element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB7C3D3_mP56_14_e_7e_3e_3e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8136', '3.0402507', '3.2950493', '113.4728', '0.39675174', '0.66651523', '0.47916342', '0.10428039', '0.66045336', '0.4131839', '0.44245335', '0.60329512', '0.548319', '0.5945813', '0.65327027', '0.43721708', '0.24504749', '0.79806461', '0.56449138', '0.42009381', '0.84685965', '0.46491128', '0.84156723', '0.88238003', '0.64743497', '0.86251622', '0.74424413', '0.68340178', '0.53715848', '0.93113126', '0.29742321', '0.45306554', '0.78408706', '0.52964748', '0.83984043', '0.79961349', '0.61665105', '0.64088344', '0.82779715', '0.29433792', '0.52381436', '0.0033523262', '0.22153329', '0.44433799', '0.96204833', '0.38110025'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0.4384249 0.66651523 0.91758832] [0.27791259 0.66045336 0.69109649] [0.34581535 0.60329512 0.89413435] [0.72014714 0.65327027 0.15736422] [0.11606473 0.79806461 0.68055611] [0.49027125 0.84685965 0.95518253] [0.54669729 0.88238003 0.19413226] [0.49571266 0.74424413 0.17911444] [0.94231206 0.93113126 0.23973527] [0.39377058 0.78408706 0.92341806] [0.60653833 0.79961349 0.22318938] [0.0522076 0.82779715 0.34654552] [0.08074778 0.00335233 0.30228107] [0.68213749 0.96204833 0.06323774]] spacegroup = 14 cell = [[11.5876, 0, 0], [0, 11.5943, 0], [-11.195396023248, 0, 3.7933747827817]] ========================================= Step Time Energy fmax BFGS: 0 18:39:51 -322.912118 77.5972 BFGS: 1 18:39:51 -344.647947 34.3460 BFGS: 2 18:39:51 -349.785088 35.8949 BFGS: 3 18:39:53 -345.593664 55.6861 BFGS: 4 18:39:53 -342.110299 35.1095 BFGS: 5 18:39:54 -349.807169 22.6710 BFGS: 6 18:39:55 -355.367482 13.3686 BFGS: 7 18:39:57 -354.881765 13.1194 BFGS: 8 18:39:58 -357.239962 16.2539 BFGS: 9 18:39:59 -354.643479 20.9717 BFGS: 10 18:40:00 -351.919777 34.3520 BFGS: 11 18:40:01 -358.178324 24.7238 BFGS: 12 18:40:02 -357.821387 29.9300 BFGS: 13 18:40:03 -363.494611 15.2536 BFGS: 14 18:40:05 -368.696269 8.6665 BFGS: 15 18:40:06 -372.450148 14.4100 BFGS: 16 18:40:07 -376.255041 23.8660 BFGS: 17 18:40:08 -379.317774 43.0235 BFGS: 18 18:40:10 -383.836587 50.7612 BFGS: 19 18:40:10 -387.203563 54.0925 BFGS: 20 18:40:12 -392.451489 45.9731 BFGS: 21 18:40:13 -397.632413 38.1858 BFGS: 22 18:40:14 -402.620872 40.2274 BFGS: 23 18:40:15 -407.451293 47.5309 BFGS: 24 18:40:16 -412.190524 53.5803 BFGS: 25 18:40:17 -416.880138 57.9796 BFGS: 26 18:40:18 -421.778407 60.1163 BFGS: 27 18:40:20 -425.974627 49.2127 BFGS: 28 18:40:21 -430.094275 43.0232 BFGS: 29 18:40:22 -433.893578 38.6624 BFGS: 30 18:40:23 -437.760501 32.9297 BFGS: 31 18:40:25 -441.629053 37.3059 BFGS: 32 18:40:25 -446.962334 35.0960 BFGS: 33 18:40:26 -452.664134 37.1958 BFGS: 34 18:40:27 -460.148320 37.7583 BFGS: 35 18:40:28 -467.372024 36.1398 BFGS: 36 18:40:29 -473.064384 35.9726 BFGS: 37 18:40:29 -478.884150 35.4065 BFGS: 38 18:40:30 -484.538909 33.7821 BFGS: 39 18:40:30 -490.484652 36.8264 BFGS: 40 18:40:31 -495.854485 33.6047 BFGS: 41 18:40:31 -499.910094 42.4569 BFGS: 42 18:40:32 -508.134928 37.3397 BFGS: 43 18:40:33 -516.230487 32.1167 BFGS: 44 18:40:33 -524.102640 40.8964 BFGS: 45 18:40:35 -531.014662 44.8327 BFGS: 46 18:40:36 -537.818146 46.3430 BFGS: 47 18:40:37 -544.185877 42.3617 BFGS: 48 18:40:38 -549.716855 40.9568 BFGS: 49 18:40:38 -554.734291 49.1272 BFGS: 50 18:40:38 -559.000475 48.9875 BFGS: 51 18:40:39 -563.179789 51.7437 BFGS: 52 18:40:40 -567.913022 50.0243 BFGS: 53 18:40:40 -572.873997 46.6718 BFGS: 54 18:40:41 -578.391949 43.1987 BFGS: 55 18:40:42 -583.715132 39.8556 BFGS: 56 18:40:42 -588.913290 36.4730 BFGS: 57 18:40:43 -594.481466 38.0184 BFGS: 58 18:40:44 -599.685601 33.9900 BFGS: 59 18:40:45 -604.995041 31.4357 BFGS: 60 18:40:46 -609.906094 30.4883 BFGS: 61 18:40:47 -614.065190 31.8088 BFGS: 62 18:40:47 -618.087827 33.7038 BFGS: 63 18:40:48 -621.856616 37.4457 BFGS: 64 18:40:50 -625.618574 40.4730 BFGS: 65 18:40:51 -630.305458 45.4919 BFGS: 66 18:40:52 -634.424303 46.8386 BFGS: 67 18:40:53 -638.532622 48.7909 BFGS: 68 18:40:54 -643.313378 47.7076 BFGS: 69 18:40:55 -648.431337 44.3560 BFGS: 70 18:40:56 -653.015778 39.3263 BFGS: 71 18:40:57 -658.597349 35.3401 BFGS: 72 18:40:58 -663.943496 31.5667 BFGS: 73 18:40:59 -669.185665 28.6288 BFGS: 74 18:41:00 -673.159208 24.7679 BFGS: 75 18:41:00 -681.163656 27.4306 BFGS: 76 18:41:01 -689.748381 30.6024 BFGS: 77 18:41:02 -698.366752 33.3325 BFGS: 78 18:41:03 -706.935586 35.8172 BFGS: 79 18:41:05 -714.708013 36.0193 BFGS: 80 18:41:05 -721.390725 35.4411 BFGS: 81 18:41:07 -727.891656 38.5775 BFGS: 82 18:41:08 -734.551304 42.5300 BFGS: 83 18:41:09 -741.204056 44.2976 BFGS: 84 18:41:10 -747.787925 44.0621 BFGS: 85 18:41:12 -754.230108 42.0580 BFGS: 86 18:41:13 -760.215805 44.5863 BFGS: 87 18:41:15 -765.056529 45.3000 BFGS: 88 18:41:16 -768.943119 44.4272 BFGS: 89 18:41:16 -772.283349 43.6649 BFGS: 90 18:41:17 -775.916759 42.3325 BFGS: 91 18:41:18 -779.938149 41.3092 BFGS: 92 18:41:19 -784.097967 39.5033 BFGS: 93 18:41:20 -788.121574 37.3821 BFGS: 94 18:41:21 -792.050401 35.2465 BFGS: 95 18:41:22 -795.949217 32.9015 BFGS: 96 18:41:23 -799.794560 31.3623 BFGS: 97 18:41:24 -803.608887 30.2833 BFGS: 98 18:41:24 -807.395565 29.0049 BFGS: 99 18:41:26 -811.188507 28.7800 BFGS: 100 18:41:27 -814.836839 32.0323 BFGS: 101 18:41:29 -818.515042 38.1767 BFGS: 102 18:41:30 -822.328350 44.2381 BFGS: 103 18:41:31 -826.365416 50.0706 BFGS: 104 18:41:32 -830.826395 53.9538 BFGS: 105 18:41:33 -835.756309 56.7056 BFGS: 106 18:41:34 -840.816588 59.3663 BFGS: 107 18:41:35 -845.193680 62.5203 BFGS: 108 18:41:36 -849.066754 64.0234 BFGS: 109 18:41:38 -852.758267 65.8356 BFGS: 110 18:41:39 -856.548548 66.8957 BFGS: 111 18:41:39 -860.248419 67.0462 BFGS: 112 18:41:40 -863.973783 69.4408 BFGS: 113 18:41:41 -869.233732 65.1744 BFGS: 114 18:41:42 -874.567815 65.8528 BFGS: 115 18:41:42 -879.875739 66.6662 BFGS: 116 18:41:43 -885.103868 68.1543 BFGS: 117 18:41:44 -890.297936 69.9938 BFGS: 118 18:41:45 -895.525472 72.0903 BFGS: 119 18:41:46 -900.688591 74.0019 BFGS: 120 18:41:47 -905.701827 75.5427 BFGS: 121 18:41:48 -910.535217 76.5170 BFGS: 122 18:41:50 -915.186471 77.0846 BFGS: 123 18:41:51 -919.674895 77.1481 BFGS: 124 18:41:52 -924.029142 77.2904 BFGS: 125 18:41:52 -928.247284 76.2914 BFGS: 126 18:41:53 -932.391864 76.5514 BFGS: 127 18:41:54 -936.467051 74.7745 BFGS: 128 18:41:55 -940.646252 73.6803 BFGS: 129 18:41:56 -944.856632 70.9726 BFGS: 130 18:41:57 -949.312266 68.6551 BFGS: 131 18:41:58 -953.626244 66.0765 BFGS: 132 18:41:59 -958.047346 68.1509 BFGS: 133 18:42:00 -962.245453 70.5679 BFGS: 134 18:42:00 -966.964521 73.2139 BFGS: 135 18:42:02 -972.158965 75.9079 BFGS: 136 18:42:03 -977.542830 78.9745 BFGS: 137 18:42:04 -983.081411 81.4165 BFGS: 138 18:42:05 -989.442947 84.7159 BFGS: 139 18:42:06 -995.349056 86.7932 BFGS: 140 18:42:07 -1001.250793 88.3028 BFGS: 141 18:42:08 -1007.112310 89.0442 BFGS: 142 18:42:09 -1013.002851 89.1504 BFGS: 143 18:42:09 -1018.956543 88.4226 BFGS: 144 18:42:10 -1025.041007 87.2193 BFGS: 145 18:42:11 -1031.111873 85.5375 BFGS: 146 18:42:12 -1037.280756 83.7811 BFGS: 147 18:42:14 -1042.970311 82.0310 BFGS: 148 18:42:15 -1048.921737 79.6058 BFGS: 149 18:42:16 -1053.981945 77.6415 BFGS: 150 18:42:17 -1059.864031 73.4535 BFGS: 151 18:42:17 -1065.201083 70.6560 BFGS: 152 18:42:18 -1071.040296 66.3368 BFGS: 153 18:42:19 -1076.901531 62.9765 BFGS: 154 18:42:19 -1082.823097 65.5307 BFGS: 155 18:42:20 -1088.859308 71.2681 BFGS: 156 18:42:20 -1094.730561 77.3881 BFGS: 157 18:42:21 -1100.236866 83.5903 BFGS: 158 18:42:23 -1105.810865 88.9102 BFGS: 159 18:42:23 -1111.228330 95.1133 BFGS: 160 18:42:24 -1116.361871 97.7347 BFGS: 161 18:42:25 -1121.793112 97.5439 BFGS: 162 18:42:27 -1126.356269 96.1833 BFGS: 163 18:42:28 -1131.069968 91.4972 BFGS: 164 18:42:28 -1135.934193 87.3334 BFGS: 165 18:42:28 -1140.127811 87.1365 BFGS: 166 18:42:28 -1144.562216 86.5276 BFGS: 167 18:42:29 -1148.525645 85.9646 BFGS: 168 18:42:29 -1152.697962 84.6527 BFGS: 169 18:42:30 -1156.661664 83.4820 BFGS: 170 18:42:31 -1160.655232 82.1376 BFGS: 171 18:42:32 -1164.498062 80.8094 BFGS: 172 18:42:32 -1168.307092 79.4997 BFGS: 173 18:42:33 -1172.023615 78.2467 BFGS: 174 18:42:33 -1175.645244 76.9794 BFGS: 175 18:42:34 -1179.229032 75.8384 BFGS: 176 18:42:36 -1182.694398 74.6373 BFGS: 177 18:42:37 -1186.130328 73.6305 BFGS: 178 18:42:38 -1189.463512 73.7539 BFGS: 179 18:42:39 -1192.785154 73.5250 BFGS: 180 18:42:39 -1196.036262 73.4886 BFGS: 181 18:42:41 -1199.304948 73.0974 BFGS: 182 18:42:41 -1202.537284 72.8884 BFGS: 183 18:42:42 -1205.813504 72.3184 BFGS: 184 18:42:43 -1209.065153 71.9096 BFGS: 185 18:42:44 -1212.382453 71.1988 BFGS: 186 18:42:45 -1215.694121 70.5668 BFGS: 187 18:42:46 -1219.095762 69.6963 BFGS: 188 18:42:47 -1222.495837 68.8726 BFGS: 189 18:42:48 -1226.024033 67.7893 BFGS: 190 18:42:49 -1229.521718 66.8110 BFGS: 191 18:42:50 -1233.185146 65.4892 BFGS: 192 18:42:52 -1236.769971 64.3382 BFGS: 193 18:42:53 -1240.507872 62.8135 BFGS: 194 18:42:53 -1244.134250 61.4448 BFGS: 195 18:42:54 -1247.876230 59.7248 BFGS: 196 18:42:55 -1251.478825 58.1308 BFGS: 197 18:42:56 -1255.201792 56.1643 BFGS: 198 18:42:58 -1258.695036 54.4245 BFGS: 199 18:42:59 -1262.355565 52.2028 BFGS: 200 18:42:59 -1265.688554 50.4056 BFGS: 201 18:43:00 -1269.147712 48.1367 BFGS: 202 18:43:02 -1272.322670 46.2960 BFGS: 203 18:43:03 -1275.471418 44.1779 BFGS: 204 18:43:03 -1278.415729 42.3509 BFGS: 205 18:43:04 -1281.244941 40.3348 BFGS: 206 18:43:06 -1283.916395 38.4492 BFGS: 207 18:43:07 -1286.453407 36.3934 BFGS: 208 18:43:09 -1288.863344 34.3471 BFGS: 209 18:43:10 -1291.138368 32.2095 BFGS: 210 18:43:12 -1293.288207 30.0660 BFGS: 211 18:43:13 -1295.294709 28.3571 BFGS: 212 18:43:14 -1297.172607 27.7011 BFGS: 213 18:43:14 -1298.912773 27.2466 BFGS: 214 18:43:15 -1300.532660 26.7628 BFGS: 215 18:43:16 -1302.037218 26.4414 BFGS: 216 18:43:17 -1303.439094 26.1573 BFGS: 217 18:43:18 -1304.755603 25.9770 BFGS: 218 18:43:19 -1305.989302 25.8581 BFGS: 219 18:43:20 -1307.170382 25.7918 BFGS: 220 18:43:21 -1308.281371 25.7837 BFGS: 221 18:43:23 -1309.367362 25.8064 BFGS: 222 18:43:23 -1310.394212 25.8554 BFGS: 223 18:43:25 -1311.403602 25.9373 BFGS: 224 18:43:25 -1312.377283 26.0067 BFGS: 225 18:43:27 -1313.328113 26.9483 BFGS: 226 18:43:28 -1314.257490 28.0013 BFGS: 227 18:43:30 -1315.164110 29.2034 BFGS: 228 18:43:31 -1316.056196 30.1774 BFGS: 229 18:43:32 -1316.927644 31.2747 BFGS: 230 18:43:33 -1317.790888 32.0919 BFGS: 231 18:43:33 -1318.639101 33.2390 BFGS: 232 18:43:34 -1319.484029 34.6878 BFGS: 233 18:43:35 -1320.319337 36.1049 BFGS: 234 18:43:37 -1321.150876 37.5544 BFGS: 235 18:43:37 -1321.988469 38.9407 BFGS: 236 18:43:39 -1322.838478 40.3495 BFGS: 237 18:43:40 -1323.712411 41.6162 BFGS: 238 18:43:42 -1324.606385 42.8946 BFGS: 239 18:43:43 -1325.526740 44.0426 BFGS: 240 18:43:44 -1326.452213 45.1882 BFGS: 241 18:43:45 -1327.338578 46.1959 BFGS: 242 18:43:46 -1328.180419 47.1355 BFGS: 243 18:43:48 -1328.989848 47.9848 BFGS: 244 18:43:48 -1329.779533 48.7675 BFGS: 245 18:43:50 -1330.572918 49.5002 BFGS: 246 18:43:51 -1331.388497 50.2117 BFGS: 247 18:43:52 -1332.231482 50.9271 BFGS: 248 18:43:53 -1333.107904 51.6401 BFGS: 249 18:43:54 -1334.009633 52.3442 BFGS: 250 18:43:54 -1334.948556 53.0366 BFGS: 251 18:43:56 -1335.908749 53.6948 BFGS: 252 18:43:57 -1336.874630 54.3139 BFGS: 253 18:43:58 -1337.822467 54.8370 BFGS: 254 18:43:59 -1338.750410 55.3231 BFGS: 255 18:44:00 -1339.654736 55.6827 BFGS: 256 18:44:00 -1340.541129 56.0238 BFGS: 257 18:44:01 -1341.409091 56.2223 BFGS: 258 18:44:02 -1342.276970 56.4227 BFGS: 259 18:44:02 -1343.146363 56.4646 BFGS: 260 18:44:03 -1344.035241 56.4982 BFGS: 261 18:44:05 -1344.931356 56.3410 BFGS: 262 18:44:05 -1345.839245 56.1576 BFGS: 263 18:44:06 -1346.737241 55.7749 BFGS: 264 18:44:07 -1347.628789 55.3617 BFGS: 265 18:44:08 -1348.497248 54.7930 BFGS: 266 18:44:09 -1349.352078 54.1867 BFGS: 267 18:44:09 -1350.183676 53.4890 BFGS: 268 18:44:11 -1351.001279 52.7125 BFGS: 269 18:44:12 -1351.800457 51.9242 BFGS: 270 18:44:12 -1352.585900 50.9869 BFGS: 271 18:44:14 -1353.357689 50.1091 BFGS: 272 18:44:15 -1354.115606 49.0357 BFGS: 273 18:44:16 -1354.866195 48.0463 BFGS: 274 18:44:17 -1355.603249 46.8506 BFGS: 275 18:44:18 -1356.336620 45.7351 BFGS: 276 18:44:19 -1357.058691 44.4110 BFGS: 277 18:44:20 -1357.777202 43.1563 BFGS: 278 18:44:20 -1358.485831 41.6933 BFGS: 279 18:44:21 -1359.187426 40.3699 BFGS: 280 18:44:22 -1359.879483 39.5122 BFGS: 281 18:44:22 -1360.557454 38.7001 BFGS: 282 18:44:22 -1361.224252 37.7269 BFGS: 283 18:44:22 -1361.853340 36.8606 BFGS: 284 18:44:22 -1362.463378 35.8787 BFGS: 285 18:44:23 -1363.026734 35.0571 BFGS: 286 18:44:24 -1363.569638 34.1866 BFGS: 287 18:44:25 -1364.074888 33.4946 BFGS: 288 18:44:26 -1364.561289 32.7972 BFGS: 289 18:44:26 -1365.020294 32.2813 BFGS: 290 18:44:28 -1365.464469 31.7717 BFGS: 291 18:44:29 -1365.890412 31.4343 BFGS: 292 18:44:31 -1366.306027 31.0970 BFGS: 293 18:44:31 -1366.710665 30.9079 BFGS: 294 18:44:32 -1367.109068 30.7081 BFGS: 295 18:44:34 -1367.500889 30.6323 BFGS: 296 18:44:35 -1367.889492 30.5408 BFGS: 297 18:44:36 -1368.275217 30.5455 BFGS: 298 18:44:37 -1368.659495 30.5340 BFGS: 299 18:44:38 -1369.041989 30.5876 BFGS: 300 18:44:39 -1369.423863 30.6305 BFGS: 301 18:44:39 -1369.804945 31.1901 BFGS: 302 18:44:40 -1370.185538 31.9834 BFGS: 303 18:44:41 -1370.565340 32.7759 BFGS: 304 18:44:42 -1370.944020 33.5190 BFGS: 305 18:44:44 -1371.320861 34.2563 BFGS: 306 18:44:45 -1371.694823 34.9556 BFGS: 307 18:44:45 -1372.064457 35.6493 BFGS: 308 18:44:46 -1372.427572 36.3220 BFGS: 309 18:44:47 -1372.782010 36.9725 BFGS: 310 18:44:48 -1373.129088 37.5725 BFGS: 311 18:44:49 -1373.481153 38.0928 BFGS: 312 18:44:51 -1373.839823 38.6163 BFGS: 313 18:44:52 -1374.205145 39.0956 BFGS: 314 18:44:53 -1374.576361 39.5762 BFGS: 315 18:44:55 -1374.952962 40.0229 BFGS: 316 18:44:55 -1375.334265 40.4746 BFGS: 317 18:44:57 -1375.719958 40.8980 BFGS: 318 18:44:58 -1376.109670 41.3310 BFGS: 319 18:44:59 -1376.503718 41.7432 BFGS: 320 18:45:01 -1376.901962 42.1663 BFGS: 321 18:45:01 -1377.305051 42.5729 BFGS: 322 18:45:02 -1377.713361 42.9946 BFGS: 323 18:45:03 -1378.128304 43.4037 BFGS: 324 18:45:03 -1378.551467 43.8395 BFGS: 325 18:45:03 -1378.986486 44.2697 BFGS: 326 18:45:04 -1379.434835 44.7598 BFGS: 327 18:45:04 -1379.891543 45.1953 BFGS: 328 18:45:05 -1380.359147 45.6086 BFGS: 329 18:45:07 -1380.835191 46.0204 BFGS: 330 18:45:07 -1381.317628 46.4129 BFGS: 331 18:45:08 -1381.805671 46.7934 BFGS: 332 18:45:08 -1382.297023 47.1621 BFGS: 333 18:45:09 -1382.790848 47.5198 BFGS: 334 18:45:10 -1383.285326 47.8655 BFGS: 335 18:45:11 -1383.779864 48.2027 BFGS: 336 18:45:12 -1384.272421 48.5291 BFGS: 337 18:45:13 -1384.762289 48.8492 BFGS: 338 18:45:15 -1385.248605 49.1569 BFGS: 339 18:45:16 -1385.731041 49.4597 BFGS: 340 18:45:17 -1386.209213 49.7517 BFGS: 341 18:45:18 -1386.683250 50.0382 BFGS: 342 18:45:19 -1387.153265 50.3210 BFGS: 343 18:45:20 -1387.619982 50.5889 BFGS: 344 18:45:21 -1388.083521 50.8520 BFGS: 345 18:45:22 -1388.544837 51.1061 BFGS: 346 18:45:23 -1389.004384 51.3538 BFGS: 347 18:45:24 -1389.463147 51.5925 BFGS: 348 18:45:25 -1389.921494 51.8251 BFGS: 349 18:45:25 -1390.380272 52.0485 BFGS: 350 18:45:25 -1390.839614 52.2665 BFGS: 351 18:45:26 -1391.300191 52.4748 BFGS: 352 18:45:27 -1391.760801 52.6773 BFGS: 353 18:45:27 -1392.220790 52.8689 BFGS: 354 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8.1482 BFGS: 1600 19:18:46 -1800.889222 7.9968 BFGS: 1601 19:18:48 -1801.069167 7.9901 BFGS: 1602 19:18:51 -1801.249899 8.0081 BFGS: 1603 19:18:54 -1801.441768 7.9839 BFGS: 1604 19:18:56 -1801.598619 9.3072 BFGS: 1605 19:19:00 -1797.796073 62.0994 BFGS: 1606 19:19:05 -1801.252001 23.8187 BFGS: 1607 19:19:08 -1802.025108 9.8753 BFGS: 1608 19:19:12 -1802.248679 4.5288 BFGS: 1609 19:19:15 -1802.442037 7.5378 BFGS: 1610 19:19:19 -1802.619930 8.5887 BFGS: 1611 19:19:23 -1802.812890 9.3248 BFGS: 1612 19:19:29 -1803.003472 9.5056 BFGS: 1613 19:19:31 -1803.196535 9.6572 BFGS: 1614 19:19:35 -1803.390251 9.6826 BFGS: 1615 19:19:38 -1803.584549 9.7117 BFGS: 1616 19:19:41 -1803.779683 9.7039 BFGS: 1617 19:19:43 -1803.976027 9.6828 BFGS: 1618 19:19:48 -1804.172123 9.6624 BFGS: 1619 19:19:50 -1804.370396 9.6226 BFGS: 1620 19:19:53 -1804.567798 9.5667 BFGS: 1621 19:19:55 -1804.768471 9.5038 BFGS: 1622 19:19:58 -1804.968009 9.4255 BFGS: 1623 19:19:59 -1805.168065 9.3677 BFGS: 1624 19:20:03 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-1894.525354 80.6604 BFGS: 1771 19:30:23 -1895.670598 83.0366 BFGS: 1772 19:30:29 -1896.812143 85.4589 BFGS: 1773 19:30:35 -1897.944420 87.8776 BFGS: 1774 19:30:42 -1899.072814 90.2991 BFGS: 1775 19:30:46 -1900.195633 92.7556 BFGS: 1776 19:30:52 -1901.311854 95.2236 BFGS: 1777 19:30:57 -1902.419241 97.6887 BFGS: 1778 19:31:03 -1903.518916 100.1852 BFGS: 1779 19:31:09 -1904.611002 102.6888 BFGS: 1780 19:31:12 -1905.695486 105.1925 BFGS: 1781 19:31:17 -1906.773768 107.6736 BFGS: 1782 19:31:20 -1907.844907 110.1166 BFGS: 1783 19:31:23 -1908.912643 112.4559 BFGS: 1784 19:31:28 -1909.976141 114.6960 BFGS: 1785 19:31:32 -1911.041867 116.6897 BFGS: 1786 19:31:37 -1912.101201 118.4339 BFGS: 1787 19:31:42 -1913.163031 119.7041 BFGS: 1788 19:31:49 -1914.216698 120.5954 BFGS: 1789 19:31:54 -1915.259570 120.9403 BFGS: 1790 19:31:57 -1916.281960 121.1582 BFGS: 1791 19:32:04 -1917.290871 121.0264 BFGS: 1792 19:32:10 -1918.286682 121.1270 BFGS: 1793 19:32:13 -1919.298604 120.5186 BFGS: 1794 19:32:17 -1920.326434 120.3884 BFGS: 1795 19:32:22 -1921.334816 118.5307 BFGS: 1796 19:32:28 -1922.447664 118.4732 BFGS: 1797 19:32:31 -1923.599202 115.3367 BFGS: 1798 19:32:35 -1924.893690 111.0015 BFGS: 1799 19:32:41 -1926.433105 110.0293 BFGS: 1800 19:32:47 -1927.946099 108.2394 BFGS: 1801 19:32:52 -1929.442864 106.8864 BFGS: 1802 19:32:57 -1930.734407 103.6423 BFGS: 1803 19:33:03 -1931.845135 100.1866 BFGS: 1804 19:33:08 -1932.723003 96.1313 BFGS: 1805 19:33:12 -1933.501410 94.2263 BFGS: 1806 19:33:18 -1934.268226 91.7680 BFGS: 1807 19:33:21 -1934.994688 91.2128 BFGS: 1808 19:33:25 -1935.712292 89.6263 BFGS: 1809 19:33:30 -1936.395571 89.7115 BFGS: 1810 19:33:35 -1937.063711 88.4424 BFGS: 1811 19:33:37 -1937.681063 88.4571 BFGS: 1812 19:33:42 -1938.247461 87.3613 BFGS: 1813 19:33:44 -1938.805666 86.8102 BFGS: 1814 19:33:48 -1939.358088 85.4696 BFGS: 1815 19:33:53 -1939.939502 84.4434 BFGS: 1816 19:34:00 -1940.547558 83.0161 BFGS: 1817 19:34:06 -1941.197427 81.8662 BFGS: 1818 19:34:12 -1941.891992 80.6234 BFGS: 1819 19:34:17 -1942.634108 79.5569 BFGS: 1820 19:34:22 -1943.373069 78.5123 BFGS: 1821 19:34:26 -1944.094753 77.6231 BFGS: 1822 19:34:29 -1944.757878 76.5972 BFGS: 1823 19:34:34 -1945.363071 75.5489 BFGS: 1824 19:34:40 -1945.913691 74.3715 BFGS: 1825 19:34:42 -1946.428965 73.1085 BFGS: 1826 19:34:50 -1946.914971 71.7106 BFGS: 1827 19:34:52 -1947.388746 70.2411 BFGS: 1828 19:34:59 -1947.853735 68.7189 BFGS: 1829 19:35:04 -1948.312798 67.0885 BFGS: 1830 19:35:06 -1948.751497 65.2763 BFGS: 1831 19:35:14 -1949.179307 63.3461 BFGS: 1832 19:35:18 -1949.582971 61.3445 BFGS: 1833 19:35:21 -1949.962198 59.3205 BFGS: 1834 19:35:27 -1950.314581 57.2932 BFGS: 1835 19:35:34 -1950.663561 55.2167 BFGS: 1836 19:35:42 -1951.036695 53.1223 BFGS: 1837 19:35:50 -1951.402103 50.9934 BFGS: 1838 19:35:54 -1951.788234 48.7966 BFGS: 1839 19:35:59 -1952.183352 46.5938 BFGS: 1840 19:36:06 -1952.609374 44.3153 BFGS: 1841 19:36:12 -1953.105871 42.1665 BFGS: 1842 19:36:18 -1953.633473 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19:41:17 -2074.595230 235.6356 BFGS: 1892 19:41:26 -2079.086974 258.7234 BFGS: 1893 19:41:33 -2083.068718 279.0173 BFGS: 1894 19:41:41 -2086.273051 291.5222 BFGS: 1895 19:41:44 -2089.067894 299.6599 BFGS: 1896 19:41:52 -2091.589594 305.3629 BFGS: 1897 19:41:59 -2093.973450 308.6833 BFGS: 1898 19:42:07 -2096.259690 311.6090 BFGS: 1899 19:42:15 -2098.522628 312.1962 BFGS: 1900 19:42:22 -2100.764960 313.5636 BFGS: 1901 19:42:31 -2103.046254 311.9193 BFGS: 1902 19:42:39 -2105.357269 311.7098 BFGS: 1903 19:42:47 -2107.754509 308.3673 BFGS: 1904 19:42:53 -2110.232872 306.0590 BFGS: 1905 19:42:57 -2112.841641 301.2439 BFGS: 1906 19:43:07 -2115.569834 296.7100 BFGS: 1907 19:43:19 -2118.453290 290.4314 BFGS: 1908 19:43:27 -2121.483699 283.8720 BFGS: 1909 19:43:37 -2124.693660 275.8681 BFGS: 1910 19:43:43 -2128.053144 267.4981 BFGS: 1911 19:43:52 -2131.592763 257.9619 BFGS: 1912 19:44:01 -2135.273609 248.0982 BFGS: 1913 19:44:08 -2139.123890 237.2401 BFGS: 1914 19:44:15 -2143.066769 226.4066 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105.5545 BFGS: 1988 19:55:39 -2288.385293 110.5096 BFGS: 1989 19:55:51 -2289.660729 115.5349 BFGS: 1990 19:56:01 -2291.006430 120.0644 BFGS: 1991 19:56:11 -2292.428243 124.5539 BFGS: 1992 19:56:24 -2293.865680 128.2037 BFGS: 1993 19:56:29 -2295.324803 131.3994 BFGS: 1994 19:56:42 -2296.785854 134.0369 BFGS: 1995 19:56:54 -2298.285818 135.6755 BFGS: 1996 19:57:04 -2299.800679 137.4066 BFGS: 1997 19:57:15 -2301.358046 138.6856 BFGS: 1998 19:57:28 -2302.954095 140.6947 BFGS: 1999 19:57:35 -2304.572780 141.6004 BFGS: 2000 19:57:45 -2306.273328 142.1896 BFGS: 2001 19:57:54 -2307.991919 141.5043 BFGS: 2002 19:58:01 -2309.831136 140.4584 BFGS: 2003 19:58:11 -2311.681936 137.8262 BFGS: 2004 19:58:21 -2313.737727 135.0049 BFGS: 2005 19:58:31 -2315.768780 129.6879 BFGS: 2006 19:58:45 -2318.175193 124.7173 BFGS: 2007 19:58:50 -2320.486095 115.6007 BFGS: 2008 19:59:02 -2323.439787 106.9665 BFGS: 2009 19:59:09 -2326.440554 91.9250 BFGS: 2010 19:59:20 -2329.653773 78.3224 BFGS: 2011 19:59:31 -2332.481611 63.0131 BFGS: 2012 19:59:42 -2335.169913 50.1794 BFGS: 2013 19:59:52 -2337.817283 37.8484 BFGS: 2014 20:00:01 -2340.496546 29.3854 BFGS: 2015 20:00:11 -2343.260032 29.3085 BFGS: 2016 20:00:23 -2346.135215 31.4392 BFGS: 2017 20:00:30 -2349.145930 33.6149 BFGS: 2018 20:00:39 -2351.992072 36.1316 BFGS: 2019 20:00:48 -2354.646368 37.7460 BFGS: 2020 20:01:00 -2357.117691 39.3636 BFGS: 2021 20:01:10 -2359.512212 40.4786 BFGS: 2022 20:01:15 -2361.753493 41.5187 BFGS: 2023 20:01:24 -2363.930086 42.2264 BFGS: 2024 20:01:35 -2365.953669 42.8353 BFGS: 2025 20:01:47 -2367.892458 43.1685 BFGS: 2026 20:02:01 -2369.690665 43.3831 BFGS: 2027 20:02:13 -2371.386786 43.3754 BFGS: 2028 20:02:25 -2372.948328 44.2736 BFGS: 2029 20:02:34 -2374.407144 45.7677 BFGS: 2030 20:02:46 -2375.746382 46.7282 BFGS: 2031 20:02:58 -2376.993191 47.6471 BFGS: 2032 20:03:09 -2378.148831 48.1135 BFGS: 2033 20:03:23 -2379.229117 48.5208 BFGS: 2034 20:03:35 -2380.243299 48.5660 BFGS: 2035 20:03:45 -2381.201736 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2329 20:51:35 -2473.069239 26.2032 BFGS: 2330 20:51:41 -2473.978245 26.3831 BFGS: 2331 20:51:46 -2474.885032 26.5531 BFGS: 2332 20:51:51 -2475.775395 29.5526 BFGS: 2333 20:51:59 -2476.658488 32.6552 BFGS: 2334 20:52:04 -2477.522544 36.1402 BFGS: 2335 20:52:08 -2478.373485 39.0222 BFGS: 2336 20:52:12 -2479.205726 42.7465 BFGS: 2337 20:52:19 -2480.014520 45.2220 BFGS: 2338 20:52:28 -2480.816819 49.0944 BFGS: 2339 20:52:36 -2481.581029 51.6220 BFGS: 2340 20:52:49 -2482.348134 54.9732 BFGS: 2341 20:52:59 -2483.069745 57.7568 BFGS: 2342 20:53:06 -2483.802819 60.5899 BFGS: 2343 20:53:19 -2484.485937 63.4955 BFGS: 2344 20:53:27 -2485.185878 65.9685 BFGS: 2345 20:53:35 -2485.841161 68.7722 BFGS: 2346 20:53:43 -2486.507261 71.1033 BFGS: 2347 20:53:53 -2487.145069 73.6773 BFGS: 2348 20:54:01 -2487.784165 75.9338 BFGS: 2349 20:54:11 -2488.409673 78.2934 BFGS: 2350 20:54:19 -2489.035198 80.4922 BFGS: 2351 20:54:30 -2489.653478 82.7390 BFGS: 2352 20:54:36 -2490.273311 84.9112 BFGS: 2353 20:54:44 -2490.891620 87.1157 BFGS: 2354 20:54:54 -2491.511231 89.3072 BFGS: 2355 20:55:00 -2492.130160 91.5356 BFGS: 2356 20:55:07 -2492.750378 93.7744 BFGS: 2357 20:55:13 -2493.369011 96.0332 BFGS: 2358 20:55:21 -2493.988298 98.2971 BFGS: 2359 20:55:29 -2494.605880 100.5821 BFGS: 2360 20:55:39 -2495.222914 102.8201 BFGS: 2361 20:55:47 -2495.837560 105.1282 BFGS: 2362 20:55:58 -2496.452516 107.3090 BFGS: 2363 20:56:07 -2497.063089 109.6574 BFGS: 2364 20:56:19 -2497.673773 111.7034 BFGS: 2365 20:56:32 -2498.279480 114.0964 BFGS: 2366 20:56:38 -2498.882445 116.0297 BFGS: 2367 20:56:48 -2499.484986 118.3749 BFGS: 2368 20:56:58 -2500.078537 120.2671 BFGS: 2369 20:57:07 -2500.676977 122.4552 BFGS: 2370 20:57:12 -2501.260988 124.3447 BFGS: 2371 20:57:21 -2501.852347 126.2620 BFGS: 2372 20:57:30 -2502.432387 128.2365 BFGS: 2373 20:57:41 -2503.011149 129.7897 BFGS: 2374 20:57:51 -2503.594321 131.8736 BFGS: 2375 20:58:01 -2504.158760 133.0259 BFGS: 2376 20:58:12 -2504.744926 135.1300 BFGS: 2377 20:58:23 -2505.304295 136.1865 BFGS: 2378 20:58:31 -2505.883809 137.8336 BFGS: 2379 20:58:39 -2506.449431 138.9629 BFGS: 2380 20:58:45 -2507.025926 140.2326 BFGS: 2381 20:58:56 -2507.598625 141.2363 BFGS: 2382 20:59:05 -2508.178333 142.2853 BFGS: 2383 20:59:16 -2508.758936 143.0547 BFGS: 2384 20:59:25 -2509.346018 143.9303 BFGS: 2385 20:59:35 -2509.934329 144.4459 BFGS: 2386 20:59:48 -2510.527744 145.1838 BFGS: 2387 20:59:54 -2511.121556 145.6590 BFGS: 2388 21:00:04 -2511.716386 146.1865 BFGS: 2389 21:00:11 -2512.310413 146.5977 BFGS: 2390 21:00:20 -2512.903606 146.9995 BFGS: 2391 21:00:27 -2513.495540 147.3040 BFGS: 2392 21:00:36 -2514.084865 147.5756 BFGS: 2393 21:00:45 -2514.671903 147.7687 BFGS: 2394 21:00:54 -2515.254681 147.9097 BFGS: 2395 21:01:03 -2515.834609 148.0124 BFGS: 2396 21:01:11 -2516.409155 148.0347 BFGS: 2397 21:01:19 -2516.979993 148.0626 BFGS: 2398 21:01:25 -2517.544174 147.9389 BFGS: 2399 21:01:34 -2518.105584 147.9403 BFGS: 2400 21:01:43 -2518.659358 147.6908 BFGS: 2401 21:01:50 -2519.212074 147.6458 BFGS: 2402 21:01:58 -2519.756509 147.3241 BFGS: 2403 21:02:03 -2520.299647 147.1752 BFGS: 2404 21:02:09 -2520.836305 146.8705 BFGS: 2405 21:02:15 -2521.370342 146.5652 BFGS: 2406 21:02:21 -2521.900401 146.3299 BFGS: 2407 21:02:29 -2522.426841 145.8167 BFGS: 2408 21:02:38 -2522.952211 145.6996 BFGS: 2409 21:02:43 -2523.472345 144.9786 BFGS: 2410 21:02:50 -2523.993474 144.9605 BFGS: 2411 21:02:59 -2524.510360 144.1229 BFGS: 2412 21:03:08 -2525.027870 144.0643 BFGS: 2413 21:03:16 -2525.543220 143.2215 BFGS: 2414 21:03:21 -2526.058228 143.0327 BFGS: 2415 21:03:27 -2526.573927 142.2306 BFGS: 2416 21:03:37 -2527.087587 141.9244 BFGS: 2417 21:03:44 -2527.605381 141.1404 BFGS: 2418 21:03:49 -2528.119823 140.7263 BFGS: 2419 21:03:56 -2528.640156 139.9517 BFGS: 2420 21:04:05 -2529.156894 139.4431 BFGS: 2421 21:04:14 -2529.680846 138.6662 BFGS: 2422 21:04:23 -2530.201668 138.0508 BFGS: 2423 21:04:30 -2530.730449 137.2617 BFGS: 2424 21:04:39 -2531.257580 136.5733 BFGS: 2425 21:04:46 -2531.791568 135.7105 BFGS: 2426 21:04:55 -2532.326695 134.9686 BFGS: 2427 21:05:02 -2532.867562 134.0655 BFGS: 2428 21:05:05 -2533.412080 133.2429 BFGS: 2429 21:05:13 -2533.960882 132.2891 BFGS: 2430 21:05:19 -2534.515258 131.3533 BFGS: 2431 21:05:27 -2535.073180 130.3697 BFGS: 2432 21:05:38 -2535.638943 129.3569 BFGS: 2433 21:05:49 -2536.208458 128.3153 BFGS: 2434 21:05:56 -2536.785629 127.2248 BFGS: 2435 21:06:05 -2537.366855 126.1142 BFGS: 2436 21:06:13 -2537.956758 124.9557 BFGS: 2437 21:06:23 -2538.550897 123.7514 BFGS: 2438 21:06:31 -2539.153655 122.5238 BFGS: 2439 21:06:38 -2539.761037 121.2292 BFGS: 2440 21:06:47 -2540.376980 119.9372 BFGS: 2441 21:06:55 -2540.997436 118.5544 BFGS: 2442 21:07:02 -2541.626400 117.1704 BFGS: 2443 21:07:11 -2542.259829 115.7205 BFGS: 2444 21:07:20 -2542.900861 114.2526 BFGS: 2445 21:07:28 -2543.548209 112.7116 BFGS: 2446 21:07:37 -2544.200588 111.1633 BFGS: 2447 21:07:46 -2544.860711 109.5271 BFGS: 2448 21:07:55 -2545.522850 107.8917 BFGS: 2449 21:08:02 -2546.193763 106.1452 BFGS: 2450 21:08:12 -2546.865984 104.4441 BFGS: 2451 21:08:19 -2547.547884 102.5809 BFGS: 2452 21:08:28 -2548.228058 100.7819 BFGS: 2453 21:08:37 -2548.918784 98.7945 BFGS: 2454 21:08:45 -2549.605710 96.9121 BFGS: 2455 21:08:55 -2550.303009 94.7914 BFGS: 2456 21:09:02 -2550.994430 92.8271 BFGS: 2457 21:09:13 -2551.695212 90.5766 BFGS: 2458 21:09:22 -2552.392192 88.4924 BFGS: 2459 21:09:27 -2553.091117 86.1623 BFGS: 2460 21:09:34 -2553.793096 83.8907 BFGS: 2461 21:09:40 -2554.488977 81.5194 BFGS: 2462 21:09:49 -2555.193773 79.0458 BFGS: 2463 21:09:57 -2555.883419 76.5914 BFGS: 2464 21:10:05 -2556.585681 73.9814 BFGS: 2465 21:10:14 -2557.266622 71.3799 BFGS: 2466 21:10:22 -2557.959884 68.6570 BFGS: 2467 21:10:30 -2558.630324 65.7858 BFGS: 2468 21:10:38 -2559.308687 63.0162 BFGS: 2469 21:10:46 -2559.963646 59.6658 BFGS: 2470 21:10:55 -2560.621846 56.8526 BFGS: 2471 21:11:04 -2561.258558 52.7275 BFGS: 2472 21:11:13 -2561.903010 49.8833 BFGS: 2473 21:11:23 -2562.528515 44.3151 BFGS: 2474 21:11:32 -2563.188888 41.2997 BFGS: 2475 21:11:38 -2563.846837 32.8737 BFGS: 2476 21:11:45 -2564.593695 27.9268 BFGS: 2477 21:11:51 -2565.189885 18.7688 BFGS: 2478 21:11:59 -2565.667454 14.8478 BFGS: 2479 21:12:08 -2566.028926 14.7554 BFGS: 2480 21:12:16 -2566.319146 13.9104 BFGS: 2481 21:12:26 -2566.558098 14.6856 BFGS: 2482 21:12:33 -2566.760720 14.8021 BFGS: 2483 21:12:42 -2566.922031 15.4509 BFGS: 2484 21:12:51 -2567.042969 14.8763 BFGS: 2485 21:12:59 -2567.114939 14.8348 BFGS: 2486 21:13:06 -2567.215207 12.5481 BFGS: 2487 21:13:14 -2567.277023 11.0266 BFGS: 2488 21:13:20 -2567.323758 10.0645 BFGS: 2489 21:13:29 -2567.383147 8.6716 BFGS: 2490 21:13:39 -2567.466155 9.2158 BFGS: 2491 21:13:45 -2567.556576 10.4554 BFGS: 2492 21:13:53 -2567.607535 12.8515 BFGS: 2493 21:14:00 -2567.656080 14.5419 BFGS: 2494 21:14:08 -2567.698986 16.1276 BFGS: 2495 21:14:14 -2567.745521 16.8231 BFGS: 2496 21:14:24 -2567.806546 16.7850 BFGS: 2497 21:14:34 -2567.902778 16.4361 BFGS: 2498 21:14:41 -2568.044143 15.7099 BFGS: 2499 21:14:50 -2568.211072 15.3306 BFGS: 2500 21:14:58 -2568.351650 15.8789 BFGS: 2501 21:15:07 -2568.457348 16.7646 BFGS: 2502 21:15:13 -2568.562007 18.5436 BFGS: 2503 21:15:21 -2568.702724 19.7589 BFGS: 2504 21:15:29 -2568.854782 20.4989 BFGS: 2505 21:15:39 -2568.997665 18.6763 BFGS: 2506 21:15:46 -2569.125099 16.1859 BFGS: 2507 21:15:54 -2569.233187 12.4690 BFGS: 2508 21:16:00 -2569.302816 9.4474 BFGS: 2509 21:16:09 -2569.335156 8.0754 BFGS: 2510 21:16:16 -2569.365492 9.0315 BFGS: 2511 21:16:22 -2569.389764 8.1329 BFGS: 2512 21:16:30 -2569.423145 9.1622 BFGS: 2513 21:16:38 -2569.464698 10.5500 BFGS: 2514 21:16:48 -2569.515300 11.8410 BFGS: 2515 21:16:55 -2569.570530 12.9850 BFGS: 2516 21:17:02 -2569.633173 13.3655 BFGS: 2517 21:17:11 -2569.706577 13.6968 BFGS: 2518 21:17:19 -2569.800188 13.2220 BFGS: 2519 21:17:28 -2569.910219 13.0855 BFGS: 2520 21:17:35 -2570.021523 11.9095 BFGS: 2521 21:17:45 -2570.122340 11.5578 BFGS: 2522 21:17:52 -2570.221483 9.8598 BFGS: 2523 21:17:59 -2570.314737 8.4450 BFGS: 2524 21:18:08 -2570.384662 6.8205 BFGS: 2525 21:18:15 -2570.422795 6.7691 BFGS: 2526 21:18:22 -2570.441149 6.6817 BFGS: 2527 21:18:29 -2570.455589 6.5531 BFGS: 2528 21:18:35 -2570.471374 6.2919 BFGS: 2529 21:18:43 -2570.486897 5.7198 BFGS: 2530 21:18:50 -2570.499076 5.5297 BFGS: 2531 21:18:58 -2570.507963 6.1170 BFGS: 2532 21:19:05 -2570.516448 6.5384 BFGS: 2533 21:19:12 -2570.528737 7.1005 BFGS: 2534 21:19:19 -2570.550526 7.7157 BFGS: 2535 21:19:27 -2570.588510 8.4153 BFGS: 2536 21:19:34 -2570.641354 8.5701 BFGS: 2537 21:19:39 -2570.710455 8.0634 BFGS: 2538 21:19:44 -2570.781504 7.2655 BFGS: 2539 21:19:51 -2570.825793 7.0565 BFGS: 2540 21:19:58 -2570.881878 6.5984 BFGS: 2541 21:20:05 -2570.958728 7.0694 BFGS: 2542 21:20:10 -2571.081179 7.1673 BFGS: 2543 21:20:15 -2571.247853 7.7911 BFGS: 2544 21:20:22 -2571.437485 8.1045 BFGS: 2545 21:20:28 -2571.580995 9.0905 BFGS: 2546 21:20:33 -2571.682775 9.0079 BFGS: 2547 21:20:41 -2571.737956 9.2689 BFGS: 2548 21:20:47 -2571.772516 8.8556 BFGS: 2549 21:20:56 -2571.789978 8.8099 BFGS: 2550 21:21:04 -2571.803841 8.5301 BFGS: 2551 21:21:11 -2571.818435 8.1862 BFGS: 2552 21:21:18 -2571.834062 7.7548 BFGS: 2553 21:21:24 -2571.842679 7.4129 BFGS: 2554 21:21:32 -2571.846519 7.5326 BFGS: 2555 21:21:40 -2571.848256 7.7444 BFGS: 2556 21:21:48 -2571.850018 7.8246 BFGS: 2557 21:21:55 -2571.850927 7.9845 BFGS: 2558 21:22:03 -2571.851474 8.2190 BFGS: 2559 21:22:10 -2571.851736 8.3293 BFGS: 2560 21:22:14 -2571.851914 8.4924 BFGS: 2561 21:22:22 -2571.851952 8.4988 BFGS: 2562 21:22:32 -2571.852034 8.4828 BFGS: 2563 21:22:39 -2571.852091 8.4829 BFGS: 2564 21:22:51 -2571.852224 8.4664 BFGS: 2565 21:22:57 -2571.852553 8.4459 BFGS: 2566 21:23:06 -2571.853358 8.3978 BFGS: 2567 21:23:11 -2571.855181 8.3328 BFGS: 2568 21:23:20 -2571.860592 8.2026 BFGS: 2569 21:23:32 -2571.873542 7.9906 BFGS: 2570 21:23:37 -2571.907267 7.6319 BFGS: 2571 21:23:43 -2571.991949 7.3949 BFGS: 2572 21:23:51 -2572.202336 10.2938 BFGS: 2573 21:24:00 -2572.459366 12.6252 BFGS: 2574 21:24:08 -2572.738793 14.2428 BFGS: 2575 21:24:16 -2573.029173 15.6022 BFGS: 2576 21:24:24 -2573.324005 16.9557 BFGS: 2577 21:24:34 -2573.618375 18.4206 BFGS: 2578 21:24:43 -2573.917410 19.8062 BFGS: 2579 21:24:52 -2574.228584 20.9554 BFGS: 2580 21:24:59 -2574.569559 21.8629 BFGS: 2581 21:25:07 -2574.929140 22.5758 BFGS: 2582 21:25:15 -2575.315445 23.1201 BFGS: 2583 21:25:20 -2575.709840 23.5901 BFGS: 2584 21:25:24 -2576.107744 23.8790 BFGS: 2585 21:25:31 -2576.503992 24.1586 BFGS: 2586 21:25:39 -2576.901979 24.1557 BFGS: 2587 21:25:45 -2577.274783 24.4260 BFGS: 2588 21:25:50 -2577.653044 23.7948 BFGS: 2589 21:25:57 -2577.966554 24.7062 BFGS: 2590 21:26:02 -2578.334829 22.5175 BFGS: 2591 21:26:10 -2578.600530 23.2042 BFGS: 2592 21:26:14 -2578.874461 22.3456 BFGS: 2593 21:26:19 -2579.101226 22.1265 BFGS: 2594 21:26:23 -2579.306554 21.3448 BFGS: 2595 21:26:26 -2579.469725 20.7554 BFGS: 2596 21:26:30 -2579.606557 19.5592 BFGS: 2597 21:26:34 -2579.699381 18.6063 BFGS: 2598 21:26:37 -2579.768454 16.5784 BFGS: 2599 21:26:43 -2579.851767 15.4094 BFGS: 2600 21:26:48 -2580.024514 10.7948 BFGS: 2601 21:26:55 -2580.226094 6.3629 BFGS: 2602 21:27:01 -2580.341821 4.8373 BFGS: 2603 21:27:08 -2580.441354 3.3403 BFGS: 2604 21:27:15 -2580.538322 1.5350 BFGS: 2605 21:27:19 -2580.567746 1.0507 BFGS: 2606 21:27:23 -2580.580924 1.0739 BFGS: 2607 21:27:28 -2580.586921 1.0818 BFGS: 2608 21:27:35 -2580.587435 1.1405 BFGS: 2609 21:27:42 -2580.587676 1.1010 BFGS: 2610 21:27:46 -2580.587736 1.1051 BFGS: 2611 21:27:52 -2580.587813 1.1023 BFGS: 2612 21:28:00 -2580.587857 1.1031 BFGS: 2613 21:28:06 -2580.587963 1.0985 BFGS: 2614 21:28:12 -2580.588178 1.0952 BFGS: 2615 21:28:18 -2580.588748 1.0786 BFGS: 2616 21:28:22 -2580.590196 1.0601 BFGS: 2617 21:28:26 -2580.594071 1.0085 BFGS: 2618 21:28:31 -2580.604330 1.6226 BFGS: 2619 21:28:37 -2580.630497 2.4065 BFGS: 2620 21:28:43 -2580.664635 3.0966 BFGS: 2621 21:28:47 -2580.703405 3.4653 BFGS: 2622 21:28:52 -2580.745770 3.6889 BFGS: 2623 21:28:59 -2580.790451 3.7753 BFGS: 2624 21:29:05 -2580.836569 3.7706 BFGS: 2625 21:29:12 -2580.882899 3.6906 BFGS: 2626 21:29:18 -2580.928962 3.5282 BFGS: 2627 21:29:23 -2580.973709 3.3178 BFGS: 2628 21:29:29 -2581.016106 3.0561 BFGS: 2629 21:29:34 -2581.055582 2.7470 BFGS: 2630 21:29:41 -2581.090748 2.4128 BFGS: 2631 21:29:46 -2581.122102 2.0208 BFGS: 2632 21:29:53 -2581.148314 1.6378 BFGS: 2633 21:29:58 -2581.169211 1.1572 BFGS: 2634 21:30:04 -2581.183476 0.6660 BFGS: 2635 21:30:10 -2581.190037 0.1043 BFGS: 2636 21:30:15 -2581.190285 0.0702 BFGS: 2637 21:30:21 -2581.190326 0.0262 BFGS: 2638 21:30:26 -2581.190338 0.0156 BFGS: 2639 21:30:31 -2581.190340 0.0073 BFGS: 2640 21:30:35 -2581.190340 0.0044 BFGS: 2641 21:30:39 -2581.190340 0.0015 BFGS: 2642 21:30:44 -2581.190340 0.0007 BFGS: 2643 21:30:49 -2581.190340 0.0002 BFGS: 2644 21:30:53 -2581.190340 0.0001 BFGS: 2645 21:30:58 -2581.190340 0.0000 BFGS: 2646 21:31:03 -2581.190340 0.0000 BFGS: 2647 21:31:07 -2581.190340 0.0000 BFGS: 2648 21:31:14 -2581.190340 0.0000 BFGS: 2649 21:31:20 -2581.190340 0.0000 BFGS: 2650 21:31:25 -2581.190340 0.0000 BFGS: 2651 21:31:29 -2581.190340 0.0000 BFGS: 2652 21:31:33 -2581.190340 0.0000 BFGS: 2653 21:31:37 -2581.190340 0.0000 BFGS: 2654 21:31:42 -2581.190340 0.0000 BFGS: 2655 21:31:45 -2581.190340 0.0000 BFGS: 2656 21:31:49 -2581.190340 0.0000 BFGS: 2657 21:31:54 -2581.190340 0.0000 BFGS: 2658 21:31:57 -2581.190340 0.0000 Minimization converged after 2658 steps. Maximum force component: 2.7913837124724215e-09 eV/Angstrom Maximum stress component: 1.7796495613105394e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.21600747 0.56825999 0.86039664] [0.78399253 0.06825999 0.63960336] [0.78399253 0.43174001 0.13960336] [0.21600747 0.93174001 0.36039664] [0.62386304 0.57164634 0.21548163] [0.37613696 0.07164634 0.28451837] [0.37613696 0.42835366 0.78451837] [0.62386304 0.92835366 0.71548163] [0.94246396 0.72787047 0.58998443] [0.05753604 0.22787047 0.91001557] [0.05753604 0.27212953 0.41001557] [0.94246396 0.77212953 0.08998443] [0.4077095 0.68056957 0.87990525] [0.5922905 0.18056957 0.62009475] [0.5922905 0.31943043 0.12009475] [0.4077095 0.81943043 0.37990525] [0.98742685 0.88674311 0.60817385] [0.01257315 0.38674311 0.89182615] [0.01257315 0.11325689 0.39182615] [0.98742685 0.61325689 0.10817385] [0.332125 0.01447282 0.78906432] [0.667875 0.51447282 0.71093568] [0.667875 0.98552718 0.21093568] [0.332125 0.48552718 0.28906432] [0.68292553 0.93008557 0.1746857 ] [0.31707447 0.43008557 0.3253143 ] [0.31707447 0.06991443 0.8253143 ] [0.68292553 0.56991443 0.6746857 ] [0.58134828 0.8503917 0.08651046] [0.41865172 0.3503917 0.41348954] [0.41865172 0.1496083 0.91348954] [0.58134828 0.6496083 0.58651046] [0.06084613 0.64865707 0.60049356] [0.93915387 0.14865707 0.89950644] [0.93915387 0.35134293 0.39950644] [0.06084613 0.85134293 0.10049356] [0.97554543 0.77557252 0.42255156] [0.02445457 0.27557252 0.07744844] [0.02445457 0.22442748 0.57744844] [0.97554543 0.72442748 0.92255156] [0.59231517 0.82116545 0.89990162] [0.40768483 0.32116545 0.60009838] [0.40768483 0.17883455 0.10009838] [0.59231517 0.67883455 0.39990162] [0.89364395 0.64220749 0.19297541] [0.10635605 0.14220749 0.30702459] [0.10635605 0.35779251 0.80702459] [0.89364395 0.85779251 0.69297541] [0.40405155 0.10105166 0.72594003] [0.59594845 0.60105166 0.77405997] [0.59594845 0.89894834 0.27405997] [0.40405155 0.39894834 0.22594003] [0.31814508 0.01953556 0.69884284] [0.68185492 0.51953556 0.80115716] [0.68185492 0.98046444 0.30115716] [0.31814508 0.48046444 0.19884284]] cellpar = Cell([[18.813606634640525, 5.768160047074729e-17, 8.735567355031574], [1.1095928291778117e-16, 3.404515435978453, 1.184735267121859e-16], [-16.351431619533052, -3.949548287249911e-17, -6.745499245416522]]) forces = [[ 7.13013407e-10 6.76979682e-10 -3.79030305e-10] [-7.13013407e-10 6.76979682e-10 3.79030305e-10] [-7.13013407e-10 -6.76979682e-10 3.79030305e-10] [ 7.13013407e-10 -6.76979682e-10 -3.79030305e-10] [ 5.54658001e-10 -2.20800133e-09 -9.23237995e-10] [-5.54658001e-10 -2.20800133e-09 9.23237995e-10] [-5.54658001e-10 2.20800133e-09 9.23237995e-10] [ 5.54658001e-10 2.20800133e-09 -9.23237995e-10] [-1.45712410e-10 2.79138371e-09 -7.43046750e-10] [ 1.45712410e-10 2.79138371e-09 7.43046750e-10] [ 1.45712410e-10 -2.79138371e-09 7.43046750e-10] [-1.45712410e-10 -2.79138371e-09 -7.43046750e-10] [ 2.24414954e-09 2.30893163e-11 -2.23493188e-09] [-2.24414954e-09 2.30893163e-11 2.23493188e-09] [-2.24414954e-09 -2.30893163e-11 2.23493188e-09] [ 2.24414954e-09 -2.30893163e-11 -2.23493188e-09] [-1.18808437e-09 -7.09412485e-10 -3.10930747e-10] [ 1.18808437e-09 -7.09412485e-10 3.10930747e-10] [ 1.18808437e-09 7.09412485e-10 3.10930747e-10] [-1.18808437e-09 7.09412485e-10 -3.10930747e-10] [ 2.01101328e-09 4.65910957e-10 -5.56913744e-10] [-2.01101328e-09 4.65910957e-10 5.56913744e-10] [-2.01101328e-09 -4.65910957e-10 5.56913744e-10] [ 2.01101328e-09 -4.65910957e-10 -5.56913744e-10] [ 8.16915973e-10 -2.11018413e-09 7.62425877e-10] [-8.16915973e-10 -2.11018413e-09 -7.62425877e-10] [-8.16915973e-10 2.11018413e-09 -7.62425877e-10] [ 8.16915973e-10 2.11018413e-09 7.62425877e-10] [-4.67625733e-10 -7.25638674e-10 2.01047185e-09] [ 4.67625733e-10 -7.25638674e-10 -2.01047185e-09] [ 4.67625733e-10 7.25638674e-10 -2.01047185e-09] [-4.67625733e-10 7.25638674e-10 2.01047185e-09] [-4.59152682e-10 8.20603432e-10 -5.89131178e-10] [ 4.59152682e-10 8.20603432e-10 5.89131178e-10] [ 4.59152682e-10 -8.20603432e-10 5.89131178e-10] [-4.59152682e-10 -8.20603432e-10 -5.89131178e-10] [ 1.00498718e-09 1.09588803e-09 -8.41801590e-10] [-1.00498718e-09 1.09588803e-09 8.41801590e-10] [-1.00498718e-09 -1.09588803e-09 8.41801590e-10] [ 1.00498718e-09 -1.09588803e-09 -8.41801590e-10] [-2.10096981e-09 -8.99565298e-10 1.49646660e-09] [ 2.10096981e-09 -8.99565298e-10 -1.49646660e-09] [ 2.10096981e-09 8.99565298e-10 -1.49646660e-09] [-2.10096981e-09 8.99565298e-10 1.49646660e-09] [ 4.30725207e-11 3.90919957e-10 -1.60061925e-09] [-4.30725207e-11 3.90919957e-10 1.60061925e-09] [-4.30725207e-11 -3.90919957e-10 1.60061925e-09] [ 4.30725207e-11 -3.90919957e-10 -1.60061925e-09] [-1.68123107e-09 -1.58986774e-09 -1.10569724e-10] [ 1.68123107e-09 -1.58986774e-09 1.10569724e-10] [ 1.68123107e-09 1.58986774e-09 1.10569724e-10] [-1.68123107e-09 1.58986774e-09 -1.10569724e-10] [ 2.54597110e-09 8.21541762e-10 1.36888713e-09] [-2.54597110e-09 8.21541762e-10 -1.36888713e-09] [-2.54597110e-09 -8.21541762e-10 -1.36888713e-09] [ 2.54597110e-09 -8.21541762e-10 1.36888713e-09]] stress = [ 4.49448941e-11 1.49656022e-10 1.77964956e-10 -2.91653803e-26 -1.64393307e-10 4.59503087e-28] energy per atom = -46.09268464969097 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0