 -2559.105596 5.915319 BFGS: 1408 16:09:45 -2559.126623 5.891150 BFGS: 1409 16:09:45 -2559.147451 5.867934 BFGS: 1410 16:09:45 -2559.168087 5.845785 BFGS: 1411 16:09:46 -2559.188540 5.824495 BFGS: 1412 16:09:46 -2559.208834 5.838833 BFGS: 1413 16:09:46 -2559.228879 5.882242 BFGS: 1414 16:09:47 -2559.248762 5.920718 BFGS: 1415 16:09:47 -2559.268529 5.960986 BFGS: 1416 16:09:48 -2559.288183 6.001336 BFGS: 1417 16:09:48 -2559.307723 6.042734 BFGS: 1418 16:09:48 -2559.327152 6.084557 BFGS: 1419 16:09:49 -2559.346473 6.127074 BFGS: 1420 16:09:49 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-2629.905280 22.938443 BFGS: 1723 16:11:50 -2631.524280 25.797775 BFGS: 1724 16:11:50 -2633.114614 29.426412 BFGS: 1725 16:11:50 -2634.564383 33.021900 BFGS: 1726 16:11:51 -2636.181892 37.106055 BFGS: 1727 16:11:51 -2637.510009 40.097299 BFGS: 1728 16:11:52 -2639.051382 43.829657 BFGS: 1729 16:11:52 -2640.322804 46.360020 BFGS: 1730 16:11:52 -2641.699957 49.229656 BFGS: 1731 16:11:53 -2642.980411 51.489932 BFGS: 1732 16:11:53 -2644.296136 53.895939 BFGS: 1733 16:11:54 -2645.591394 56.008753 BFGS: 1734 16:11:54 -2646.904383 58.165571 BFGS: 1735 16:11:55 -2648.162895 60.801775 BFGS: 1736 16:11:55 -2649.920466 60.402871 BFGS: 1737 16:11:56 -2651.718542 60.731004 BFGS: 1738 16:11:56 -2653.526372 61.052785 BFGS: 1739 16:11:57 -2655.266533 60.524708 BFGS: 1740 16:11:58 -2656.965423 59.797159 BFGS: 1741 16:11:58 -2658.821442 59.846616 BFGS: 1742 16:11:59 -2660.715427 59.927549 BFGS: 1743 16:11:59 -2662.572378 60.084929 BFGS: 1744 16:12:00 -2664.409575 60.481713 BFGS: 1745 16:12:01 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-2821.379019 26.147796 BFGS: 1861 16:12:53 -2822.386589 25.484621 BFGS: 1862 16:12:53 -2823.371523 25.573070 BFGS: 1863 16:12:54 -2824.360765 26.224624 BFGS: 1864 16:12:55 -2825.329524 26.912542 BFGS: 1865 16:12:55 -2826.307669 27.536930 BFGS: 1866 16:12:56 -2827.271809 28.167006 BFGS: 1867 16:12:56 -2828.245031 28.750110 BFGS: 1868 16:12:57 -2829.208975 29.319506 BFGS: 1869 16:12:57 -2830.183522 29.855027 BFGS: 1870 16:12:58 -2831.152365 30.361802 BFGS: 1871 16:12:58 -2832.131743 30.846720 BFGS: 1872 16:12:58 -2833.106364 31.289745 BFGS: 1873 16:12:59 -2834.090798 31.712887 BFGS: 1874 16:12:59 -2835.067014 32.085664 BFGS: 1875 16:13:00 -2836.051634 32.451988 BFGS: 1876 16:13:00 -2837.026869 32.764097 BFGS: 1877 16:13:01 -2838.012177 33.052596 BFGS: 1878 16:13:01 -2838.982026 33.275133 BFGS: 1879 16:13:01 -2839.969573 33.471998 BFGS: 1880 16:13:02 -2840.939448 33.584677 BFGS: 1881 16:13:02 -2841.934538 33.656357 BFGS: 1882 16:13:03 -2842.907803 33.650859 BFGS: 1883 16:13:03 -2843.873886 33.594737 BFGS: 1884 16:13:04 -2844.819101 33.486713 BFGS: 1885 16:13:04 -2845.748906 33.324255 BFGS: 1886 16:13:05 -2846.656981 33.143442 BFGS: 1887 16:13:05 -2847.546114 32.915841 BFGS: 1888 16:13:05 -2848.408448 32.686695 BFGS: 1889 16:13:06 -2849.245121 32.423761 BFGS: 1890 16:13:06 -2850.047417 32.183342 BFGS: 1891 16:13:07 -2850.818176 31.920159 BFGS: 1892 16:13:07 -2851.550868 31.702121 BFGS: 1893 16:13:07 -2852.253608 31.461144 BFGS: 1894 16:13:08 -2852.922890 31.286566 BFGS: 1895 16:13:08 -2853.572055 31.086987 BFGS: 1896 16:13:09 -2854.196463 30.948826 BFGS: 1897 16:13:09 -2854.812819 30.782238 BFGS: 1898 16:13:10 -2855.410750 30.666295 BFGS: 1899 16:13:10 -2856.008718 30.523995 BFGS: 1900 16:13:10 -2856.591081 30.413856 BFGS: 1901 16:13:11 -2857.176575 30.299551 BFGS: 1902 16:13:11 -2857.748244 30.167833 BFGS: 1903 16:13:12 -2858.323401 30.066522 BFGS: 1904 16:13:12 -2858.886906 29.915349 BFGS: 1905 16:13:13 -2859.452319 29.813811 BFGS: 1906 16:13:13 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-3146.981639 14.243967 BFGS: 2579 16:19:29 -3146.981845 14.202054 BFGS: 2580 16:19:30 -3146.982006 14.139125 BFGS: 2581 16:19:30 -3146.982099 14.103148 BFGS: 2582 16:19:31 -3146.982234 14.024569 BFGS: 2583 16:19:31 -3146.982283 14.024325 BFGS: 2584 16:19:32 -3146.982361 14.030769 BFGS: 2585 16:19:32 -3146.982382 14.040119 BFGS: 2586 16:19:33 -3146.982404 14.040214 BFGS: 2587 16:19:33 -3146.982413 14.038445 BFGS: 2588 16:19:34 -3146.982423 14.022611 BFGS: 2589 16:19:34 -3146.982428 14.016436 BFGS: 2590 16:19:35 -3146.982432 14.007923 BFGS: 2591 16:19:36 -3146.982434 14.008298 BFGS: 2592 16:19:36 -3146.982436 14.013148 BFGS: 2593 16:19:37 -3146.982437 14.019934 BFGS: 2594 16:19:37 -3146.982438 14.029255 BFGS: 2595 16:19:38 -3146.982439 14.034592 BFGS: 2596 16:19:39 -3146.982440 14.037854 BFGS: 2597 16:19:39 -3146.982440 14.038136 BFGS: 2598 16:19:40 -3146.982440 14.036575 BFGS: 2599 16:19:41 -3146.982440 14.034548 BFGS: 2600 16:19:41 -3146.982440 14.032606 BFGS: 2601 16:19:42 -3146.982440 14.031683 BFGS: 2602 16:19:42 -3146.982440 14.031196 BFGS: 2603 16:19:43 -3146.982440 14.031252 BFGS: 2604 16:19:43 -3146.982441 14.031783 BFGS: 2605 16:19:44 -3146.982441 14.031887 BFGS: 2606 16:19:44 -3146.982441 14.032423 BFGS: 2607 16:19:44 -3146.982441 14.032830 BFGS: 2608 16:19:45 -3146.982441 14.033501 BFGS: 2609 16:19:46 -3146.982441 14.034346 BFGS: 2610 16:19:47 -3146.982442 14.035474 BFGS: 2611 16:19:47 -3146.982444 14.036890 BFGS: 2612 16:19:48 -3146.982450 14.038495 BFGS: 2613 16:19:48 -3146.982464 14.040034 BFGS: 2614 16:19:49 -3146.982500 14.040702 BFGS: 2615 16:19:50 -3146.982594 14.038924 BFGS: 2616 16:19:50 -3146.982836 14.031278 BFGS: 2617 16:19:51 -3146.983457 14.011333 BFGS: 2618 16:19:52 -3146.985055 13.966673 BFGS: 2619 16:19:53 -3146.989169 13.874341 BFGS: 2620 16:19:53 -3146.999771 13.691433 BFGS: 2621 16:19:54 -3147.027083 13.327804 BFGS: 2622 16:19:54 -3147.096281 12.667653 BFGS: 2623 16:19:55 -3147.275335 12.304357 BFGS: 2624 16:19:55 -3147.720584 12.479598 BFGS: 2625 16:19:56 -3148.775475 12.453032 BFGS: 2626 16:19:56 -3150.689136 11.365273 BFGS: 2627 16:19:57 -3152.761017 9.958196 BFGS: 2628 16:19:57 -3154.750956 9.885001 BFGS: 2629 16:19:58 -3155.302837 9.123612 BFGS: 2630 16:19:58 -3155.406711 7.544432 BFGS: 2631 16:19:59 -3155.474021 7.414933 BFGS: 2632 16:20:00 -3155.507603 7.579241 BFGS: 2633 16:20:00 -3155.546289 7.808173 BFGS: 2634 16:20:01 -3155.555387 7.806348 BFGS: 2635 16:20:01 -3155.561037 7.922604 BFGS: 2636 16:20:02 -3155.563765 7.981609 BFGS: 2637 16:20:02 -3155.565104 7.984669 BFGS: 2638 16:20:03 -3155.565743 7.977042 BFGS: 2639 16:20:03 -3155.565857 7.967117 BFGS: 2640 16:20:04 -3155.565928 7.956697 BFGS: 2641 16:20:05 -3155.565955 7.950787 BFGS: 2642 16:20:05 -3155.565974 7.942936 BFGS: 2643 16:20:06 -3155.565980 7.942064 BFGS: 2644 16:20:06 -3155.566020 7.936682 BFGS: 2645 16:20:07 -3155.566090 7.932863 BFGS: 2646 16:20:07 -3155.566306 7.923458 BFGS: 2647 16:20:08 -3155.566819 7.911213 BFGS: 2648 16:20:09 -3155.568223 7.888925 BFGS: 2649 16:20:09 -3155.571789 7.855081 BFGS: 2650 16:20:10 -3155.581202 7.797654 BFGS: 2651 16:20:10 -3155.605406 7.703172 BFGS: 2652 16:20:11 -3155.667408 7.539614 BFGS: 2653 16:20:11 -3155.819084 7.251749 BFGS: 2654 16:20:12 -3156.153508 6.729179 BFGS: 2655 16:20:12 -3156.717167 5.792870 BFGS: 2656 16:20:13 -3157.272592 4.223588 BFGS: 2657 16:20:13 -3157.532545 2.179351 BFGS: 2658 16:20:13 -3157.578220 2.022784 BFGS: 2659 16:20:14 -3157.580691 1.942260 BFGS: 2660 16:20:14 -3157.581271 1.936924 BFGS: 2661 16:20:15 -3157.581633 1.925681 BFGS: 2662 16:20:16 -3157.581751 1.923813 BFGS: 2663 16:20:16 -3157.582343 1.976686 BFGS: 2664 16:20:17 -3157.583357 2.052021 BFGS: 2665 16:20:18 -3157.586282 2.191356 BFGS: 2666 16:20:19 -3157.593162 2.381607 BFGS: 2667 16:20:19 -3157.610310 2.640188 BFGS: 2668 16:20:20 -3157.646766 2.848793 BFGS: 2669 16:20:20 -3157.709542 2.734887 BFGS: 2670 16:20:21 -3157.772590 2.094877 BFGS: 2671 16:20:21 -3157.800212 1.452409 BFGS: 2672 16:20:21 -3157.804434 1.445525 BFGS: 2673 16:20:22 -3157.804659 1.423477 BFGS: 2674 16:20:22 -3157.804683 1.416763 BFGS: 2675 16:20:23 -3157.804716 1.407215 BFGS: 2676 16:20:23 -3157.804741 1.402746 BFGS: 2677 16:20:24 -3157.804828 1.393966 BFGS: 2678 16:20:24 -3157.805020 1.384300 BFGS: 2679 16:20:25 -3157.805527 1.370978 BFGS: 2680 16:20:26 -3157.806750 1.357729 BFGS: 2681 16:20:27 -3157.809539 1.352196 BFGS: 2682 16:20:27 -3157.814625 1.376375 BFGS: 2683 16:20:28 -3157.820605 1.445557 BFGS: 2684 16:20:28 -3157.823895 1.522827 BFGS: 2685 16:20:29 -3157.824549 1.551462 BFGS: 2686 16:20:29 -3157.824599 1.552059 BFGS: 2687 16:20:30 -3157.824609 1.550674 BFGS: 2688 16:20:30 -3157.824639 1.548045 BFGS: 2689 16:20:31 -3157.824708 1.543172 BFGS: 2690 16:20:32 -3157.824876 1.534851 BFGS: 2691 16:20:32 -3157.825315 1.519178 BFGS: 2692 16:20:33 -3157.826448 1.489080 BFGS: 2693 16:20:33 -3157.829351 1.428546 BFGS: 2694 16:20:34 -3157.836522 1.305516 BFGS: 2695 16:20:35 -3157.852749 1.288500 BFGS: 2696 16:20:35 -3157.882639 1.193918 BFGS: 2697 16:20:35 -3157.918647 0.817871 BFGS: 2698 16:20:36 -3157.938883 0.341962 BFGS: 2699 16:20:37 -3157.942653 0.068801 BFGS: 2700 16:20:38 -3157.942890 0.012099 BFGS: 2701 16:20:38 -3157.942897 0.004475 BFGS: 2702 16:20:39 -3157.942897 0.002349 BFGS: 2703 16:20:39 -3157.942897 0.000363 BFGS: 2704 16:20:40 -3157.942897 0.000134 BFGS: 2705 16:20:41 -3157.942897 0.000031 BFGS: 2706 16:20:41 -3157.942897 0.000004 BFGS: 2707 16:20:42 -3157.942897 0.000001 BFGS: 2708 16:20:42 -3157.942897 0.000000 BFGS: 2709 16:20:43 -3157.942897 0.000000 BFGS: 2710 16:20:43 -3157.942897 0.000000 BFGS: 2711 16:20:44 -3157.942897 0.000000 Minimization converged after 2711 steps. Maximum force component: 1.1534763792991204e-08 eV/Angstrom Maximum stress component: 4.0965915991311325e-10 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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[6.20639809e-01 7.72512607e-01 8.45734312e-01] [3.79360191e-01 2.27487393e-01 8.45734312e-01] [2.27487393e-01 6.20639809e-01 3.45734312e-01] [7.72512607e-01 3.79360191e-01 3.45734312e-01] [5.95123697e-01 2.94455990e-01 9.58931386e-01] [4.04876303e-01 7.05544010e-01 9.58931386e-01] [7.05544010e-01 5.95123697e-01 4.58931386e-01] [2.94455990e-01 4.04876303e-01 4.58931386e-01] [5.90914359e-01 4.74866594e-01 9.86316581e-01] [4.09085641e-01 5.25133406e-01 9.86316581e-01] [5.25133406e-01 5.90914359e-01 4.86316581e-01] [4.74866594e-01 4.09085641e-01 4.86316581e-01] [3.00908239e-01 3.88975637e-01 8.71221691e-02] [6.99091761e-01 6.11024363e-01 8.71221691e-02] [6.11024363e-01 3.00908239e-01 5.87122169e-01] [3.88975637e-01 6.99091761e-01 5.87122169e-01] [5.14596462e-01 4.08349288e-01 2.14669188e-01] [4.85403538e-01 5.91650712e-01 2.14669188e-01] [5.91650712e-01 5.14596462e-01 7.14669188e-01] [4.08349288e-01 4.85403538e-01 7.14669188e-01] [4.96309963e-01 8.92445287e-02 8.43007322e-01] [5.03690037e-01 9.10755471e-01 8.43007322e-01] [9.10755471e-01 4.96309963e-01 3.43007322e-01] [8.92445287e-02 5.03690037e-01 3.43007322e-01] [6.01502131e-01 2.16642586e-01 8.79895419e-01] [3.98497869e-01 7.83357414e-01 8.79895419e-01] [7.83357414e-01 6.01502131e-01 3.79895419e-01] [2.16642586e-01 3.98497869e-01 3.79895419e-01] [2.58036521e-01 8.17481851e-01 9.96928486e-01] [7.41963479e-01 1.82518149e-01 9.96928486e-01] [1.82518149e-01 2.58036521e-01 4.96928486e-01] [8.17481851e-01 7.41963479e-01 4.96928486e-01] [0.00000000e+00 0.00000000e+00 1.39390579e-03] [0.00000000e+00 0.00000000e+00 5.01393906e-01] [5.00000000e-01 5.00000000e-01 8.56511262e-01] [5.00000000e-01 5.00000000e-01 3.56511262e-01] [1.00000000e+00 5.00000000e-01 6.11559235e-02] [5.00000000e-01 1.02066371e-16 5.61155924e-01] [1.00000000e+00 5.00000000e-01 4.74031923e-01] [5.00000000e-01 1.01104903e-16 9.74031923e-01] [6.30325125e-01 1.57058022e-01 2.71241569e-01] [3.69674875e-01 8.42941978e-01 2.71241569e-01] [8.42941978e-01 6.30325125e-01 7.71241569e-01] [1.57058022e-01 3.69674875e-01 7.71241569e-01] [4.45536632e-01 7.86067644e-01 7.23811827e-01] [5.54463368e-01 2.13932356e-01 7.23811827e-01] [2.13932356e-01 4.45536632e-01 2.23811827e-01] [7.86067644e-01 5.54463368e-01 2.23811827e-01] [2.50882852e-01 2.96631193e-01 9.60152841e-01] [7.49117148e-01 7.03368807e-01 9.60152841e-01] [7.03368807e-01 2.50882852e-01 4.60152841e-01] [2.96631193e-01 7.49117148e-01 4.60152841e-01] [3.94678789e-01 6.72586400e-01 9.35699661e-02] [6.05321211e-01 3.27413600e-01 9.35699661e-02] [3.27413600e-01 3.94678789e-01 5.93569966e-01] [6.72586400e-01 6.05321211e-01 5.93569966e-01] [5.81242616e-02 8.17854251e-01 1.63694881e-01] [9.41875738e-01 1.82145749e-01 1.63694881e-01] [1.82145749e-01 5.81242616e-02 6.63694881e-01] [8.17854251e-01 9.41875738e-01 6.63694881e-01] [1.01000906e-01 6.87604194e-01 6.29413348e-01] [8.98999094e-01 3.12395806e-01 6.29413348e-01] [3.12395806e-01 1.01000906e-01 1.29413348e-01] [6.87604194e-01 8.98999094e-01 1.29413348e-01] [3.45768074e-01 1.35843495e-01 4.04542375e-01] [6.54231926e-01 8.64156505e-01 4.04542375e-01] [8.64156505e-01 3.45768074e-01 9.04542375e-01] [1.35843495e-01 6.54231926e-01 9.04542375e-01] [2.08373728e-01 9.96726151e-01 8.39398292e-01] [7.91626272e-01 3.27384872e-03 8.39398292e-01] [3.27384872e-03 2.08373728e-01 3.39398292e-01] [9.96726151e-01 7.91626272e-01 3.39398292e-01]] cellpar = Cell([[3.025110563808422, -1.1482920176100553, -5.18870421628347e-19], [1.14829201761018, 3.025110563808533, -4.814930883928274e-18], [1.2358862026173932e-21, -5.668146298850539e-18, 7.112935843239421]]) forces = [[ 9.09676643e-09 -1.12539004e-08 3.84946395e-09] [-9.09676643e-09 1.12539004e-08 3.84946395e-09] [ 1.12539004e-08 9.09676643e-09 3.84946395e-09] [-1.12539004e-08 -9.09676643e-09 3.84946395e-09] [ 7.80950194e-09 1.25027528e-09 -2.67693433e-09] [-7.80950194e-09 -1.25027528e-09 -2.67693433e-09] [-1.25027528e-09 7.80950194e-09 -2.67693433e-09] [ 1.25027528e-09 -7.80950194e-09 -2.67693433e-09] [ 3.95155606e-09 -7.58207175e-09 4.93998108e-09] [-3.95155606e-09 7.58207175e-09 4.93998108e-09] [ 7.58207175e-09 3.95155606e-09 4.93998108e-09] [-7.58207175e-09 -3.95155606e-09 4.93998108e-09] [ 3.79667687e-09 -4.20115657e-11 3.09668973e-09] [-3.79667687e-09 4.20115657e-11 3.09668973e-09] [ 4.20115657e-11 3.79667687e-09 3.09668973e-09] [-4.20115657e-11 -3.79667687e-09 3.09668973e-09] [ 2.33728837e-09 1.83784572e-09 -9.22244490e-11] [-2.33728837e-09 -1.83784572e-09 -9.22244490e-11] [-1.83784572e-09 2.33728837e-09 -9.22244490e-11] [ 1.83784572e-09 -2.33728837e-09 -9.22244490e-11] [ 6.68515063e-09 -8.88055489e-09 -5.24566503e-09] [-6.68515063e-09 8.88055489e-09 -5.24566503e-09] [ 8.88055489e-09 6.68515063e-09 -5.24566503e-09] [-8.88055489e-09 -6.68515063e-09 -5.24566503e-09] [-4.87145267e-11 -8.82173055e-10 -3.23909254e-09] [ 4.87145267e-11 8.82173055e-10 -3.23909254e-09] [ 8.82173055e-10 -4.87145267e-11 -3.23909254e-09] [-8.82173055e-10 4.87145267e-11 -3.23909254e-09] [ 4.63254578e-09 1.38397956e-11 6.07266745e-09] [-4.63254578e-09 -1.38397956e-11 6.07266745e-09] [-1.38397956e-11 4.63254578e-09 6.07266745e-09] [ 1.38397956e-11 -4.63254578e-09 6.07266745e-09] [ 1.39178160e-30 -6.38312955e-27 8.01016569e-09] [ 1.58852645e-29 -6.34494729e-27 8.01016569e-09] [ 2.00418726e-30 -9.19180633e-27 1.15347638e-08] [-2.29891539e-28 -9.80272254e-27 1.15347638e-08] [ 4.63814889e-28 1.11434415e-27 1.34886642e-10] [ 2.34368119e-32 -1.07488277e-28 1.34886642e-10] [ 1.25770378e-30 -5.76820828e-27 7.23850325e-09] [-3.83367076e-28 -6.32115056e-27 7.23850325e-09] [-4.13482940e-09 -4.04121126e-09 -1.17416046e-10] [ 4.13482940e-09 4.04121126e-09 -1.17416046e-10] [ 4.04121126e-09 -4.13482940e-09 -1.17416046e-10] [-4.04121126e-09 4.13482940e-09 -1.17416046e-10] [ 3.95570026e-09 -9.03286391e-09 -4.71781472e-09] [-3.95570026e-09 9.03286391e-09 -4.71781472e-09] [ 9.03286391e-09 3.95570026e-09 -4.71781472e-09] [-9.03286391e-09 -3.95570026e-09 -4.71781472e-09] [ 5.35252106e-10 1.82000957e-09 1.07930971e-09] [-5.35252106e-10 -1.82000957e-09 1.07930971e-09] [-1.82000957e-09 5.35252106e-10 1.07930971e-09] [ 1.82000957e-09 -5.35252106e-10 1.07930971e-09] [ 2.09125159e-09 -5.74237274e-09 -3.61594713e-09] [-2.09125159e-09 5.74237274e-09 -3.61594713e-09] [ 5.74237274e-09 2.09125159e-09 -3.61594713e-09] [-5.74237274e-09 -2.09125159e-09 -3.61594713e-09] [-4.48358691e-09 1.04340654e-08 -4.88423391e-09] [ 4.48358691e-09 -1.04340654e-08 -4.88423391e-09] [-1.04340654e-08 -4.48358691e-09 -4.88423391e-09] [ 1.04340654e-08 4.48358691e-09 -4.88423391e-09] [ 2.59948328e-09 1.71950971e-11 -2.19316693e-10] [-2.59948328e-09 -1.71950971e-11 -2.19316693e-10] [-1.71950971e-11 2.59948328e-09 -2.19316693e-10] [ 1.71950971e-11 -2.59948328e-09 -2.19316693e-10] [ 7.80485794e-09 -1.51071383e-09 -4.69034648e-09] [-7.80485794e-09 1.51071383e-09 -4.69034648e-09] [ 1.51071383e-09 7.80485794e-09 -4.69034648e-09] [-1.51071383e-09 -7.80485794e-09 -4.69034648e-09] [ 4.22203105e-10 5.44570787e-09 -2.99834982e-09] [-4.22203105e-10 -5.44570787e-09 -2.99834982e-09] [-5.44570787e-09 4.22203105e-10 -2.99834982e-09] [ 5.44570787e-09 -4.22203105e-10 -2.99834982e-09]] stress = [-2.62971110e-10 -2.62971110e-10 -4.09659160e-10 -5.41621317e-28 3.03306234e-31 1.26648520e-23] energy per atom = -43.86031801518015 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0