element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A3B8C2D_aP56_2_6i_16i_4i_2i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.7222', '0.65809179', '1.0541236', '99.7171', '85.9952', '89.8214', '0.1069195', '0.73192503', '0.41393733', '0.76188456', '0.56238621', '0.07029905', '0.25333506', '0.42507462', '0.44232644', '0.57056751', '0.60444602', '0.24269765', '0.082095833', '0.38767795', '0.27451023', '0.59373871', '0.27284151', '0.085255839', '0.72407457', '0.65786034', '0.99946693', '0.043861128', '0.24844844', '0.31494085', '0.5278805', '0.74111001', '0.2056524', '0.99492119', '0.47557967', '0.24677234', '0.48631765', '0.51445755', '0.28131734', '0.1515476', '0.33176017', '0.18605828', '0.63786479', '0.66443941', '0.32207044', '0.20234239', '0.34988399', '0.52189817', '0.32987303', '0.5383045', '0.48429462', '0.83698309', '0.44291278', '0.018650163', '0.30959018', '0.30123407', '0.37093954', '0.81612615', '0.66860742', '0.14503833', '0.10728773', '0.98498405', '0.5625417', '0.60647983', '0.026243448', '0.92956209', '0.21549068', '0.77973762', '0.58247118', '0.72381856', '0.2278977', '0.91237645', '0.65773499', '0.15889137', '0.97252885', '0.16568538', '0.85272541', '0.51867675', '0.64918766', '0.46412619', '0.13701182', '0.15394048', '0.52766668', '0.37345697', '0.48975911', '0.20150599', '0.14267356', '0.015292122', '0.80988581', '0.35432217'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O', 'O'] representative atom coordinates = [[0.1069195 0.73192503 0.41393733] [0.76188456 0.56238621 0.07029905] [0.25333506 0.42507462 0.44232644] [0.57056751 0.60444602 0.24269765] [0.08209583 0.38767795 0.27451023] [0.59373871 0.27284151 0.08525584] [0.72407457 0.65786034 0.99946693] [0.04386113 0.24844844 0.31494085] [0.5278805 0.74111001 0.2056524 ] [0.99492119 0.47557967 0.24677234] [0.48631765 0.51445755 0.28131734] [0.1515476 0.33176017 0.18605828] [0.63786479 0.66443941 0.32207044] [0.20234239 0.34988399 0.52189817] [0.32987303 0.5383045 0.48429462] [0.83698309 0.44291278 0.01865016] [0.30959018 0.30123407 0.37093954] [0.81612615 0.66860742 0.14503833] [0.10728773 0.98498405 0.5625417 ] [0.60647983 0.02624345 0.92956209] [0.21549068 0.77973762 0.58247118] [0.72381856 0.2278977 0.91237645] [0.65773499 0.15889137 0.97252885] [0.16568538 0.85272541 0.51867675] [0.64918766 0.46412619 0.13701182] [0.15394048 0.52766668 0.37345697] [0.48975911 0.20150599 0.14267356] [0.01529212 0.80988581 0.35432217]] spacegroup = 2 cell = [[9.7222, 0, 0], [0.019943856583683, 6.3980689158983, 0], [0.71574871953192, -1.7320009137529, 10.075593241355]] ========================================= Step Time Energy fmax BFGS: 0 11:15:21 -317.142578 114.982455 BFGS: 1 11:15:23 -340.620421 40.273698 BFGS: 2 11:15:23 -350.559581 39.447888 BFGS: 3 11:15:23 -352.152535 30.217400 BFGS: 4 11:15:23 -352.825394 25.810916 BFGS: 5 11:15:23 -356.122027 8.855652 BFGS: 6 11:15:23 -355.702882 29.086889 BFGS: 7 11:15:24 -351.027931 61.086913 BFGS: 8 11:15:24 -351.131107 28.800217 BFGS: 9 11:15:24 -353.228016 29.853696 BFGS: 10 11:15:24 -356.985885 13.181506 BFGS: 11 11:15:24 -354.829847 21.577349 BFGS: 12 11:15:24 -359.163597 28.520863 BFGS: 13 11:15:24 -355.242612 56.758032 BFGS: 14 11:15:24 -355.304041 37.491468 BFGS: 15 11:15:24 -359.500301 19.592196 BFGS: 16 11:15:24 -361.258707 16.985065 BFGS: 17 11:15:24 -362.442260 15.097952 BFGS: 18 11:15:24 -364.470802 19.950506 BFGS: 19 11:15:24 -367.436078 11.885060 BFGS: 20 11:15:24 -370.354066 12.506910 BFGS: 21 11:15:24 -373.283826 16.811181 BFGS: 22 11:15:24 -376.152187 19.891736 BFGS: 23 11:15:24 -378.957252 19.793710 BFGS: 24 11:15:25 -380.801696 18.022421 BFGS: 25 11:15:25 -381.734382 23.505266 BFGS: 26 11:15:25 -383.390165 41.005744 BFGS: 27 11:15:26 -386.377970 29.254148 BFGS: 28 11:15:26 -390.461113 28.069191 BFGS: 29 11:15:26 -394.853900 26.199637 BFGS: 30 11:15:26 -399.204103 33.292460 BFGS: 31 11:15:26 -403.482491 39.886342 BFGS: 32 11:15:26 -407.664260 46.372419 BFGS: 33 11:15:26 -411.848730 52.121598 BFGS: 34 11:15:26 -416.032748 57.296670 BFGS: 35 11:15:26 -420.443341 55.540661 BFGS: 36 11:15:27 -427.130234 52.355719 BFGS: 37 11:15:27 -432.363908 52.350696 BFGS: 38 11:15:28 -437.342277 49.347990 BFGS: 39 11:15:28 -442.433211 46.194707 BFGS: 40 11:15:28 -447.380367 41.755222 BFGS: 41 11:15:28 -452.121876 38.072003 BFGS: 42 11:15:28 -456.590832 34.538206 BFGS: 43 11:15:31 -461.521069 32.161944 BFGS: 44 11:15:32 -466.384783 33.225633 BFGS: 45 11:15:34 -470.615715 36.282924 BFGS: 46 11:15:38 -475.103628 38.475530 BFGS: 47 11:15:43 -480.981027 39.252336 BFGS: 48 11:15:46 -486.740041 41.270045 BFGS: 49 11:15:52 -492.187394 41.615185 BFGS: 50 11:15:58 -497.590998 42.149527 BFGS: 51 11:16:03 -502.865926 45.530926 BFGS: 52 11:16:03 -508.073955 60.008691 BFGS: 53 11:16:04 -513.342170 75.342376 BFGS: 54 11:16:07 -518.722964 91.764557 BFGS: 55 11:16:09 -524.348765 95.690848 BFGS: 56 11:16:12 -529.178921 107.692047 BFGS: 57 11:16:15 -536.279328 96.394522 BFGS: 58 11:16:17 -542.161337 90.139864 BFGS: 59 11:16:19 -547.730710 84.956205 BFGS: 60 11:16:21 -552.586986 78.238339 BFGS: 61 11:16:23 -557.279027 85.956985 BFGS: 62 11:16:25 -563.662780 93.494306 BFGS: 63 11:16:27 -569.683830 120.097088 BFGS: 64 11:16:28 -576.470258 155.475116 BFGS: 65 11:16:30 -583.905708 158.460082 BFGS: 66 11:16:31 -591.376089 181.061455 BFGS: 67 11:16:33 -599.204131 161.149113 BFGS: 68 11:16:34 -607.023012 158.487182 BFGS: 69 11:16:36 -615.499392 141.994218 BFGS: 70 11:16:37 -627.175224 124.921358 BFGS: 71 11:16:40 -639.515941 89.851591 BFGS: 72 11:16:41 -650.078352 85.178114 BFGS: 73 11:16:43 -661.155152 88.321025 BFGS: 74 11:16:43 -671.700809 85.641309 BFGS: 75 11:16:44 -681.125597 86.427470 BFGS: 76 11:16:45 -689.519714 83.237321 BFGS: 77 11:16:47 -697.420160 79.503592 BFGS: 78 11:16:49 -704.714564 76.177414 BFGS: 79 11:16:50 -712.064650 70.382476 BFGS: 80 11:16:51 -719.989856 67.248830 BFGS: 81 11:16:52 -729.110270 57.268807 BFGS: 82 11:16:53 -737.473612 51.658282 BFGS: 83 11:16:54 -743.942451 48.300339 BFGS: 84 11:16:56 -750.253356 39.054425 BFGS: 85 11:16:57 -755.555802 39.524438 BFGS: 86 11:16:58 -760.266288 40.570404 BFGS: 87 11:17:00 -765.474538 41.442243 BFGS: 88 11:17:01 -770.836217 38.353775 BFGS: 89 11:17:02 -776.750115 37.003046 BFGS: 90 11:17:03 -782.373140 36.294703 BFGS: 91 11:17:05 -787.849349 37.131046 BFGS: 92 11:17:06 -793.114545 38.112912 BFGS: 93 11:17:08 -798.122020 39.593006 BFGS: 94 11:17:10 -802.943510 42.140226 BFGS: 95 11:17:13 -807.384481 40.047985 BFGS: 96 11:17:14 -812.715351 38.968171 BFGS: 97 11:17:17 -817.723276 43.407381 BFGS: 98 11:17:19 -822.734275 36.300732 BFGS: 99 11:17:20 -827.633482 35.784337 BFGS: 100 11:17:22 -832.426734 33.165158 BFGS: 101 11:17:23 -836.919653 30.123555 BFGS: 102 11:17:25 -841.161980 27.317125 BFGS: 103 11:17:25 -845.043903 28.531945 BFGS: 104 11:17:26 -848.902892 30.798322 BFGS: 105 11:17:27 -852.784390 36.955801 BFGS: 106 11:17:29 -856.806769 40.537934 BFGS: 107 11:17:30 -860.382103 56.613023 BFGS: 108 11:17:31 -864.461367 47.956499 BFGS: 109 11:17:32 -868.243949 53.564975 BFGS: 110 11:17:33 -871.882665 51.167612 BFGS: 111 11:17:34 -875.495483 47.684124 BFGS: 112 11:17:34 -879.036777 44.855773 BFGS: 113 11:17:35 -882.689919 39.944703 BFGS: 114 11:17:36 -886.191954 36.983706 BFGS: 115 11:17:37 -889.770584 33.867735 BFGS: 116 11:17:38 -893.366859 35.261664 BFGS: 117 11:17:39 -896.713812 36.983948 BFGS: 118 11:17:40 -902.505417 37.748977 BFGS: 119 11:17:41 -908.403460 38.040908 BFGS: 120 11:17:42 -914.158927 38.670395 BFGS: 121 11:17:42 -919.056496 38.953071 BFGS: 122 11:17:43 -924.080027 35.814421 BFGS: 123 11:17:44 -929.050082 33.457298 BFGS: 124 11:17:45 -934.133092 31.333367 BFGS: 125 11:17:46 -939.035465 31.391061 BFGS: 126 11:17:47 -943.800285 33.882728 BFGS: 127 11:17:48 -948.239809 35.537488 BFGS: 128 11:17:48 -952.260047 36.697777 BFGS: 129 11:17:49 -956.079334 37.986385 BFGS: 130 11:17:50 -959.816402 39.258747 BFGS: 131 11:17:51 -963.511395 40.107187 BFGS: 132 11:17:53 -967.209948 41.259766 BFGS: 133 11:17:56 -970.939956 42.315487 BFGS: 134 11:17:58 -974.662108 43.232633 BFGS: 135 11:18:00 -978.354297 44.187710 BFGS: 136 11:18:01 -982.064847 44.770630 BFGS: 137 11:18:02 -985.593500 45.491827 BFGS: 138 11:18:03 -988.891367 46.029803 BFGS: 139 11:18:05 -992.027748 46.294859 BFGS: 140 11:18:06 -995.111712 46.604337 BFGS: 141 11:18:07 -998.293268 46.518839 BFGS: 142 11:18:08 -1001.506127 46.578473 BFGS: 143 11:18:09 -1004.806905 46.273032 BFGS: 144 11:18:10 -1008.214548 46.003900 BFGS: 145 11:18:11 -1011.729952 45.458185 BFGS: 146 11:18:11 -1015.254913 44.382983 BFGS: 147 11:18:12 -1018.843075 43.005885 BFGS: 148 11:18:13 -1022.748767 42.844579 BFGS: 149 11:18:15 -1026.526509 41.484702 BFGS: 150 11:18:16 -1030.295379 42.356560 BFGS: 151 11:18:17 -1034.056189 43.981405 BFGS: 152 11:18:18 -1037.776713 45.399713 BFGS: 153 11:18:19 -1041.442288 46.282130 BFGS: 154 11:18:20 -1044.972011 46.963734 BFGS: 155 11:18:21 -1048.392773 47.561266 BFGS: 156 11:18:22 -1051.649838 46.855080 BFGS: 157 11:18:23 -1054.772351 47.709876 BFGS: 158 11:18:25 -1057.797855 47.940154 BFGS: 159 11:18:26 -1060.708269 48.581616 BFGS: 160 11:18:27 -1063.550246 48.965655 BFGS: 161 11:18:28 -1066.338863 49.171861 BFGS: 162 11:18:29 -1069.020885 49.558562 BFGS: 163 11:18:30 -1071.646979 49.843914 BFGS: 164 11:18:31 -1074.130669 50.542598 BFGS: 165 11:18:34 -1076.491050 50.699365 BFGS: 166 11:18:36 -1078.718557 51.091407 BFGS: 167 11:18:37 -1080.788394 51.493824 BFGS: 168 11:18:39 -1082.740151 51.478737 BFGS: 169 11:18:43 -1084.531094 51.857275 BFGS: 170 11:18:46 -1086.208113 52.090127 BFGS: 171 11:18:48 -1087.792982 52.384248 BFGS: 172 11:18:50 -1089.337912 52.514616 BFGS: 173 11:18:52 -1090.844417 52.632228 BFGS: 174 11:18:56 -1092.309205 52.767939 BFGS: 175 11:18:58 -1093.706978 52.863647 BFGS: 176 11:19:00 -1095.234168 52.962298 BFGS: 177 11:19:03 -1096.809076 53.080948 BFGS: 178 11:19:05 -1098.725436 53.103043 BFGS: 179 11:19:08 -1100.915398 52.852151 BFGS: 180 11:19:10 -1103.488143 52.706658 BFGS: 181 11:19:14 -1106.017273 52.568215 BFGS: 182 11:19:17 -1108.584531 52.472032 BFGS: 183 11:19:18 -1110.895643 52.173020 BFGS: 184 11:19:19 -1113.058195 52.033800 BFGS: 185 11:19:21 -1115.106916 51.165769 BFGS: 186 11:19:22 -1117.077983 51.012176 BFGS: 187 11:19:23 -1119.029327 49.969138 BFGS: 188 11:19:25 -1120.846275 49.474538 BFGS: 189 11:19:26 -1122.679894 48.660821 BFGS: 190 11:19:27 -1124.394616 47.722682 BFGS: 191 11:19:28 -1126.067427 47.017176 BFGS: 192 11:19:30 -1127.675583 46.085793 BFGS: 193 11:19:31 -1129.214147 45.390494 BFGS: 194 11:19:32 -1130.737579 44.657478 BFGS: 195 11:19:33 -1132.215139 44.005047 BFGS: 196 11:19:34 -1133.671349 43.334884 BFGS: 197 11:19:35 -1135.129733 42.897806 BFGS: 198 11:19:36 -1136.558170 42.252645 BFGS: 199 11:19:38 -1137.997891 41.850145 BFGS: 200 11:19:39 -1139.417767 41.324437 BFGS: 201 11:19:40 -1140.834536 40.834619 BFGS: 202 11:19:41 -1142.249926 40.386068 BFGS: 203 11:19:43 -1143.653174 39.871169 BFGS: 204 11:19:44 -1145.057709 39.412025 BFGS: 205 11:19:45 -1146.453288 38.875639 BFGS: 206 11:19:47 -1147.843192 38.393163 BFGS: 207 11:19:49 -1149.232512 37.797097 BFGS: 208 11:19:50 -1150.605145 37.293138 BFGS: 209 11:19:52 -1151.984550 36.633053 BFGS: 210 11:19:53 -1153.346337 36.046095 BFGS: 211 11:19:55 -1154.709458 35.364920 BFGS: 212 11:19:57 -1156.065256 34.687556 BFGS: 213 11:19:58 -1157.418124 33.954799 BFGS: 214 11:20:00 -1158.769292 33.230463 BFGS: 215 11:20:01 -1160.118520 32.439743 BFGS: 216 11:20:03 -1161.467195 31.677553 BFGS: 217 11:20:04 -1162.816833 30.915967 BFGS: 218 11:20:06 -1164.166827 30.686592 BFGS: 219 11:20:08 -1165.517970 30.413145 BFGS: 220 11:20:10 -1166.871508 30.146945 BFGS: 221 11:20:11 -1168.224399 29.828662 BFGS: 222 11:20:13 -1169.580616 29.517007 BFGS: 223 11:20:14 -1170.934762 29.155966 BFGS: 224 11:20:16 -1172.291033 28.791484 BFGS: 225 11:20:17 -1173.642050 28.386850 BFGS: 226 11:20:19 -1174.998596 27.965293 BFGS: 227 11:20:20 -1176.347507 27.512013 BFGS: 228 11:20:21 -1177.699675 27.031429 BFGS: 229 11:20:23 -1179.045767 26.524415 BFGS: 230 11:20:25 -1180.389655 25.986874 BFGS: 231 11:20:27 -1181.729424 25.424073 BFGS: 232 11:20:28 -1183.060535 25.845694 BFGS: 233 11:20:30 -1184.388244 26.601963 BFGS: 234 11:20:32 -1185.698907 27.180333 BFGS: 235 11:20:33 -1187.003905 27.952664 BFGS: 236 11:20:35 -1188.283517 28.490743 BFGS: 237 11:20:37 -1189.550398 29.193412 BFGS: 238 11:20:38 -1190.789077 29.710801 BFGS: 239 11:20:40 -1192.003253 30.248113 BFGS: 240 11:20:41 -1193.196915 30.799416 BFGS: 241 11:20:43 -1194.355615 31.115798 BFGS: 242 11:20:45 -1195.502638 31.634491 BFGS: 243 11:20:46 -1196.618752 31.865512 BFGS: 244 11:20:48 -1197.721387 32.263145 BFGS: 245 11:20:49 -1198.804219 32.429560 BFGS: 246 11:20:51 -1199.874415 32.701235 BFGS: 247 11:20:52 -1200.933583 32.821467 BFGS: 248 11:20:54 -1201.980828 32.944475 BFGS: 249 11:20:55 -1203.021576 33.046120 BFGS: 250 11:20:57 -1204.052508 33.023646 BFGS: 251 11:20:58 -1205.078491 33.114448 BFGS: 252 11:21:00 -1206.096516 33.177565 BFGS: 253 11:21:01 -1207.110566 33.826397 BFGS: 254 11:21:02 -1208.117665 33.934716 BFGS: 255 11:21:04 -1209.120219 34.408830 BFGS: 256 11:21:05 -1210.116801 34.666752 BFGS: 257 11:21:06 -1211.108429 34.927534 BFGS: 258 11:21:09 -1212.094149 35.273094 BFGS: 259 11:21:11 -1213.074410 35.410788 BFGS: 260 11:21:13 -1214.048316 35.771667 BFGS: 261 11:21:15 -1215.016025 35.858580 BFGS: 262 11:21:17 -1215.976560 36.192942 BFGS: 263 11:21:20 -1216.930182 36.261838 BFGS: 264 11:21:23 -1217.876228 36.561893 BFGS: 265 11:21:27 -1218.812908 36.638015 BFGS: 266 11:21:28 -1219.741945 36.866306 BFGS: 267 11:21:30 -1220.659456 37.014996 BFGS: 268 11:21:31 -1221.568643 37.144336 BFGS: 269 11:21:32 -1222.465245 37.334482 BFGS: 270 11:21:33 -1223.352111 37.433568 BFGS: 271 11:21:35 -1224.226779 37.615586 BFGS: 272 11:21:36 -1225.091087 37.720325 BFGS: 273 11:21:37 -1225.943577 37.886965 BFGS: 274 11:21:40 -1226.786250 37.993002 BFGS: 275 11:21:43 -1227.617132 38.166546 BFGS: 276 11:21:46 -1228.440253 38.258170 BFGS: 277 11:21:50 -1229.251341 38.464777 BFGS: 278 11:21:53 -1230.057665 38.524257 BFGS: 279 11:21:56 -1230.851586 38.759473 BFGS: 280 11:21:59 -1231.642910 38.820315 BFGS: 281 11:22:02 -1232.423279 39.041205 BFGS: 282 11:22:07 -1233.201268 39.128356 BFGS: 283 11:22:09 -1233.969151 39.311712 BFGS: 284 11:22:10 -1234.734307 39.423545 BFGS: 285 11:22:11 -1235.489517 39.550245 BFGS: 286 11:22:12 -1236.239281 39.680460 BFGS: 287 11:22:13 -1236.977588 39.729418 BFGS: 288 11:22:15 -1237.709365 39.856736 BFGS: 289 11:22:16 -1238.425911 39.793658 BFGS: 290 11:22:17 -1239.132964 39.896134 BFGS: 291 11:22:18 -1239.821242 39.706679 BFGS: 292 11:22:19 -1240.497280 39.727016 BFGS: 293 11:22:20 -1241.153131 39.429019 BFGS: 294 11:22:22 -1241.794563 39.303019 BFGS: 295 11:22:23 -1242.417309 38.929365 BFGS: 296 11:22:24 -1243.026014 38.638269 BFGS: 297 11:22:25 -1243.619266 38.208299 BFGS: 298 11:22:27 -1244.199836 37.774228 BFGS: 299 11:22:28 -1244.768325 37.306819 BFGS: 300 11:22:29 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-2429.264302 8.602497 BFGS: 1870 11:56:10 -2429.511473 8.991205 BFGS: 1871 11:56:12 -2429.757029 9.313067 BFGS: 1872 11:56:14 -2430.002272 9.549127 BFGS: 1873 11:56:16 -2430.239548 9.708689 BFGS: 1874 11:56:17 -2430.468979 9.738241 BFGS: 1875 11:56:19 -2430.682821 9.675074 BFGS: 1876 11:56:24 -2430.882466 9.452645 BFGS: 1877 11:56:25 -2431.070288 9.115286 BFGS: 1878 11:56:26 -2431.256064 8.596536 BFGS: 1879 11:56:27 -2431.438293 7.951137 BFGS: 1880 11:56:29 -2431.632070 7.218095 BFGS: 1881 11:56:31 -2431.834028 7.536353 BFGS: 1882 11:56:34 -2432.048747 7.440599 BFGS: 1883 11:56:37 -2432.223011 6.915973 BFGS: 1884 11:56:39 -2432.426698 5.879378 BFGS: 1885 11:56:41 -2432.548154 5.230266 BFGS: 1886 11:56:43 -2432.652786 4.232124 BFGS: 1887 11:56:45 -2432.748986 4.106677 BFGS: 1888 11:56:48 -2432.850140 4.044274 BFGS: 1889 11:56:51 -2432.961458 4.097172 BFGS: 1890 11:56:53 -2433.074654 4.299771 BFGS: 1891 11:56:55 -2433.193043 4.741764 BFGS: 1892 11:56:57 -2433.300361 5.125158 BFGS: 1893 11:56:58 -2433.410787 5.466475 BFGS: 1894 11:57:01 -2433.532693 5.494513 BFGS: 1895 11:57:02 -2433.648345 5.627647 BFGS: 1896 11:57:04 -2433.785770 5.587711 BFGS: 1897 11:57:05 -2433.924560 5.693332 BFGS: 1898 11:57:07 -2434.059281 5.731480 BFGS: 1899 11:57:08 -2434.175434 5.880353 BFGS: 1900 11:57:09 -2434.287051 5.996270 BFGS: 1901 11:57:11 -2434.394071 6.169712 BFGS: 1902 11:57:12 -2434.500126 6.318991 BFGS: 1903 11:57:15 -2434.601230 6.479454 BFGS: 1904 11:57:17 -2434.703768 6.623081 BFGS: 1905 11:57:19 -2434.796223 6.732016 BFGS: 1906 11:57:21 -2434.898139 6.840267 BFGS: 1907 11:57:22 -2434.980030 6.870698 BFGS: 1908 11:57:23 -2435.085701 6.873393 BFGS: 1909 11:57:25 -2435.169029 6.846238 BFGS: 1910 11:57:26 -2435.281329 7.097156 BFGS: 1911 11:57:28 -2435.390402 7.465487 BFGS: 1912 11:57:30 -2435.497358 7.715232 BFGS: 1913 11:57:32 -2435.609774 7.862259 BFGS: 1914 11:57:34 -2435.709184 7.929174 BFGS: 1915 11:57:36 -2435.819307 7.878052 BFGS: 1916 11:57:38 -2435.906491 7.821909 BFGS: 1917 11:57:40 -2436.003287 7.621629 BFGS: 1918 11:57:42 -2436.081772 7.454956 BFGS: 1919 11:57:43 -2436.166447 7.159038 BFGS: 1920 11:57:45 -2436.244973 7.051712 BFGS: 1921 11:57:46 -2436.336307 7.127979 BFGS: 1922 11:57:48 -2436.430154 7.295537 BFGS: 1923 11:57:50 -2436.541113 7.397676 BFGS: 1924 11:57:52 -2436.648270 7.457874 BFGS: 1925 11:57:53 -2436.775943 7.524197 BFGS: 1926 11:57:55 -2436.899639 7.515269 BFGS: 1927 11:57:57 -2437.038789 7.528609 BFGS: 1928 11:57:59 -2437.175779 7.483228 BFGS: 1929 11:58:00 -2437.320703 7.439616 BFGS: 1930 11:58:02 -2437.457657 7.389669 BFGS: 1931 11:58:04 -2437.604708 7.271789 BFGS: 1932 11:58:07 -2437.736204 7.220934 BFGS: 1933 11:58:08 -2437.876535 7.054283 BFGS: 1934 11:58:11 -2437.998224 7.001671 BFGS: 1935 11:58:13 -2438.126764 6.795331 BFGS: 1936 11:58:14 -2438.234978 6.850321 BFGS: 1937 11:58:16 -2438.346966 7.299571 BFGS: 1938 11:58:17 -2438.439738 7.652779 BFGS: 1939 11:58:19 -2438.534475 8.118077 BFGS: 1940 11:58:20 -2438.612789 8.495754 BFGS: 1941 11:58:22 -2438.693936 8.937465 BFGS: 1942 11:58:24 -2438.762954 9.296305 BFGS: 1943 11:58:26 -2438.837795 9.671343 BFGS: 1944 11:58:28 -2438.906219 9.970420 BFGS: 1945 11:58:30 -2438.982519 10.248046 BFGS: 1946 11:58:31 -2439.057239 10.461193 BFGS: 1947 11:58:34 -2439.140371 10.636794 BFGS: 1948 11:58:37 -2439.223075 10.751900 BFGS: 1949 11:58:40 -2439.312611 10.834762 BFGS: 1950 11:58:43 -2439.402201 10.859835 BFGS: 1951 11:58:46 -2439.495796 10.864885 BFGS: 1952 11:58:49 -2439.587587 10.822446 BFGS: 1953 11:58:52 -2439.681777 10.773500 BFGS: 1954 11:58:54 -2439.773031 10.681347 BFGS: 1955 11:58:56 -2439.864517 10.596799 BFGS: 1956 11:58:58 -2439.952758 10.484049 BFGS: 1957 11:59:00 -2440.040503 10.396742 BFGS: 1958 11:59:01 -2440.124868 10.272213 BFGS: 1959 11:59:03 -2440.208343 10.178768 BFGS: 1960 11:59:05 -2440.289832 10.061690 BFGS: 1961 11:59:07 -2440.369622 9.965940 BFGS: 1962 11:59:09 -2440.448185 9.861714 BFGS: 1963 11:59:11 -2440.526057 9.770381 BFGS: 1964 11:59:14 -2440.603354 9.676592 BFGS: 1965 11:59:16 -2440.679546 9.588920 BFGS: 1966 11:59:18 -2440.756548 9.504990 BFGS: 1967 11:59:20 -2440.831337 9.425743 BFGS: 1968 11:59:25 -2440.909433 9.348102 BFGS: 1969 11:59:28 -2440.982567 9.273194 BFGS: 1970 11:59:31 -2441.061074 9.207232 BFGS: 1971 11:59:35 -2441.133230 9.135327 BFGS: 1972 11:59:39 -2441.210906 9.074570 BFGS: 1973 11:59:42 -2441.283943 9.009948 BFGS: 1974 11:59:46 -2441.360819 8.951370 BFGS: 1975 11:59:49 -2441.434537 8.888525 BFGS: 1976 11:59:51 -2441.511074 8.835756 BFGS: 1977 11:59:53 -2441.585289 8.770137 BFGS: 1978 11:59:54 -2441.661512 8.722602 BFGS: 1979 11:59:56 -2441.735880 8.657642 BFGS: 1980 11:59:57 -2441.811679 8.610587 BFGS: 1981 11:59:58 -2441.886218 8.548901 BFGS: 1982 12:00:00 -2441.961528 8.498324 BFGS: 1983 12:00:01 -2442.036065 8.440673 BFGS: 1984 12:00:03 -2442.110005 8.388989 BFGS: 1985 12:00:04 -2442.184571 8.339257 BFGS: 1986 12:00:07 -2442.257270 8.277730 BFGS: 1987 12:00:09 -2442.331854 8.235118 BFGS: 1988 12:00:13 -2442.403177 8.167619 BFGS: 1989 12:00:17 -2442.477329 8.125932 BFGS: 1990 12:00:20 -2442.546978 8.063149 BFGS: 1991 12:00:23 -2442.619516 8.016682 BFGS: 1992 12:00:26 -2442.688228 7.959164 BFGS: 1993 12:00:29 -2442.759414 7.906956 BFGS: 1994 12:00:33 -2442.826567 7.853092 BFGS: 1995 12:00:36 -2442.896380 7.796802 BFGS: 1996 12:00:38 -2442.962459 7.744005 BFGS: 1997 12:00:40 -2443.030440 7.685686 BFGS: 1998 12:00:42 -2443.095398 7.631695 BFGS: 1999 12:00:44 -2443.161150 7.575142 BFGS: 2000 12:00:48 -2443.224996 7.519684 BFGS: 2001 12:00:52 -2443.288912 7.462471 BFGS: 2002 12:00:55 -2443.351386 7.405245 BFGS: 2003 12:00:59 -2443.413919 7.351757 BFGS: 2004 12:01:01 -2443.475619 7.291727 BFGS: 2005 12:01:03 -2443.536641 7.239738 BFGS: 2006 12:01:04 -2443.597463 7.179417 BFGS: 2007 12:01:06 -2443.657741 7.125867 BFGS: 2008 12:01:08 -2443.717781 7.067217 BFGS: 2009 12:01:10 -2443.777460 7.011743 BFGS: 2010 12:01:11 -2443.837272 6.956200 BFGS: 2011 12:01:13 -2443.896658 6.896020 BFGS: 2012 12:01:15 -2443.956496 6.847199 BFGS: 2013 12:01:17 -2444.016418 6.788927 BFGS: 2014 12:01:18 -2444.076613 6.733478 BFGS: 2015 12:01:20 -2444.137192 6.670637 BFGS: 2016 12:01:21 -2444.197996 6.729506 BFGS: 2017 12:01:23 -2444.259157 6.864047 BFGS: 2018 12:01:24 -2444.320449 7.012293 BFGS: 2019 12:01:26 -2444.382480 7.170760 BFGS: 2020 12:01:27 -2444.444855 7.336339 BFGS: 2021 12:01:29 -2444.507692 7.513438 BFGS: 2022 12:01:30 -2444.572370 7.698463 BFGS: 2023 12:01:31 -2444.637180 7.909485 BFGS: 2024 12:01:33 -2444.702767 8.118574 BFGS: 2025 12:01:34 -2444.768819 8.352939 BFGS: 2026 12:01:36 -2444.835633 8.592025 BFGS: 2027 12:01:37 -2444.902321 8.856774 BFGS: 2028 12:01:38 -2444.969552 9.130713 BFGS: 2029 12:01:40 -2445.036047 9.422024 BFGS: 2030 12:01:41 -2445.102493 9.732141 BFGS: 2031 12:01:42 -2445.167738 10.053454 BFGS: 2032 12:01:44 -2445.231215 10.394878 BFGS: 2033 12:01:45 -2445.293239 10.732789 BFGS: 2034 12:01:47 -2445.354076 11.034850 BFGS: 2035 12:01:48 -2445.413288 11.356442 BFGS: 2036 12:01:49 -2445.473453 11.575976 BFGS: 2037 12:01:51 -2445.533851 11.858841 BFGS: 2038 12:01:52 -2445.596276 12.049507 BFGS: 2039 12:01:53 -2445.660170 12.297777 BFGS: 2040 12:01:55 -2445.727242 12.481757 BFGS: 2041 12:01:56 -2445.795567 12.701717 BFGS: 2042 12:01:58 -2445.867799 12.881860 BFGS: 2043 12:01:59 -2445.940961 13.085606 BFGS: 2044 12:02:00 -2446.018161 13.278274 BFGS: 2045 12:02:01 -2446.096016 13.462900 BFGS: 2046 12:02:03 -2446.179047 13.644352 BFGS: 2047 12:02:04 -2446.261676 13.831439 BFGS: 2048 12:02:05 -2446.349660 14.004394 BFGS: 2049 12:02:07 -2446.437111 14.172988 BFGS: 2050 12:02:08 -2446.531077 14.330816 BFGS: 2051 12:02:09 -2446.622536 14.487386 BFGS: 2052 12:02:11 -2446.722537 14.608493 BFGS: 2053 12:02:12 -2446.817947 14.737502 BFGS: 2054 12:02:13 -2446.924859 14.797082 BFGS: 2055 12:02:15 -2447.024508 14.911019 BFGS: 2056 12:02:16 -2447.136889 14.896765 BFGS: 2057 12:02:17 -2447.241255 14.953018 BFGS: 2058 12:02:19 -2447.358074 14.876919 BFGS: 2059 12:02:20 -2447.467241 14.955243 BFGS: 2060 12:02:21 -2447.587746 15.018296 BFGS: 2061 12:02:23 -2447.701303 15.056103 BFGS: 2062 12:02:24 -2447.825092 14.987667 BFGS: 2063 12:02:25 -2447.941697 14.916012 BFGS: 2064 12:02:27 -2448.068077 14.693895 BFGS: 2065 12:02:28 -2448.187414 14.511465 BFGS: 2066 12:02:29 -2448.317318 14.095347 BFGS: 2067 12:02:31 -2448.440747 13.823361 BFGS: 2068 12:02:32 -2448.580212 13.188042 BFGS: 2069 12:02:33 -2448.713015 12.876075 BFGS: 2070 12:02:35 -2448.880394 12.958648 BFGS: 2071 12:02:36 -2449.034192 13.133177 BFGS: 2072 12:02:37 -2449.218081 13.629727 BFGS: 2073 12:02:39 -2449.398678 13.871303 BFGS: 2074 12:02:40 -2449.626081 14.055931 BFGS: 2075 12:02:41 -2449.843641 14.216732 BFGS: 2076 12:02:43 -2450.115840 14.260469 BFGS: 2077 12:02:44 -2450.374452 14.141402 BFGS: 2078 12:02:45 -2450.672615 14.114291 BFGS: 2079 12:02:47 -2450.951327 13.744236 BFGS: 2080 12:02:48 -2451.238719 13.661436 BFGS: 2081 12:02:49 -2451.521707 13.188516 BFGS: 2082 12:02:51 -2451.803372 13.048755 BFGS: 2083 12:02:52 -2452.091867 13.572292 BFGS: 2084 12:02:53 -2452.381213 13.846296 BFGS: 2085 12:02:55 -2452.674687 14.165564 BFGS: 2086 12:02:56 -2452.973718 14.378961 BFGS: 2087 12:02:57 -2453.270654 14.513646 BFGS: 2088 12:02:59 -2453.574419 14.576401 BFGS: 2089 12:03:00 -2453.871911 14.524717 BFGS: 2090 12:03:02 -2454.174996 14.427687 BFGS: 2091 12:03:05 -2454.471484 14.213102 BFGS: 2092 12:03:07 -2454.770060 13.962475 BFGS: 2093 12:03:10 -2455.063837 13.602813 BFGS: 2094 12:03:13 -2455.355000 13.207044 BFGS: 2095 12:03:15 -2455.634838 12.732307 BFGS: 2096 12:03:18 -2455.915512 12.212321 BFGS: 2097 12:03:21 -2456.183957 11.643859 BFGS: 2098 12:03:23 -2456.450870 11.025070 BFGS: 2099 12:03:25 -2456.706534 10.390682 BFGS: 2100 12:03:26 -2456.957374 9.807981 BFGS: 2101 12:03:28 -2457.198469 9.769718 BFGS: 2102 12:03:30 -2457.437416 9.674961 BFGS: 2103 12:03:32 -2457.667437 9.618616 BFGS: 2104 12:03:34 -2457.894477 9.495481 BFGS: 2105 12:03:34 -2458.114788 9.419587 BFGS: 2106 12:03:35 -2458.331111 9.262662 BFGS: 2107 12:03:36 -2458.542195 9.172912 BFGS: 2108 12:03:38 -2458.750753 8.966523 BFGS: 2109 12:03:40 -2458.954649 8.875480 BFGS: 2110 12:03:42 -2459.155633 8.636208 BFGS: 2111 12:03:44 -2459.357015 8.517521 BFGS: 2112 12:03:45 -2459.552189 8.288756 BFGS: 2113 12:03:47 -2459.753047 8.124393 BFGS: 2114 12:03:48 -2459.947319 8.071438 BFGS: 2115 12:03:49 -2460.150474 8.322706 BFGS: 2116 12:03:50 -2460.343904 8.482207 BFGS: 2117 12:03:52 -2460.552612 8.781508 BFGS: 2118 12:03:53 -2460.747712 8.869806 BFGS: 2119 12:03:54 -2460.962458 9.310177 BFGS: 2120 12:03:55 -2461.162294 10.094117 BFGS: 2121 12:03:57 -2461.384793 10.978989 BFGS: 2122 12:03:58 -2461.591154 11.735499 BFGS: 2123 12:04:00 -2461.823764 12.573261 BFGS: 2124 12:04:01 -2462.039738 13.262998 BFGS: 2125 12:04:02 -2462.284254 14.086719 BFGS: 2126 12:04:03 -2462.515563 14.646422 BFGS: 2127 12:04:06 -2462.778148 15.520156 BFGS: 2128 12:04:07 -2463.039190 15.771696 BFGS: 2129 12:04:08 -2463.327221 16.807972 BFGS: 2130 12:04:10 -2463.551270 16.497036 BFGS: 2131 12:04:11 -2463.774987 17.244162 BFGS: 2132 12:04:13 -2463.975924 16.733250 BFGS: 2133 12:04:14 -2464.174783 17.085028 BFGS: 2134 12:04:17 -2464.371808 16.764021 BFGS: 2135 12:04:19 -2464.562189 16.702834 BFGS: 2136 12:04:20 -2464.759268 16.641297 BFGS: 2137 12:04:21 -2464.949075 16.275583 BFGS: 2138 12:04:23 -2465.146639 16.357176 BFGS: 2139 12:04:24 -2465.340734 15.842574 BFGS: 2140 12:04:25 -2465.539836 15.931544 BFGS: 2141 12:04:26 -2465.740055 15.377525 BFGS: 2142 12:04:28 -2465.942307 15.410262 BFGS: 2143 12:04:30 -2466.150291 14.851898 BFGS: 2144 12:04:32 -2466.356400 14.811203 BFGS: 2145 12:04:34 -2466.572550 14.275267 BFGS: 2146 12:04:35 -2466.783484 14.143496 BFGS: 2147 12:04:37 -2467.006835 13.678682 BFGS: 2148 12:04:38 -2467.224044 13.428966 BFGS: 2149 12:04:38 -2467.453771 13.031870 BFGS: 2150 12:04:39 -2467.678649 12.691318 BFGS: 2151 12:04:40 -2467.914229 12.335200 BFGS: 2152 12:04:41 -2468.145380 11.943145 BFGS: 2153 12:04:43 -2468.386481 11.594042 BFGS: 2154 12:04:44 -2468.618019 11.183693 BFGS: 2155 12:04:45 -2468.864066 10.994540 BFGS: 2156 12:04:46 -2469.093070 10.999984 BFGS: 2157 12:04:47 -2469.346748 11.001902 BFGS: 2158 12:04:48 -2469.574693 10.989212 BFGS: 2159 12:04:49 -2469.825795 10.989931 BFGS: 2160 12:04:50 -2470.060906 10.960477 BFGS: 2161 12:04:50 -2470.308320 10.951263 BFGS: 2162 12:04:51 -2470.549685 10.902540 BFGS: 2163 12:04:53 -2470.797976 10.870021 BFGS: 2164 12:04:54 -2471.042435 10.802117 BFGS: 2165 12:04:55 -2471.293280 10.741586 BFGS: 2166 12:04:56 -2471.541209 10.646173 BFGS: 2167 12:04:57 -2471.794964 10.555387 BFGS: 2168 12:04:58 -2472.043014 10.427021 BFGS: 2169 12:04:59 -2472.303522 10.291954 BFGS: 2170 12:05:01 -2472.552405 10.245272 BFGS: 2171 12:05:02 -2472.819802 10.510161 BFGS: 2172 12:05:03 -2473.069114 10.410326 BFGS: 2173 12:05:04 -2473.342541 10.671514 BFGS: 2174 12:05:05 -2473.590562 10.437651 BFGS: 2175 12:05:07 -2473.869911 10.682796 BFGS: 2176 12:05:08 -2474.118039 10.337855 BFGS: 2177 12:05:10 -2474.395464 10.448494 BFGS: 2178 12:05:13 -2474.651071 10.142145 BFGS: 2179 12:05:15 -2474.922289 10.006612 BFGS: 2180 12:05:16 -2475.187215 9.741705 BFGS: 2181 12:05:18 -2475.455461 9.458632 BFGS: 2182 12:05:19 -2475.725967 9.164582 BFGS: 2183 12:05:21 -2475.992263 8.804364 BFGS: 2184 12:05:23 -2476.265437 8.440254 BFGS: 2185 12:05:24 -2476.528527 8.069093 BFGS: 2186 12:05:26 -2476.803217 7.669975 BFGS: 2187 12:05:27 -2477.060027 7.463112 BFGS: 2188 12:05:29 -2477.330716 7.234189 BFGS: 2189 12:05:31 -2477.579835 7.027991 BFGS: 2190 12:05:33 -2477.841497 6.783405 BFGS: 2191 12:05:34 -2478.082316 6.564049 BFGS: 2192 12:05:36 -2478.329915 6.328463 BFGS: 2193 12:05:38 -2478.559336 6.086456 BFGS: 2194 12:05:39 -2478.791091 6.046769 BFGS: 2195 12:05:40 -2479.004600 6.460833 BFGS: 2196 12:05:42 -2479.217820 6.871082 BFGS: 2197 12:05:44 -2479.412711 7.272433 BFGS: 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1.691996 BFGS: 2577 12:14:46 -2516.095647 1.623671 BFGS: 2578 12:14:47 -2516.098546 1.556160 BFGS: 2579 12:14:50 -2516.101081 1.488316 BFGS: 2580 12:14:51 -2516.103266 1.506442 BFGS: 2581 12:14:52 -2516.105112 1.539651 BFGS: 2582 12:14:53 -2516.106636 1.573217 BFGS: 2583 12:14:56 -2516.107854 1.606586 BFGS: 2584 12:14:58 -2516.108795 1.639879 BFGS: 2585 12:14:59 -2516.109503 1.672796 BFGS: 2586 12:15:00 -2516.110080 1.706157 BFGS: 2587 12:15:02 -2516.110654 1.732670 BFGS: 2588 12:15:04 -2516.111983 1.774111 BFGS: 2589 12:15:06 -2516.115019 1.806868 BFGS: 2590 12:15:08 -2516.122691 1.862549 BFGS: 2591 12:15:10 -2516.134393 1.861466 BFGS: 2592 12:15:12 -2516.141201 1.858092 BFGS: 2593 12:15:13 -2516.147186 1.882920 BFGS: 2594 12:15:15 -2516.152825 1.943207 BFGS: 2595 12:15:16 -2516.158264 1.986653 BFGS: 2596 12:15:18 -2516.163567 2.020477 BFGS: 2597 12:15:19 -2516.168770 2.047702 BFGS: 2598 12:15:21 -2516.173895 2.070781 BFGS: 2599 12:15:22 -2516.178957 2.090981 BFGS: 2600 12:15:24 -2516.183965 2.109312 BFGS: 2601 12:15:25 -2516.188930 2.124897 BFGS: 2602 12:15:26 -2516.193840 2.141450 BFGS: 2603 12:15:28 -2516.198713 2.157355 BFGS: 2604 12:15:29 -2516.203547 2.172904 BFGS: 2605 12:15:30 -2516.208322 2.186268 BFGS: 2606 12:15:31 -2516.213066 2.202030 BFGS: 2607 12:15:32 -2516.217766 2.216840 BFGS: 2608 12:15:33 -2516.222425 2.231593 BFGS: 2609 12:15:35 -2516.227036 2.246547 BFGS: 2610 12:15:36 -2516.231599 2.261513 BFGS: 2611 12:15:38 -2516.236107 2.276746 BFGS: 2612 12:15:39 -2516.240557 2.292109 BFGS: 2613 12:15:41 -2516.244944 2.307749 BFGS: 2614 12:15:43 -2516.249263 2.323599 BFGS: 2615 12:15:44 -2516.253540 2.341216 BFGS: 2616 12:15:45 -2516.257703 2.356876 BFGS: 2617 12:15:47 -2516.261787 2.374015 BFGS: 2618 12:15:49 -2516.265764 2.390994 BFGS: 2619 12:15:50 -2516.269638 2.408218 BFGS: 2620 12:15:52 -2516.273394 2.425766 BFGS: 2621 12:15:54 -2516.277027 2.443385 BFGS: 2622 12:15:55 -2516.280526 2.461296 BFGS: 2623 12:15:57 -2516.283886 2.479253 BFGS: 2624 12:15:59 -2516.287096 2.497384 BFGS: 2625 12:16:01 -2516.290151 2.515509 BFGS: 2626 12:16:02 -2516.293055 2.531426 BFGS: 2627 12:16:04 -2516.295805 2.551088 BFGS: 2628 12:16:06 -2516.298349 2.568653 BFGS: 2629 12:16:07 -2516.300764 2.586975 BFGS: 2630 12:16:08 -2516.302968 2.605008 BFGS: 2631 12:16:10 -2516.304999 2.621156 BFGS: 2632 12:16:12 -2516.306847 2.638358 BFGS: 2633 12:16:13 -2516.308534 2.653661 BFGS: 2634 12:16:15 -2516.310055 2.668815 BFGS: 2635 12:16:16 -2516.311427 2.682248 BFGS: 2636 12:16:17 -2516.312678 2.695281 BFGS: 2637 12:16:19 -2516.313808 2.705239 BFGS: 2638 12:16:20 -2516.314855 2.715069 BFGS: 2639 12:16:21 -2516.315808 2.717355 BFGS: 2640 12:16:22 -2516.316747 2.725898 BFGS: 2641 12:16:24 -2516.317627 2.727116 BFGS: 2642 12:16:25 -2516.318552 2.733837 BFGS: 2643 12:16:26 -2516.319410 2.726904 BFGS: 2644 12:16:27 -2516.320396 2.731917 BFGS: 2645 12:16:28 -2516.321287 2.720224 BFGS: 2646 12:16:29 -2516.322324 2.710867 BFGS: 2647 12:16:30 -2516.323325 2.704620 BFGS: 2648 12:16:31 -2516.324429 2.696926 BFGS: 2649 12:16:32 -2516.325546 2.681457 BFGS: 2650 12:16:33 -2516.326743 2.669939 BFGS: 2651 12:16:35 -2516.327955 2.651309 BFGS: 2652 12:16:37 -2516.329228 2.635929 BFGS: 2653 12:16:38 -2516.330501 2.614164 BFGS: 2654 12:16:39 -2516.331816 2.595618 BFGS: 2655 12:16:40 -2516.333103 2.570439 BFGS: 2656 12:16:42 -2516.334419 2.549648 BFGS: 2657 12:16:43 -2516.335666 2.520490 BFGS: 2658 12:16:46 -2516.336945 2.498944 BFGS: 2659 12:16:47 -2516.338095 2.464664 BFGS: 2660 12:16:49 -2516.339314 2.445483 BFGS: 2661 12:16:53 -2516.340339 2.406344 BFGS: 2662 12:16:55 -2516.341416 2.383337 BFGS: 2663 12:16:57 -2516.342311 2.401091 BFGS: 2664 12:16:59 -2516.343235 2.418510 BFGS: 2665 12:17:00 -2516.344008 2.435472 BFGS: 2666 12:17:02 -2516.344777 2.452826 BFGS: 2667 12:17:04 -2516.345430 2.469354 BFGS: 2668 12:17:07 -2516.346063 2.486231 BFGS: 2669 12:17:10 -2516.346600 2.503364 BFGS: 2670 12:17:13 -2516.347122 2.519811 BFGS: 2671 12:17:15 -2516.347562 2.535872 BFGS: 2672 12:17:19 -2516.347993 2.551625 BFGS: 2673 12:17:23 -2516.348353 2.567504 BFGS: 2674 12:17:26 -2516.348718 2.582838 BFGS: 2675 12:17:28 -2516.349021 2.598569 BFGS: 2676 12:17:30 -2516.349337 2.613575 BFGS: 2677 12:17:31 -2516.349610 2.629083 BFGS: 2678 12:17:33 -2516.349897 2.642185 BFGS: 2679 12:17:34 -2516.350158 2.657121 BFGS: 2680 12:17:35 -2516.350436 2.671360 BFGS: 2681 12:17:37 -2516.350698 2.684872 BFGS: 2682 12:17:38 -2516.350986 2.698938 BFGS: 2683 12:17:40 -2516.351259 2.711170 BFGS: 2684 12:17:42 -2516.351570 2.724389 BFGS: 2685 12:17:44 -2516.351863 2.735437 BFGS: 2686 12:17:46 -2516.352211 2.747257 BFGS: 2687 12:17:48 -2516.352542 2.757264 BFGS: 2688 12:17:49 -2516.352947 2.767268 BFGS: 2689 12:17:51 -2516.353346 2.776157 BFGS: 2690 12:17:53 -2516.353826 2.783616 BFGS: 2691 12:17:54 -2516.354337 2.791100 BFGS: 2692 12:17:56 -2516.354955 2.797530 BFGS: 2693 12:17:57 -2516.355590 2.804242 BFGS: 2694 12:17:59 -2516.356383 2.808939 BFGS: 2695 12:18:00 -2516.357166 2.812425 BFGS: 2696 12:18:01 -2516.358160 2.814725 BFGS: 2697 12:18:03 -2516.359116 2.817526 BFGS: 2698 12:18:04 -2516.360292 2.818447 BFGS: 2699 12:18:06 -2516.361480 2.819566 BFGS: 2700 12:18:07 -2516.362869 2.818982 BFGS: 2701 12:18:10 -2516.364304 2.818256 BFGS: 2702 12:18:12 -2516.365936 2.816170 BFGS: 2703 12:18:14 -2516.367621 2.813621 BFGS: 2704 12:18:16 -2516.369521 2.809926 BFGS: 2705 12:18:18 -2516.371456 2.805627 BFGS: 2706 12:18:20 -2516.373630 2.799613 BFGS: 2707 12:18:24 -2516.375826 2.794453 BFGS: 2708 12:18:27 -2516.378306 2.786968 BFGS: 2709 12:18:29 -2516.380738 2.779604 BFGS: 2710 12:18:31 -2516.383545 2.770571 BFGS: 2711 12:18:32 -2516.386219 2.761139 BFGS: 2712 12:18:34 -2516.389313 2.751156 BFGS: 2713 12:18:36 -2516.392307 2.739489 BFGS: 2714 12:18:37 -2516.395641 2.726762 BFGS: 2715 12:18:39 -2516.399000 2.713468 BFGS: 2716 12:18:41 -2516.402638 2.698689 BFGS: 2717 12:18:42 -2516.406350 2.683423 BFGS: 2718 12:18:44 -2516.410331 2.666470 BFGS: 2719 12:18:45 -2516.414393 2.649164 BFGS: 2720 12:18:46 -2516.418745 2.629859 BFGS: 2721 12:18:48 -2516.423150 2.610514 BFGS: 2722 12:18:50 -2516.427908 2.588585 BFGS: 2723 12:18:52 -2516.432629 2.567346 BFGS: 2724 12:18:53 -2516.437851 2.542337 BFGS: 2725 12:18:55 -2516.442833 2.519490 BFGS: 2726 12:18:56 -2516.448544 2.490840 BFGS: 2727 12:18:58 -2516.453825 2.466327 BFGS: 2728 12:18:59 -2516.459891 2.435531 BFGS: 2729 12:19:01 -2516.465603 2.407234 BFGS: 2730 12:19:02 -2516.471976 2.374860 BFGS: 2731 12:19:04 -2516.478149 2.342746 BFGS: 2732 12:19:06 -2516.484877 2.307850 BFGS: 2733 12:19:08 -2516.491485 2.272219 BFGS: 2734 12:19:09 -2516.498612 2.234038 BFGS: 2735 12:19:11 -2516.505624 2.194977 BFGS: 2736 12:19:13 -2516.513181 2.152886 BFGS: 2737 12:19:16 -2516.520555 2.110389 BFGS: 2738 12:19:18 -2516.528576 2.063676 BFGS: 2739 12:19:20 -2516.536245 2.017794 BFGS: 2740 12:19:21 -2516.544766 1.965499 BFGS: 2741 12:19:23 -2516.552647 1.916334 BFGS: 2742 12:19:25 -2516.561667 1.857468 BFGS: 2743 12:19:28 -2516.569727 1.804589 BFGS: 2744 12:19:29 -2516.579021 1.740680 BFGS: 2745 12:19:31 -2516.587376 1.681764 BFGS: 2746 12:19:33 -2516.596921 1.657490 BFGS: 2747 12:19:37 -2516.605420 1.681059 BFGS: 2748 12:19:38 -2516.615157 1.678369 BFGS: 2749 12:19:40 -2516.623778 1.694786 BFGS: 2750 12:19:42 -2516.633600 1.681849 BFGS: 2751 12:19:44 -2516.642116 1.690827 BFGS: 2752 12:19:46 -2516.651809 1.665066 BFGS: 2753 12:19:48 -2516.659938 1.661330 BFGS: 2754 12:19:50 -2516.669488 1.605634 BFGS: 2755 12:19:52 -2516.676700 1.584492 BFGS: 2756 12:19:54 -2516.685639 1.440079 BFGS: 2757 12:19:56 -2516.690113 1.387081 BFGS: 2758 12:19:57 -2516.693538 1.193686 BFGS: 2759 12:19:58 -2516.697174 1.070940 BFGS: 2760 12:20:01 -2516.700423 1.058593 BFGS: 2761 12:20:03 -2516.703333 1.048640 BFGS: 2762 12:20:05 -2516.705932 1.040333 BFGS: 2763 12:20:07 -2516.708198 1.033144 BFGS: 2764 12:20:09 -2516.710176 1.025512 BFGS: 2765 12:20:11 -2516.711837 1.019265 BFGS: 2766 12:20:13 -2516.713232 1.011732 BFGS: 2767 12:20:16 -2516.714360 1.004981 BFGS: 2768 12:20:19 -2516.715257 0.996443 BFGS: 2769 12:20:21 -2516.715937 0.987863 BFGS: 2770 12:20:24 -2516.716446 0.975936 BFGS: 2771 12:20:26 -2516.716833 0.962662 BFGS: 2772 12:20:29 -2516.717164 0.941512 BFGS: 2773 12:20:32 -2516.717535 0.921421 BFGS: 2774 12:20:34 -2516.717953 0.912638 BFGS: 2775 12:20:38 -2516.718198 0.921227 BFGS: 2776 12:20:41 -2516.718334 0.913150 BFGS: 2777 12:20:44 -2516.718387 0.931664 BFGS: 2778 12:20:47 -2516.718417 0.942000 BFGS: 2779 12:20:49 -2516.718430 0.955330 BFGS: 2780 12:20:53 -2516.718451 0.977791 BFGS: 2781 12:20:55 -2516.718456 0.971051 BFGS: 2782 12:20:59 -2516.718460 0.962343 BFGS: 2783 12:21:01 -2516.718460 0.959365 BFGS: 2784 12:21:03 -2516.718460 0.960415 BFGS: 2785 12:21:08 -2516.718461 0.960956 BFGS: 2786 12:21:10 -2516.718461 0.962311 BFGS: 2787 12:21:13 -2516.718461 0.962552 BFGS: 2788 12:21:14 -2516.718461 0.963319 BFGS: 2789 12:21:17 -2516.718461 0.963393 BFGS: 2790 12:21:19 -2516.718461 0.963764 BFGS: 2791 12:21:22 -2516.718461 0.963771 BFGS: 2792 12:21:23 -2516.718461 0.963753 BFGS: 2793 12:21:26 -2516.718461 0.963484 BFGS: 2794 12:21:27 -2516.718461 0.963281 BFGS: 2795 12:21:28 -2516.718461 0.963039 BFGS: 2796 12:21:29 -2516.718461 0.962961 BFGS: 2797 12:21:30 -2516.718461 0.962815 BFGS: 2798 12:21:32 -2516.718461 0.962822 BFGS: 2799 12:21:33 -2516.718461 0.962714 BFGS: 2800 12:21:34 -2516.718461 0.962740 BFGS: 2801 12:21:34 -2516.718461 0.962712 BFGS: 2802 12:21:35 -2516.718461 0.962709 BFGS: 2803 12:21:36 -2516.718461 0.962704 BFGS: 2804 12:21:36 -2516.718461 0.962703 BFGS: 2805 12:21:37 -2516.718461 0.962705 BFGS: 2806 12:21:38 -2516.718461 0.962714 BFGS: 2807 12:21:39 -2516.718461 0.962734 BFGS: 2808 12:21:40 -2516.718461 0.962773 BFGS: 2809 12:21:42 -2516.718461 0.962840 BFGS: 2810 12:21:44 -2516.718461 0.962953 BFGS: 2811 12:21:46 -2516.718461 0.963120 BFGS: 2812 12:21:49 -2516.718461 0.963357 BFGS: 2813 12:21:52 -2516.718461 0.963646 BFGS: 2814 12:21:55 -2516.718461 0.963957 BFGS: 2815 12:21:57 -2516.718462 0.964174 BFGS: 2816 12:21:59 -2516.718462 0.964131 BFGS: 2817 12:22:02 -2516.718463 0.963469 BFGS: 2818 12:22:04 -2516.718466 0.961672 BFGS: 2819 12:22:06 -2516.718471 0.957757 BFGS: 2820 12:22:08 -2516.718484 0.950262 BFGS: 2821 12:22:10 -2516.718515 0.941836 BFGS: 2822 12:22:12 -2516.718589 0.951600 BFGS: 2823 12:22:14 -2516.718765 0.963707 BFGS: 2824 12:22:17 -2516.719183 0.976031 BFGS: 2825 12:22:19 -2516.720169 0.982272 BFGS: 2826 12:22:21 -2516.722478 0.967790 BFGS: 2827 12:22:23 -2516.727786 0.904295 BFGS: 2828 12:22:25 -2516.739527 1.182266 BFGS: 2829 12:22:28 -2516.759179 1.542351 BFGS: 2830 12:22:30 -2516.780387 1.675177 BFGS: 2831 12:22:31 -2516.802321 1.649014 BFGS: 2832 12:22:32 -2516.822787 1.519689 BFGS: 2833 12:22:33 -2516.841236 1.326485 BFGS: 2834 12:22:33 -2516.857025 1.094827 BFGS: 2835 12:22:34 -2516.869887 0.845028 BFGS: 2836 12:22:35 -2516.879870 0.800506 BFGS: 2837 12:22:36 -2516.886244 0.839596 BFGS: 2838 12:22:37 -2516.889714 0.861813 BFGS: 2839 12:22:38 -2516.890368 0.859858 BFGS: 2840 12:22:38 -2516.890493 0.848032 BFGS: 2841 12:22:40 -2516.890632 0.818436 BFGS: 2842 12:22:40 -2516.890669 0.812267 BFGS: 2843 12:22:41 -2516.890719 0.772900 BFGS: 2844 12:22:42 -2516.890733 0.785507 BFGS: 2845 12:22:43 -2516.890751 0.795647 BFGS: 2846 12:22:44 -2516.890778 0.797746 BFGS: 2847 12:22:45 -2516.890822 0.796555 BFGS: 2848 12:22:47 -2516.890913 0.802726 BFGS: 2849 12:22:48 -2516.891226 0.811114 BFGS: 2850 12:22:50 -2516.891908 0.829001 BFGS: 2851 12:22:52 -2516.893608 0.857210 BFGS: 2852 12:22:54 -2516.895949 0.901005 BFGS: 2853 12:22:55 -2516.898442 0.917306 BFGS: 2854 12:22:56 -2516.901194 0.911006 BFGS: 2855 12:22:57 -2516.904087 0.890243 BFGS: 2856 12:22:58 -2516.907101 0.856156 BFGS: 2857 12:22:59 -2516.910105 0.813884 BFGS: 2858 12:23:00 -2516.913106 0.761247 BFGS: 2859 12:23:00 -2516.916051 0.697755 BFGS: 2860 12:23:01 -2516.918843 0.627785 BFGS: 2861 12:23:02 -2516.921336 0.556089 BFGS: 2862 12:23:03 -2516.923738 0.469688 BFGS: 2863 12:23:05 -2516.925559 0.395035 BFGS: 2864 12:23:07 -2516.927506 0.280513 BFGS: 2865 12:23:10 -2516.928469 0.220909 BFGS: 2866 12:23:12 -2516.929523 0.100298 BFGS: 2867 12:23:15 -2516.929911 0.059844 BFGS: 2868 12:23:18 -2516.930032 0.054741 BFGS: 2869 12:23:22 -2516.930049 0.040468 BFGS: 2870 12:23:26 -2516.930081 0.021454 BFGS: 2871 12:23:29 -2516.930084 0.007401 BFGS: 2872 12:23:31 -2516.930086 0.005682 BFGS: 2873 12:23:33 -2516.930086 0.003515 BFGS: 2874 12:23:35 -2516.930086 0.001425 BFGS: 2875 12:23:38 -2516.930086 0.000689 BFGS: 2876 12:23:41 -2516.930086 0.000469 BFGS: 2877 12:23:44 -2516.930086 0.000195 BFGS: 2878 12:23:47 -2516.930086 0.000068 BFGS: 2879 12:23:49 -2516.930086 0.000033 BFGS: 2880 12:23:52 -2516.930086 0.000012 BFGS: 2881 12:23:53 -2516.930086 0.000004 BFGS: 2882 12:23:55 -2516.930086 0.000002 BFGS: 2883 12:23:56 -2516.930086 0.000001 BFGS: 2884 12:23:58 -2516.930086 0.000001 BFGS: 2885 12:23:59 -2516.930086 0.000000 BFGS: 2886 12:24:02 -2516.930086 0.000000 BFGS: 2887 12:24:03 -2516.930086 0.000000 BFGS: 2888 12:24:04 -2516.930086 0.000000 BFGS: 2889 12:24:06 -2516.930086 0.000000 BFGS: 2890 12:24:08 -2516.930086 0.000000 BFGS: 2891 12:24:09 -2516.930086 0.000000 BFGS: 2892 12:24:11 -2516.930086 0.000000 Minimization converged after 2892 steps. Maximum force component: 9.745577025932485e-09 eV/Angstrom Maximum stress component: 4.5519986515068145e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] basis = [[0.91419054 0.94194331 0.63640582] [0.08580946 0.05805669 0.36359418] [0.71333349 0.43667612 0.12342248] [0.28666651 0.56332388 0.87657752] [0.40555476 0.18339896 0.40168867] [0.59444524 0.81660104 0.59831133] [0.34725882 0.6285036 0.43868213] [0.65274118 0.3714964 0.56131787] [0.88622176 0.68740222 0.41965035] [0.11377824 0.31259778 0.58034965] [0.650859 0.2117086 0.9597628 ] [0.349141 0.7882914 0.0402372 ] [0.32142153 0.0895083 0.95556191] [0.67857847 0.9104917 0.04443809] [0.18099375 0.31958125 0.10914468] [0.81900625 0.68041875 0.89085532] [0.35741805 0.92132009 0.78167422] [0.64258195 0.07867991 0.21832578] [0.08601585 0.483595 0.32637769] [0.91398415 0.516405 0.67362231] [0.57290149 0.07573688 0.26949323] [0.42709851 0.92426312 0.73050677] [0.0726689 0.45539976 0.08818036] [0.9273311 0.54460024 0.91181964] [0.57029859 0.34240543 0.33962623] [0.42970141 0.65759457 0.66037377] [0.87292237 0.71702997 0.81637485] [0.12707763 0.28297003 0.18362515] [0.27892432 0.19943028 0.37235336] [0.72107568 0.80056972 0.62764664] [0.71243281 0.05620625 0.26809476] [0.28756719 0.94379375 0.73190524] [0.23213644 0.21367525 0.24392584] [0.76786356 0.78632475 0.75607416] [0.66865783 0.27227535 0.24222668] [0.33134217 0.72772465 0.75777332] [0.95976731 0.35417181 0.78219234] [0.04023269 0.64582819 0.21780766] [0.63095113 0.85069694 0.11788464] [0.36904887 0.14930306 0.88211536] [0.16348083 0.49315702 0.55524479] [0.83651917 0.50684298 0.44475521] [0.78415299 0.84855859 0.05796599] [0.21584701 0.15144141 0.94203401] [0.81059411 0.58600471 0.16227766] [0.18940589 0.41399529 0.83772234] [0.06471968 0.92433469 0.74972936] [0.93528032 0.07566531 0.25027064] [0.56892601 0.2005127 0.57689957] [0.43107399 0.7994873 0.42310043] [0.20351705 0.50306652 0.24049651] [0.79648295 0.49693348 0.75950349] [0.51364194 0.16407878 0.99335703] [0.48635806 0.83592122 0.00664297] [0.10039975 0.1734046 0.94637368] [0.89960025 0.8265954 0.05362632]] cellpar = Cell([[8.109813420207859, 3.251259302497529, 0.23763641956608822], [2.260802662577462, 3.172558725474929, 0.9597892957959703], [1.6259991432870193, -2.0159413214869377, 1.8880396611202412]]) forces = [[-1.25360495e-10 -4.04655717e-09 6.31389382e-10] [ 1.25360495e-10 4.04655717e-09 -6.31389382e-10] [ 2.89465854e-09 -2.51995099e-09 3.16860878e-09] [-2.89465854e-09 2.51995099e-09 -3.16860878e-09] [ 2.37924325e-10 2.56522083e-09 4.61618373e-11] [-2.37924325e-10 -2.56522083e-09 -4.61618373e-11] [ 3.90413690e-09 4.40730512e-09 3.61792059e-10] [-3.90413690e-09 -4.40730512e-09 -3.61792059e-10] [-2.42070679e-09 7.31861855e-10 2.66396317e-10] [ 2.42070679e-09 -7.31861855e-10 -2.66396317e-10] [ 1.24588389e-09 -2.85930172e-09 -7.29783437e-09] [-1.24588389e-09 2.85930172e-09 7.29783437e-09] [-7.29756186e-09 4.49040293e-10 -5.12282473e-09] [ 7.29756186e-09 -4.49040293e-10 5.12282473e-09] [-7.52350789e-10 2.43322771e-09 -6.96756904e-09] [ 7.52350789e-10 -2.43322771e-09 6.96756904e-09] [-1.21221633e-09 3.32560964e-09 7.80336734e-09] [ 1.21221633e-09 -3.32560964e-09 -7.80336734e-09] [ 1.03238951e-09 -2.38794174e-09 4.79621679e-10] [-1.03238951e-09 2.38794174e-09 -4.79621679e-10] [-1.82275848e-09 -1.18579048e-09 -1.20596725e-09] [ 1.82275848e-09 1.18579048e-09 1.20596725e-09] [ 9.34584994e-10 2.48657697e-09 -2.55032548e-09] [-9.34584994e-10 -2.48657697e-09 2.55032548e-09] [-1.07048262e-09 1.91142087e-09 9.74557703e-09] [ 1.07048262e-09 -1.91142087e-09 -9.74557703e-09] [-4.45165935e-09 -8.87657757e-10 5.58900672e-10] [ 4.45165935e-09 8.87657757e-10 -5.58900672e-10] [-1.02525671e-09 -1.94981097e-09 -1.60201575e-09] [ 1.02525671e-09 1.94981097e-09 1.60201575e-09] [-5.81927898e-10 3.57087216e-09 -4.54001984e-09] [ 5.81927898e-10 -3.57087216e-09 4.54001984e-09] [-3.63066542e-09 1.09428039e-09 -1.30962495e-09] [ 3.63066542e-09 -1.09428039e-09 1.30962495e-09] [ 4.90488642e-10 -5.06945316e-09 -2.13706530e-09] [-4.90488642e-10 5.06945316e-09 2.13706530e-09] [-1.88659509e-09 2.04799276e-09 -1.16236276e-09] [ 1.88659509e-09 -2.04799276e-09 1.16236276e-09] [ 4.56467258e-10 1.03762036e-09 -4.06145471e-10] [-4.56467258e-10 -1.03762036e-09 4.06145471e-10] [ 1.66023761e-09 1.42551187e-10 2.71591369e-09] [-1.66023761e-09 -1.42551187e-10 -2.71591369e-09] [-2.71469439e-09 -9.94504729e-10 1.51840657e-09] [ 2.71469439e-09 9.94504729e-10 -1.51840657e-09] [-5.89574502e-09 7.15035510e-09 -1.99561958e-09] [ 5.89574502e-09 -7.15035510e-09 1.99561958e-09] [ 1.27306896e-09 -3.80821418e-09 3.94032236e-09] [-1.27306896e-09 3.80821418e-09 -3.94032236e-09] [-1.58567034e-09 2.40205109e-09 5.12145951e-09] [ 1.58567034e-09 -2.40205109e-09 -5.12145951e-09] [ 3.61714059e-09 -8.45239640e-10 -1.38440255e-09] [-3.61714059e-09 8.45239640e-10 1.38440255e-09] [ 8.11380969e-10 -3.21143803e-09 -3.18230752e-10] [-8.11380969e-10 3.21143803e-09 3.18230752e-10] [ 1.55581962e-09 7.84388043e-10 -1.09109680e-09] [-1.55581962e-09 -7.84388043e-10 1.09109680e-09]] stress = [ 1.97307511e-11 4.55199865e-10 2.87436027e-10 -1.59991926e-10 2.11186166e-10 -1.22093486e-10] energy per atom = -44.94518011591413 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0