element(s): ['C', 'H'] AFLOW prototype label: A19B34_mP106_4_19a_34a 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', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28', 'x29', 'y29', 'z29', 'x30', 'y30', 'z30', 'x31', 'y31', 'z31', 'x32', 'y32', 'z32', 'x33', 'y33', 'z33', 'x34', 'y34', 'z34', 'x35', 'y35', 'z35', 'x36', 'y36', 'z36', 'x37', 'y37', 'z37', 'x38', 'y38', 'z38', 'x39', 'y39', 'z39', 'x40', 'y40', 'z40', 'x41', 'y41', 'z41', 'x42', 'y42', 'z42', 'x43', 'y43', 'z43', 'x44', 'y44', 'z44', 'x45', 'y45', 'z45', 'x46', 'y46', 'z46', 'x47', 'y47', 'z47', 'x48', 'y48', 'z48', 'x49', 'y49', 'z49', 'x50', 'y50', 'z50', 'x51', 'y51', 'z51', 'x52', 'y52', 'z52', 'x53', 'y53', 'z53'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.217', '0.6854774', '0.97864848', '75.4433', '0.2244214', '0.64521308', '0.25440033', '0.21423337', '0.55250781', '0.38027453', '0.12936453', '0.26553692', '0.33145985', '0.31791997', '0.34323149', '0.045568094', '0.098513754', '0.98410242', '0.95372547', '0.23897879', '0.75978159', '0.82592617', '0.21208361', '0.95556287', '0.84380449', '0.31275446', '0.017021167', '0.61081548', '0.197979', '0.040373234', '0.72042929', '0.16563403', '0.23463561', '0.73143352', '0.23886711', '0.35457486', '0.36755872', '0.14433061', '0.30653143', '0.60831987', '0.35118893', '0.61668432', '0.16415908', '0.38189479', '0.42263023', '0.14078556', '0.36466922', '0.32647477', '0.26841503', '0.40112684', '0.1343099', '0.25410595', '0.41262174', '0.058745419', '0.37949804', '0.29562007', '0.087335781', '0.4854038', '0.25593345', '0.27991591', '0.49532271', '0.91753492', '0.75823831', '0.19244295', '0.87936655', '0.47177587', '0.30501679', '0.33929665', '0.87907139', '0.59837969', '0.39109138', '0.085325878', '0.6342642', '0.70855913', '0.51770485', '0.13078007', '0.080334137', '0.12217041', '0.97613271', '0.11082781', '0.92009508', '0.03938457', '0.015420781', '0.92828955', '0.93253488', '0.22235286', '0.69285311', '0.9171036', '0.17854668', '0.69861309', '0.77309944', '0.21797931', '0.36491881', '0.070269702', '0.33337545', '0.20229992', '0.035295056', '0.35497325', '0.40196662', '0.95230983', '0.11126156', '0.32193406', '0.2462028', '0.044629409', '0.28197178', '0.40687959', '0.14330027', '0.1254491', '0.31452311', '0.3346553', '0.73350742', '0.77468745', '0.48911272', '0.12048165', '0.18218427', '0.28157929', '0.61130352', '0.42639409', '0.87753336', '0.076725698', '0.55689693', '0.79257571', '0.28534907', '0.72886826', '0.15135241', '0.59954823', '0.21112139', '0.57847972', '0.17696339', '0.79471124', '0.64272149', '0.18359645', '0.92596437', '0.51822274', '0.9134298', '0.90361871', '0.43276528', '0.3896154', '0.31195161', '0.24114136', '0.30695745', '0.75682942', '0.66680819', '0.55872759', '0.78102789', '0.50938174', '0.62231562', '0.59342576', '0.56535359', '0.4188905', '0.62963967', '0.77943127', '0.51050957', '0.53732483', '0.33324277', '0.354779', '0.51576697', '0.93690072', '0.74014965', '0.40945744', '0.12044833', '0.44530336', '0.62021269'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] representative atom coordinates = [[0.74559967 0.64521308 0.2244214 ] [0.61972547 0.55250781 0.21423337] [0.66854015 0.26553692 0.12936453] [0.95443191 0.34323149 0.31791997] [0.04627453 0.98410242 0.09851375] [0.17407383 0.75978159 0.23897879] [0.15619551 0.95556287 0.21208361] [0.38918452 0.01702117 0.31275446] [0.27957071 0.04037323 0.197979 ] [0.26856648 0.23463561 0.16563403] [0.63244128 0.35457486 0.23886711] [0.39168013 0.30653143 0.14433061] [0.83584092 0.61668432 0.35118893] [0.85921444 0.42263023 0.38189479] [0.73158497 0.32647477 0.36466922] [0.74589405 0.1343099 0.40112684] [0.62050196 0.05874542 0.41262174] [0.5145962 0.08733578 0.29562007] [0.50467729 0.27991591 0.25593345] [0.80755705 0.75823831 0.91753492] [0.69498321 0.47177587 0.87936655] [0.40162031 0.87907139 0.33929665] [0.3657358 0.08532588 0.39109138] [0.86921993 0.51770485 0.70855913] [0.02386729 0.12217041 0.08033414] [0.96061543 0.92009508 0.11082781] [0.06746512 0.92828955 0.01542078] [0.0828964 0.69285311 0.22235286] [0.22690056 0.69861309 0.17854668] [0.9297303 0.36491881 0.21797931] [0.96470494 0.20229992 0.33337545] [0.04769017 0.40196662 0.35497325] [0.7537972 0.32193406 0.11126156] [0.59312041 0.28197178 0.04462941] [0.68547689 0.1254491 0.14330027] [0.22531255 0.73350742 0.3346553 ] [0.81781573 0.12048165 0.48911272] [0.57360591 0.61130352 0.28157929] [0.44310307 0.0767257 0.87753336] [0.27113174 0.28534907 0.79257571] [0.78887861 0.59954823 0.15135241] [0.20528876 0.17696339 0.57847972] [0.07403563 0.18359645 0.64272149] [0.09638129 0.9134298 0.51822274] [0.68804839 0.3896154 0.43276528] [0.24317058 0.30695745 0.24114136] [0.21897211 0.55872759 0.66680819] [0.40657424 0.62231562 0.50938174] [0.37036033 0.4188905 0.56535359] [0.46267517 0.51050957 0.77943127] [0.48423303 0.354779 0.33324277] [0.59054256 0.74014965 0.93690072] [0.37978731 0.44530336 0.12044833]] spacegroup = 4 cell = [[10.9775, 0, 0], [0, 7.689, 0], [-2.8192579179051, 0, 10.856927456345]] ========================================= Step Time Energy fmax BFGS: 0 11:38:45 -689.722169 10.2935 BFGS: 1 11:38:45 -692.254251 23.3522 BFGS: 2 11:38:46 -704.487115 17.0960 BFGS: 3 11:38:47 -709.586265 10.6653 BFGS: 4 11:38:47 -708.840624 15.4727 BFGS: 5 11:38:48 -709.185848 9.3475 BFGS: 6 11:38:49 -705.859803 18.5654 BFGS: 7 11:38:49 -706.709209 19.2769 BFGS: 8 11:38:50 -707.894084 20.8166 BFGS: 9 11:38:50 -709.529059 18.6967 BFGS: 10 11:38:50 -711.344886 13.1925 BFGS: 11 11:38:51 -712.746987 15.6607 BFGS: 12 11:38:52 -714.090465 10.4545 BFGS: 13 11:38:52 -716.835578 15.1368 BFGS: 14 11:38:52 -720.621586 13.2774 BFGS: 15 11:38:52 -725.286655 16.6203 BFGS: 16 11:38:52 -730.141703 21.3501 BFGS: 17 11:38:53 -734.881049 29.3641 BFGS: 18 11:38:53 -738.454936 32.0936 BFGS: 19 11:38:53 -742.465889 29.5041 BFGS: 20 11:38:53 -747.719794 28.8733 BFGS: 21 11:38:53 -753.354392 28.3594 BFGS: 22 11:38:54 -759.166610 26.7642 BFGS: 23 11:38:54 -764.779449 28.0967 BFGS: 24 11:38:54 -771.070480 34.9268 BFGS: 25 11:38:55 -777.200997 46.8554 BFGS: 26 11:38:55 -783.405092 49.6995 BFGS: 27 11:38:55 -790.492268 59.6998 BFGS: 28 11:38:56 -798.135677 72.0263 BFGS: 29 11:38:57 -806.553603 81.6277 BFGS: 30 11:38:57 -815.618251 75.1333 BFGS: 31 11:38:57 -825.403275 69.9174 BFGS: 32 11:38:57 -835.038066 54.5791 BFGS: 33 11:38:58 -846.423623 49.7994 BFGS: 34 11:38:58 -858.234409 61.9789 BFGS: 35 11:38:58 -870.059604 56.7995 BFGS: 36 11:38:59 -881.224355 62.3999 BFGS: 37 11:38:59 -892.923458 56.5932 BFGS: 38 11:38:59 -905.892988 51.2157 BFGS: 39 11:39:00 -918.315983 44.3005 BFGS: 40 11:39:00 -930.472524 42.2475 BFGS: 41 11:39:01 -942.482603 45.2543 BFGS: 42 11:39:01 -952.903881 50.0518 BFGS: 43 11:39:01 -962.504942 58.0285 BFGS: 44 11:39:01 -972.566589 64.3121 BFGS: 45 11:39:02 -983.139172 78.4050 BFGS: 46 11:39:02 -993.316549 83.1156 BFGS: 47 11:39:02 -1000.670700 89.1361 BFGS: 48 11:39:02 -1014.300195 92.8175 BFGS: 49 11:39:02 -1027.987944 87.5303 BFGS: 50 11:39:03 -1041.331029 90.8712 BFGS: 51 11:39:03 -1053.906873 88.1420 BFGS: 52 11:39:03 -1066.062879 74.9133 BFGS: 53 11:39:04 -1078.036982 63.3886 BFGS: 54 11:39:04 -1089.548923 72.6976 BFGS: 55 11:39:05 -1100.623450 80.4692 BFGS: 56 11:39:05 -1112.351324 92.2036 BFGS: 57 11:39:05 -1125.732627 109.8181 BFGS: 58 11:39:06 -1138.177567 102.6379 BFGS: 59 11:39:06 -1147.742442 116.3854 BFGS: 60 11:39:06 -1161.906540 109.7724 BFGS: 61 11:39:07 -1175.898414 108.2930 BFGS: 62 11:39:07 -1190.005372 104.2389 BFGS: 63 11:39:07 -1203.518539 95.5551 BFGS: 64 11:39:08 -1216.780609 93.0606 BFGS: 65 11:39:09 -1229.891566 85.7692 BFGS: 66 11:39:09 -1242.939238 83.0046 BFGS: 67 11:39:10 -1255.967886 88.3800 BFGS: 68 11:39:10 -1269.329077 89.3250 BFGS: 69 11:39:10 -1282.624172 97.5185 BFGS: 70 11:39:11 -1299.507298 84.9886 BFGS: 71 11:39:11 -1315.864642 86.0550 BFGS: 72 11:39:12 -1331.486840 78.4727 BFGS: 73 11:39:12 -1351.670991 66.1550 BFGS: 74 11:39:12 -1369.389494 69.7887 BFGS: 75 11:39:12 -1385.337631 62.8261 BFGS: 76 11:39:13 -1398.583957 56.9258 BFGS: 77 11:39:13 -1411.451655 48.2437 BFGS: 78 11:39:13 -1424.727488 40.3320 BFGS: 79 11:39:13 -1438.530141 35.3522 BFGS: 80 11:39:14 -1451.852980 36.0524 BFGS: 81 11:39:14 -1464.752119 39.5538 BFGS: 82 11:39:15 -1476.514405 42.4428 BFGS: 83 11:39:15 -1485.295350 42.9593 BFGS: 84 11:39:15 -1498.147246 44.0649 BFGS: 85 11:39:16 -1509.604427 42.5853 BFGS: 86 11:39:16 -1519.848070 45.2903 BFGS: 87 11:39:16 -1529.788868 46.4507 BFGS: 88 11:39:17 -1539.980694 52.7837 BFGS: 89 11:39:17 -1551.509375 55.9747 BFGS: 90 11:39:17 -1563.392046 59.9980 BFGS: 91 11:39:18 -1575.031743 66.7702 BFGS: 92 11:39:18 -1585.442997 67.8399 BFGS: 93 11:39:18 -1594.581253 69.7846 BFGS: 94 11:39:19 -1604.238865 70.1134 BFGS: 95 11:39:19 -1614.111820 69.8829 BFGS: 96 11:39:19 -1624.068152 69.0604 BFGS: 97 11:39:19 -1633.263199 69.2327 BFGS: 98 11:39:20 -1643.264591 66.2722 BFGS: 99 11:39:20 -1652.705177 63.0784 BFGS: 100 11:39:20 -1662.845541 65.8961 BFGS: 101 11:39:20 -1672.879532 58.8547 BFGS: 102 11:39:20 -1682.162610 52.6284 BFGS: 103 11:39:20 -1689.207049 47.9349 BFGS: 104 11:39:20 -1697.450632 50.2027 BFGS: 105 11:39:21 -1703.370513 53.7320 BFGS: 106 11:39:21 -1711.585030 51.2387 BFGS: 107 11:39:22 -1719.179345 47.6861 BFGS: 108 11:39:22 -1726.920757 47.3547 BFGS: 109 11:39:22 -1734.609109 46.8554 BFGS: 110 11:39:22 -1741.736795 45.5895 BFGS: 111 11:39:23 -1748.765290 43.3761 BFGS: 112 11:39:23 -1755.512356 44.2220 BFGS: 113 11:39:24 -1762.300002 47.3459 BFGS: 114 11:39:24 -1769.057196 48.6621 BFGS: 115 11:39:24 -1777.239713 54.8986 BFGS: 116 11:39:24 -1786.227884 48.6518 BFGS: 117 11:39:25 -1795.896061 40.6041 BFGS: 118 11:39:26 -1804.690119 41.2097 BFGS: 119 11:39:26 -1813.345171 41.9878 BFGS: 120 11:39:26 -1823.533809 38.1230 BFGS: 121 11:39:27 -1833.885921 36.5023 BFGS: 122 11:39:28 -1843.540869 33.9055 BFGS: 123 11:39:28 -1850.981712 31.7367 BFGS: 124 11:39:28 -1856.194438 46.0088 BFGS: 125 11:39:29 -1864.544085 47.5332 BFGS: 126 11:39:30 -1873.233632 33.1884 BFGS: 127 11:39:30 -1880.527190 27.8916 BFGS: 128 11:39:31 -1887.804982 30.3527 BFGS: 129 11:39:31 -1895.298482 28.9098 BFGS: 130 11:39:32 -1902.272449 31.3924 BFGS: 131 11:39:32 -1909.083879 33.6413 BFGS: 132 11:39:32 -1916.198428 32.1812 BFGS: 133 11:39:32 -1923.262435 34.2171 BFGS: 134 11:39:33 -1930.077543 32.7100 BFGS: 135 11:39:33 -1935.991732 31.3530 BFGS: 136 11:39:33 -1941.267772 31.2176 BFGS: 137 11:39:34 -1946.025298 30.5687 BFGS: 138 11:39:34 -1950.223901 32.5746 BFGS: 139 11:39:35 -1954.003576 34.5017 BFGS: 140 11:39:35 -1957.891118 35.6198 BFGS: 141 11:39:35 -1963.002571 36.1617 BFGS: 142 11:39:35 -1967.574530 36.0495 BFGS: 143 11:39:36 -1973.983070 34.0904 BFGS: 144 11:39:36 -1978.973436 25.8219 BFGS: 145 11:39:37 -1984.168375 35.1595 BFGS: 146 11:39:37 -1988.604957 26.2895 BFGS: 147 11:39:37 -1994.054413 21.7144 BFGS: 148 11:39:38 -1998.681479 24.8255 BFGS: 149 11:39:38 -2003.281008 26.4321 BFGS: 150 11:39:38 -2007.532084 27.3015 BFGS: 151 11:39:39 -2011.559618 29.7695 BFGS: 152 11:39:39 -2016.030125 33.4715 BFGS: 153 11:39:40 -2018.799298 40.8914 BFGS: 154 11:39:40 -2022.191082 42.2607 BFGS: 155 11:39:41 -2023.531324 37.4824 BFGS: 156 11:39:41 -2024.891852 52.3549 BFGS: 157 11:39:42 -2027.978841 38.8216 BFGS: 158 11:39:42 -2029.559492 44.3005 BFGS: 159 11:39:42 -2032.404578 30.2096 BFGS: 160 11:39:42 -2026.474450 45.5227 BFGS: 161 11:39:43 -2032.581912 30.2993 BFGS: 162 11:39:43 -2035.989610 29.9738 BFGS: 163 11:39:43 -2037.748241 34.1113 BFGS: 164 11:39:43 -2035.155369 36.0659 BFGS: 165 11:39:43 -2038.998446 31.3188 BFGS: 166 11:39:43 -2039.537356 32.9334 BFGS: 167 11:39:44 -2037.326087 39.2096 BFGS: 168 11:39:44 -2035.255964 52.3973 BFGS: 169 11:39:45 -2039.519277 43.8263 BFGS: 170 11:39:45 -2041.018405 39.3598 BFGS: 171 11:39:46 -2042.383465 37.0434 BFGS: 172 11:39:46 -2042.836180 31.4740 BFGS: 173 11:39:46 -2043.662754 36.9237 BFGS: 174 11:39:47 -2045.085836 32.7104 BFGS: 175 11:39:47 -2044.721383 34.6585 BFGS: 176 11:39:48 -2045.849117 43.5525 BFGS: 177 11:39:49 -2050.070887 25.7588 BFGS: 178 11:39:50 -2053.133159 27.4979 BFGS: 179 11:39:50 -2056.030357 22.6887 BFGS: 180 11:39:50 -2059.205142 20.3243 BFGS: 181 11:39:51 -2061.914880 18.2515 BFGS: 182 11:39:51 -2064.069692 18.3719 BFGS: 183 11:39:51 -2065.937363 22.5744 BFGS: 184 11:39:52 -2066.565310 28.5538 BFGS: 185 11:39:52 -2069.976241 29.0639 BFGS: 186 11:39:53 -2071.391244 21.4568 BFGS: 187 11:39:53 -2072.221663 32.6554 BFGS: 188 11:39:53 -2071.426808 28.3031 BFGS: 189 11:39:53 -2072.405675 22.3428 BFGS: 190 11:39:53 -2069.870828 41.0224 BFGS: 191 11:39:53 -2072.781017 36.4590 BFGS: 192 11:39:54 -2073.789086 26.4082 BFGS: 193 11:39:54 -2072.862062 27.0120 BFGS: 194 11:39:55 -2072.306649 39.6637 BFGS: 195 11:39:55 -2075.290358 23.2272 BFGS: 196 11:39:55 -2073.131500 55.9096 BFGS: 197 11:39:56 -2070.200535 45.1338 BFGS: 198 11:39:56 -2074.146730 24.0470 BFGS: 199 11:39:57 -2074.976681 21.6986 BFGS: 200 11:39:57 -2074.763174 32.3991 BFGS: 201 11:39:58 -2075.384145 26.4095 BFGS: 202 11:39:58 -2075.536948 24.1251 BFGS: 203 11:39:59 -2077.412216 24.3260 BFGS: 204 11:39:59 -2078.867557 16.9225 BFGS: 205 11:39:59 -2079.684547 22.5740 BFGS: 206 11:40:00 -2079.998029 20.2452 BFGS: 207 11:40:00 -2078.225025 32.7052 BFGS: 208 11:40:01 -2080.534854 22.7209 BFGS: 209 11:40:01 -2082.290263 15.2730 BFGS: 210 11:40:02 -2082.365121 20.7115 BFGS: 211 11:40:02 -2083.819670 12.3683 BFGS: 212 11:40:03 -2083.040973 21.3563 BFGS: 213 11:40:03 -2085.689557 12.7383 BFGS: 214 11:40:04 -2085.354898 16.4276 BFGS: 215 11:40:05 -2088.756388 11.7796 BFGS: 216 11:40:05 -2091.766764 14.1066 BFGS: 217 11:40:05 -2094.618667 17.0272 BFGS: 218 11:40:05 -2097.450544 20.5288 BFGS: 219 11:40:05 -2100.434766 24.6857 BFGS: 220 11:40:06 -2103.579340 28.6276 BFGS: 221 11:40:06 -2106.696919 34.2363 BFGS: 222 11:40:06 -2110.045996 38.6047 BFGS: 223 11:40:06 -2113.261907 43.4823 BFGS: 224 11:40:06 -2116.656388 47.5081 BFGS: 225 11:40:06 -2120.607780 49.1673 BFGS: 226 11:40:06 -2124.932668 48.1165 BFGS: 227 11:40:06 -2129.737074 50.4253 BFGS: 228 11:40:06 -2135.260464 49.5257 BFGS: 229 11:40:06 -2141.143151 49.5564 BFGS: 230 11:40:07 -2147.376730 47.6389 BFGS: 231 11:40:07 -2154.876858 42.7167 BFGS: 232 11:40:07 -2162.442337 42.6650 BFGS: 233 11:40:07 -2170.819317 43.7040 BFGS: 234 11:40:07 -2180.985611 43.9567 BFGS: 235 11:40:07 -2190.074748 42.9239 BFGS: 236 11:40:07 -2197.708005 40.5901 BFGS: 237 11:40:07 -2203.492697 32.4720 BFGS: 238 11:40:07 -2208.237721 32.3588 BFGS: 239 11:40:07 -2211.580818 44.2633 BFGS: 240 11:40:07 -2217.776631 50.9795 BFGS: 241 11:40:08 -2225.499002 28.6152 BFGS: 242 11:40:08 -2233.488779 30.4220 BFGS: 243 11:40:08 -2239.671927 22.9593 BFGS: 244 11:40:08 -2245.686014 32.7992 BFGS: 245 11:40:08 -2252.916710 33.6677 BFGS: 246 11:40:08 -2259.694098 30.1808 BFGS: 247 11:40:09 -2265.928650 44.6390 BFGS: 248 11:40:09 -2273.243414 35.2199 BFGS: 249 11:40:09 -2278.960025 39.2947 BFGS: 250 11:40:10 -2282.103677 55.6354 BFGS: 251 11:40:10 -2288.153204 37.6285 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BFGS: 602 11:42:29 -2897.893416 22.2645 BFGS: 603 11:42:29 -2898.270378 22.4417 BFGS: 604 11:42:30 -2898.644590 22.5881 BFGS: 605 11:42:30 -2899.013727 22.6572 BFGS: 606 11:42:30 -2899.377325 22.8473 BFGS: 607 11:42:31 -2899.733300 23.1676 BFGS: 608 11:42:32 -2900.082619 23.4769 BFGS: 609 11:42:32 -2900.423917 23.7495 BFGS: 610 11:42:33 -2900.759503 24.0219 BFGS: 611 11:42:33 -2901.088424 24.2470 BFGS: 612 11:42:34 -2901.413274 24.4859 BFGS: 613 11:42:34 -2901.733453 24.6720 BFGS: 614 11:42:35 -2902.051258 24.8779 BFGS: 615 11:42:35 -2902.366274 25.0374 BFGS: 616 11:42:36 -2902.680108 25.2156 BFGS: 617 11:42:36 -2902.992613 25.3548 BFGS: 618 11:42:36 -2903.304527 25.5114 BFGS: 619 11:42:37 -2903.616282 25.6354 BFGS: 620 11:42:37 -2903.928072 25.7762 BFGS: 621 11:42:38 -2904.240605 25.8878 BFGS: 622 11:42:38 -2904.553922 26.0178 BFGS: 623 11:42:39 -2904.868181 26.1247 BFGS: 624 11:42:39 -2905.183766 26.2406 BFGS: 625 11:42:40 -2905.500408 26.3496 BFGS: 626 11:42:40 -2905.818547 26.4483 BFGS: 627 11:42:41 -2906.138519 26.5578 BFGS: 628 11:42:41 -2906.460485 26.6461 BFGS: 629 11:42:42 -2906.784750 26.7606 BFGS: 630 11:42:42 -2907.111744 26.8394 BFGS: 631 11:42:43 -2907.441384 26.9572 BFGS: 632 11:42:43 -2907.774138 27.0326 BFGS: 633 11:42:44 -2908.110215 27.1455 BFGS: 634 11:42:44 -2908.450136 27.2208 BFGS: 635 11:42:45 -2908.794143 27.3256 BFGS: 636 11:42:46 -2909.143150 27.4069 BFGS: 637 11:42:46 -2909.497495 27.5057 BFGS: 638 11:42:47 -2909.858702 27.5910 BFGS: 639 11:42:47 -2910.225921 27.6841 BFGS: 640 11:42:48 -2910.602069 27.7740 BFGS: 641 11:42:48 -2910.985425 27.8587 BFGS: 642 11:42:49 -2911.379949 27.9548 BFGS: 643 11:42:50 -2911.782308 28.0320 BFGS: 644 11:42:50 -2912.194647 28.1326 BFGS: 645 11:42:51 -2912.601657 28.1979 BFGS: 646 11:42:51 -2913.002392 28.2933 BFGS: 647 11:42:52 -2913.403824 28.3526 BFGS: 648 11:42:52 -2913.804407 28.4374 BFGS: 649 11:42:53 -2914.207087 28.4906 BFGS: 650 11:42:53 -2914.612887 28.5695 BFGS: 651 11:42:54 -2915.025333 28.6246 BFGS: 652 11:42:54 -2915.443066 28.6933 BFGS: 653 11:42:54 -2915.869166 28.7527 BFGS: 654 11:42:55 -2916.303544 28.8164 BFGS: 655 11:42:55 -2916.737901 28.8724 BFGS: 656 11:42:56 -2917.169173 28.9307 BFGS: 657 11:42:56 -2917.597162 28.9786 BFGS: 658 11:42:57 -2918.022335 29.0424 BFGS: 659 11:42:57 -2918.443478 29.0783 BFGS: 660 11:42:58 -2918.860724 29.1368 BFGS: 661 11:42:58 -2919.273296 29.1674 BFGS: 662 11:42:59 -2919.681517 29.2216 BFGS: 663 11:43:00 -2920.084414 29.2478 BFGS: 664 11:43:00 -2920.482923 29.2913 BFGS: 665 11:43:01 -2920.875452 29.3152 BFGS: 666 11:43:01 -2921.261740 29.3538 BFGS: 667 11:43:02 -2921.640548 29.3727 BFGS: 668 11:43:03 -2922.009537 29.4039 BFGS: 669 11:43:03 -2922.365254 29.4126 BFGS: 670 11:43:04 -2922.704750 29.4313 BFGS: 671 11:43:04 -2923.022274 29.5739 BFGS: 672 11:43:05 -2923.320631 29.7711 BFGS: 673 11:43:05 -2923.618952 29.9699 BFGS: 674 11:43:05 -2923.916974 30.1564 BFGS: 675 11:43:06 -2924.214934 30.3484 BFGS: 676 11:43:06 -2924.514032 30.5300 BFGS: 677 11:43:07 -2924.811814 30.7184 BFGS: 678 11:43:07 -2925.111472 30.8930 BFGS: 679 11:43:08 -2925.410871 31.0764 BFGS: 680 11:43:08 -2925.711392 31.2450 BFGS: 681 11:43:09 -2926.013708 31.4243 BFGS: 682 11:43:10 -2926.316796 31.5898 BFGS: 683 11:43:10 -2926.620912 31.7635 BFGS: 684 11:43:11 -2926.925454 31.9265 BFGS: 685 11:43:11 -2927.229613 32.0931 BFGS: 686 11:43:12 -2927.534998 32.2551 BFGS: 687 11:43:12 -2927.841271 32.4170 BFGS: 688 11:43:13 -2928.146284 32.5784 BFGS: 689 11:43:13 -2928.451925 32.7336 BFGS: 690 11:43:14 -2928.758396 32.8939 BFGS: 691 11:43:14 -2929.066367 33.0450 BFGS: 692 11:43:15 -2929.374013 33.2110 BFGS: 693 11:43:15 -2929.681352 33.3544 BFGS: 694 11:43:16 -2929.988895 33.5136 BFGS: 695 11:43:16 -2930.295357 33.6572 BFGS: 696 11:43:17 -2930.601399 33.8125 BFGS: 697 11:43:17 -2930.908588 33.9559 BFGS: 698 11:43:18 -2931.216026 34.1072 BFGS: 699 11:43:18 -2931.523369 34.2528 BFGS: 700 11:43:19 -2931.830928 34.4009 BFGS: 701 11:43:19 -2932.139469 34.5409 BFGS: 702 11:43:20 -2932.445854 34.6840 BFGS: 703 11:43:20 -2932.752621 34.8313 BFGS: 704 11:43:21 -2933.056970 34.9696 BFGS: 705 11:43:21 -2933.359039 35.1152 BFGS: 706 11:43:22 -2933.652816 35.2434 BFGS: 707 11:43:22 -2933.949897 35.3835 BFGS: 708 11:43:23 -2934.244801 35.5164 BFGS: 709 11:43:23 -2934.536075 35.6505 BFGS: 710 11:43:24 -2934.827115 35.7811 BFGS: 711 11:43:25 -2935.117001 35.9124 BFGS: 712 11:43:25 -2935.409742 36.0439 BFGS: 713 11:43:26 -2935.700697 36.1747 BFGS: 714 11:43:27 -2935.991807 36.3054 BFGS: 715 11:43:27 -2936.286431 36.4391 BFGS: 716 11:43:28 -2936.586238 36.5759 BFGS: 717 11:43:28 -2936.895020 36.7193 BFGS: 718 11:43:29 -2937.213134 36.8686 BFGS: 719 11:43:29 -2937.534067 37.0197 BFGS: 720 11:43:30 -2937.858374 37.1717 BFGS: 721 11:43:30 -2938.186452 37.3280 BFGS: 722 11:43:31 -2938.517754 37.4818 BFGS: 723 11:43:31 -2938.856330 37.6454 BFGS: 724 11:43:31 -2939.200012 37.8118 BFGS: 725 11:43:32 -2939.556914 37.9867 BFGS: 726 11:43:32 -2939.926538 38.1791 BFGS: 727 11:43:32 -2940.315150 38.3781 BFGS: 728 11:43:33 -2940.721877 38.5936 BFGS: 729 11:43:34 -2941.141388 38.8163 BFGS: 730 11:43:35 -2941.570836 39.0478 BFGS: 731 11:43:35 -2942.005355 39.2767 BFGS: 732 11:43:36 -2942.446583 39.5086 BFGS: 733 11:43:37 -2942.890113 39.7464 BFGS: 734 11:43:37 -2943.336389 39.9758 BFGS: 735 11:43:38 -2943.782295 40.2041 BFGS: 736 11:43:38 -2944.229521 40.4316 BFGS: 737 11:43:39 -2944.672140 40.6471 BFGS: 738 11:43:39 -2945.114124 40.8690 BFGS: 739 11:43:40 -2945.549970 41.0804 BFGS: 740 11:43:40 -2945.982485 41.2930 BFGS: 741 11:43:41 -2946.407428 41.4903 BFGS: 742 11:43:41 -2946.825553 41.6906 BFGS: 743 11:43:42 -2947.234296 41.8712 BFGS: 744 11:43:42 -2947.636531 42.0600 BFGS: 745 11:43:43 -2948.031598 42.2270 BFGS: 746 11:43:43 -2948.423282 42.4115 BFGS: 747 11:43:44 -2948.809953 42.5716 BFGS: 748 11:43:44 -2949.193939 42.7453 BFGS: 749 11:43:45 -2949.575101 42.8997 BFGS: 750 11:43:45 -2949.954352 43.0676 BFGS: 751 11:43:46 -2950.332019 43.2212 BFGS: 752 11:43:46 -2950.707661 43.3867 BFGS: 753 11:43:47 -2951.082488 43.5417 BFGS: 754 11:43:47 -2951.455720 43.6953 BFGS: 755 11:43:48 -2951.828565 43.8519 BFGS: 756 11:43:48 -2952.200317 44.0000 BFGS: 757 11:43:49 -2952.571686 44.1567 BFGS: 758 11:43:49 -2952.942264 44.3027 BFGS: 759 11:43:50 -2953.313032 44.4603 BFGS: 760 11:43:50 -2953.682819 44.6031 BFGS: 761 11:43:51 -2954.052962 44.7619 BFGS: 762 11:43:51 -2954.422580 44.9041 BFGS: 763 11:43:51 -2954.791960 45.0625 BFGS: 764 11:43:52 -2955.161850 45.2059 BFGS: 765 11:43:52 -2955.530433 45.3658 BFGS: 766 11:43:53 -2955.899550 45.5133 BFGS: 767 11:43:53 -2956.268319 45.6705 BFGS: 768 11:43:53 -2956.637222 45.8200 BFGS: 769 11:43:54 -2957.005450 45.9766 BFGS: 770 11:43:54 -2957.374029 46.1297 BFGS: 771 11:43:55 -2957.741654 46.2867 BFGS: 772 11:43:55 -2958.109712 46.4441 BFGS: 773 11:43:56 -2958.477566 46.6033 BFGS: 774 11:43:57 -2958.845025 46.7584 BFGS: 775 11:43:57 -2959.212503 46.9243 BFGS: 776 11:43:58 -2959.579122 47.0842 BFGS: 777 11:43:59 -2959.945325 47.2496 BFGS: 778 11:43:59 -2960.311114 47.4148 BFGS: 779 11:44:00 -2960.676149 47.5831 BFGS: 780 11:44:00 -2961.040571 47.7512 BFGS: 781 11:44:01 -2961.404129 47.9229 BFGS: 782 11:44:02 -2961.766344 48.0932 BFGS: 783 11:44:02 -2962.128036 48.2698 BFGS: 784 11:44:03 -2962.488047 48.4426 BFGS: 785 11:44:03 -2962.847098 48.6195 BFGS: 786 11:44:03 -2963.204952 48.7950 BFGS: 787 11:44:04 -2963.562021 48.9733 BFGS: 788 11:44:04 -2963.918152 49.1501 BFGS: 789 11:44:05 -2964.273475 49.4524 BFGS: 790 11:44:05 -2964.627383 49.9068 BFGS: 791 11:44:06 -2964.979660 50.3534 BFGS: 792 11:44:07 -2965.331096 50.8353 BFGS: 793 11:44:07 -2965.680429 51.2928 BFGS: 794 11:44:08 -2966.027934 51.8228 BFGS: 795 11:44:08 -2966.371338 52.2567 BFGS: 796 11:44:08 -2966.711110 53.2253 BFGS: 797 11:44:09 -2967.051345 54.0168 BFGS: 798 11:44:10 -2967.379767 54.5893 BFGS: 799 11:44:10 -2967.681618 55.3809 BFGS: 800 11:44:11 -2968.077993 57.4009 BFGS: 801 11:44:11 -2968.446520 58.3803 BFGS: 802 11:44:11 -2968.839798 59.5130 BFGS: 803 11:44:12 -2969.254151 60.5652 BFGS: 804 11:44:12 -2969.678541 61.6409 BFGS: 805 11:44:12 -2970.106230 62.5817 BFGS: 806 11:44:12 -2970.533548 63.5490 BFGS: 807 11:44:12 -2970.959407 64.4079 BFGS: 808 11:44:12 -2971.383822 65.3075 BFGS: 809 11:44:12 -2971.805803 66.1028 BFGS: 810 11:44:12 -2972.231341 66.9422 BFGS: 811 11:44:13 -2972.677677 67.6141 BFGS: 812 11:44:13 -2973.129954 68.5654 BFGS: 813 11:44:13 -2973.606180 69.1409 BFGS: 814 11:44:13 -2974.079880 70.1443 BFGS: 815 11:44:13 -2974.577001 70.7027 BFGS: 816 11:44:13 -2975.072767 71.5981 BFGS: 817 11:44:13 -2975.585792 72.2310 BFGS: 818 11:44:13 -2976.100775 73.0211 BFGS: 819 11:44:14 -2976.628312 73.6615 BFGS: 820 11:44:14 -2977.157178 74.3680 BFGS: 821 11:44:14 -2977.690939 75.0084 BFGS: 822 11:44:14 -2978.225082 75.6596 BFGS: 823 11:44:14 -2978.759936 76.2708 BFGS: 824 11:44:14 -2979.292800 76.8670 BFGS: 825 11:44:14 -2979.820343 77.4544 BFGS: 826 11:44:14 -2980.343152 78.0184 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BFGS: 902 11:44:49 -3021.064908 86.8988 BFGS: 903 11:44:49 -3021.568524 86.9426 BFGS: 904 11:44:50 -3022.073956 86.9705 BFGS: 905 11:44:50 -3022.583597 86.9859 BFGS: 906 11:44:51 -3023.104564 86.9650 BFGS: 907 11:44:52 -3023.645607 86.9169 BFGS: 908 11:44:53 -3024.223180 86.7620 BFGS: 909 11:44:53 -3024.807820 86.6082 BFGS: 910 11:44:54 -3025.396348 86.4688 BFGS: 911 11:44:55 -3026.007131 86.2798 BFGS: 912 11:44:55 -3026.610820 86.1207 BFGS: 913 11:44:56 -3027.225203 85.9559 BFGS: 914 11:44:56 -3027.833878 85.7683 BFGS: 915 11:44:57 -3028.448318 85.6341 BFGS: 916 11:44:57 -3029.062390 85.4153 BFGS: 917 11:44:57 -3029.679859 85.2982 BFGS: 918 11:44:58 -3030.300665 85.0521 BFGS: 919 11:44:59 -3030.924521 84.9352 BFGS: 920 11:44:59 -3031.555200 84.6735 BFGS: 921 11:45:00 -3032.190389 84.5454 BFGS: 922 11:45:00 -3032.834937 84.2858 BFGS: 923 11:45:00 -3033.485300 84.1308 BFGS: 924 11:45:01 -3034.147475 83.8842 BFGS: 925 11:45:01 -3034.817670 83.6857 BFGS: 926 11:45:02 -3035.504998 83.4583 BFGS: 927 11:45:02 -3036.200999 83.2105 BFGS: 928 11:45:03 -3036.902657 83.0205 BFGS: 929 11:45:04 -3037.602331 82.7968 BFGS: 930 11:45:04 -3038.292695 82.6737 BFGS: 931 11:45:05 -3038.965356 82.5363 BFGS: 932 11:45:05 -3039.609533 82.5152 BFGS: 933 11:45:06 -3040.223794 82.4805 BFGS: 934 11:45:06 -3040.821561 82.4873 BFGS: 935 11:45:07 -3041.417143 82.4104 BFGS: 936 11:45:07 -3042.015284 82.3774 BFGS: 937 11:45:08 -3042.618878 82.2701 BFGS: 938 11:45:08 -3043.227322 82.2077 BFGS: 939 11:45:08 -3043.839425 82.0787 BFGS: 940 11:45:09 -3044.450180 82.0101 BFGS: 941 11:45:09 -3045.058107 81.8806 BFGS: 942 11:45:10 -3045.660152 81.8176 BFGS: 943 11:45:10 -3046.261150 81.6663 BFGS: 944 11:45:11 -3046.852710 81.6157 BFGS: 945 11:45:11 -3047.445965 81.4466 BFGS: 946 11:45:12 -3048.025292 81.4056 BFGS: 947 11:45:12 -3048.607537 81.2249 BFGS: 948 11:45:13 -3049.179126 81.1590 BFGS: 949 11:45:13 -3049.746811 80.9994 BFGS: 950 11:45:14 -3050.309448 80.8993 BFGS: 951 11:45:14 -3050.862527 80.7465 BFGS: 952 11:45:15 -3051.415224 80.6287 BFGS: 953 11:45:15 -3051.956476 80.4730 BFGS: 954 11:45:16 -3052.499196 80.3364 BFGS: 955 11:45:16 -3053.030691 80.1912 BFGS: 956 11:45:17 -3053.562978 80.0239 BFGS: 957 11:45:17 -3054.086401 79.9172 BFGS: 958 11:45:18 -3054.609528 79.6910 BFGS: 959 11:45:18 -3055.125816 79.6516 BFGS: 960 11:45:19 -3055.640615 79.3646 BFGS: 961 11:45:19 -3056.150576 79.3641 BFGS: 962 11:45:20 -3056.658843 79.0684 BFGS: 963 11:45:21 -3057.163238 79.0465 BFGS: 964 11:45:21 -3057.664617 78.7989 BFGS: 965 11:45:22 -3058.164792 78.7211 BFGS: 966 11:45:22 -3058.660849 78.5322 BFGS: 967 11:45:23 -3059.156994 78.3945 BFGS: 968 11:45:23 -3059.649219 78.2663 BFGS: 969 11:45:23 -3060.142401 78.0765 BFGS: 970 11:45:24 -3060.631060 78.0095 BFGS: 971 11:45:25 -3061.120442 77.7947 BFGS: 972 11:45:25 -3061.606848 77.7371 BFGS: 973 11:45:26 -3062.093800 77.5451 BFGS: 974 11:45:26 -3062.578582 77.4796 BFGS: 975 11:45:27 -3063.064361 77.3231 BFGS: 976 11:45:27 -3063.549187 77.2271 BFGS: 977 11:45:28 -3064.035352 77.1220 BFGS: 978 11:45:28 -3064.520413 76.9974 BFGS: 979 11:45:28 -3065.008279 76.9445 BFGS: 980 11:45:29 -3065.495357 76.7902 BFGS: 981 11:45:30 -3065.986714 76.8001 BFGS: 982 11:45:31 -3066.476667 76.6157 BFGS: 983 11:45:31 -3066.973508 76.6732 BFGS: 984 11:45:31 -3067.468665 76.4981 BFGS: 985 11:45:32 -3067.972003 76.5759 BFGS: 986 11:45:32 -3068.476005 76.4354 BFGS: 987 11:45:33 -3068.989062 76.4950 BFGS: 988 11:45:33 -3069.504620 76.4004 BFGS: 989 11:45:34 -3070.030529 76.4420 BFGS: 990 11:45:35 -3070.560258 76.3801 BFGS: 991 11:45:35 -3071.102007 76.3987 BFGS: 992 11:45:36 -3071.650070 76.3295 BFGS: 993 11:45:36 -3072.211142 76.3005 BFGS: 994 11:45:36 -3072.780056 76.1804 BFGS: 995 11:45:37 -3073.359966 76.0591 BFGS: 996 11:45:37 -3073.948290 75.8664 BFGS: 997 11:45:38 -3074.541830 75.6189 BFGS: 998 11:45:38 -3075.147153 75.3026 BFGS: 999 11:45:39 -3075.748291 74.9123 BFGS: 1000 11:45:40 -3076.364042 74.4521 BFGS: 1001 11:45:40 -3076.963028 73.9487 BFGS: 1002 11:45:41 -3077.585499 73.3390 BFGS: 1003 11:45:42 -3078.177996 72.7573 BFGS: 1004 11:45:42 -3078.795431 72.0548 BFGS: 1005 11:45:43 -3079.394832 71.3653 BFGS: 1006 11:45:43 -3080.000498 70.6426 BFGS: 1007 11:45:43 -3080.601315 69.9038 BFGS: 1008 11:45:44 -3081.197494 69.1830 BFGS: 1009 11:45:45 -3081.792634 68.4472 BFGS: 1010 11:45:45 -3082.383969 67.7252 BFGS: 1011 11:45:46 -3082.975823 67.0104 BFGS: 1012 11:45:46 -3083.566805 66.2973 BFGS: 1013 11:45:46 -3084.160642 65.5904 BFGS: 1014 11:45:47 -3084.756478 64.8787 BFGS: 1015 11:45:47 -3085.358765 64.1855 BFGS: 1016 11:45:48 -3085.968193 63.4701 BFGS: 1017 11:45:48 -3086.587558 62.7652 BFGS: 1018 11:45:49 -3087.215062 62.0287 BFGS: 1019 11:45:49 -3087.854193 61.3082 BFGS: 1020 11:45:50 -3088.504274 60.5671 BFGS: 1021 11:45:50 -3089.168539 59.8104 BFGS: 1022 11:45:51 -3089.845125 59.0478 BFGS: 1023 11:45:51 -3090.535720 58.2566 BFGS: 1024 11:45:52 -3091.243303 57.4837 BFGS: 1025 11:45:52 -3091.957634 56.6261 BFGS: 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-3107.730419 33.5679 BFGS: 1051 11:46:01 -3108.254050 33.4265 BFGS: 1052 11:46:01 -3108.781349 33.2497 BFGS: 1053 11:46:01 -3109.316330 33.0663 BFGS: 1054 11:46:01 -3109.861702 32.8343 BFGS: 1055 11:46:02 -3110.423420 32.5811 BFGS: 1056 11:46:02 -3111.003192 32.2657 BFGS: 1057 11:46:03 -3111.602791 32.1337 BFGS: 1058 11:46:03 -3112.207051 32.1890 BFGS: 1059 11:46:03 -3112.825692 32.2385 BFGS: 1060 11:46:04 -3113.439307 32.2754 BFGS: 1061 11:46:04 -3114.075982 32.3010 BFGS: 1062 11:46:05 -3114.691671 32.3319 BFGS: 1063 11:46:05 -3115.351904 32.3377 BFGS: 1064 11:46:05 -3115.953849 32.3694 BFGS: 1065 11:46:06 -3116.637533 32.3671 BFGS: 1066 11:46:06 -3117.238659 32.3934 BFGS: 1067 11:46:07 -3117.922839 32.4031 BFGS: 1068 11:46:07 -3118.567625 32.4081 BFGS: 1069 11:46:08 -3119.245036 32.4216 BFGS: 1070 11:46:09 -3119.905542 32.4181 BFGS: 1071 11:46:09 -3120.567924 32.4393 BFGS: 1072 11:46:10 -3121.228369 32.4375 BFGS: 1073 11:46:10 -3121.879314 32.4643 BFGS: 1074 11:46:11 -3122.533131 32.4699 BFGS: 1075 11:46:12 -3123.175854 32.5016 BFGS: 1076 11:46:12 -3123.822690 32.5157 BFGS: 1077 11:46:13 -3124.460111 32.5506 BFGS: 1078 11:46:14 -3125.100075 32.5722 BFGS: 1079 11:46:14 -3125.732260 32.6121 BFGS: 1080 11:46:15 -3126.366227 32.6391 BFGS: 1081 11:46:15 -3126.994682 32.6822 BFGS: 1082 11:46:16 -3127.624061 32.7138 BFGS: 1083 11:46:16 -3128.250149 32.7603 BFGS: 1084 11:46:17 -3128.876522 32.7961 BFGS: 1085 11:46:17 -3129.501852 32.8474 BFGS: 1086 11:46:18 -3130.127787 32.8837 BFGS: 1087 11:46:18 -3130.752476 32.9301 BFGS: 1088 11:46:19 -3131.378966 32.9715 BFGS: 1089 11:46:19 -3132.004915 33.0156 BFGS: 1090 11:46:19 -3132.634528 33.0560 BFGS: 1091 11:46:20 -3133.263370 33.1007 BFGS: 1092 11:46:20 -3133.897972 33.1409 BFGS: 1093 11:46:20 -3134.533056 33.1784 BFGS: 1094 11:46:21 -3135.174751 33.2205 BFGS: 1095 11:46:21 -3135.817269 33.2587 BFGS: 1096 11:46:22 -3136.466519 33.2956 BFGS: 1097 11:46:22 -3137.118688 33.3283 BFGS: 1098 11:46:23 -3137.777349 33.3609 BFGS: 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2009 11:52:34 -3575.706552 1.1116 BFGS: 2010 11:52:34 -3575.706552 1.1115 BFGS: 2011 11:52:35 -3575.706552 1.1114 BFGS: 2012 11:52:35 -3575.706553 1.1168 BFGS: 2013 11:52:35 -3575.706553 1.1065 BFGS: 2014 11:52:35 -3575.706553 1.1160 BFGS: 2015 11:52:36 -3575.706553 1.1067 BFGS: 2016 11:52:36 -3575.706554 1.1158 BFGS: 2017 11:52:36 -3575.706554 1.1070 BFGS: 2018 11:52:36 -3575.706554 1.1154 BFGS: 2019 11:52:37 -3575.706554 1.1070 BFGS: 2020 11:52:37 -3575.706554 1.1154 BFGS: 2021 11:52:38 -3575.706554 1.1070 BFGS: 2022 11:52:38 -3575.706555 1.1154 BFGS: 2023 11:52:38 -3575.706555 1.1072 BFGS: 2024 11:52:39 -3575.706555 1.1152 BFGS: 2025 11:52:39 -3575.706555 1.1071 BFGS: 2026 11:52:40 -3575.706555 1.1152 BFGS: 2027 11:52:40 -3575.706555 1.1072 BFGS: 2028 11:52:40 -3575.706556 1.1151 BFGS: 2029 11:52:41 -3575.706556 1.1072 BFGS: 2030 11:52:41 -3575.706556 1.1151 BFGS: 2031 11:52:41 -3575.706556 1.1070 BFGS: 2032 11:52:42 -3575.706556 1.1153 BFGS: 2033 11:52:42 -3575.706556 1.1070 BFGS: 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7506 12:09:09 -3930.691897 8.5980 BFGS: 7507 12:09:10 -3930.698206 8.5862 BFGS: 7508 12:09:10 -3930.704415 8.5762 BFGS: 7509 12:09:10 -3930.710455 8.5615 BFGS: 7510 12:09:10 -3930.716373 8.5490 BFGS: 7511 12:09:10 -3930.722125 8.5342 BFGS: 7512 12:09:11 -3930.727751 8.5205 BFGS: 7513 12:09:11 -3930.733215 8.5049 BFGS: 7514 12:09:11 -3930.738561 8.4913 BFGS: 7515 12:09:11 -3930.743742 8.4720 BFGS: 7516 12:09:11 -3930.748814 8.4594 BFGS: 7517 12:09:12 -3930.753727 8.4397 BFGS: 7518 12:09:12 -3930.758536 8.4284 BFGS: 7519 12:09:12 -3930.763171 8.4054 BFGS: 7520 12:09:12 -3930.767684 8.3881 BFGS: 7521 12:09:12 -3930.772056 8.3684 BFGS: 7522 12:09:12 -3930.776295 8.3488 BFGS: 7523 12:09:13 -3930.780385 8.3310 BFGS: 7524 12:09:13 -3930.784332 8.3095 BFGS: 7525 12:09:13 -3930.788130 8.2898 BFGS: 7526 12:09:13 -3930.791791 8.2680 BFGS: 7527 12:09:13 -3930.795304 8.2469 BFGS: 7528 12:09:14 -3930.798677 8.2257 BFGS: 7529 12:09:14 -3930.801904 8.2025 BFGS: 7530 12:09:14 -3930.804992 8.1800 BFGS: 7531 12:09:14 -3930.807936 8.1554 BFGS: 7532 12:09:14 -3930.810741 8.1321 BFGS: 7533 12:09:15 -3930.813407 8.1058 BFGS: 7534 12:09:15 -3930.815935 8.0826 BFGS: 7535 12:09:15 -3930.818318 8.0553 BFGS: 7536 12:09:15 -3930.820565 8.0299 BFGS: 7537 12:09:15 -3930.822671 8.0006 BFGS: 7538 12:09:15 -3930.824643 7.9743 BFGS: 7539 12:09:16 -3930.826478 7.9428 BFGS: 7540 12:09:16 -3930.828194 7.9358 BFGS: 7541 12:09:16 -3930.829766 7.9539 BFGS: 7542 12:09:16 -3930.831214 7.9696 BFGS: 7543 12:09:16 -3930.832533 7.9886 BFGS: 7544 12:09:17 -3930.833732 8.0015 BFGS: 7545 12:09:17 -3930.834820 8.0255 BFGS: 7546 12:09:17 -3930.835808 8.0360 BFGS: 7547 12:09:17 -3930.836728 8.0704 BFGS: 7548 12:09:18 -3930.837690 8.0759 BFGS: 7549 12:09:18 -3930.838606 8.1004 BFGS: 7550 12:09:18 -3930.840495 8.0934 BFGS: 7551 12:09:18 -3930.841688 8.0749 BFGS: 7552 12:09:18 -3930.842646 8.0453 BFGS: 7553 12:09:19 -3930.843459 8.0159 BFGS: 7554 12:09:19 -3930.844154 7.9789 BFGS: 7555 12:09:19 -3930.844738 7.9448 BFGS: 7556 12:09:19 -3930.845219 7.9064 BFGS: 7557 12:09:19 -3930.845618 7.8691 BFGS: 7558 12:09:19 -3930.845955 7.8322 BFGS: 7559 12:09:20 -3930.846279 7.7984 BFGS: 7560 12:09:20 -3930.846645 7.7778 BFGS: 7561 12:09:20 -3930.847092 7.7841 BFGS: 7562 12:09:20 -3930.847526 7.8109 BFGS: 7563 12:09:20 -3930.847731 7.8360 BFGS: 7564 12:09:21 -3930.847897 7.8685 BFGS: 7565 12:09:21 -3930.848038 7.8874 BFGS: 7566 12:09:21 -3930.848266 7.9176 BFGS: 7567 12:09:21 -3930.848368 7.9145 BFGS: 7568 12:09:21 -3930.848439 7.9047 BFGS: 7569 12:09:21 -3930.848487 7.8945 BFGS: 7570 12:09:21 -3930.848527 7.8989 BFGS: 7571 12:09:22 -3930.848601 7.9118 BFGS: 7572 12:09:22 -3930.848629 7.9245 BFGS: 7573 12:09:22 -3930.848666 7.9413 BFGS: 7574 12:09:22 -3930.848692 7.9583 BFGS: 7575 12:09:22 -3930.848730 7.9794 BFGS: 7576 12:09:23 -3930.848758 7.9854 BFGS: 7577 12:09:23 -3930.848790 7.9857 BFGS: 7578 12:09:23 -3930.848824 7.9808 BFGS: 7579 12:09:23 -3930.848879 7.9746 BFGS: 7580 12:09:23 -3930.848956 7.9638 BFGS: 7581 12:09:24 -3930.849076 7.9508 BFGS: 7582 12:09:24 -3930.849251 7.9325 BFGS: 7583 12:09:24 -3930.849525 7.9075 BFGS: 7584 12:09:24 -3930.849942 7.8749 BFGS: 7585 12:09:24 -3930.850563 7.8322 BFGS: 7586 12:09:24 -3930.851448 7.7955 BFGS: 7587 12:09:25 -3930.852667 7.7594 BFGS: 7588 12:09:25 -3930.854299 7.7672 BFGS: 7589 12:09:25 -3930.856432 7.7942 BFGS: 7590 12:09:25 -3930.859195 7.9043 BFGS: 7591 12:09:25 -3930.862543 8.0067 BFGS: 7592 12:09:26 -3930.866095 8.1194 BFGS: 7593 12:09:26 -3930.870754 8.2193 BFGS: 7594 12:09:26 -3930.877538 8.3360 BFGS: 7595 12:09:26 -3930.886564 8.4114 BFGS: 7596 12:09:26 -3930.900134 8.3767 BFGS: 7597 12:09:26 -3930.927591 8.1587 BFGS: 7598 12:09:27 -3930.966613 7.6843 BFGS: 7599 12:09:27 -3931.035513 6.7278 BFGS: 7600 12:09:27 -3931.088812 6.1837 BFGS: 7601 12:09:27 -3931.123353 6.1933 BFGS: 7602 12:09:27 -3931.158656 6.1693 BFGS: 7603 12:09:28 -3931.197025 6.1261 BFGS: 7604 12:09:28 -3931.239598 6.0672 BFGS: 7605 12:09:28 -3931.286854 5.9904 BFGS: 7606 12:09:28 -3931.339546 5.8939 BFGS: 7607 12:09:28 -3931.398178 5.7776 BFGS: 7608 12:09:29 -3931.461756 5.6320 BFGS: 7609 12:09:29 -3931.529842 5.4630 BFGS: 7610 12:09:29 -3931.604920 5.2521 BFGS: 7611 12:09:29 -3931.686663 4.9995 BFGS: 7612 12:09:29 -3931.774540 4.6933 BFGS: 7613 12:09:29 -3931.868397 4.3210 BFGS: 7614 12:09:30 -3931.968143 3.8572 BFGS: 7615 12:09:30 -3932.074138 3.2508 BFGS: 7616 12:09:30 -3932.193691 2.7029 BFGS: 7617 12:09:30 -3932.275569 2.1359 BFGS: 7618 12:09:30 -3932.293060 1.8337 BFGS: 7619 12:09:31 -3932.308330 1.5065 BFGS: 7620 12:09:31 -3932.320994 1.1745 BFGS: 7621 12:09:31 -3932.330835 0.8144 BFGS: 7622 12:09:32 -3932.337911 0.3978 BFGS: 7623 12:09:32 -3932.340270 0.1144 BFGS: 7624 12:09:32 -3932.340350 0.1010 BFGS: 7625 12:09:32 -3932.340549 0.1077 BFGS: 7626 12:09:33 -3932.340585 0.0649 BFGS: 7627 12:09:33 -3932.340620 0.0495 BFGS: 7628 12:09:33 -3932.340635 0.0286 BFGS: 7629 12:09:33 -3932.340642 0.0125 BFGS: 7630 12:09:34 -3932.340644 0.0082 BFGS: 7631 12:09:34 -3932.340645 0.0059 BFGS: 7632 12:09:34 -3932.340645 0.0056 BFGS: 7633 12:09:34 -3932.340645 0.0022 BFGS: 7634 12:09:34 -3932.340645 0.0016 BFGS: 7635 12:09:35 -3932.340646 0.0009 BFGS: 7636 12:09:35 -3932.340646 0.0006 BFGS: 7637 12:09:35 -3932.340646 0.0005 BFGS: 7638 12:09:35 -3932.340646 0.0004 BFGS: 7639 12:09:35 -3932.340646 0.0003 BFGS: 7640 12:09:35 -3932.340646 0.0002 BFGS: 7641 12:09:36 -3932.340646 0.0001 BFGS: 7642 12:09:36 -3932.340646 0.0001 BFGS: 7643 12:09:36 -3932.340646 0.0001 BFGS: 7644 12:09:36 -3932.340646 0.0000 BFGS: 7645 12:09:36 -3932.340646 0.0000 BFGS: 7646 12:09:37 -3932.340646 0.0000 BFGS: 7647 12:09:37 -3932.340646 0.0000 BFGS: 7648 12:09:37 -3932.340646 0.0000 BFGS: 7649 12:09:37 -3932.340646 0.0000 BFGS: 7650 12:09:37 -3932.340646 0.0000 BFGS: 7651 12:09:37 -3932.340646 0.0000 BFGS: 7652 12:09:38 -3932.340646 0.0000 BFGS: 7653 12:09:38 -3932.340646 0.0000 BFGS: 7654 12:09:38 -3932.340646 0.0000 BFGS: 7655 12:09:38 -3932.340646 0.0000 BFGS: 7656 12:09:38 -3932.340646 0.0000 BFGS: 7657 12:09:38 -3932.340646 0.0000 BFGS: 7658 12:09:39 -3932.340646 0.0000 BFGS: 7659 12:09:39 -3932.340646 0.0000 BFGS: 7660 12:09:39 -3932.340646 0.0000 BFGS: 7661 12:09:39 -3932.340646 0.0000 BFGS: 7662 12:09:39 -3932.340646 0.0000 BFGS: 7663 12:09:40 -3932.340646 0.0000 BFGS: 7664 12:09:40 -3932.340646 0.0000 BFGS: 7665 12:09:40 -3932.340646 0.0000 BFGS: 7666 12:09:40 -3932.340646 0.0000 BFGS: 7667 12:09:41 -3932.340646 0.0000 BFGS: 7668 12:09:41 -3932.340646 0.0000 BFGS: 7669 12:09:41 -3932.340646 0.0000 BFGS: 7670 12:09:41 -3932.340646 0.0000 BFGS: 7671 12:09:41 -3932.340646 0.0000 BFGS: 7672 12:09:42 -3932.340646 0.0000 BFGS: 7673 12:09:42 -3932.340646 0.0000 BFGS: 7674 12:09:42 -3932.340646 0.0000 BFGS: 7675 12:09:42 -3932.340646 0.0000 BFGS: 7676 12:09:42 -3932.340646 0.0000 BFGS: 7677 12:09:43 -3932.340646 0.0000 BFGS: 7678 12:09:43 -3932.340646 0.0000 BFGS: 7679 12:09:43 -3932.340646 0.0000 BFGS: 7680 12:09:43 -3932.340646 0.0000 BFGS: 7681 12:09:43 -3932.340646 0.0000 Minimization converged after 7681 steps. Maximum force component: 1.5834169904936635e-08 eV/Angstrom Maximum stress component: 1.4050352973786904e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', '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'] basis = [[0.75528952 0.52544807 0.26036737] [0.24471048 0.02544807 0.73963263] [0.64375277 0.96870127 0.36393375] [0.35624723 0.46870127 0.63606625] [0.72394081 0.07224943 0.20537289] [0.27605919 0.57224943 0.79462711] [0.75553037 0.78288392 0.49563496] [0.24446963 0.28288392 0.50436504] [0.43816203 0.97827922 0.02560977] [0.56183797 0.47827922 0.97439023] [0.39949498 0.72281864 0.21893479] [0.60050502 0.22281864 0.78106521] [0.35760505 0.29133149 0.12267779] [0.64239495 0.79133149 0.87732221] [0.49330192 0.51967628 0.37248349] [0.50669808 0.01967628 0.62751651] [0.42346441 0.16546182 0.37683965] [0.57653559 0.66546182 0.62316035] [0.57291008 0.03037217 0.02498539] [0.42708992 0.53037217 0.97501461] [0.68290664 0.36805314 0.00145634] [0.31709336 0.86805314 0.99854366] [0.5633232 0.2811105 0.23300555] [0.4366768 0.7811105 0.76699445] [0.6770178 0.98112575 0.64872031] [0.3229822 0.48112575 0.35127969] [0.69046533 0.51750447 0.64675531] [0.30953467 0.01750447 0.35324469] [0.52660201 0.92516633 0.38645088] [0.47339799 0.42516633 0.61354912] [0.6455177 0.69930124 0.15770425] [0.3544823 0.19930124 0.84229575] [0.59385515 0.27860664 0.5057517 ] [0.40614485 0.77860664 0.4942483 ] [0.73590236 0.24308531 0.47442558] [0.26409764 0.74308531 0.52557442] [0.52159429 0.70792688 0.15648013] [0.47840571 0.20792688 0.84351987] [0.49537841 0.52179397 0.8105627 ] [0.50462159 0.02179397 0.1894373 ] [0.51355173 0.64347348 0.73911156] [0.48644827 0.14347348 0.26088844] [0.51030012 0.22290217 0.36289705] [0.48969988 0.72290217 0.63710295] [0.44179126 0.45370451 0.1733332 ] [0.55820874 0.95370451 0.8266668 ] [0.51366228 0.90364208 0.86497742] [0.48633772 0.40364208 0.13502258] [0.44431595 0.29300175 0.10622527] [0.55568405 0.79300175 0.89377473] [0.4045405 0.03213455 0.19359859] [0.5954595 0.53213455 0.80640141] [0.45758072 0.98825734 0.22823186] [0.54241928 0.48825734 0.77176814] [0.47012148 0.31148541 0.22316044] [0.52987852 0.81148541 0.77683956] [0.44043009 0.16279884 0.18828026] [0.55956991 0.66279884 0.81171974] [0.68604867 0.38598081 0.31869117] [0.31395133 0.88598081 0.68130883] [0.66191766 0.54301478 0.33863252] [0.33808234 0.04301478 0.66136748] [0.66501684 0.45375004 0.44321422] [0.33498316 0.95375004 0.55678578] [0.6484942 0.3094098 0.3673963 ] [0.3515058 0.8094098 0.6326037 ] [0.62608329 0.38909057 0.13860178] [0.37391671 0.88909057 0.86139822] [0.65525869 0.24389585 0.26409171] [0.34474131 0.74389585 0.73590829] [0.35604402 0.24320177 0.4870889 ] [0.64395598 0.74320177 0.5129111 ] [0.59755888 0.568342 0.27838137] [0.40244112 0.068342 0.72161863] [0.60545574 0.88680431 0.51385994] [0.39454426 0.38680431 0.48614006] [0.32478793 0.86698177 0.80138942] [0.67521207 0.36698177 0.19861058] [0.30936297 0.19491485 0.65187607] [0.69063703 0.69491485 0.34812393] [0.70731787 0.53108189 0.40890094] [0.29268213 0.03108189 0.59109906] [0.37240042 0.15487797 0.63008066] [0.62759958 0.65487797 0.36991934] [0.32798037 0.142879 0.55332103] [0.67201963 0.642879 0.44667897] [0.37351939 0.07000676 0.52923761] [0.62648061 0.57000676 0.47076239] [0.59754804 0.72996841 0.44123384] [0.40245196 0.22996841 0.55876616] [0.48491208 0.18804713 0.14699074] [0.51508792 0.68804713 0.85300926] [0.36147849 0.92625365 0.74018899] [0.63852151 0.42625365 0.25981101] [0.41735124 0.22872809 0.67842156] [0.58264876 0.72872809 0.32157844] [0.37963578 0.96419915 0.63319391] [0.62036422 0.46419915 0.36680609] [0.49427484 0.73180587 0.52327382] [0.50572516 0.23180587 0.47672618] [0.58127841 0.5704307 0.38551861] [0.41872159 0.0704307 0.61448139] [0.35886143 0.71053201 0.8516727 ] [0.64113857 0.21053201 0.1483273 ] [0.48858046 0.28000416 0.04757198] [0.51141954 0.78000416 0.95242802]] cellpar = Cell([[11.40254582022649, -9.598653556002164e-17, 2.839749638521329], [8.217882048357622e-17, 3.2175218832923473, 6.67628911402722e-17], [-2.209599536878413, 2.0643700249910361e-16, 4.7625965091621545]]) forces = [[ 1.45343358e-09 1.01675328e-09 -3.40290883e-10] [-1.45343358e-09 1.01675328e-09 3.40290883e-10] [ 7.58613325e-10 1.25002309e-09 -7.34686734e-09] [-7.58613325e-10 1.25002309e-09 7.34686734e-09] [ 4.23416620e-09 -3.14924521e-09 5.49968127e-09] [-4.23416620e-09 -3.14924521e-09 -5.49968127e-09] [ 2.02231047e-10 1.19413052e-10 2.54100921e-09] [-2.02231047e-10 1.19413052e-10 -2.54100921e-09] [ 2.04884525e-09 -7.01645163e-10 -7.92150364e-09] [-2.04884525e-09 -7.01645163e-10 7.92150364e-09] [ 2.55073922e-09 -8.53854823e-10 -1.47965664e-08] [-2.55073922e-09 -8.53854823e-10 1.47965664e-08] [ 1.57260778e-09 2.05009149e-09 2.00472342e-09] [-1.57260778e-09 2.05009149e-09 -2.00472342e-09] [-3.27701249e-09 -2.12655927e-09 -1.74592382e-09] [ 3.27701249e-09 -2.12655927e-09 1.74592382e-09] [-4.59966963e-09 -2.24657322e-09 1.87772959e-09] [ 4.59966963e-09 -2.24657322e-09 -1.87772959e-09] [-1.35284532e-09 -5.26703598e-10 -5.42144316e-10] [ 1.35284532e-09 -5.26703598e-10 5.42144316e-10] [ 1.43065827e-09 3.08207529e-09 -2.20552788e-09] [-1.43065827e-09 3.08207529e-09 2.20552788e-09] [ 7.22862292e-10 2.58208495e-10 8.32256322e-09] [-7.22862292e-10 2.58208495e-10 -8.32256322e-09] [ 1.36535980e-09 -1.08839875e-09 -1.64330092e-09] [-1.36535980e-09 -1.08839875e-09 1.64330092e-09] [-5.89925005e-10 1.82887140e-09 2.21596199e-09] [ 5.89925005e-10 1.82887140e-09 -2.21596199e-09] [ 1.61138682e-09 -7.82171780e-10 -3.65243706e-09] [-1.61138682e-09 -7.82171780e-10 3.65243706e-09] [-3.92974116e-09 4.56369681e-10 9.63000383e-09] [ 3.92974116e-09 4.56369681e-10 -9.63000383e-09] [ 1.71163999e-09 3.25024744e-09 -1.58341699e-08] [-1.71163999e-09 3.25024744e-09 1.58341699e-08] [ 1.26121819e-09 -9.30323151e-10 -4.40955440e-09] [-1.26121819e-09 -9.30323151e-10 4.40955440e-09] [-2.98631023e-09 7.27949052e-10 3.82904521e-09] [ 2.98631023e-09 7.27949052e-10 -3.82904521e-09] [-1.20140844e-09 -4.24305312e-10 -6.97967171e-09] [ 1.20140844e-09 -4.24305312e-10 6.97967171e-09] [ 3.53003060e-09 -6.60376198e-10 1.86344828e-10] [-3.53003060e-09 -6.60376198e-10 -1.86344828e-10] [ 1.84699408e-10 -4.84407579e-10 -2.00914151e-09] [-1.84699408e-10 -4.84407579e-10 2.00914151e-09] [-5.64282919e-10 -1.63015588e-09 -3.81879624e-10] [ 5.64282919e-10 -1.63015588e-09 3.81879624e-10] [ 3.27977171e-09 2.19436987e-09 3.54808041e-10] [-3.27977171e-09 2.19436987e-09 -3.54808041e-10] [-9.63978591e-10 1.45203982e-09 -1.43545181e-09] [ 9.63978591e-10 1.45203982e-09 1.43545181e-09] [-1.62773264e-09 5.00737524e-11 6.12289228e-09] [ 1.62773264e-09 5.00737524e-11 -6.12289228e-09] [ 1.34830001e-09 -5.58511772e-09 -5.68080669e-10] [-1.34830001e-09 -5.58511772e-09 5.68080669e-10] [-3.16905530e-10 3.98759278e-09 1.95170076e-09] [ 3.16905530e-10 3.98759278e-09 -1.95170076e-09] [-1.14047993e-10 4.69267292e-10 2.95996183e-09] [ 1.14047993e-10 4.69267292e-10 -2.95996183e-09] [ 5.38047137e-10 -2.04031896e-09 -1.86833047e-09] [-5.38047137e-10 -2.04031896e-09 1.86833047e-09] [-3.40084285e-09 -3.02912748e-09 -2.04684931e-09] [ 3.40084285e-09 -3.02912748e-09 2.04684931e-09] [-1.82744496e-09 3.77534928e-09 9.55557602e-09] [ 1.82744496e-09 3.77534928e-09 -9.55557602e-09] [ 9.90341907e-10 -6.42207254e-10 1.32021823e-09] [-9.90341907e-10 -6.42207254e-10 -1.32021823e-09] [ 8.99259021e-10 3.21270846e-09 -4.28322503e-09] [-8.99259021e-10 3.21270846e-09 4.28322503e-09] [-1.71660583e-09 -8.63453926e-10 2.12783208e-09] [ 1.71660583e-09 -8.63453926e-10 -2.12783208e-09] [ 2.04939552e-09 -8.97444452e-10 9.39671341e-10] [-2.04939552e-09 -8.97444452e-10 -9.39671341e-10] [ 2.87576972e-09 2.72824298e-09 -6.21841607e-09] [-2.87576972e-09 2.72824298e-09 6.21841607e-09] [-1.70746977e-09 9.68972763e-10 -3.08260588e-09] [ 1.70746977e-09 9.68972763e-10 3.08260588e-09] [ 3.52946526e-11 -1.09820753e-09 1.23237281e-09] [-3.52946526e-11 -1.09820753e-09 -1.23237281e-09] [-7.76741136e-09 -5.52514482e-09 -2.14922717e-09] [ 7.76741136e-09 -5.52514482e-09 2.14922717e-09] [-5.59824504e-10 1.02625668e-08 2.57210924e-10] [ 5.59824504e-10 1.02625668e-08 -2.57210924e-10] [-2.45523302e-09 -4.52357010e-09 1.43295007e-09] [ 2.45523302e-09 -4.52357010e-09 -1.43295007e-09] [ 3.80812162e-09 2.41486895e-10 2.04936159e-09] [-3.80812162e-09 2.41486895e-10 -2.04936159e-09] [ 2.87596816e-11 -7.07364958e-10 -2.64269279e-09] [-2.87596816e-11 -7.07364958e-10 2.64269279e-09] [-4.73593973e-09 -1.13751677e-09 2.15898613e-09] [ 4.73593973e-09 -1.13751677e-09 -2.15898613e-09] [ 1.89991686e-09 4.21480323e-10 -3.50740668e-09] [-1.89991686e-09 4.21480323e-10 3.50740668e-09] [-5.33616250e-10 -8.77771446e-10 1.44301043e-10] [ 5.33616250e-10 -8.77771446e-10 -1.44301043e-10] [-1.64567300e-09 1.13025354e-09 2.20597533e-09] [ 1.64567300e-09 1.13025354e-09 -2.20597533e-09] [ 1.49428451e-09 1.06030074e-09 3.26537148e-09] [-1.49428451e-09 1.06030074e-09 -3.26537148e-09] [ 2.24179074e-09 1.34985123e-09 -2.27710290e-09] [-2.24179074e-09 1.34985123e-09 2.27710290e-09] [ 2.51885903e-10 1.69021209e-09 2.29638253e-09] [-2.51885903e-10 1.69021209e-09 -2.29638253e-09] [ 1.18705663e-09 -3.72663869e-09 1.31615711e-10] [-1.18705663e-09 -3.72663869e-09 -1.31615711e-10] [ 3.84595763e-10 -2.77607001e-09 -3.08865194e-09] [-3.84595763e-10 -2.77607001e-09 3.08865194e-09]] stress = [-1.40503530e-10 7.79027198e-11 -5.90922571e-11 1.84299322e-26 -3.09231867e-11 3.89802594e-27] energy per atom = -37.097553259761284 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0