element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B8C2D3_oP60_33_2a_8a_2a_3a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.0092', '0.99696279', '0.58779922', '0.68691123', '0.43746514', '0.51896554', '0.71395007', '0.56366939', '0.87826171', '0.73877602', '0.40895898', '0.36257694', '0.59725778', '0.49539958', '0.47831656', '0.66121931', '0.3474838', '0.61611508', '0.80687377', '0.60623289', '0.57206579', '0.86499379', '0.46766254', '0.69825546', '0.78750107', '0.61879088', '0.9793786', '0.68248778', '0.47340845', '0.96970412', '0.62769556', '0.62737604', '0.83961232', '0.52998349', '0.79500019', '0.42786654', '0.77682682', '0.52145274', '0.66056026', '0.48901769', '0.89370861', '0.30602198', '0.45102464', '0.74310966', '0.57130468', '0.64759124', '0.75195863', '0.40299444'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0.68691123 0.43746514 0.51896554] [0.71395007 0.56366939 0.87826171] [0.73877602 0.40895898 0.36257694] [0.59725778 0.49539958 0.47831656] [0.66121931 0.3474838 0.61611508] [0.80687377 0.60623289 0.57206579] [0.86499379 0.46766254 0.69825546] [0.78750107 0.61879088 0.9793786 ] [0.68248778 0.47340845 0.96970412] [0.62769556 0.62737604 0.83961232] [0.52998349 0.79500019 0.42786654] [0.77682682 0.52145274 0.66056026] [0.48901769 0.89370861 0.30602198] [0.45102464 0.74310966 0.57130468] [0.64759124 0.75195863 0.40299444]] spacegroup = 33 cell = [[10.0092, 0, 0], [0, 9.9788, 0], [0, 0, 5.8834]] ========================================= Step Time Energy fmax BFGS: 0 11:25:27 -324.759984 68.9979 BFGS: 1 11:25:27 -345.976089 30.7051 BFGS: 2 11:25:28 -348.930599 32.7372 BFGS: 3 11:25:28 -344.165034 58.3126 BFGS: 4 11:25:29 -341.253005 26.7050 BFGS: 5 11:25:29 -351.153185 24.3555 BFGS: 6 11:25:30 -354.894863 16.9713 BFGS: 7 11:25:31 -352.360729 16.7831 BFGS: 8 11:25:31 -357.067255 11.7408 BFGS: 9 11:25:32 -353.415126 43.0807 BFGS: 10 11:25:33 -353.164541 30.9267 BFGS: 11 11:25:34 -356.135051 22.0697 BFGS: 12 11:25:34 -358.008423 21.4911 BFGS: 13 11:25:35 -359.090682 21.3560 BFGS: 14 11:25:37 -363.197646 17.0101 BFGS: 15 11:25:38 -367.333585 14.3284 BFGS: 16 11:25:40 -372.383351 14.2263 BFGS: 17 11:25:41 -378.074579 14.8892 BFGS: 18 11:25:42 -382.768328 13.1734 BFGS: 19 11:25:44 -385.663607 19.2921 BFGS: 20 11:25:45 -388.983678 27.8956 BFGS: 21 11:25:46 -393.483303 15.3317 BFGS: 22 11:25:48 -398.112314 15.9122 BFGS: 23 11:25:49 -402.263729 17.6115 BFGS: 24 11:25:50 -405.578061 28.7885 BFGS: 25 11:25:51 -408.055053 36.1938 BFGS: 26 11:25:53 -410.510625 33.4785 BFGS: 27 11:25:54 -414.465877 26.6858 BFGS: 28 11:25:55 -417.556473 21.8968 BFGS: 29 11:25:57 -420.346635 19.1574 BFGS: 30 11:26:00 -423.221782 18.1041 BFGS: 31 11:26:01 -426.198605 18.0936 BFGS: 32 11:26:02 -429.086755 19.4637 BFGS: 33 11:26:05 -434.380532 23.2897 BFGS: 34 11:26:06 -439.445188 28.0005 BFGS: 35 11:26:08 -447.077312 30.0161 BFGS: 36 11:26:09 -458.397960 29.3853 BFGS: 37 11:26:11 -470.286438 24.4754 BFGS: 38 11:26:13 -479.941036 18.2467 BFGS: 39 11:26:14 -486.886886 18.2732 BFGS: 40 11:26:14 -494.574988 22.4203 BFGS: 41 11:26:15 -502.760446 22.8638 BFGS: 42 11:26:16 -510.106678 25.6486 BFGS: 43 11:26:18 -517.430095 27.0324 BFGS: 44 11:26:19 -524.139497 43.0909 BFGS: 45 11:26:21 -530.197981 59.0730 BFGS: 46 11:26:22 -536.037456 70.2291 BFGS: 47 11:26:23 -541.584369 79.7359 BFGS: 48 11:26:24 -546.891472 77.6462 BFGS: 49 11:26:26 -551.556517 80.1583 BFGS: 50 11:26:28 -556.119069 78.2250 BFGS: 51 11:26:29 -560.262861 81.2776 BFGS: 52 11:26:31 -564.694349 81.7418 BFGS: 53 11:26:32 -569.129629 82.2208 BFGS: 54 11:26:32 -573.648845 81.8310 BFGS: 55 11:26:34 -578.272742 80.8652 BFGS: 56 11:26:36 -583.131071 79.1848 BFGS: 57 11:26:37 -588.314270 77.7767 BFGS: 58 11:26:38 -593.492667 95.0342 BFGS: 59 11:26:39 -598.429725 115.3570 BFGS: 60 11:26:42 -603.359017 135.2283 BFGS: 61 11:26:44 -608.206690 158.5245 BFGS: 62 11:26:45 -613.600911 179.1899 BFGS: 63 11:26:47 -619.274870 202.8305 BFGS: 64 11:26:49 -625.066754 217.1484 BFGS: 65 11:26:52 -631.058345 232.0619 BFGS: 66 11:26:54 -637.100003 226.9056 BFGS: 67 11:26:56 -642.999462 234.7494 BFGS: 68 11:26:57 -649.700100 230.9819 BFGS: 69 11:26:59 -657.217460 207.5423 BFGS: 70 11:27:00 -665.318812 195.0050 BFGS: 71 11:27:02 -673.670564 165.7375 BFGS: 72 11:27:04 -683.169335 144.0720 BFGS: 73 11:27:06 -692.148438 116.9542 BFGS: 74 11:27:08 -701.165916 96.9528 BFGS: 75 11:27:12 -710.775694 69.7640 BFGS: 76 11:27:16 -719.342910 57.1211 BFGS: 77 11:27:17 -727.343610 53.7755 BFGS: 78 11:27:20 -735.788422 41.1583 BFGS: 79 11:27:23 -743.969832 39.2840 BFGS: 80 11:27:24 -752.822442 39.4501 BFGS: 81 11:27:27 -762.018823 37.1141 BFGS: 82 11:27:29 -769.887082 33.4234 BFGS: 83 11:27:30 -778.832939 31.2299 BFGS: 84 11:27:32 -786.765852 27.7681 BFGS: 85 11:27:35 -792.991841 22.3494 BFGS: 86 11:27:36 -796.946656 21.9297 BFGS: 87 11:27:37 -801.076478 23.8730 BFGS: 88 11:27:40 -805.019658 24.8452 BFGS: 89 11:27:45 -808.910224 27.1764 BFGS: 90 11:27:47 -813.842481 28.4082 BFGS: 91 11:27:49 -819.639096 28.0501 BFGS: 92 11:27:52 -824.678543 24.7246 BFGS: 93 11:27:55 -829.643643 24.7688 BFGS: 94 11:27:57 -834.618507 24.9387 BFGS: 95 11:27:58 -839.599180 26.2093 BFGS: 96 11:27:58 -844.504749 28.2883 BFGS: 97 11:28:00 -849.854083 29.3113 BFGS: 98 11:28:01 -855.092728 30.1128 BFGS: 99 11:28:04 -860.293320 30.7882 BFGS: 100 11:28:05 -865.393770 31.4210 BFGS: 101 11:28:06 -870.363053 32.3624 BFGS: 102 11:28:08 -875.186912 33.8187 BFGS: 103 11:28:09 -879.900386 35.3086 BFGS: 104 11:28:12 -884.593194 36.6215 BFGS: 105 11:28:16 -889.459940 37.9129 BFGS: 106 11:28:17 -894.526925 39.1550 BFGS: 107 11:28:21 -899.995571 40.3490 BFGS: 108 11:28:25 -905.592384 41.8740 BFGS: 109 11:28:27 -911.646901 43.1166 BFGS: 110 11:28:28 -917.725236 46.2307 BFGS: 111 11:28:29 -924.031191 47.4005 BFGS: 112 11:28:30 -930.200352 50.1718 BFGS: 113 11:28:33 -936.461216 50.0225 BFGS: 114 11:28:35 -942.145790 51.4894 BFGS: 115 11:28:37 -947.991470 48.6762 BFGS: 116 11:28:39 -953.488041 47.2713 BFGS: 117 11:28:41 -958.911255 50.3892 BFGS: 118 11:28:43 -963.543071 53.9107 BFGS: 119 11:28:45 -968.532677 51.2944 BFGS: 120 11:28:47 -973.338479 54.8984 BFGS: 121 11:28:49 -977.910732 46.9571 BFGS: 122 11:28:51 -981.941031 43.8227 BFGS: 123 11:28:52 -985.881493 40.7575 BFGS: 124 11:28:54 -990.024045 39.1212 BFGS: 125 11:28:55 -994.105896 37.3864 BFGS: 126 11:28:56 -998.675726 36.3161 BFGS: 127 11:28:58 -1002.766368 35.9740 BFGS: 128 11:29:01 -1007.430078 35.1367 BFGS: 129 11:29:03 -1011.485544 34.9213 BFGS: 130 11:29:05 -1015.919619 34.3184 BFGS: 131 11:29:07 -1020.602181 34.3301 BFGS: 132 11:29:10 -1024.954998 34.8518 BFGS: 133 11:29:11 -1029.270949 34.8420 BFGS: 134 11:29:14 -1033.272316 35.0401 BFGS: 135 11:29:17 -1037.079283 34.5985 BFGS: 136 11:29:18 -1040.573709 34.4907 BFGS: 137 11:29:21 -1043.972777 33.7118 BFGS: 138 11:29:24 -1047.180563 33.0197 BFGS: 139 11:29:25 -1050.360636 32.0493 BFGS: 140 11:29:28 -1053.419789 31.0138 BFGS: 141 11:29:30 -1056.488515 29.9021 BFGS: 142 11:29:33 -1059.454086 28.7167 BFGS: 143 11:29:35 -1062.428201 27.5029 BFGS: 144 11:29:37 -1065.263705 26.2037 BFGS: 145 11:29:39 -1068.021623 24.9710 BFGS: 146 11:29:41 -1070.550454 23.7019 BFGS: 147 11:29:41 -1072.869668 23.8929 BFGS: 148 11:29:42 -1075.132179 24.3377 BFGS: 149 11:29:43 -1077.105928 25.3179 BFGS: 150 11:29:44 -1079.105459 26.4435 BFGS: 151 11:29:46 -1080.972023 27.8749 BFGS: 152 11:29:46 -1082.825984 28.9324 BFGS: 153 11:29:48 -1084.597664 30.2883 BFGS: 154 11:29:50 -1086.326548 31.3598 BFGS: 155 11:29:53 -1087.977148 32.5905 BFGS: 156 11:29:56 -1089.531182 33.7998 BFGS: 157 11:29:57 -1091.160191 34.5463 BFGS: 158 11:30:00 -1092.817145 35.1683 BFGS: 159 11:30:02 -1094.406075 35.8252 BFGS: 160 11:30:03 -1095.968450 35.8228 BFGS: 161 11:30:05 -1097.472581 35.7494 BFGS: 162 11:30:06 -1098.954245 35.2323 BFGS: 163 11:30:09 -1100.391540 34.8473 BFGS: 164 11:30:10 -1101.811153 34.2149 BFGS: 165 11:30:11 -1103.192972 33.7769 BFGS: 166 11:30:12 -1104.563573 33.1801 BFGS: 167 11:30:13 -1105.909252 32.7414 BFGS: 168 11:30:15 -1107.250598 32.1599 BFGS: 169 11:30:16 -1108.608811 31.6306 BFGS: 170 11:30:17 -1110.026752 31.0318 BFGS: 171 11:30:19 -1111.441121 30.4371 BFGS: 172 11:30:21 -1112.895283 30.7939 BFGS: 173 11:30:23 -1114.435467 31.2021 BFGS: 174 11:30:27 -1116.119893 31.6412 BFGS: 175 11:30:28 -1118.257543 31.6768 BFGS: 176 11:30:31 -1120.301300 31.9567 BFGS: 177 11:30:34 -1122.070351 32.0977 BFGS: 178 11:30:36 -1125.686457 32.2084 BFGS: 179 11:30:37 -1129.041657 32.4198 BFGS: 180 11:30:38 -1132.273099 32.6298 BFGS: 181 11:30:39 -1135.389883 33.0170 BFGS: 182 11:30:41 -1138.323381 33.1823 BFGS: 183 11:30:44 -1140.895905 37.3454 BFGS: 184 11:30:46 -1143.375033 42.9430 BFGS: 185 11:30:49 -1145.725764 45.6252 BFGS: 186 11:30:50 -1148.224649 50.3247 BFGS: 187 11:30:53 -1150.730180 53.5115 BFGS: 188 11:30:54 -1153.265407 56.8464 BFGS: 189 11:30:56 -1155.822144 59.7122 BFGS: 190 11:30:58 -1158.412058 61.9163 BFGS: 191 11:30:59 -1161.086507 62.9366 BFGS: 192 11:31:00 -1163.906815 62.4657 BFGS: 193 11:31:01 -1166.973677 60.3174 BFGS: 194 11:31:04 -1170.292073 66.0031 BFGS: 195 11:31:07 -1173.857075 72.4340 BFGS: 196 11:31:09 -1177.443418 76.2079 BFGS: 197 11:31:11 -1181.523896 79.6029 BFGS: 198 11:31:12 -1185.357330 77.7100 BFGS: 199 11:31:13 -1189.958303 78.3600 BFGS: 200 11:31:14 -1194.142632 73.9905 BFGS: 201 11:31:17 -1198.072770 69.7927 BFGS: 202 11:31:20 -1201.795710 64.9634 BFGS: 203 11:31:21 -1205.393586 59.7666 BFGS: 204 11:31:22 -1208.924324 54.4701 BFGS: 205 11:31:25 -1212.481691 49.3293 BFGS: 206 11:31:28 -1216.117449 44.1060 BFGS: 207 11:31:30 -1219.878760 39.2881 BFGS: 208 11:31:32 -1223.846686 37.2225 BFGS: 209 11:31:33 -1227.832871 35.0308 BFGS: 210 11:31:35 -1231.765001 32.1268 BFGS: 211 11:31:36 -1235.427889 31.1874 BFGS: 212 11:31:38 -1239.025643 30.3542 BFGS: 213 11:31:39 -1242.304166 29.2786 BFGS: 214 11:31:42 -1245.561525 28.3081 BFGS: 215 11:31:43 -1248.628810 27.3384 BFGS: 216 11:31:45 -1251.593284 26.3097 BFGS: 217 11:31:48 -1254.502301 25.4539 BFGS: 218 11:31:49 -1257.328174 24.5378 BFGS: 219 11:31:53 -1260.150993 24.0516 BFGS: 220 11:31:55 -1262.959274 24.0241 BFGS: 221 11:31:56 -1265.816177 24.0378 BFGS: 222 11:31:57 -1268.716591 24.0466 BFGS: 223 11:31:59 -1271.720665 25.2005 BFGS: 224 11:32:00 -1274.813767 26.3121 BFGS: 225 11:32:01 -1278.053453 27.7810 BFGS: 226 11:32:03 -1281.400592 29.0577 BFGS: 227 11:32:05 -1284.871032 30.4290 BFGS: 228 11:32:06 -1288.351211 32.2175 BFGS: 229 11:32:08 -1291.706115 35.1973 BFGS: 230 11:32:08 -1294.817279 37.6792 BFGS: 231 11:32:10 -1297.681893 40.1989 BFGS: 232 11:32:11 -1300.313008 42.1449 BFGS: 233 11:32:12 -1302.848437 44.2458 BFGS: 234 11:32:14 -1305.276140 46.1501 BFGS: 235 11:32:15 -1307.668795 47.8125 BFGS: 236 11:32:17 -1309.996485 49.1683 BFGS: 237 11:32:19 -1312.272772 50.1007 BFGS: 238 11:32:20 -1314.450070 50.4078 BFGS: 239 11:32:22 -1316.534058 50.2014 BFGS: 240 11:32:24 -1318.474064 49.1759 BFGS: 241 11:32:26 -1320.314682 47.9484 BFGS: 242 11:32:28 -1322.053132 46.3174 BFGS: 243 11:32:30 -1323.707968 45.1128 BFGS: 244 11:32:32 -1325.291387 43.6123 BFGS: 245 11:32:34 -1326.783516 42.7927 BFGS: 246 11:32:38 -1328.206696 41.5897 BFGS: 247 11:32:41 -1329.559008 40.8917 BFGS: 248 11:32:42 -1330.847574 40.0664 BFGS: 249 11:32:44 -1332.058810 39.3826 BFGS: 250 11:32:45 -1333.195403 38.8282 BFGS: 251 11:32:48 -1334.594654 37.6397 BFGS: 252 11:32:50 -1335.981623 36.5119 BFGS: 253 11:32:51 -1337.495115 35.3900 BFGS: 254 11:32:52 -1339.171899 35.2269 BFGS: 255 11:32:53 -1340.710849 35.5727 BFGS: 256 11:32:55 -1343.291230 35.2142 BFGS: 257 11:32:57 -1346.362755 35.3198 BFGS: 258 11:32:58 -1350.079923 34.1620 BFGS: 259 11:33:01 -1354.339353 33.4899 BFGS: 260 11:33:04 -1359.572327 33.0748 BFGS: 261 11:33:06 -1365.200438 34.4508 BFGS: 262 11:33:07 -1371.262359 36.1138 BFGS: 263 11:33:09 -1377.031002 37.9930 BFGS: 264 11:33:11 -1380.358311 37.4797 BFGS: 265 11:33:13 -1382.464106 35.6110 BFGS: 266 11:33:15 -1384.265073 34.5189 BFGS: 267 11:33:17 -1385.836091 33.4729 BFGS: 268 11:33:19 -1387.336644 32.6457 BFGS: 269 11:33:22 -1388.769164 31.8910 BFGS: 270 11:33:23 -1390.184287 31.1863 BFGS: 271 11:33:24 -1391.577599 30.5573 BFGS: 272 11:33:25 -1392.973557 29.9077 BFGS: 273 11:33:26 -1394.370036 29.3230 BFGS: 274 11:33:26 -1395.779768 28.7108 BFGS: 275 11:33:28 -1397.209674 28.1332 BFGS: 276 11:33:30 -1398.661580 27.6567 BFGS: 277 11:33:31 -1400.151579 27.4223 BFGS: 278 11:33:32 -1401.677449 27.3871 BFGS: 279 11:33:35 -1403.258879 27.7101 BFGS: 280 11:33:37 -1404.881301 27.9281 BFGS: 281 11:33:39 -1406.570700 28.4633 BFGS: 282 11:33:42 -1408.284253 29.0413 BFGS: 283 11:33:45 -1410.031580 29.5478 BFGS: 284 11:33:47 -1411.765019 30.0016 BFGS: 285 11:33:49 -1413.498295 30.3423 BFGS: 286 11:33:50 -1415.199891 30.6124 BFGS: 287 11:33:51 -1416.883659 30.7642 BFGS: 288 11:33:53 -1418.524354 30.8377 BFGS: 289 11:33:55 -1420.137795 30.7869 BFGS: 290 11:33:56 -1421.696824 30.6625 BFGS: 291 11:33:58 -1423.225721 30.3986 BFGS: 292 11:33:58 -1424.690465 30.0971 BFGS: 293 11:33:59 -1426.135785 29.6453 BFGS: 294 11:34:01 -1427.505225 29.2377 BFGS: 295 11:34:02 -1428.876025 28.6454 BFGS: 296 11:34:04 -1430.162559 28.1846 BFGS: 297 11:34:05 -1431.457925 27.5489 BFGS: 298 11:34:07 -1432.686425 27.0233 BFGS: 299 11:34:11 -1433.906666 26.4095 BFGS: 300 11:34:11 -1435.083512 25.8486 BFGS: 301 11:34:13 -1436.242210 25.2577 BFGS: 302 11:34:14 -1437.369539 24.6916 BFGS: 303 11:34:17 -1438.476394 24.1183 BFGS: 304 11:34:18 -1439.557916 23.5630 BFGS: 305 11:34:19 -1440.618959 23.0062 BFGS: 306 11:34:21 -1441.658318 22.4675 BFGS: 307 11:34:22 -1442.678994 21.9327 BFGS: 308 11:34:23 -1443.680660 21.4125 BFGS: 309 11:34:23 -1444.664866 20.8997 BFGS: 310 11:34:24 -1445.632467 20.4013 BFGS: 311 11:34:25 -1446.582944 19.9131 BFGS: 312 11:34:27 -1447.519495 19.5237 BFGS: 313 11:34:29 -1448.439884 19.1937 BFGS: 314 11:34:31 -1449.348038 18.9228 BFGS: 315 11:34:33 -1450.240708 18.5839 BFGS: 316 11:34:34 -1451.123555 18.3233 BFGS: 317 11:34:36 -1451.990759 17.9791 BFGS: 318 11:34:37 -1452.849951 17.7241 BFGS: 319 11:34:39 -1453.694770 17.3784 BFGS: 320 11:34:40 -1454.532136 17.1208 BFGS: 321 11:34:43 -1455.356707 17.1870 BFGS: 322 11:34:44 -1456.173859 17.9800 BFGS: 323 11:34:45 -1456.980107 18.6717 BFGS: 324 11:34:46 -1457.778280 19.4899 BFGS: 325 11:34:48 -1458.568634 20.1259 BFGS: 326 11:34:49 -1459.349079 21.0051 BFGS: 327 11:34:51 -1460.125936 21.5502 BFGS: 328 11:34:54 -1460.890506 22.4754 BFGS: 329 11:34:54 -1461.654307 23.0169 BFGS: 330 11:34:55 -1462.406536 23.8693 BFGS: 331 11:34:56 -1463.157155 24.4814 BFGS: 332 11:34:57 -1463.898764 25.2473 BFGS: 333 11:34:58 -1464.638656 25.8919 BFGS: 334 11:35:00 -1465.370524 26.6158 BFGS: 335 11:35:01 -1466.101308 27.2638 BFGS: 336 11:35:03 -1466.824548 27.9627 BFGS: 337 11:35:04 -1467.547373 28.5997 BFGS: 338 11:35:06 -1468.262985 29.2783 BFGS: 339 11:35:08 -1468.979192 29.9068 BFGS: 340 11:35:10 -1469.689275 30.5616 BFGS: 341 11:35:11 -1470.399672 31.1829 BFGS: 342 11:35:13 -1471.105164 31.8115 BFGS: 343 11:35:15 -1471.810346 32.4248 BFGS: 344 11:35:15 -1472.511985 33.0331 BFGS: 345 11:35:16 -1473.212995 33.6333 BFGS: 346 11:35:17 -1473.911632 34.2167 BFGS: 347 11:35:20 -1474.609610 34.8087 BFGS: 348 11:35:21 -1475.305805 35.3668 BFGS: 349 11:35:22 -1476.001432 35.9524 BFGS: 350 11:35:24 -1476.695811 36.4838 BFGS: 351 11:35:26 -1477.389696 37.0651 BFGS: 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-2588.996742 22.4494 BFGS: 1817 12:06:22 -2590.088399 22.7795 BFGS: 1818 12:06:25 -2591.297334 23.4782 BFGS: 1819 12:06:27 -2592.267294 26.0957 BFGS: 1820 12:06:30 -2593.594290 25.9236 BFGS: 1821 12:06:31 -2594.805614 28.1902 BFGS: 1822 12:06:33 -2596.021928 30.1214 BFGS: 1823 12:06:36 -2597.493548 31.5934 BFGS: 1824 12:06:37 -2599.410117 31.7344 BFGS: 1825 12:06:38 -2601.950757 30.6246 BFGS: 1826 12:06:40 -2604.283026 27.5211 BFGS: 1827 12:06:42 -2606.819052 22.0323 BFGS: 1828 12:06:42 -2609.044951 19.0370 BFGS: 1829 12:06:45 -2612.726465 16.3730 BFGS: 1830 12:06:47 -2615.106529 17.1354 BFGS: 1831 12:06:48 -2617.274759 17.6118 BFGS: 1832 12:06:49 -2619.230060 17.2462 BFGS: 1833 12:06:51 -2620.244788 16.4556 BFGS: 1834 12:06:51 -2621.390809 15.4955 BFGS: 1835 12:06:52 -2622.046905 14.5726 BFGS: 1836 12:06:53 -2622.495003 14.3943 BFGS: 1837 12:06:54 -2622.984442 14.2707 BFGS: 1838 12:06:56 -2623.330395 14.2296 BFGS: 1839 12:06:58 -2623.672876 13.5730 BFGS: 1840 12:07:00 -2623.962576 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8728 13:06:49 -2652.129430 13.2136 BFGS: 8729 13:06:50 -2652.129430 13.2136 BFGS: 8730 13:06:50 -2652.129430 13.2136 BFGS: 8731 13:06:50 -2652.129430 13.2136 BFGS: 8732 13:06:51 -2652.129430 13.2136 BFGS: 8733 13:06:51 -2652.129430 13.2136 BFGS: 8734 13:06:51 -2652.129430 13.2136 BFGS: 8735 13:06:52 -2652.129430 13.2136 BFGS: 8736 13:06:52 -2652.129430 13.2136 BFGS: 8737 13:06:53 -2652.129430 13.2136 BFGS: 8738 13:06:53 -2652.129430 13.2136 BFGS: 8739 13:06:54 -2652.129430 13.2136 BFGS: 8740 13:06:54 -2652.129430 13.2136 BFGS: 8741 13:06:55 -2652.129430 13.2136 BFGS: 8742 13:06:55 -2652.129430 13.2136 BFGS: 8743 13:06:55 -2652.129430 13.2136 BFGS: 8744 13:06:56 -2652.129430 13.2136 BFGS: 8745 13:06:56 -2652.129430 13.2136 BFGS: 8746 13:06:56 -2652.129430 13.2136 BFGS: 8747 13:06:57 -2652.129430 13.2136 BFGS: 8748 13:06:57 -2652.129430 13.2136 BFGS: 8749 13:06:58 -2652.129430 13.2136 BFGS: 8750 13:06:58 -2652.129430 13.2136 BFGS: 8751 13:06:58 -2652.129430 13.2136 BFGS: 8752 13:06:59 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8801 13:07:18 -2652.129430 13.2136 BFGS: 8802 13:07:18 -2652.129430 13.2136 BFGS: 8803 13:07:19 -2652.129430 13.2136 BFGS: 8804 13:07:19 -2652.129430 13.2136 BFGS: 8805 13:07:19 -2652.129430 13.2136 BFGS: 8806 13:07:20 -2652.129430 13.2136 BFGS: 8807 13:07:20 -2652.129430 13.2136 BFGS: 8808 13:07:20 -2652.129430 13.2136 BFGS: 8809 13:07:21 -2652.129430 13.2136 BFGS: 8810 13:07:21 -2652.129430 13.2136 BFGS: 8811 13:07:22 -2652.129430 13.2136 BFGS: 8812 13:07:22 -2652.129430 13.2136 BFGS: 8813 13:07:22 -2652.129430 13.2136 BFGS: 8814 13:07:23 -2652.129430 13.2136 BFGS: 8815 13:07:23 -2652.129430 13.2136 BFGS: 8816 13:07:23 -2652.129430 13.2136 BFGS: 8817 13:07:24 -2652.129430 13.2136 BFGS: 8818 13:07:24 -2652.129430 13.2136 BFGS: 8819 13:07:25 -2652.129430 13.2136 BFGS: 8820 13:07:25 -2652.129430 13.2136 BFGS: 8821 13:07:25 -2652.129430 13.2136 BFGS: 8822 13:07:26 -2652.129430 13.2136 BFGS: 8823 13:07:26 -2652.129430 13.2136 BFGS: 8824 13:07:26 -2652.129430 13.2136 BFGS: 8825 13:07:27 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9677 13:12:48 -2652.129430 13.2136 BFGS: 9678 13:12:48 -2652.129430 13.2136 BFGS: 9679 13:12:48 -2652.129430 13.2136 BFGS: 9680 13:12:49 -2652.129430 13.2136 BFGS: 9681 13:12:49 -2652.129430 13.2136 BFGS: 9682 13:12:49 -2652.129430 13.2136 BFGS: 9683 13:12:50 -2652.129430 13.2136 BFGS: 9684 13:12:50 -2652.129430 13.2136 BFGS: 9685 13:12:50 -2652.129430 13.2136 BFGS: 9686 13:12:51 -2652.129430 13.2136 BFGS: 9687 13:12:51 -2652.129430 13.2136 BFGS: 9688 13:12:51 -2652.129430 13.2136 BFGS: 9689 13:12:52 -2652.129430 13.2136 BFGS: 9690 13:12:52 -2652.129430 13.2136 BFGS: 9691 13:12:53 -2652.129430 13.2136 BFGS: 9692 13:12:53 -2652.129430 13.2136 BFGS: 9693 13:12:53 -2652.129430 13.2136 BFGS: 9694 13:12:54 -2652.129430 13.2136 BFGS: 9695 13:12:54 -2652.129430 13.2136 BFGS: 9696 13:12:55 -2652.129430 13.2136 BFGS: 9697 13:12:55 -2652.129430 13.2136 BFGS: 9698 13:12:55 -2652.129430 13.2136 BFGS: 9699 13:12:56 -2652.129430 13.2136 BFGS: 9700 13:12:56 -2652.129430 13.2136 BFGS: 9701 13:12:57 -2652.129430 13.2136 BFGS: 9702 13:12:57 -2652.129430 13.2136 BFGS: 9703 13:12:57 -2652.129430 13.2136 BFGS: 9704 13:12:58 -2652.129430 13.2136 BFGS: 9705 13:12:58 -2652.129430 13.2136 BFGS: 9706 13:12:59 -2652.129430 13.2136 BFGS: 9707 13:12:59 -2652.129430 13.2136 BFGS: 9708 13:12:59 -2652.129430 13.2136 BFGS: 9709 13:13:00 -2652.129430 13.2136 BFGS: 9710 13:13:00 -2652.129430 13.2136 BFGS: 9711 13:13:00 -2652.129430 13.2136 BFGS: 9712 13:13:00 -2652.129430 13.2136 BFGS: 9713 13:13:01 -2652.129430 13.2136 BFGS: 9714 13:13:01 -2652.129430 13.2136 BFGS: 9715 13:13:02 -2652.129430 13.2136 BFGS: 9716 13:13:02 -2652.129430 13.2136 BFGS: 9717 13:13:02 -2652.129430 13.2136 BFGS: 9718 13:13:03 -2652.129430 13.2136 BFGS: 9719 13:13:03 -2652.129430 13.2136 BFGS: 9720 13:13:03 -2652.129430 13.2136 BFGS: 9721 13:13:04 -2652.129430 13.2136 BFGS: 9722 13:13:04 -2652.129430 13.2136 BFGS: 9723 13:13:04 -2652.129430 13.2136 BFGS: 9724 13:13:05 -2652.129430 13.2136 BFGS: 9725 13:13:05 -2652.129430 13.2136 BFGS: 9726 13:13:05 -2652.129430 13.2136 BFGS: 9727 13:13:06 -2652.129430 13.2136 BFGS: 9728 13:13:06 -2652.129430 13.2136 BFGS: 9729 13:13:06 -2652.129430 13.2136 BFGS: 9730 13:13:07 -2652.129430 13.2136 BFGS: 9731 13:13:07 -2652.129430 13.2136 BFGS: 9732 13:13:08 -2652.129430 13.2136 BFGS: 9733 13:13:08 -2652.129430 13.2136 BFGS: 9734 13:13:08 -2652.129430 13.2136 BFGS: 9735 13:13:09 -2652.129430 13.2136 BFGS: 9736 13:13:09 -2652.129430 13.2136 BFGS: 9737 13:13:09 -2652.129430 13.2136 BFGS: 9738 13:13:10 -2652.129430 13.2136 BFGS: 9739 13:13:10 -2652.129430 13.2136 BFGS: 9740 13:13:11 -2652.129430 13.2136 BFGS: 9741 13:13:11 -2652.129430 13.2136 BFGS: 9742 13:13:11 -2652.129430 13.2136 BFGS: 9743 13:13:12 -2652.129430 13.2136 BFGS: 9744 13:13:12 -2652.129430 13.2136 BFGS: 9745 13:13:12 -2652.129430 13.2136 BFGS: 9746 13:13:13 -2652.129430 13.2136 BFGS: 9747 13:13:13 -2652.129430 13.2136 BFGS: 9748 13:13:13 -2652.129430 13.2136 BFGS: 9749 13:13:14 -2652.129430 13.2136 BFGS: 9750 13:13:14 -2652.129430 13.2136 BFGS: 9751 13:13:15 -2652.129430 13.2136 BFGS: 9752 13:13:15 -2652.129430 13.2136 BFGS: 9753 13:13:15 -2652.129430 13.2136 BFGS: 9754 13:13:16 -2652.129430 13.2136 BFGS: 9755 13:13:16 -2652.129430 13.2136 BFGS: 9756 13:13:16 -2652.129430 13.2136 BFGS: 9757 13:13:17 -2652.129430 13.2136 BFGS: 9758 13:13:17 -2652.129430 13.2136 BFGS: 9759 13:13:17 -2652.129430 13.2136 BFGS: 9760 13:13:17 -2652.129430 13.2136 BFGS: 9761 13:13:18 -2652.129430 13.2136 BFGS: 9762 13:13:18 -2652.129430 13.2136 BFGS: 9763 13:13:18 -2652.129430 13.2136 BFGS: 9764 13:13:19 -2652.129430 13.2136 BFGS: 9765 13:13:19 -2652.129430 13.2136 BFGS: 9766 13:13:20 -2652.129430 13.2136 BFGS: 9767 13:13:20 -2652.129430 13.2136 BFGS: 9768 13:13:20 -2652.129430 13.2136 BFGS: 9769 13:13:21 -2652.129430 13.2136 BFGS: 9770 13:13:21 -2652.129430 13.2136 BFGS: 9771 13:13:22 -2652.129430 13.2136 BFGS: 9772 13:13:22 -2652.129430 13.2136 BFGS: 9773 13:13:22 -2652.129430 13.2136 BFGS: 9774 13:13:23 -2652.129430 13.2136 BFGS: 9775 13:13:23 -2652.129430 13.2136 BFGS: 9776 13:13:24 -2652.129430 13.2136 BFGS: 9777 13:13:24 -2652.129430 13.2136 BFGS: 9778 13:13:24 -2652.129430 13.2136 BFGS: 9779 13:13:25 -2652.129430 13.2136 BFGS: 9780 13:13:25 -2652.129430 13.2136 BFGS: 9781 13:13:26 -2652.129430 13.2136 BFGS: 9782 13:13:26 -2652.129430 13.2136 BFGS: 9783 13:13:26 -2652.129430 13.2136 BFGS: 9784 13:13:27 -2652.129430 13.2136 BFGS: 9785 13:13:27 -2652.129430 13.2136 BFGS: 9786 13:13:27 -2652.129430 13.2136 BFGS: 9787 13:13:28 -2652.129430 13.2136 BFGS: 9788 13:13:28 -2652.129430 13.2136 BFGS: 9789 13:13:28 -2652.129430 13.2136 BFGS: 9790 13:13:29 -2652.129430 13.2136 BFGS: 9791 13:13:29 -2652.129430 13.2136 BFGS: 9792 13:13:30 -2652.129430 13.2136 BFGS: 9793 13:13:30 -2652.129430 13.2136 BFGS: 9794 13:13:31 -2652.129430 13.2136 BFGS: 9795 13:13:31 -2652.129430 13.2136 BFGS: 9796 13:13:32 -2652.129430 13.2136 BFGS: 9797 13:13:32 -2652.129430 13.2136 BFGS: 9798 13:13:32 -2652.129430 13.2136 BFGS: 9799 13:13:33 -2652.129430 13.2136 BFGS: 9800 13:13:33 -2652.129430 13.2136 BFGS: 9801 13:13:34 -2652.129430 13.2136 BFGS: 9802 13:13:34 -2652.129430 13.2136 BFGS: 9803 13:13:35 -2652.129430 13.2136 BFGS: 9804 13:13:35 -2652.129430 13.2136 BFGS: 9805 13:13:35 -2652.129430 13.2136 BFGS: 9806 13:13:36 -2652.129430 13.2136 BFGS: 9807 13:13:36 -2652.129430 13.2136 BFGS: 9808 13:13:37 -2652.129430 13.2136 BFGS: 9809 13:13:37 -2652.129430 13.2136 BFGS: 9810 13:13:37 -2652.129430 13.2136 BFGS: 9811 13:13:38 -2652.129430 13.2136 BFGS: 9812 13:13:38 -2652.129430 13.2136 BFGS: 9813 13:13:39 -2652.129430 13.2136 BFGS: 9814 13:13:39 -2652.129430 13.2136 BFGS: 9815 13:13:39 -2652.129430 13.2136 BFGS: 9816 13:13:39 -2652.129430 13.2136 BFGS: 9817 13:13:40 -2652.129430 13.2136 BFGS: 9818 13:13:40 -2652.129430 13.2136 BFGS: 9819 13:13:41 -2652.129430 13.2136 BFGS: 9820 13:13:41 -2652.129430 13.2136 BFGS: 9821 13:13:41 -2652.129430 13.2136 BFGS: 9822 13:13:42 -2652.129430 13.2136 BFGS: 9823 13:13:42 -2652.129430 13.2136 BFGS: 9824 13:13:42 -2652.129430 13.2136 BFGS: 9825 13:13:43 -2652.129430 13.2136 BFGS: 9826 13:13:43 -2652.129430 13.2136 BFGS: 9827 13:13:43 -2652.129430 13.2136 BFGS: 9828 13:13:44 -2652.129430 13.2136 BFGS: 9829 13:13:44 -2652.129430 13.2136 BFGS: 9830 13:13:44 -2652.129430 13.2136 BFGS: 9831 13:13:45 -2652.129430 13.2136 BFGS: 9832 13:13:45 -2652.129430 13.2136 BFGS: 9833 13:13:46 -2652.129430 13.2136 BFGS: 9834 13:13:46 -2652.129430 13.2136 BFGS: 9835 13:13:46 -2652.129430 13.2136 BFGS: 9836 13:13:47 -2652.129430 13.2136 BFGS: 9837 13:13:47 -2652.129430 13.2136 BFGS: 9838 13:13:48 -2652.129430 13.2136 BFGS: 9839 13:13:48 -2652.129430 13.2136 BFGS: 9840 13:13:48 -2652.129430 13.2136 BFGS: 9841 13:13:49 -2652.129430 13.2136 BFGS: 9842 13:13:49 -2652.129430 13.2136 BFGS: 9843 13:13:50 -2652.129430 13.2136 BFGS: 9844 13:13:50 -2652.129430 13.2136 BFGS: 9845 13:13:51 -2652.129430 13.2136 BFGS: 9846 13:13:51 -2652.129430 13.2136 BFGS: 9847 13:13:51 -2652.129430 13.2136 BFGS: 9848 13:13:52 -2652.129430 13.2136 BFGS: 9849 13:13:52 -2652.129430 13.2136 BFGS: 9850 13:13:52 -2652.129430 13.2136 BFGS: 9851 13:13:53 -2652.129430 13.2136 BFGS: 9852 13:13:53 -2652.129430 13.2136 BFGS: 9853 13:13:53 -2652.129430 13.2136 BFGS: 9854 13:13:54 -2652.129430 13.2136 BFGS: 9855 13:13:54 -2652.129430 13.2136 BFGS: 9856 13:13:55 -2652.129430 13.2136 BFGS: 9857 13:13:55 -2652.129430 13.2136 BFGS: 9858 13:13:55 -2652.129430 13.2136 BFGS: 9859 13:13:56 -2652.129430 13.2136 BFGS: 9860 13:13:56 -2652.129430 13.2136 BFGS: 9861 13:13:56 -2652.129430 13.2136 BFGS: 9862 13:13:57 -2652.129430 13.2136 BFGS: 9863 13:13:57 -2652.129430 13.2136 BFGS: 9864 13:13:58 -2652.129430 13.2136 BFGS: 9865 13:13:58 -2652.129430 13.2136 BFGS: 9866 13:13:58 -2652.129430 13.2136 BFGS: 9867 13:13:59 -2652.129430 13.2136 BFGS: 9868 13:13:59 -2652.129430 13.2136 BFGS: 9869 13:14:00 -2652.129430 13.2136 BFGS: 9870 13:14:00 -2652.129430 13.2136 BFGS: 9871 13:14:01 -2652.129430 13.2136 BFGS: 9872 13:14:01 -2652.129430 13.2136 BFGS: 9873 13:14:01 -2652.129430 13.2136 BFGS: 9874 13:14:02 -2652.129430 13.2136 BFGS: 9875 13:14:02 -2652.129430 13.2136 BFGS: 9876 13:14:02 -2652.129430 13.2136 BFGS: 9877 13:14:03 -2652.129430 13.2136 BFGS: 9878 13:14:03 -2652.129430 13.2136 BFGS: 9879 13:14:03 -2652.129430 13.2136 BFGS: 9880 13:14:04 -2652.129430 13.2136 BFGS: 9881 13:14:04 -2652.129430 13.2136 BFGS: 9882 13:14:05 -2652.129430 13.2136 BFGS: 9883 13:14:05 -2652.129430 13.2136 BFGS: 9884 13:14:05 -2652.129430 13.2136 BFGS: 9885 13:14:06 -2652.129430 13.2136 BFGS: 9886 13:14:06 -2652.129430 13.2136 BFGS: 9887 13:14:06 -2652.129430 13.2136 BFGS: 9888 13:14:07 -2652.129430 13.2136 BFGS: 9889 13:14:07 -2652.129430 13.2136 BFGS: 9890 13:14:08 -2652.129430 13.2136 BFGS: 9891 13:14:08 -2652.129430 13.2136 BFGS: 9892 13:14:08 -2652.129430 13.2136 BFGS: 9893 13:14:09 -2652.129430 13.2136 BFGS: 9894 13:14:09 -2652.129430 13.2136 BFGS: 9895 13:14:09 -2652.129430 13.2136 BFGS: 9896 13:14:10 -2652.129430 13.2136 BFGS: 9897 13:14:10 -2652.129430 13.2136 BFGS: 9898 13:14:11 -2652.129430 13.2136 BFGS: 9899 13:14:11 -2652.129430 13.2136 BFGS: 9900 13:14:12 -2652.129430 13.2136 BFGS: 9901 13:14:12 -2652.129430 13.2136 BFGS: 9902 13:14:12 -2652.129430 13.2136 BFGS: 9903 13:14:13 -2652.129430 13.2136 BFGS: 9904 13:14:13 -2652.129430 13.2136 BFGS: 9905 13:14:14 -2652.129430 13.2136 BFGS: 9906 13:14:14 -2652.129430 13.2136 BFGS: 9907 13:14:14 -2652.129430 13.2136 BFGS: 9908 13:14:15 -2652.129430 13.2136 BFGS: 9909 13:14:15 -2652.129430 13.2136 BFGS: 9910 13:14:15 -2652.129430 13.2136 BFGS: 9911 13:14:16 -2652.129430 13.2136 BFGS: 9912 13:14:16 -2652.129430 13.2136 BFGS: 9913 13:14:17 -2652.129430 13.2136 BFGS: 9914 13:14:17 -2652.129430 13.2136 BFGS: 9915 13:14:17 -2652.129430 13.2136 BFGS: 9916 13:14:18 -2652.129430 13.2136 BFGS: 9917 13:14:18 -2652.129430 13.2136 BFGS: 9918 13:14:18 -2652.129430 13.2136 BFGS: 9919 13:14:19 -2652.129430 13.2136 BFGS: 9920 13:14:19 -2652.129430 13.2136 BFGS: 9921 13:14:20 -2652.129430 13.2136 BFGS: 9922 13:14:20 -2652.129430 13.2136 BFGS: 9923 13:14:20 -2652.129430 13.2136 BFGS: 9924 13:14:21 -2652.129430 13.2136 BFGS: 9925 13:14:21 -2652.129430 13.2136 BFGS: 9926 13:14:22 -2652.129430 13.2136 BFGS: 9927 13:14:22 -2652.129430 13.2136 BFGS: 9928 13:14:22 -2652.129430 13.2136 BFGS: 9929 13:14:23 -2652.129430 13.2136 BFGS: 9930 13:14:23 -2652.129430 13.2136 BFGS: 9931 13:14:23 -2652.129430 13.2136 BFGS: 9932 13:14:24 -2652.129430 13.2136 BFGS: 9933 13:14:24 -2652.129430 13.2136 BFGS: 9934 13:14:24 -2652.129430 13.2136 BFGS: 9935 13:14:25 -2652.129430 13.2136 BFGS: 9936 13:14:25 -2652.129430 13.2136 BFGS: 9937 13:14:25 -2652.129430 13.2136 BFGS: 9938 13:14:26 -2652.129430 13.2136 BFGS: 9939 13:14:26 -2652.129430 13.2136 BFGS: 9940 13:14:26 -2652.129430 13.2136 BFGS: 9941 13:14:27 -2652.129430 13.2136 BFGS: 9942 13:14:27 -2652.129430 13.2136 BFGS: 9943 13:14:27 -2652.129430 13.2136 BFGS: 9944 13:14:28 -2652.129430 13.2136 BFGS: 9945 13:14:28 -2652.129430 13.2136 BFGS: 9946 13:14:28 -2652.129430 13.2136 BFGS: 9947 13:14:29 -2652.129430 13.2136 BFGS: 9948 13:14:29 -2652.129430 13.2136 BFGS: 9949 13:14:29 -2652.129430 13.2136 BFGS: 9950 13:14:30 -2652.129430 13.2136 BFGS: 9951 13:14:30 -2652.129430 13.2136 BFGS: 9952 13:14:30 -2652.129430 13.2136 BFGS: 9953 13:14:31 -2652.129430 13.2136 BFGS: 9954 13:14:31 -2652.129430 13.2136 BFGS: 9955 13:14:31 -2652.129430 13.2136 BFGS: 9956 13:14:32 -2652.129430 13.2136 BFGS: 9957 13:14:32 -2652.129430 13.2136 BFGS: 9958 13:14:32 -2652.129430 13.2136 BFGS: 9959 13:14:33 -2652.129430 13.2136 BFGS: 9960 13:14:33 -2652.129430 13.2136 BFGS: 9961 13:14:33 -2652.129430 13.2136 BFGS: 9962 13:14:34 -2652.129430 13.2136 BFGS: 9963 13:14:34 -2652.129430 13.2136 BFGS: 9964 13:14:34 -2652.129430 13.2136 BFGS: 9965 13:14:35 -2652.129430 13.2136 BFGS: 9966 13:14:35 -2652.129430 13.2136 BFGS: 9967 13:14:35 -2652.129430 13.2136 BFGS: 9968 13:14:36 -2652.129430 13.2136 BFGS: 9969 13:14:36 -2652.129430 13.2136 BFGS: 9970 13:14:36 -2652.129430 13.2136 BFGS: 9971 13:14:37 -2652.129430 13.2136 BFGS: 9972 13:14:37 -2652.129430 13.2136 BFGS: 9973 13:14:38 -2652.129430 13.2136 BFGS: 9974 13:14:38 -2652.129430 13.2136 BFGS: 9975 13:14:38 -2652.129430 13.2136 BFGS: 9976 13:14:39 -2652.129430 13.2136 BFGS: 9977 13:14:39 -2652.129430 13.2136 BFGS: 9978 13:14:39 -2652.129430 13.2136 BFGS: 9979 13:14:40 -2652.129430 13.2136 BFGS: 9980 13:14:40 -2652.129430 13.2136 BFGS: 9981 13:14:40 -2652.129430 13.2136 BFGS: 9982 13:14:41 -2652.129430 13.2136 BFGS: 9983 13:14:41 -2652.129430 13.2136 BFGS: 9984 13:14:42 -2652.129430 13.2136 BFGS: 9985 13:14:42 -2652.129430 13.2136 BFGS: 9986 13:14:43 -2652.129430 13.2136 BFGS: 9987 13:14:43 -2652.129430 13.2136 BFGS: 9988 13:14:43 -2652.129430 13.2136 BFGS: 9989 13:14:44 -2652.129430 13.2136 BFGS: 9990 13:14:44 -2652.129430 13.2136 BFGS: 9991 13:14:44 -2652.129430 13.2136 BFGS: 9992 13:14:45 -2652.129430 13.2136 BFGS: 9993 13:14:45 -2652.129430 13.2136 BFGS: 9994 13:14:45 -2652.129430 13.2136 BFGS: 9995 13:14:46 -2652.129430 13.2136 BFGS: 9996 13:14:46 -2652.129430 13.2136 BFGS: 9997 13:14:46 -2652.129430 13.2136 BFGS: 9998 13:14:47 -2652.129430 13.2136 BFGS: 9999 13:14:47 -2652.129430 13.2136 BFGS: 10000 13:14:47 -2652.129430 13.2136 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 24.46806290013345 eV/Angstrom Maximum stress component: 4.81815824950375 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.13250229 0.77016372 0.14326827] [0.86749771 0.22983628 0.64326827] [0.63250229 0.72983628 0.14326827] [0.36749771 0.27016372 0.64326827] [0.51553013 0.57323072 0.66869465] [0.48446987 0.42676928 0.16869465] [0.01553013 0.92676928 0.66869465] [0.98446987 0.07323072 0.16869465] [0.01519505 0.58523612 0.03478649] [0.98480495 0.41476388 0.53478649] [0.51519505 0.91476388 0.03478649] [0.48480495 0.08523612 0.53478649] [0.96987108 0.74411841 0.38044179] [0.03012892 0.25588159 0.88044179] [0.46987108 0.75588159 0.38044179] [0.53012892 0.24411841 0.88044179] [0.99166816 0.60786137 0.27584781] [0.00833184 0.39213863 0.77584781] [0.49166816 0.89213863 0.27584781] [0.50833184 0.10786137 0.77584781] [0.40704001 0.63623374 0.34352789] [0.59295999 0.36376626 0.84352789] [0.90704001 0.86376626 0.34352789] [0.09295999 0.13623374 0.84352789] [0.87832769 0.57892206 0.29871738] [0.12167231 0.42107794 0.79871738] [0.37832769 0.92107794 0.29871738] [0.62167231 0.07892206 0.79871738] [0.89919306 0.50862838 0.49572321] [0.10080694 0.49137162 0.99572321] [0.39919306 0.99137162 0.49572321] [0.60080694 0.00862838 0.99572321] [0.08201593 0.44773262 0.3896643 ] [0.91798407 0.55226738 0.8896643 ] [0.58201593 0.05226738 0.3896643 ] [0.41798407 0.94773262 0.8896643 ] [0.09145103 0.54139972 0.21504967] [0.90854897 0.45860028 0.71504967] [0.59145103 0.95860028 0.21504967] [0.40854897 0.04139972 0.71504967] [0.69759973 0.21482804 0.07723888] [0.30240027 0.78517196 0.57723888] [0.19759973 0.28517196 0.07723888] [0.80240027 0.71482804 0.57723888] [0.94427496 0.38657989 0.14882379] [0.05572504 0.61342011 0.64882379] [0.44427496 0.11342011 0.14882379] [0.55572504 0.88657989 0.64882379] [0.38460013 0.76608838 0.05530257] [0.61539987 0.23391162 0.55530257] [0.88460013 0.73391162 0.05530257] [0.11539987 0.26608838 0.55530257] [0.77318088 0.96019862 0.8800368 ] [0.22681912 0.03980138 0.3800368 ] [0.27318088 0.53980138 0.8800368 ] [0.72681912 0.46019862 0.3800368 ] [0.75553027 0.98628933 0.38104281] [0.24446973 0.01371067 0.88104281] [0.25553027 0.51371067 0.38104281] [0.74446973 0.48628933 0.88104281]] cellpar = Cell([5.112107584280417, 4.348315774280408, 2.5056882838583774]) forces = [[ 2.92370069 9.34154909 -4.36158688] [ -2.92370069 -9.34154909 -4.36158688] [ 2.92370069 -9.34154909 -4.36158688] [ -2.92370069 9.34154909 -4.36158688] [ 16.39609171 -5.20854401 -11.54522328] [-16.39609171 5.20854401 -11.54522328] [ 16.39609171 5.20854401 -11.54522328] [-16.39609171 -5.20854401 -11.54522328] [ 1.31190051 -1.71871477 6.89334555] [ -1.31190051 1.71871477 6.89334555] [ 1.31190051 1.71871477 6.89334555] [ -1.31190051 -1.71871477 6.89334555] [ -2.61661264 -2.15800474 6.27459001] [ 2.61661264 2.15800474 6.27459001] [ -2.61661264 2.15800474 6.27459001] [ 2.61661264 -2.15800474 6.27459001] [ 3.085396 4.06836063 0.9886211 ] [ -3.085396 -4.06836063 0.9886211 ] [ 3.085396 -4.06836063 0.9886211 ] [ -3.085396 4.06836063 0.9886211 ] [ 5.25074698 -2.05988954 -5.18621492] [ -5.25074698 2.05988954 -5.18621492] [ 5.25074698 2.05988954 -5.18621492] [ -5.25074698 -2.05988954 -5.18621492] [-24.4680629 9.5789364 -2.35405159] [ 24.4680629 -9.5789364 -2.35405159] [-24.4680629 -9.5789364 -2.35405159] [ 24.4680629 9.5789364 -2.35405159] [ -5.40106353 -5.6126888 -3.97515589] [ 5.40106353 5.6126888 -3.97515589] [ -5.40106353 5.6126888 -3.97515589] [ 5.40106353 -5.6126888 -3.97515589] [ -0.20856019 5.42193875 1.58171318] [ 0.20856019 -5.42193875 1.58171318] [ -0.20856019 -5.42193875 1.58171318] [ 0.20856019 5.42193875 1.58171318] [ -6.0727787 3.28795065 11.28817448] [ 6.0727787 -3.28795065 11.28817448] [ -6.0727787 -3.28795065 11.28817448] [ 6.0727787 3.28795065 11.28817448] [ -2.36071242 5.44949676 -6.18417535] [ 2.36071242 -5.44949676 -6.18417535] [ -2.36071242 -5.44949676 -6.18417535] [ 2.36071242 5.44949676 -6.18417535] [ -4.86173403 0.91009652 1.74256335] [ 4.86173403 -0.91009652 1.74256335] [ -4.86173403 -0.91009652 1.74256335] [ 4.86173403 0.91009652 1.74256335] [ -2.01393059 -12.75531522 0.92126129] [ 2.01393059 12.75531522 0.92126129] [ -2.01393059 12.75531522 0.92126129] [ 2.01393059 -12.75531522 0.92126129] [ -1.03422603 9.54200954 1.37998736] [ 1.03422603 -9.54200954 1.37998736] [ -1.03422603 -9.54200954 1.37998736] [ 1.03422603 9.54200954 1.37998736] [ 5.98810062 -3.95290135 2.53615158] [ -5.98810062 3.95290135 2.53615158] [ 5.98810062 3.95290135 2.53615158] [ -5.98810062 -3.95290135 2.53615158]] stress = [-4.81815825 -1.17018242 -2.42290654 0. 0. 0. ] energy per atom = -44.20215716941113 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0