element(s): ['B', 'H', 'N', 'O'] AFLOW prototype label: A5B12CD12_oC120_41_a2b_6b_a_6b Parameter names: ['a', 'b/a', 'c/a', 'z1', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.4067', '0.95436016', '0.82870594', '0.39876908', '0.97449841', '0.18180216', '0.90024415', '0.30402939', '0.20076487', '0.054051406', '0.48492921', '0.32531763', '0.82371502', '0.22387728', '0.24616773', '0.18400431', '0.62637999', '0.99944979', '0.23975747', '0.25623079', '0.99016096', '0.85585628', '0.65301806', '0.46722276', '0.93246638', '0.40811547', '0.56701956', '0.96318859', '0.53504345', '0.062191834', '0.90968414', '0.3067329', '0.081827238', '0.068867598', '0.49147771', '0.25179518', '0.97180429', '0.39102141', '0.2370822', '0.81856129', '0.21543342', '0.27885465', '0.1157803', '0.56882685', '0.03120198', '0.82306193', '0.73720033'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0. 0. 0.39876908] [0.18180216 0.40024415 0.80402939] [0.20076487 0.55405141 0.98492921] [0.32531763 0.32371502 0.72387728] [0.24616773 0.68400431 0.12637999] [0.99944979 0.73975747 0.75623079] [0.99016096 0.35585628 0.15301806] [0.46722276 0.43246638 0.90811547] [0.56701956 0.46318859 0.03504345] [0. 0. 0.97449841] [0.06219183 0.40968414 0.8067329 ] [0.08182724 0.5688676 0.99147771] [0.25179518 0.47180429 0.89102141] [0.2370822 0.31856129 0.71543342] [0.27885465 0.6157803 0.06882685] [0.03120198 0.32306193 0.23720033]] spacegroup = 41 cell = [[11.4067, 0, 0], [0, 10.8861, 0], [0, 0, 9.4528]] ========================================= Step Time Energy fmax BFGS: 0 18:43:57 -475.150404 51.6747 BFGS: 1 18:44:00 -536.283391 33.4759 BFGS: 2 18:44:02 -555.228513 19.8865 BFGS: 3 18:44:03 -566.773167 22.7947 BFGS: 4 18:44:05 -577.214170 13.4307 BFGS: 5 18:44:09 -577.144189 29.0609 BFGS: 6 18:44:14 -581.775628 24.0995 BFGS: 7 18:44:18 -584.907731 8.9601 BFGS: 8 18:44:26 -579.632334 45.8371 BFGS: 9 18:44:30 -579.920335 29.0506 BFGS: 10 18:44:39 -584.010389 10.9243 BFGS: 11 18:44:52 -588.977778 8.3743 BFGS: 12 18:45:05 -583.604027 23.7587 BFGS: 13 18:45:13 -590.273451 14.7012 BFGS: 14 18:45:18 -595.008505 5.8284 BFGS: 15 18:45:22 -597.321083 9.0351 BFGS: 16 18:45:26 -600.702336 6.8987 BFGS: 17 18:45:30 -604.535135 7.0413 BFGS: 18 18:45:32 -607.915417 8.1341 BFGS: 19 18:45:37 -618.504667 8.8820 BFGS: 20 18:45:41 -625.988402 8.0953 BFGS: 21 18:45:41 -637.260671 8.2145 BFGS: 22 18:45:43 -641.831414 17.0892 BFGS: 23 18:45:45 -646.742384 16.2517 BFGS: 24 18:45:45 -651.461638 15.2303 BFGS: 25 18:45:48 -656.150601 14.0722 BFGS: 26 18:45:49 -660.777924 12.6467 BFGS: 27 18:45:51 -665.268142 11.2914 BFGS: 28 18:45:54 -669.506954 14.6936 BFGS: 29 18:45:56 -673.203871 17.6190 BFGS: 30 18:45:58 -676.241069 19.4828 BFGS: 31 18:46:00 -679.051570 21.6869 BFGS: 32 18:46:03 -681.920331 22.9216 BFGS: 33 18:46:04 -684.944950 23.7010 BFGS: 34 18:46:07 -688.005745 24.1357 BFGS: 35 18:46:12 -691.097312 24.3293 BFGS: 36 18:46:15 -694.168027 24.3756 BFGS: 37 18:46:16 -697.266530 24.3225 BFGS: 38 18:46:19 -700.243039 23.8886 BFGS: 39 18:46:23 -703.289356 23.7049 BFGS: 40 18:46:24 -706.135864 22.7829 BFGS: 41 18:46:25 -709.033079 22.1385 BFGS: 42 18:46:25 -711.869093 21.0652 BFGS: 43 18:46:26 -714.788860 20.1841 BFGS: 44 18:46:27 -717.719401 19.0764 BFGS: 45 18:46:28 -720.660786 17.9383 BFGS: 46 18:46:30 -723.589394 16.7341 BFGS: 47 18:46:30 -726.494715 15.4960 BFGS: 48 18:46:31 -729.378287 16.7024 BFGS: 49 18:46:32 -732.204853 20.4471 BFGS: 50 18:46:32 -735.035460 23.7623 BFGS: 51 18:46:33 -737.747538 27.9688 BFGS: 52 18:46:34 -740.439159 30.8340 BFGS: 53 18:46:36 -742.981277 34.3399 BFGS: 54 18:46:38 -745.511212 35.5366 BFGS: 55 18:46:40 -747.886158 37.4533 BFGS: 56 18:46:45 -750.343785 36.6320 BFGS: 57 18:46:47 -752.917046 35.8956 BFGS: 58 18:46:48 -755.773447 34.0272 BFGS: 59 18:46:49 -758.886128 31.7976 BFGS: 60 18:46:50 -762.176606 29.2784 BFGS: 61 18:46:51 -765.596977 26.4267 BFGS: 62 18:46:52 -769.088850 23.4468 BFGS: 63 18:46:54 -772.642620 21.7443 BFGS: 64 18:46:57 -776.222401 25.8006 BFGS: 65 18:46:59 -779.832674 30.0391 BFGS: 66 18:47:00 -783.449532 34.0023 BFGS: 67 18:47:01 -787.074033 37.7565 BFGS: 68 18:47:03 -790.660009 40.1205 BFGS: 69 18:47:05 -794.226138 42.3573 BFGS: 70 18:47:08 -797.779428 41.9261 BFGS: 71 18:47:12 -801.287206 42.6745 BFGS: 72 18:47:17 -804.852326 41.7191 BFGS: 73 18:47:19 -808.374856 41.2421 BFGS: 74 18:47:21 -811.946846 40.3079 BFGS: 75 18:47:23 -815.507405 39.4212 BFGS: 76 18:47:24 -819.085770 38.4235 BFGS: 77 18:47:25 -822.647742 37.4894 BFGS: 78 18:47:29 -826.201319 36.6288 BFGS: 79 18:47:30 -829.739266 35.8687 BFGS: 80 18:47:32 -833.259469 35.2786 BFGS: 81 18:47:33 -836.780845 34.7661 BFGS: 82 18:47:38 -840.287600 34.4619 BFGS: 83 18:47:43 -843.825528 34.1351 BFGS: 84 18:47:46 -847.330150 34.1088 BFGS: 85 18:47:48 -850.905775 33.8668 BFGS: 86 18:47:50 -854.420964 34.0058 BFGS: 87 18:47:52 -858.014532 33.7326 BFGS: 88 18:47:53 -861.522232 33.7794 BFGS: 89 18:47:55 -865.084376 33.2923 BFGS: 90 18:47:57 -868.544455 33.0128 BFGS: 91 18:47:59 -872.028758 32.2615 BFGS: 92 18:48:02 -875.454191 31.6833 BFGS: 93 18:48:04 -878.909175 30.8920 BFGS: 94 18:48:07 -882.359329 30.1760 BFGS: 95 18:48:08 -885.824392 29.4365 BFGS: 96 18:48:09 -889.292698 28.7988 BFGS: 97 18:48:11 -892.763153 28.3251 BFGS: 98 18:48:11 -896.234742 28.1755 BFGS: 99 18:48:12 -899.703656 28.5272 BFGS: 100 18:48:13 -903.180795 29.5178 BFGS: 101 18:48:20 -906.658004 31.3267 BFGS: 102 18:48:23 -910.148815 33.9391 BFGS: 103 18:48:25 -913.620740 37.3382 BFGS: 104 18:48:29 -917.088575 41.2382 BFGS: 105 18:48:33 -920.536354 45.2704 BFGS: 106 18:48:35 -924.017371 49.1730 BFGS: 107 18:48:39 -927.536565 52.8768 BFGS: 108 18:48:41 -931.106009 56.4550 BFGS: 109 18:48:44 -934.688827 59.8629 BFGS: 110 18:48:45 -938.284577 62.9067 BFGS: 111 18:48:47 -941.874993 65.5297 BFGS: 112 18:48:48 -945.464747 67.7327 BFGS: 113 18:48:57 -949.065307 69.5677 BFGS: 114 18:48:58 -952.705459 71.0229 BFGS: 115 18:48:59 -956.386159 72.1483 BFGS: 116 18:49:00 -960.075123 72.9067 BFGS: 117 18:49:01 -963.783383 73.0499 BFGS: 118 18:49:02 -967.474162 72.8211 BFGS: 119 18:49:05 -971.174319 71.8806 BFGS: 120 18:49:07 -974.841517 70.6070 BFGS: 121 18:49:09 -978.504291 68.5078 BFGS: 122 18:49:10 -982.136023 65.8871 BFGS: 123 18:49:11 -985.766788 65.0197 BFGS: 124 18:49:13 -989.449448 71.3633 BFGS: 125 18:49:15 -993.173096 76.1002 BFGS: 126 18:49:16 -996.921246 79.7613 BFGS: 127 18:49:19 -1000.695299 82.2223 BFGS: 128 18:49:20 -1004.472878 82.4034 BFGS: 129 18:49:20 -1008.202064 84.3410 BFGS: 130 18:49:20 -1012.042576 83.7507 BFGS: 131 18:49:21 -1015.953053 84.9644 BFGS: 132 18:49:22 -1019.920376 84.7683 BFGS: 133 18:49:23 -1023.956713 84.5987 BFGS: 134 18:49:25 -1027.999982 84.2658 BFGS: 135 18:49:27 -1032.030448 83.4442 BFGS: 136 18:49:29 -1036.052916 82.2532 BFGS: 137 18:49:31 -1039.986886 81.4016 BFGS: 138 18:49:32 -1043.951068 79.2558 BFGS: 139 18:49:33 -1047.828669 77.9686 BFGS: 140 18:49:33 -1051.678968 76.0205 BFGS: 141 18:49:34 -1055.529654 74.4505 BFGS: 142 18:49:36 -1059.359801 72.7264 BFGS: 143 18:49:37 -1063.188158 71.0145 BFGS: 144 18:49:39 -1066.988990 69.3124 BFGS: 145 18:49:40 -1070.785308 70.7125 BFGS: 146 18:49:41 -1074.559676 74.5561 BFGS: 147 18:49:42 -1078.339777 77.5949 BFGS: 148 18:49:44 -1082.114277 80.8177 BFGS: 149 18:49:45 -1085.906796 83.1599 BFGS: 150 18:49:47 -1089.710255 85.6058 BFGS: 151 18:49:49 -1093.531949 87.2558 BFGS: 152 18:49:50 -1097.367461 88.8422 BFGS: 153 18:49:52 -1101.213119 89.7940 BFGS: 154 18:49:53 -1105.060021 90.5551 BFGS: 155 18:49:55 -1108.906167 90.8538 BFGS: 156 18:49:57 -1112.738021 90.9532 BFGS: 157 18:49:59 -1116.558302 90.7122 BFGS: 158 18:50:01 -1120.344404 90.2659 BFGS: 159 18:50:05 -1124.102769 89.6555 BFGS: 160 18:50:09 -1127.811297 88.6453 BFGS: 161 18:50:16 -1131.454067 87.7158 BFGS: 162 18:50:16 -1135.032847 85.9332 BFGS: 163 18:50:18 -1138.470751 84.6493 BFGS: 164 18:50:19 -1141.843120 81.7312 BFGS: 165 18:50:25 -1144.993824 80.1691 BFGS: 166 18:50:31 -1148.121598 76.5846 BFGS: 167 18:50:39 -1151.074610 74.3245 BFGS: 168 18:50:41 -1154.014013 71.2747 BFGS: 169 18:50:43 -1156.917751 68.4888 BFGS: 170 18:50:46 -1159.826311 65.6859 BFGS: 171 18:50:49 -1162.741673 62.9019 BFGS: 172 18:50:49 -1165.646580 60.2435 BFGS: 173 18:50:49 -1168.542175 57.1770 BFGS: 174 18:50:51 -1171.285552 53.8927 BFGS: 175 18:50:53 -1173.798370 51.0008 BFGS: 176 18:50:55 -1176.232118 48.0350 BFGS: 177 18:50:56 -1178.641725 45.3134 BFGS: 178 18:50:59 -1181.144694 42.9195 BFGS: 179 18:51:02 -1183.662770 40.5299 BFGS: 180 18:51:06 -1186.253082 38.4009 BFGS: 181 18:51:09 -1188.863498 36.4640 BFGS: 182 18:51:11 -1191.504347 34.6127 BFGS: 183 18:51:13 -1194.156299 32.8914 BFGS: 184 18:51:15 -1196.832093 31.2055 BFGS: 185 18:51:17 -1199.545237 29.5932 BFGS: 186 18:51:18 -1202.315751 28.0090 BFGS: 187 18:51:22 -1205.159837 26.4968 BFGS: 188 18:51:24 -1208.087341 24.9929 BFGS: 189 18:51:25 -1211.089472 23.5366 BFGS: 190 18:51:26 -1214.148814 22.0665 BFGS: 191 18:51:28 -1217.243089 20.9060 BFGS: 192 18:51:29 -1220.377986 20.7878 BFGS: 193 18:51:31 -1223.558764 20.8705 BFGS: 194 18:51:31 -1226.792504 20.7178 BFGS: 195 18:51:33 -1230.038292 20.8316 BFGS: 196 18:51:33 -1233.256427 20.6325 BFGS: 197 18:51:34 -1236.340119 20.7749 BFGS: 198 18:51:38 -1239.224579 20.5535 BFGS: 199 18:51:41 -1241.838485 20.6818 BFGS: 200 18:51:43 -1244.239373 20.4776 BFGS: 201 18:51:46 -1246.463010 20.5166 BFGS: 202 18:51:47 -1248.582060 20.3426 BFGS: 203 18:51:49 -1250.614248 20.3062 BFGS: 204 18:51:50 -1252.596363 20.1584 BFGS: 205 18:51:52 -1254.530574 20.0778 BFGS: 206 18:51:53 -1256.436028 19.9472 BFGS: 207 18:51:53 -1258.311031 19.8414 BFGS: 208 18:51:54 -1260.166387 19.7210 BFGS: 209 18:51:55 -1261.998784 19.6026 BFGS: 210 18:51:55 -1263.814783 19.7396 BFGS: 211 18:51:55 -1265.612775 19.9505 BFGS: 212 18:51:56 -1267.395993 20.1175 BFGS: 213 18:51:57 -1269.165061 20.3251 BFGS: 214 18:51:59 -1270.920553 20.4836 BFGS: 215 18:51:59 -1272.665920 20.6770 BFGS: 216 18:52:00 -1274.398961 20.8256 BFGS: 217 18:52:01 -1276.125536 20.9975 BFGS: 218 18:52:02 -1277.840887 21.1345 BFGS: 219 18:52:04 -1279.549230 21.2843 BFGS: 220 18:52:06 -1281.246716 21.4036 BFGS: 221 18:52:08 -1282.936360 21.5279 BFGS: 222 18:52:09 -1284.615961 21.6267 BFGS: 223 18:52:10 -1286.285951 21.7263 BFGS: 224 18:52:13 -1287.944855 21.8046 BFGS: 225 18:52:13 -1289.591893 21.8796 BFGS: 226 18:52:14 -1291.225308 21.9405 BFGS: 227 18:52:15 -1292.845881 21.9915 BFGS: 228 18:52:17 -1294.451806 22.0284 BFGS: 229 18:52:18 -1296.043581 22.0614 BFGS: 230 18:52:20 -1297.618294 22.0807 BFGS: 231 18:52:23 -1299.178495 22.0923 BFGS: 232 18:52:26 -1300.718712 22.0926 BFGS: 233 18:52:28 -1302.244200 22.0866 BFGS: 234 18:52:29 -1303.746295 22.0736 BFGS: 235 18:52:30 -1305.235437 22.0473 BFGS: 236 18:52:31 -1306.695066 22.1809 BFGS: 237 18:52:33 -1308.142092 23.2279 BFGS: 238 18:52:35 -1309.551306 23.9601 BFGS: 239 18:52:36 -1310.945097 25.0256 BFGS: 240 18:52:37 -1312.297915 25.6200 BFGS: 241 18:52:38 -1313.626567 26.6182 BFGS: 242 18:52:40 -1314.918074 27.1130 BFGS: 243 18:52:43 -1316.173377 27.8988 BFGS: 244 18:52:46 -1317.400367 28.3644 BFGS: 245 18:52:47 -1318.585813 28.8788 BFGS: 246 18:52:48 -1319.749804 29.2820 BFGS: 247 18:52:49 -1320.878807 29.6167 BFGS: 248 18:52:51 -1321.989565 29.9128 BFGS: 249 18:52:53 -1323.077355 30.1562 BFGS: 250 18:52:55 -1324.149991 30.3425 BFGS: 251 18:52:58 -1325.210087 30.5545 BFGS: 252 18:52:59 -1326.257555 30.6667 BFGS: 253 18:53:00 -1327.301485 30.8576 BFGS: 254 18:53:01 -1328.336374 30.9405 BFGS: 255 18:53:03 -1329.371546 31.0998 BFGS: 256 18:53:04 -1330.401994 31.1831 BFGS: 257 18:53:06 -1331.435545 31.3192 BFGS: 258 18:53:07 -1332.468075 31.4023 BFGS: 259 18:53:08 -1333.504390 31.5264 BFGS: 260 18:53:10 -1334.541673 31.6107 BFGS: 261 18:53:11 -1335.582742 31.7170 BFGS: 262 18:53:12 -1336.625514 31.8031 BFGS: 263 18:53:14 -1337.671513 31.8954 BFGS: 264 18:53:15 -1338.719300 31.9802 BFGS: 265 18:53:15 -1339.769463 32.0622 BFGS: 266 18:53:17 -1340.820903 32.1432 BFGS: 267 18:53:17 -1341.873872 32.2159 BFGS: 268 18:53:18 -1342.927608 32.2908 BFGS: 269 18:53:19 -1343.982194 32.3549 BFGS: 270 18:53:19 -1345.037252 32.4231 BFGS: 271 18:53:20 -1346.092630 32.4786 BFGS: 272 18:53:20 -1347.148751 32.5409 BFGS: 273 18:53:21 -1348.204706 32.5910 BFGS: 274 18:53:23 -1349.259711 32.6428 BFGS: 275 18:53:25 -1350.314571 32.6829 BFGS: 276 18:53:27 -1351.368190 32.7302 BFGS: 277 18:53:29 -1352.421036 32.7649 BFGS: 278 18:53:31 -1353.472499 32.8045 BFGS: 279 18:53:33 -1354.522927 32.8368 BFGS: 280 18:53:33 -1355.571136 32.8618 BFGS: 281 18:53:35 -1356.618667 32.8927 BFGS: 282 18:53:36 -1357.663811 32.9084 BFGS: 283 18:53:38 -1358.708017 32.9358 BFGS: 284 18:53:40 -1359.749816 32.9469 BFGS: 285 18:53:43 -1360.789845 32.9695 BFGS: 286 18:53:44 -1361.827476 32.9697 BFGS: 287 18:53:45 -1362.863266 32.9918 BFGS: 288 18:53:47 -1363.896704 32.9800 BFGS: 289 18:53:47 -1364.928227 33.0028 BFGS: 290 18:53:49 -1365.957054 32.9769 BFGS: 291 18:53:50 -1366.983987 33.0036 BFGS: 292 18:53:51 -1368.009483 32.9624 BFGS: 293 18:53:52 -1369.032337 32.9887 BFGS: 294 18:53:54 -1370.053366 32.9352 BFGS: 295 18:53:56 -1371.071845 32.9500 BFGS: 296 18:53:56 -1372.089657 32.8981 BFGS: 297 18:53:58 -1373.104875 32.9850 BFGS: 298 18:53:59 -1374.119930 33.2543 BFGS: 299 18:54:00 -1375.132834 33.5071 BFGS: 300 18:54:02 -1376.146630 33.7553 BFGS: 301 18:54:03 -1377.158955 33.9881 BFGS: 302 18:54:05 -1378.172328 34.2116 BFGS: 303 18:54:06 -1379.185536 34.4251 BFGS: 304 18:54:08 -1380.200836 34.6164 BFGS: 305 18:54:09 -1381.217397 34.8026 BFGS: 306 18:54:10 -1382.237530 34.9554 BFGS: 307 18:54:12 -1383.260966 35.1178 BFGS: 308 18:54:12 -1384.289923 35.2321 BFGS: 309 18:54:13 -1385.324640 35.3622 BFGS: 310 18:54:13 -1386.366270 35.4412 BFGS: 311 18:54:16 -1387.415753 35.5312 BFGS: 312 18:54:17 -1388.474401 35.5827 BFGS: 313 18:54:19 -1389.541360 35.6319 BFGS: 314 18:54:20 -1390.618343 35.6551 BFGS: 315 18:54:21 -1391.705084 35.6727 BFGS: 316 18:54:22 -1392.801784 35.6601 BFGS: 317 18:54:23 -1393.906645 35.6423 BFGS: 318 18:54:24 -1395.021274 35.5992 BFGS: 319 18:54:25 -1396.142553 35.5510 BFGS: 320 18:54:29 -1397.273216 35.4799 BFGS: 321 18:54:31 -1398.408656 35.4025 BFGS: 322 18:54:34 -1399.553001 35.3031 BFGS: 323 18:54:35 -1400.700264 35.1966 BFGS: 324 18:54:38 -1401.854688 35.0772 BFGS: 325 18:54:42 -1403.010208 34.9448 BFGS: 326 18:54:43 -1404.170832 34.8010 BFGS: 327 18:54:44 -1405.333532 34.6369 BFGS: 328 18:54:45 -1406.501979 34.4649 BFGS: 329 18:54:46 -1407.672535 34.2714 BFGS: 330 18:54:47 -1408.847942 34.0685 BFGS: 331 18:54:48 -1410.024350 33.8481 BFGS: 332 18:54:50 -1411.204657 33.6130 BFGS: 333 18:54:51 -1412.387770 33.3577 BFGS: 334 18:54:53 -1413.574959 33.0813 BFGS: 335 18:54:54 -1414.768194 32.7885 BFGS: 336 18:54:55 -1415.970132 32.4660 BFGS: 337 18:54:58 -1417.183401 32.1241 BFGS: 338 18:55:00 -1418.412915 31.7452 BFGS: 339 18:55:01 -1419.661070 31.3531 BFGS: 340 18:55:01 -1420.934579 30.9224 BFGS: 341 18:55:03 -1422.231206 30.5001 BFGS: 342 18:55:05 -1423.545726 30.0694 BFGS: 343 18:55:07 -1424.869258 29.6751 BFGS: 344 18:55:08 -1426.193489 29.2905 BFGS: 345 18:55:09 -1427.507848 28.9548 BFGS: 346 18:55:11 -1428.807338 28.6391 BFGS: 347 18:55:13 -1430.084731 28.3799 BFGS: 348 18:55:13 -1431.330018 28.1506 BFGS: 349 18:55:14 -1432.540460 27.9813 BFGS: 350 18:55:15 -1433.711800 27.8443 BFGS: 351 18:55:16 -1434.838446 27.7699 BFGS: 352 18:55:17 -1435.916994 27.7271 BFGS: 353 18:55:19 -1436.943668 27.7509 BFGS: 354 18:55:20 -1437.923962 27.7845 BFGS: 355 18:55:21 -1438.876480 27.8482 BFGS: 356 18:55:23 -1439.823692 27.8644 BFGS: 357 18:55:25 -1440.761551 27.9082 BFGS: 358 18:55:26 -1441.694489 27.9090 BFGS: 359 18:55:29 -1442.618846 27.9429 BFGS: 360 18:55:29 -1443.538846 27.9337 BFGS: 361 18:55:31 -1444.451895 27.9570 BFGS: 362 18:55:33 -1445.360401 27.9414 BFGS: 363 18:55:34 -1446.264148 27.9535 BFGS: 364 18:55:37 -1447.164728 27.9316 BFGS: 365 18:55:38 -1448.061302 27.9305 BFGS: 366 18:55:40 -1448.955337 27.9040 BFGS: 367 18:55:42 -1449.844947 27.8950 BFGS: 368 18:55:43 -1450.732485 27.8628 BFGS: 369 18:55:45 -1451.620597 27.8371 BFGS: 370 18:55:46 -1452.507452 27.7968 BFGS: 371 18:55:47 -1453.393064 27.7628 BFGS: 372 18:55:48 -1454.278675 27.7128 BFGS: 373 18:55:48 -1455.165547 27.6664 BFGS: 374 18:55:48 -1456.054035 27.6029 BFGS: 375 18:55:48 -1456.945870 27.5427 BFGS: 376 18:55:50 -1457.841203 27.4620 BFGS: 377 18:55:52 -1458.743050 27.3831 BFGS: 378 18:55:53 -1459.652720 27.2755 BFGS: 379 18:55:54 -1460.574143 27.1705 BFGS: 380 18:55:56 -1461.509559 27.0232 BFGS: 381 18:55:57 -1462.462461 26.8831 BFGS: 382 18:55:59 -1463.435769 26.6850 BFGS: 383 18:56:02 -1464.428398 26.5032 BFGS: 384 18:56:03 -1465.431904 26.2775 BFGS: 385 18:56:04 -1466.447548 26.0872 BFGS: 386 18:56:05 -1467.467307 25.8593 BFGS: 387 18:56:06 -1468.494986 25.6693 BFGS: 388 18:56:07 -1469.526845 25.4496 BFGS: 389 18:56:08 -1470.566800 25.2640 BFGS: 390 18:56:09 -1471.610422 25.0551 BFGS: 391 18:56:10 -1472.660959 24.8765 BFGS: 392 18:56:11 -1473.714093 24.6818 BFGS: 393 18:56:16 -1474.772258 24.5135 BFGS: 394 18:56:17 -1475.832011 24.3344 BFGS: 395 18:56:17 -1476.894636 24.1798 BFGS: 396 18:56:18 -1477.955603 24.0207 BFGS: 397 18:56:19 -1479.016428 23.8846 BFGS: 398 18:56:20 -1480.071970 23.7433 BFGS: 399 18:56:21 -1481.121587 23.6255 BFGS: 400 18:56:22 -1482.161727 23.5092 BFGS: 401 18:56:23 -1483.188966 23.4176 BFGS: 402 18:56:23 -1484.203862 23.3236 BFGS: 403 18:56:25 -1485.203453 23.2500 BFGS: 404 18:56:26 -1486.184574 23.1850 BFGS: 405 18:56:27 -1487.146292 23.1345 BFGS: 406 18:56:29 -1488.085573 23.0963 BFGS: 407 18:56:31 -1489.001933 23.0693 BFGS: 408 18:56:31 -1489.893775 23.0565 BFGS: 409 18:56:33 -1490.764787 23.0470 BFGS: 410 18:56:35 -1491.615043 23.0526 BFGS: 411 18:56:38 -1492.449270 23.0549 BFGS: 412 18:56:39 -1493.272168 23.0655 BFGS: 413 18:56:42 -1494.088319 23.0663 BFGS: 414 18:56:43 -1494.899642 23.0727 BFGS: 415 18:56:45 -1495.705388 23.0719 BFGS: 416 18:56:46 -1496.510252 23.0718 BFGS: 417 18:56:48 -1497.314983 23.0589 BFGS: 418 18:56:48 -1498.119823 23.0499 BFGS: 419 18:56:49 -1498.926304 23.0272 BFGS: 420 18:56:50 -1499.734527 23.0103 BFGS: 421 18:56:52 -1500.545871 22.9766 BFGS: 422 18:56:53 -1501.361082 22.9467 BFGS: 423 18:56:55 -1502.182940 22.9015 BFGS: 424 18:56:56 -1503.012219 22.8580 BFGS: 425 18:56:57 -1503.844042 22.8036 BFGS: 426 18:56:59 -1504.683907 22.7526 BFGS: 427 18:57:01 -1505.535335 22.6844 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BFGS: 453 18:57:37 -1534.718813 18.3493 BFGS: 454 18:57:39 -1536.000337 18.1651 BFGS: 455 18:57:42 -1537.287047 17.9832 BFGS: 456 18:57:44 -1538.556903 17.8073 BFGS: 457 18:57:45 -1539.808645 17.6358 BFGS: 458 18:57:49 -1541.064901 17.4670 BFGS: 459 18:57:51 -1542.303587 17.5435 BFGS: 460 18:57:53 -1543.540738 17.7187 BFGS: 461 18:57:55 -1544.776042 18.1310 BFGS: 462 18:57:57 -1546.015901 18.5586 BFGS: 463 18:57:58 -1547.260980 19.0017 BFGS: 464 18:58:00 -1548.516061 19.4643 BFGS: 465 18:58:01 -1549.751194 19.9239 BFGS: 466 18:58:01 -1550.996160 20.4027 BFGS: 467 18:58:01 -1552.239454 20.8913 BFGS: 468 18:58:01 -1553.486929 21.3948 BFGS: 469 18:58:04 -1554.741441 21.9142 BFGS: 470 18:58:04 -1555.961825 22.4177 BFGS: 471 18:58:05 -1557.213005 22.9552 BFGS: 472 18:58:07 -1558.482044 23.5154 BFGS: 473 18:58:09 -1559.751815 24.0958 BFGS: 474 18:58:11 -1560.981811 24.6402 BFGS: 475 18:58:13 -1562.241367 25.2193 BFGS: 476 18:58:14 -1563.480945 25.7854 BFGS: 477 18:58:15 -1564.702317 26.3440 BFGS: 478 18:58:16 -1565.917643 26.8993 BFGS: 479 18:58:18 -1567.063800 27.4004 BFGS: 480 18:58:18 -1568.239418 27.9308 BFGS: 481 18:58:19 -1569.363543 28.4163 BFGS: 482 18:58:21 -1570.514003 28.9263 BFGS: 483 18:58:22 -1571.537036 29.3214 BFGS: 484 18:58:22 -1572.473094 29.6521 BFGS: 485 18:58:23 -1573.390568 29.9677 BFGS: 486 18:58:24 -1574.493574 30.4218 BFGS: 487 18:58:24 -1575.904701 31.0949 BFGS: 488 18:58:24 -1577.410780 31.7565 BFGS: 489 18:58:26 -1578.696429 32.2186 BFGS: 490 18:58:28 -1580.052755 32.6532 BFGS: 491 18:58:30 -1581.116159 32.9002 BFGS: 492 18:58:32 -1581.983344 33.0293 BFGS: 493 18:58:34 -1582.802945 33.1357 BFGS: 494 18:58:35 -1583.492917 33.1991 BFGS: 495 18:58:38 -1584.103880 33.2262 BFGS: 496 18:58:40 -1584.757747 33.2657 BFGS: 497 18:58:40 -1585.339499 33.2712 BFGS: 498 18:58:43 -1585.884567 33.2609 BFGS: 499 18:58:47 -1586.422088 33.2441 BFGS: 500 18:58:48 -1586.945523 33.2183 BFGS: 501 18:58:49 -1587.457191 33.1835 BFGS: 502 18:58:51 -1587.957329 33.1395 BFGS: 503 18:58:53 -1588.443510 33.0845 BFGS: 504 18:58:54 -1588.915031 33.0175 BFGS: 505 18:58:56 -1589.372933 32.9384 BFGS: 506 18:58:57 -1589.813360 33.0550 BFGS: 507 18:59:00 -1590.227216 33.1841 BFGS: 508 18:59:01 -1590.633651 33.3044 BFGS: 509 18:59:04 -1591.035097 33.4228 BFGS: 510 18:59:06 -1591.462549 33.5525 BFGS: 511 18:59:08 -1591.949394 33.7244 BFGS: 512 18:59:09 -1592.509878 33.9439 BFGS: 513 18:59:12 -1593.187937 34.2426 BFGS: 514 18:59:13 -1594.096238 34.6798 BFGS: 515 18:59:16 -1595.455736 35.3492 BFGS: 516 18:59:18 -1598.297849 36.7448 BFGS: 517 18:59:19 -1602.135112 38.6010 BFGS: 518 18:59:20 -1604.369067 40.4585 BFGS: 519 18:59:22 -1605.717386 41.8281 BFGS: 520 18:59:23 -1607.111709 44.2463 BFGS: 521 18:59:26 -1608.112275 45.0135 BFGS: 522 18:59:28 -1609.430608 46.1032 BFGS: 523 18:59:29 -1610.943821 46.4358 BFGS: 524 18:59:30 -1612.593928 46.6951 BFGS: 525 18:59:32 -1614.194876 46.6938 BFGS: 526 18:59:33 -1615.809124 46.6391 BFGS: 527 18:59:34 -1617.449586 46.5620 BFGS: 528 18:59:34 -1619.267065 46.5405 BFGS: 529 18:59:36 -1620.904192 46.8090 BFGS: 530 18:59:38 -1622.336044 47.0052 BFGS: 531 18:59:40 -1623.574842 47.1448 BFGS: 532 18:59:42 -1624.652939 47.2457 BFGS: 533 18:59:43 -1625.595663 47.3133 BFGS: 534 18:59:44 -1626.433156 47.3630 BFGS: 535 18:59:46 -1627.186782 47.6680 BFGS: 536 18:59:47 -1627.879196 47.9768 BFGS: 537 18:59:47 -1628.523536 48.2911 BFGS: 538 18:59:48 -1629.133960 48.5982 BFGS: 539 18:59:50 -1629.717128 48.9029 BFGS: 540 18:59:52 -1630.284248 49.1991 BFGS: 541 18:59:53 -1630.845377 49.4943 BFGS: 542 18:59:54 -1631.411146 49.7751 BFGS: 543 18:59:55 -1631.965682 50.0643 BFGS: 544 18:59:55 -1632.519113 50.3446 BFGS: 545 18:59:56 -1633.052426 50.6285 BFGS: 546 18:59:58 -1633.577350 50.9025 BFGS: 547 18:59:58 -1634.087597 51.1718 BFGS: 548 18:59:59 -1634.586218 51.4351 BFGS: 549 19:00:00 -1635.068801 51.6930 BFGS: 550 19:00:02 -1635.540246 51.9621 BFGS: 551 19:00:04 -1635.997863 52.2040 BFGS: 552 19:00:06 -1636.453005 52.4439 BFGS: 553 19:00:08 -1636.898947 52.6820 BFGS: 554 19:00:10 -1637.342581 52.9149 BFGS: 555 19:00:11 -1637.780366 53.1463 BFGS: 556 19:00:12 -1638.216089 53.3744 BFGS: 557 19:00:14 -1638.649823 53.6002 BFGS: 558 19:00:16 -1639.082281 53.8231 BFGS: 559 19:00:18 -1639.514961 54.0433 BFGS: 560 19:00:19 -1639.947437 54.2619 BFGS: 561 19:00:21 -1640.377748 54.4796 BFGS: 562 19:00:22 -1640.809263 54.6989 BFGS: 563 19:00:24 -1641.239122 54.9114 BFGS: 564 19:00:26 -1641.668411 55.1269 BFGS: 565 19:00:28 -1642.095816 55.3405 BFGS: 566 19:00:30 -1642.523911 55.5512 BFGS: 567 19:00:31 -1642.950967 55.7625 BFGS: 568 19:00:33 -1643.378446 55.9718 BFGS: 569 19:00:36 -1643.805241 56.1811 BFGS: 570 19:00:37 -1644.232476 56.3889 BFGS: 571 19:00:38 -1644.659353 56.5964 BFGS: 572 19:00:39 -1645.086748 56.8025 BFGS: 573 19:00:40 -1645.514075 57.0083 BFGS: 574 19:00:41 -1645.942036 57.2129 BFGS: 575 19:00:42 -1646.370349 57.4170 BFGS: 576 19:00:43 -1646.795170 57.6256 BFGS: 577 19:00:44 -1647.225128 57.8257 BFGS: 578 19:00:45 -1647.653389 58.0291 BFGS: 579 19:00:46 -1648.084588 58.2288 BFGS: 580 19:00:46 -1648.515058 58.4302 BFGS: 581 19:00:48 -1648.947982 58.6291 BFGS: 582 19:00:49 -1649.380907 58.8289 BFGS: 583 19:00:50 -1649.815233 59.0266 BFGS: 584 19:00:51 -1650.251220 59.2251 BFGS: 585 19:00:51 -1650.688551 59.4224 BFGS: 586 19:00:53 -1651.127493 59.6195 BFGS: 587 19:00:55 -1651.568064 59.8161 BFGS: 588 19:00:57 -1652.010386 60.0123 BFGS: 589 19:00:58 -1652.454554 60.2080 BFGS: 590 19:00:59 -1652.900656 60.4034 BFGS: 591 19:01:01 -1653.348882 60.5984 BFGS: 592 19:01:03 -1653.796747 60.7928 BFGS: 593 19:01:04 -1654.250410 60.9863 BFGS: 594 19:01:05 -1654.703527 61.1812 BFGS: 595 19:01:06 -1655.161590 61.3740 BFGS: 596 19:01:07 -1655.619936 61.5685 BFGS: 597 19:01:08 -1656.082887 61.7608 BFGS: 598 19:01:09 -1656.546714 61.9549 BFGS: 599 19:01:11 -1657.014991 62.1470 BFGS: 600 19:01:12 -1657.484668 62.3405 BFGS: 601 19:01:13 -1657.956635 62.5349 BFGS: 602 19:01:14 -1658.433276 62.7258 BFGS: 603 19:01:15 -1658.911531 62.9192 BFGS: 604 19:01:15 -1659.394604 63.1105 BFGS: 605 19:01:17 -1659.879544 63.3036 BFGS: 606 19:01:19 -1660.369601 63.4950 BFGS: 607 19:01:20 -1660.861033 63.6876 BFGS: 608 19:01:22 -1661.358127 63.8789 BFGS: 609 19:01:23 -1661.856887 64.0721 BFGS: 610 19:01:24 -1662.361430 64.2636 BFGS: 611 19:01:25 -1662.868251 64.4577 BFGS: 612 19:01:26 -1663.379115 64.6491 BFGS: 613 19:01:27 -1663.893810 64.8429 BFGS: 614 19:01:28 -1664.413405 65.0355 BFGS: 615 19:01:29 -1664.936416 65.2295 BFGS: 616 19:01:30 -1665.464621 65.4228 BFGS: 617 19:01:32 -1665.996217 65.6173 BFGS: 618 19:01:33 -1666.533329 65.8112 BFGS: 619 19:01:35 -1667.070364 66.0064 BFGS: 620 19:01:38 -1667.618673 66.1998 BFGS: 621 19:01:39 -1668.165159 66.3972 BFGS: 622 19:01:41 -1668.723099 66.5904 BFGS: 623 19:01:42 -1669.278602 66.7891 BFGS: 624 19:01:44 -1669.846563 66.9827 BFGS: 625 19:01:45 -1670.411211 67.1827 BFGS: 626 19:01:48 -1670.989356 67.3769 BFGS: 627 19:01:50 -1671.563373 67.5780 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14.0852 BFGS: 2756 20:02:36 -3941.844549 14.5838 BFGS: 2757 20:02:38 -3942.225818 15.1774 BFGS: 2758 20:02:40 -3942.567293 15.5624 BFGS: 2759 20:02:43 -3942.890725 15.8467 BFGS: 2760 20:02:45 -3943.190698 16.0930 BFGS: 2761 20:02:47 -3943.480112 16.1609 BFGS: 2762 20:02:50 -3943.753694 16.2799 BFGS: 2763 20:02:51 -3944.020447 16.2174 BFGS: 2764 20:02:53 -3944.273388 16.2399 BFGS: 2765 20:02:54 -3944.520088 16.0910 BFGS: 2766 20:02:56 -3944.755527 16.0368 BFGS: 2767 20:02:57 -3944.982994 15.8337 BFGS: 2768 20:02:58 -3945.200071 15.7196 BFGS: 2769 20:03:00 -3945.407187 15.4763 BFGS: 2770 20:03:02 -3945.605055 15.3256 BFGS: 2771 20:03:05 -3945.789265 15.0349 BFGS: 2772 20:03:08 -3945.965929 14.8663 BFGS: 2773 20:03:10 -3946.124597 14.5377 BFGS: 2774 20:03:12 -3946.275886 14.3327 BFGS: 2775 20:03:13 -3946.407335 14.0054 BFGS: 2776 20:03:15 -3946.528175 13.7311 BFGS: 2777 20:03:17 -3946.629977 13.7553 BFGS: 2778 20:03:17 -3946.716493 13.6774 BFGS: 2779 20:03:18 -3946.783991 13.7121 BFGS: 2780 20:03:19 -3946.826820 13.4891 BFGS: 2781 20:03:20 -3946.864945 13.6112 BFGS: 2782 20:03:21 -3946.925392 13.2073 BFGS: 2783 20:03:22 -3946.961382 13.5158 BFGS: 2784 20:03:24 -3946.985390 13.3453 BFGS: 2785 20:03:25 -3946.997378 13.4695 BFGS: 2786 20:03:26 -3947.008339 13.5346 BFGS: 2787 20:03:28 -3947.023524 13.5101 BFGS: 2788 20:03:29 -3947.042507 13.6860 BFGS: 2789 20:03:31 -3947.063369 13.6622 BFGS: 2790 20:03:33 -3947.090999 13.7705 BFGS: 2791 20:03:36 -3947.143155 13.7581 BFGS: 2792 20:03:38 -3947.250145 13.8011 BFGS: 2793 20:03:42 -3947.453902 13.7171 BFGS: 2794 20:03:45 -3947.786884 13.7206 BFGS: 2795 20:03:46 -3948.134760 13.7460 BFGS: 2796 20:03:48 -3948.463578 13.9151 BFGS: 2797 20:03:51 -3948.825454 14.0616 BFGS: 2798 20:03:51 -3949.237147 14.2354 BFGS: 2799 20:03:53 -3949.694894 14.3768 BFGS: 2800 20:03:53 -3950.206987 14.5177 BFGS: 2801 20:03:56 -3950.766623 14.6323 BFGS: 2802 20:03:58 -3951.373308 14.7480 BFGS: 2803 20:04:00 -3952.023066 14.8457 BFGS: 2804 20:04:01 -3952.716551 14.9390 BFGS: 2805 20:04:02 -3953.440333 15.0332 BFGS: 2806 20:04:05 -3954.198290 15.1185 BFGS: 2807 20:04:07 -3954.986989 15.1895 BFGS: 2808 20:04:10 -3955.813745 15.2579 BFGS: 2809 20:04:11 -3956.671391 15.3162 BFGS: 2810 20:04:12 -3957.549806 15.3698 BFGS: 2811 20:04:14 -3958.439826 15.4071 BFGS: 2812 20:04:18 -3959.340228 15.4285 BFGS: 2813 20:04:20 -3960.226292 15.4230 BFGS: 2814 20:04:24 -3961.030063 15.3921 BFGS: 2815 20:04:27 -3961.634456 15.3119 BFGS: 2816 20:04:29 -3962.027449 15.1787 BFGS: 2817 20:04:32 -3962.201857 14.9584 BFGS: 2818 20:04:34 -3962.274284 14.8177 BFGS: 2819 20:04:37 -3962.382320 14.5218 BFGS: 2820 20:04:39 -3962.415632 14.5073 BFGS: 2821 20:04:40 -3962.431141 14.5057 BFGS: 2822 20:04:41 -3962.444042 14.6909 BFGS: 2823 20:04:42 -3962.452969 14.7745 BFGS: 2824 20:04:43 -3962.461909 15.0096 BFGS: 2825 20:04:44 -3962.467691 15.1114 BFGS: 2826 20:04:46 -3962.471317 15.1030 BFGS: 2827 20:04:47 -3962.473513 15.1164 BFGS: 2828 20:04:50 -3962.475137 15.0436 BFGS: 2829 20:04:52 -3962.476201 15.0284 BFGS: 2830 20:04:53 -3962.477028 14.9965 BFGS: 2831 20:04:56 -3962.477545 15.0201 BFGS: 2832 20:04:58 -3962.477909 15.0276 BFGS: 2833 20:04:59 -3962.478103 15.0548 BFGS: 2834 20:05:00 -3962.478227 15.0688 BFGS: 2835 20:05:03 -3962.478284 15.0737 BFGS: 2836 20:05:04 -3962.478334 15.0727 BFGS: 2837 20:05:06 -3962.478352 15.0688 BFGS: 2838 20:05:07 -3962.478370 15.0613 BFGS: 2839 20:05:07 -3962.478378 15.0575 BFGS: 2840 20:05:10 -3962.478385 15.0544 BFGS: 2841 20:05:12 -3962.478390 15.0542 BFGS: 2842 20:05:13 -3962.478393 15.0559 BFGS: 2843 20:05:16 -3962.478395 15.0577 BFGS: 2844 20:05:18 -3962.478397 15.0595 BFGS: 2845 20:05:20 -3962.478398 15.0603 BFGS: 2846 20:05:21 -3962.478399 15.0603 BFGS: 2847 20:05:23 -3962.478399 15.0599 BFGS: 2848 20:05:25 -3962.478399 15.0592 BFGS: 2849 20:05:26 -3962.478400 15.0588 BFGS: 2850 20:05:31 -3962.478400 15.0583 BFGS: 2851 20:05:34 -3962.478400 15.0582 BFGS: 2852 20:05:36 -3962.478400 15.0582 BFGS: 2853 20:05:38 -3962.478400 15.0583 BFGS: 2854 20:05:40 -3962.478400 15.0584 BFGS: 2855 20:05:42 -3962.478400 15.0585 BFGS: 2856 20:05:44 -3962.478400 15.0585 BFGS: 2857 20:05:46 -3962.478400 15.0584 BFGS: 2858 20:05:47 -3962.478400 15.0584 BFGS: 2859 20:05:48 -3962.478400 15.0583 BFGS: 2860 20:05:50 -3962.478400 15.0583 BFGS: 2861 20:05:52 -3962.478400 15.0583 BFGS: 2862 20:05:54 -3962.478400 15.0583 BFGS: 2863 20:05:56 -3962.478400 15.0583 BFGS: 2864 20:05:59 -3962.478400 15.0583 BFGS: 2865 20:06:00 -3962.478400 15.0583 BFGS: 2866 20:06:02 -3962.478400 15.0583 BFGS: 2867 20:06:03 -3962.478400 15.0582 BFGS: 2868 20:06:05 -3962.478400 15.0582 BFGS: 2869 20:06:08 -3962.478400 15.0582 BFGS: 2870 20:06:09 -3962.478400 15.0581 BFGS: 2871 20:06:11 -3962.478400 15.0581 BFGS: 2872 20:06:14 -3962.478400 15.0580 BFGS: 2873 20:06:16 -3962.478400 15.0578 BFGS: 2874 20:06:19 -3962.478400 15.0576 BFGS: 2875 20:06:20 -3962.478400 15.0574 BFGS: 2876 20:06:23 -3962.478400 15.0571 BFGS: 2877 20:06:25 -3962.478401 15.0567 BFGS: 2878 20:06:28 -3962.478403 15.0563 BFGS: 2879 20:06:31 -3962.478407 15.0561 BFGS: 2880 20:06:33 -3962.478419 15.0563 BFGS: 2881 20:06:34 -3962.478448 15.0574 BFGS: 2882 20:06:37 -3962.478522 15.0603 BFGS: 2883 20:06:38 -3962.478711 15.0664 BFGS: 2884 20:06:39 -3962.479199 15.0786 BFGS: 2885 20:06:42 -3962.480453 15.1011 BFGS: 2886 20:06:44 -3962.483690 15.1411 BFGS: 2887 20:06:47 -3962.492052 15.2092 BFGS: 2888 20:06:50 -3962.513680 15.3210 BFGS: 2889 20:06:54 -3962.569620 15.4947 BFGS: 2890 20:06:58 -3962.714051 15.7410 BFGS: 2891 20:07:00 -3963.083752 16.0267 BFGS: 2892 20:07:03 -3963.931873 16.1119 BFGS: 2893 20:07:06 -3965.585959 15.5617 BFGS: 2894 20:07:09 -3966.890514 14.8758 BFGS: 2895 20:07:11 -3967.952489 14.2813 BFGS: 2896 20:07:15 -3968.912229 13.7104 BFGS: 2897 20:07:17 -3969.808401 13.1540 BFGS: 2898 20:07:18 -3970.651976 12.5998 BFGS: 2899 20:07:22 -3971.456458 12.0468 BFGS: 2900 20:07:23 -3972.224004 11.4965 BFGS: 2901 20:07:25 -3972.953065 10.9445 BFGS: 2902 20:07:28 -3973.647135 10.3973 BFGS: 2903 20:07:29 -3974.304166 9.8506 BFGS: 2904 20:07:32 -3974.914367 9.3246 BFGS: 2905 20:07:34 -3975.489732 8.8083 BFGS: 2906 20:07:37 -3976.025942 8.3056 BFGS: 2907 20:07:38 -3976.527847 7.8224 BFGS: 2908 20:07:43 -3976.992063 7.3531 BFGS: 2909 20:07:44 -3977.420091 6.9144 BFGS: 2910 20:07:45 -3977.813729 6.4954 BFGS: 2911 20:07:47 -3978.176925 6.1068 BFGS: 2912 20:07:48 -3978.510390 5.7380 BFGS: 2913 20:07:49 -3978.815707 5.4149 BFGS: 2914 20:07:50 -3979.091584 5.0958 BFGS: 2915 20:07:53 -3979.344899 4.8472 BFGS: 2916 20:07:55 -3979.578341 4.5873 BFGS: 2917 20:07:56 -3979.792600 4.4330 BFGS: 2918 20:07:58 -3979.991367 4.4205 BFGS: 2919 20:08:00 -3980.178848 4.4240 BFGS: 2920 20:08:03 -3980.355391 4.4509 BFGS: 2921 20:08:06 -3980.527452 4.4885 BFGS: 2922 20:08:08 -3980.696817 4.5363 BFGS: 2923 20:08:10 -3980.875404 4.5847 BFGS: 2924 20:08:12 -3981.088261 5.7975 BFGS: 2925 20:08:14 -3981.380091 5.3478 BFGS: 2926 20:08:15 -3981.653101 4.9937 BFGS: 2927 20:08:17 -3981.934363 4.5571 BFGS: 2928 20:08:19 -3982.259109 4.5089 BFGS: 2929 20:08:22 -3982.580894 6.2693 BFGS: 2930 20:08:25 -3983.343306 4.2367 BFGS: 2931 20:08:26 -3984.267700 4.2824 BFGS: 2932 20:08:28 -3985.247810 4.4713 BFGS: 2933 20:08:31 -3986.337735 4.7058 BFGS: 2934 20:08:34 -3987.744388 4.9731 BFGS: 2935 20:08:37 -3989.791668 6.2749 BFGS: 2936 20:08:41 -3992.348489 8.1191 BFGS: 2937 20:08:45 -3995.147637 10.0038 BFGS: 2938 20:08:47 -3997.395806 11.9916 BFGS: 2939 20:08:48 -3998.165041 12.1901 BFGS: 2940 20:08:50 -3998.667751 12.3916 BFGS: 2941 20:08:53 -3999.038473 12.5068 BFGS: 2942 20:08:55 -3999.327424 12.2868 BFGS: 2943 20:08:57 -3999.547086 12.0431 BFGS: 2944 20:09:00 -3999.719140 11.9080 BFGS: 2945 20:09:01 -3999.855157 11.4895 BFGS: 2946 20:09:05 -3999.972795 11.4704 BFGS: 2947 20:09:07 -4000.086291 11.2639 BFGS: 2948 20:09:11 -4000.209541 11.1605 BFGS: 2949 20:09:12 -4000.348804 11.0637 BFGS: 2950 20:09:14 -4000.503193 10.8348 BFGS: 2951 20:09:16 -4000.677313 10.6155 BFGS: 2952 20:09:19 -4000.850417 9.9460 BFGS: 2953 20:09:21 -4000.978677 9.9500 BFGS: 2954 20:09:24 -4001.053178 9.5849 BFGS: 2955 20:09:26 -4001.106353 9.5656 BFGS: 2956 20:09:28 -4001.132451 10.2191 BFGS: 2957 20:09:29 -4001.150783 9.8141 BFGS: 2958 20:09:32 -4001.162189 9.7262 BFGS: 2959 20:09:33 -4001.167991 9.6490 BFGS: 2960 20:09:36 -4001.171039 9.6955 BFGS: 2961 20:09:37 -4001.173235 9.7555 BFGS: 2962 20:09:39 -4001.174812 9.9093 BFGS: 2963 20:09:41 -4001.176011 9.9984 BFGS: 2964 20:09:43 -4001.176596 10.0903 BFGS: 2965 20:09:46 -4001.176892 10.1123 BFGS: 2966 20:09:47 -4001.177025 10.1225 BFGS: 2967 20:09:49 -4001.177093 10.1273 BFGS: 2968 20:09:50 -4001.177115 10.1269 BFGS: 2969 20:09:52 -4001.177144 10.1274 BFGS: 2970 20:09:54 -4001.177154 10.1265 BFGS: 2971 20:09:56 -4001.177194 10.1247 BFGS: 2972 20:09:58 -4001.177263 10.1223 BFGS: 2973 20:10:00 -4001.177455 10.1187 BFGS: 2974 20:10:02 -4001.177906 10.1121 BFGS: 2975 20:10:04 -4001.179065 10.0997 BFGS: 2976 20:10:05 -4001.181963 10.0760 BFGS: 2977 20:10:07 -4001.189300 10.0275 BFGS: 2978 20:10:09 -4001.207747 9.9331 BFGS: 2979 20:10:10 -4001.253983 9.7350 BFGS: 2980 20:10:11 -4001.368077 9.3367 BFGS: 2981 20:10:12 -4001.638388 8.5117 BFGS: 2982 20:10:13 -4002.136269 7.4517 BFGS: 2983 20:10:15 -4002.810112 7.1067 BFGS: 2984 20:10:16 -4003.691992 6.4157 BFGS: 2985 20:10:19 -4004.796586 5.5556 BFGS: 2986 20:10:22 -4006.104749 5.4693 BFGS: 2987 20:10:25 -4006.740969 5.1973 BFGS: 2988 20:10:28 -4006.885651 4.8306 BFGS: 2989 20:10:31 -4006.969151 4.4900 BFGS: 2990 20:10:33 -4006.987498 4.4573 BFGS: 2991 20:10:36 -4007.000961 4.5504 BFGS: 2992 20:10:39 -4007.004339 4.5917 BFGS: 2993 20:10:43 -4007.006745 4.7057 BFGS: 2994 20:10:45 -4007.006938 4.6978 BFGS: 2995 20:10:48 -4007.007057 4.6923 BFGS: 2996 20:10:49 -4007.007123 4.6890 BFGS: 2997 20:10:50 -4007.007162 4.6873 BFGS: 2998 20:10:53 -4007.007183 4.6893 BFGS: 2999 20:10:55 -4007.007193 4.6914 BFGS: 3000 20:10:58 -4007.007198 4.6939 BFGS: 3001 20:11:00 -4007.007200 4.6960 BFGS: 3002 20:11:01 -4007.007201 4.6967 BFGS: 3003 20:11:02 -4007.007202 4.6980 BFGS: 3004 20:11:04 -4007.007204 4.6988 BFGS: 3005 20:11:06 -4007.007208 4.6999 BFGS: 3006 20:11:09 -4007.007218 4.7011 BFGS: 3007 20:11:11 -4007.007245 4.7026 BFGS: 3008 20:11:13 -4007.007313 4.7047 BFGS: 3009 20:11:14 -4007.007492 4.7077 BFGS: 3010 20:11:15 -4007.007958 4.7119 BFGS: 3011 20:11:18 -4007.009176 4.7176 BFGS: 3012 20:11:21 -4007.012361 4.7248 BFGS: 3013 20:11:22 -4007.020694 4.7303 BFGS: 3014 20:11:24 -4007.042471 4.7302 BFGS: 3015 20:11:26 -4007.095401 4.6809 BFGS: 3016 20:11:28 -4007.237579 5.1469 BFGS: 3017 20:11:30 -4007.555848 6.2573 BFGS: 3018 20:11:32 -4007.957876 6.4745 BFGS: 3019 20:11:33 -4008.392930 5.9196 BFGS: 3020 20:11:35 -4008.828690 4.7782 BFGS: 3021 20:11:37 -4009.208210 3.1407 BFGS: 3022 20:11:40 -4009.454468 1.2344 BFGS: 3023 20:11:43 -4009.490664 0.9852 BFGS: 3024 20:11:45 -4009.492993 0.9308 BFGS: 3025 20:11:47 -4009.493588 0.9037 BFGS: 3026 20:11:50 -4009.493685 0.8994 BFGS: 3027 20:11:54 -4009.493943 0.8925 BFGS: 3028 20:11:56 -4009.494255 0.8882 BFGS: 3029 20:11:58 -4009.495411 0.8815 BFGS: 3030 20:12:00 -4009.498082 0.8719 BFGS: 3031 20:12:03 -4009.505168 0.8514 BFGS: 3032 20:12:04 -4009.521689 0.9153 BFGS: 3033 20:12:06 -4009.558675 0.9290 BFGS: 3034 20:12:09 -4009.619040 0.7892 BFGS: 3035 20:12:10 -4009.677454 0.5143 BFGS: 3036 20:12:11 -4009.700810 0.2167 BFGS: 3037 20:12:13 -4009.704286 0.1513 BFGS: 3038 20:12:15 -4009.704460 0.1427 BFGS: 3039 20:12:19 -4009.704468 0.1424 BFGS: 3040 20:12:21 -4009.704470 0.1424 BFGS: 3041 20:12:23 -4009.704472 0.1427 BFGS: 3042 20:12:24 -4009.704472 0.1429 BFGS: 3043 20:12:25 -4009.704472 0.1431 BFGS: 3044 20:12:26 -4009.704472 0.1431 BFGS: 3045 20:12:28 -4009.704473 0.1431 BFGS: 3046 20:12:29 -4009.704474 0.1432 BFGS: 3047 20:12:32 -4009.704475 0.1434 BFGS: 3048 20:12:33 -4009.704480 0.1437 BFGS: 3049 20:12:35 -4009.704492 0.1440 BFGS: 3050 20:12:38 -4009.704523 0.1443 BFGS: 3051 20:12:40 -4009.704602 0.1439 BFGS: 3052 20:12:42 -4009.704803 0.1412 BFGS: 3053 20:12:44 -4009.705286 0.1320 BFGS: 3054 20:12:46 -4009.706306 0.1414 BFGS: 3055 20:12:49 -4009.707934 0.1345 BFGS: 3056 20:12:51 -4009.709391 0.0867 BFGS: 3057 20:12:53 -4009.709929 0.0316 BFGS: 3058 20:12:56 -4009.710000 0.0037 BFGS: 3059 20:12:59 -4009.710002 0.0006 BFGS: 3060 20:13:01 -4009.710002 0.0003 BFGS: 3061 20:13:03 -4009.710002 0.0001 BFGS: 3062 20:13:05 -4009.710002 0.0000 BFGS: 3063 20:13:07 -4009.710002 0.0000 BFGS: 3064 20:13:10 -4009.710002 0.0000 BFGS: 3065 20:13:12 -4009.710002 0.0000 BFGS: 3066 20:13:14 -4009.710002 0.0000 BFGS: 3067 20:13:16 -4009.710002 0.0000 BFGS: 3068 20:13:19 -4009.710002 0.0000 BFGS: 3069 20:13:21 -4009.710002 0.0000 Minimization converged after 3069 steps. Maximum force component: 1.689522778949013e-08 eV/Angstrom Maximum stress component: 3.694251348688461e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', '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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', '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', '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 = [[0. 0. 0.97534984] [0.5 0.5 0.97534984] [0. 0.5 0.47534984] [0.5 0. 0.47534984] [0.50378474 0.2704366 0.48365176] [0.49621526 0.7295634 0.48365176] [0.00378474 0.2295634 0.48365176] [0.99621526 0.7704366 0.48365176] [0.50378474 0.7704366 0.98365176] [0.49621526 0.2295634 0.98365176] [0.00378474 0.7295634 0.98365176] [0.99621526 0.2704366 0.98365176] [0.24918721 0.25310596 0.72921764] [0.75081279 0.74689404 0.72921764] [0.74918721 0.24689404 0.72921764] [0.25081279 0.75310596 0.72921764] [0.24918721 0.75310596 0.22921764] [0.75081279 0.24689404 0.22921764] [0.74918721 0.74689404 0.22921764] [0.25081279 0.25310596 0.22921764] [0.47235681 0.40086104 0.60254571] [0.52764319 0.59913896 0.60254571] [0.97235681 0.09913896 0.60254571] [0.02764319 0.90086104 0.60254571] [0.47235681 0.90086104 0.10254571] [0.52764319 0.09913896 0.10254571] [0.97235681 0.59913896 0.10254571] [0.02764319 0.40086104 0.10254571] [0.07469823 0.4952108 0.68417645] [0.92530177 0.5047892 0.68417645] [0.57469823 0.0047892 0.68417645] [0.42530177 0.9952108 0.68417645] [0.07469823 0.9952108 0.18417645] [0.92530177 0.0047892 0.18417645] [0.57469823 0.5047892 0.18417645] [0.42530177 0.4952108 0.18417645] [0.06045087 0.52379384 0.79369284] [0.93954913 0.47620616 0.79369284] [0.56045087 0.97620616 0.79369284] [0.43954913 0.02379384 0.79369284] [0.06045087 0.02379384 0.29369284] [0.93954913 0.97620616 0.29369284] [0.56045087 0.47620616 0.29369284] [0.43954913 0.52379384 0.29369284] [0.89160382 0.53920466 0.15897146] [0.10839618 0.46079534 0.15897146] [0.39160382 0.96079534 0.15897146] [0.60839618 0.03920466 0.15897146] [0.89160382 0.03920466 0.65897146] [0.10839618 0.96079534 0.65897146] [0.39160382 0.46079534 0.65897146] [0.60839618 0.53920466 0.65897146] [0.53127218 0.46493477 0.66345622] [0.46872782 0.53506523 0.66345622] [0.03127218 0.03506523 0.66345622] [0.96872782 0.96493477 0.66345622] [0.53127218 0.96493477 0.16345622] [0.46872782 0.03506523 0.16345622] [0.03127218 0.53506523 0.16345622] [0.96872782 0.46493477 0.16345622] [0.57187216 0.50244249 0.76186426] [0.42812784 0.49755751 0.76186426] [0.07187216 0.99755751 0.76186426] [0.92812784 0.00244249 0.76186426] [0.57187216 0.00244249 0.26186426] [0.42812784 0.99755751 0.26186426] [0.07187216 0.49755751 0.26186426] [0.92812784 0.50244249 0.26186426] [0. 0. 0.47726088] [0.5 0.5 0.47726088] [0. 0.5 0.97726088] [0.5 0. 0.97726088] [0.25521501 0.39617616 0.54891543] [0.74478499 0.60382384 0.54891543] [0.75521501 0.10382384 0.54891543] [0.24478499 0.89617616 0.54891543] [0.25521501 0.89617616 0.04891543] [0.74478499 0.10382384 0.04891543] [0.75521501 0.60382384 0.04891543] [0.24478499 0.39617616 0.04891543] [0.00407598 0.62505355 0.69748901] [0.99592402 0.37494645 0.69748901] [0.50407598 0.87494645 0.69748901] [0.49592402 0.12505355 0.69748901] [0.00407598 0.12505355 0.19748901] [0.99592402 0.87494645 0.19748901] [0.50407598 0.37494645 0.19748901] [0.49592402 0.62505355 0.19748901] [0.27220944 0.59893454 0.38337154] [0.72779056 0.40106546 0.38337154] [0.77220944 0.90106546 0.38337154] [0.22779056 0.09893454 0.38337154] [0.27220944 0.09893454 0.88337154] [0.72779056 0.90106546 0.88337154] [0.77220944 0.40106546 0.88337154] [0.22779056 0.59893454 0.88337154] [0.49763307 0.62892018 0.77802311] [0.50236693 0.37107982 0.77802311] [0.99763307 0.87107982 0.77802311] [0.00236693 0.12892018 0.77802311] [0.49763307 0.12892018 0.27802311] [0.50236693 0.87107982 0.27802311] [0.99763307 0.37107982 0.27802311] [0.00236693 0.62892018 0.27802311] [0.26530442 0.56477425 0.63169882] [0.73469558 0.43522575 0.63169882] [0.76530442 0.93522575 0.63169882] [0.23469558 0.06477425 0.63169882] [0.26530442 0.06477425 0.13169882] [0.73469558 0.93522575 0.13169882] [0.76530442 0.43522575 0.13169882] [0.23469558 0.56477425 0.13169882] [0.26731996 0.44123716 0.30257943] [0.73268004 0.55876284 0.30257943] [0.76731996 0.05876284 0.30257943] [0.23268004 0.94123716 0.30257943] [0.26731996 0.94123716 0.80257943] [0.73268004 0.05876284 0.80257943] [0.76731996 0.55876284 0.80257943] [0.23268004 0.44123716 0.80257943]] cellpar = Cell([4.239837153311435, 7.45030050468046, 5.029833307443337]) forces = [[ 0.00000000e+00 0.00000000e+00 1.68952278e-08] [ 0.00000000e+00 0.00000000e+00 1.68952278e-08] [ 0.00000000e+00 0.00000000e+00 1.68952278e-08] [ 0.00000000e+00 0.00000000e+00 1.68952278e-08] [ 4.62551823e-09 3.45282603e-09 1.53386150e-09] [-4.62551823e-09 -3.45282603e-09 1.53386150e-09] [ 4.62551823e-09 -3.45282603e-09 1.53386150e-09] [-4.62551823e-09 3.45282603e-09 1.53386150e-09] [ 4.62551823e-09 3.45282603e-09 1.53386150e-09] [-4.62551823e-09 -3.45282603e-09 1.53386150e-09] [ 4.62551823e-09 -3.45282603e-09 1.53386150e-09] [-4.62551823e-09 3.45282603e-09 1.53386150e-09] [-4.95797768e-09 -7.24067853e-09 1.26345607e-09] [ 4.95797768e-09 7.24067853e-09 1.26345607e-09] [-4.95797768e-09 7.24067853e-09 1.26345607e-09] [ 4.95797768e-09 -7.24067853e-09 1.26345607e-09] [-4.95797768e-09 -7.24067853e-09 1.26345607e-09] [ 4.95797768e-09 7.24067853e-09 1.26345607e-09] [-4.95797768e-09 7.24067853e-09 1.26345607e-09] [ 4.95797768e-09 -7.24067853e-09 1.26345607e-09] [-9.74068754e-10 -8.64219008e-09 -2.50150183e-09] [ 9.74068754e-10 8.64219008e-09 -2.50150183e-09] [-9.74068754e-10 8.64219008e-09 -2.50150183e-09] [ 9.74068754e-10 -8.64219008e-09 -2.50150183e-09] [-9.74068754e-10 -8.64219008e-09 -2.50150183e-09] [ 9.74068754e-10 8.64219008e-09 -2.50150183e-09] [-9.74068754e-10 8.64219008e-09 -2.50150183e-09] [ 9.74068754e-10 -8.64219008e-09 -2.50150183e-09] [-3.16251569e-09 1.12158394e-08 -8.70412912e-09] [ 3.16251569e-09 -1.12158394e-08 -8.70412912e-09] [-3.16251569e-09 -1.12158394e-08 -8.70412912e-09] [ 3.16251569e-09 1.12158394e-08 -8.70412912e-09] [-3.16251569e-09 1.12158394e-08 -8.70412912e-09] [ 3.16251569e-09 -1.12158394e-08 -8.70412912e-09] [-3.16251569e-09 -1.12158394e-08 -8.70412912e-09] [ 3.16251569e-09 1.12158394e-08 -8.70412912e-09] [-1.04029262e-10 1.78957533e-11 -3.04462985e-10] [ 1.04029262e-10 -1.78957533e-11 -3.04462985e-10] [-1.04029262e-10 -1.78957533e-11 -3.04462985e-10] [ 1.04029262e-10 1.78957533e-11 -3.04462985e-10] [-1.04029262e-10 1.78957533e-11 -3.04462985e-10] [ 1.04029262e-10 -1.78957533e-11 -3.04462985e-10] [-1.04029262e-10 -1.78957533e-11 -3.04462985e-10] [ 1.04029262e-10 1.78957533e-11 -3.04462985e-10] [-3.21305042e-09 7.98516907e-10 3.62770557e-09] [ 3.21305042e-09 -7.98516907e-10 3.62770557e-09] [-3.21305042e-09 -7.98516907e-10 3.62770557e-09] [ 3.21305042e-09 7.98516907e-10 3.62770557e-09] [-3.21305042e-09 7.98516907e-10 3.62770557e-09] [ 3.21305042e-09 -7.98516907e-10 3.62770557e-09] [-3.21305042e-09 -7.98516907e-10 3.62770557e-09] [ 3.21305042e-09 7.98516907e-10 3.62770557e-09] [ 1.02325202e-09 -1.03751605e-09 4.94303525e-09] [-1.02325202e-09 1.03751605e-09 4.94303525e-09] [ 1.02325202e-09 1.03751605e-09 4.94303525e-09] [-1.02325202e-09 -1.03751605e-09 4.94303525e-09] [ 1.02325202e-09 -1.03751605e-09 4.94303525e-09] [-1.02325202e-09 1.03751605e-09 4.94303525e-09] [ 1.02325202e-09 1.03751605e-09 4.94303525e-09] [-1.02325202e-09 -1.03751605e-09 4.94303525e-09] [ 9.17257398e-09 2.85416183e-09 1.61405515e-10] [-9.17257398e-09 -2.85416183e-09 1.61405515e-10] [ 9.17257398e-09 -2.85416183e-09 1.61405515e-10] [-9.17257398e-09 2.85416183e-09 1.61405515e-10] [ 9.17257398e-09 2.85416183e-09 1.61405515e-10] [-9.17257398e-09 -2.85416183e-09 1.61405515e-10] [ 9.17257398e-09 -2.85416183e-09 1.61405515e-10] [-9.17257398e-09 2.85416183e-09 1.61405515e-10] [ 0.00000000e+00 0.00000000e+00 -1.00279228e-08] [ 0.00000000e+00 0.00000000e+00 -1.00279228e-08] [ 0.00000000e+00 0.00000000e+00 -1.00279228e-08] [ 0.00000000e+00 0.00000000e+00 -1.00279228e-08] [-3.27619665e-09 -8.76941477e-11 -2.08034591e-09] [ 3.27619665e-09 8.76941477e-11 -2.08034591e-09] [-3.27619665e-09 8.76941477e-11 -2.08034591e-09] [ 3.27619665e-09 -8.76941477e-11 -2.08034591e-09] [-3.27619665e-09 -8.76941477e-11 -2.08034591e-09] [ 3.27619665e-09 8.76941477e-11 -2.08034591e-09] [-3.27619665e-09 8.76941477e-11 -2.08034591e-09] [ 3.27619665e-09 -8.76941477e-11 -2.08034591e-09] [-3.85432643e-09 -2.50765295e-09 -1.67980218e-09] [ 3.85432643e-09 2.50765295e-09 -1.67980218e-09] [-3.85432643e-09 2.50765295e-09 -1.67980218e-09] [ 3.85432643e-09 -2.50765295e-09 -1.67980218e-09] [-3.85432643e-09 -2.50765295e-09 -1.67980218e-09] [ 3.85432643e-09 2.50765295e-09 -1.67980218e-09] [-3.85432643e-09 2.50765295e-09 -1.67980218e-09] [ 3.85432643e-09 -2.50765295e-09 -1.67980218e-09] [-3.75024596e-10 4.84553531e-09 8.77794624e-09] [ 3.75024596e-10 -4.84553531e-09 8.77794624e-09] [-3.75024596e-10 -4.84553531e-09 8.77794624e-09] [ 3.75024596e-10 4.84553531e-09 8.77794624e-09] [-3.75024596e-10 4.84553531e-09 8.77794624e-09] [ 3.75024596e-10 -4.84553531e-09 8.77794624e-09] [-3.75024596e-10 -4.84553531e-09 8.77794624e-09] [ 3.75024596e-10 4.84553531e-09 8.77794624e-09] [-6.41839094e-09 -8.32140680e-09 1.61781584e-09] [ 6.41839094e-09 8.32140680e-09 1.61781584e-09] [-6.41839094e-09 8.32140680e-09 1.61781584e-09] [ 6.41839094e-09 -8.32140680e-09 1.61781584e-09] [-6.41839094e-09 -8.32140680e-09 1.61781584e-09] [ 6.41839094e-09 8.32140680e-09 1.61781584e-09] [-6.41839094e-09 8.32140680e-09 1.61781584e-09] [ 6.41839094e-09 -8.32140680e-09 1.61781584e-09] [-8.53311501e-09 1.32238696e-09 -7.22160115e-09] [ 8.53311501e-09 -1.32238696e-09 -7.22160115e-09] [-8.53311501e-09 -1.32238696e-09 -7.22160115e-09] [ 8.53311501e-09 1.32238696e-09 -7.22160115e-09] [-8.53311501e-09 1.32238696e-09 -7.22160115e-09] [ 8.53311501e-09 -1.32238696e-09 -7.22160115e-09] [-8.53311501e-09 -1.32238696e-09 -7.22160115e-09] [ 8.53311501e-09 1.32238696e-09 -7.22160115e-09] [-1.00195330e-09 -1.86114904e-09 -2.86703786e-09] [ 1.00195330e-09 1.86114904e-09 -2.86703786e-09] [-1.00195330e-09 1.86114904e-09 -2.86703786e-09] [ 1.00195330e-09 -1.86114904e-09 -2.86703786e-09] [-1.00195330e-09 -1.86114904e-09 -2.86703786e-09] [ 1.00195330e-09 1.86114904e-09 -2.86703786e-09] [-1.00195330e-09 1.86114904e-09 -2.86703786e-09] [ 1.00195330e-09 -1.86114904e-09 -2.86703786e-09]] stress = [ 4.77553685e-11 -6.06481654e-11 3.69425135e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -33.41425001745365 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0