element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB6C6D4_aP68_2_2i_12i_12i_8i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28', 'x29', 'y29', 'z29', 'x30', 'y30', 'z30', 'x31', 'y31', 'z31', 'x32', 'y32', 'z32', 'x33', 'y33', 'z33', 'x34', 'y34', 'z34'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.8659', '1.0170284', '0.86466516', '112.5868', '114.0006', '81.9761', '0.16197458', '0.56989485', '0.02030116', '0.46741604', '0.8916705', '0.1468244', '0.18376126', '0.76254324', '0.23755896', '0.061699301', '0.73040189', '0.92200253', '0.06790307', '0.56457333', '0.75420794', '0.24429926', '0.60769778', '0.29561751', '0.23251173', '0.38245551', '0.071891558', '0.15524134', '0.36035572', '0.83968213', '0.31194986', '0.03610284', '0.066744132', '0.28597545', '0.86072497', '0.90449449', '0.64091787', '0.96082036', '0.39871491', '0.49986012', '0.085419203', '0.36297445', '0.58456634', '0.71803289', '0.19575704', '0.45624767', '0.6803158', '0.97196696', '0.31372825', '0.46844672', '0.43850557', '0.099311451', '0.62765803', '0.88970501', '0.19887254', '0.65329106', '0.19760895', '0.19098275', '0.4286462', '0.97405271', '0.34701246', '0.93250035', '0.030014009', '0.54256095', '0.98679441', '0.31407806', '0.51518771', '0.75573042', '0.096476466', '0.34482021', '0.32445443', '0.39273899', '0.34678542', '0.54948164', '0.62272439', '0.044295107', '0.00014683769', '0.25557047', '0.052063891', '0.22428093', '0.48294521', '0.98639982', '0.13540661', '0.30179682', '0.025751288', '0.35527282', '0.5080877', '0.12212553', '0.1799451', '0.61236595', '0.9622411', '0.91271205', '0.10487685', '0.17234309', '0.9685906', '0.34653559', '0.33843176', '0.68195001', '0.65248796', '0.37621927', '0.49904852', '0.74552219', '0.30142514', '0.2596397', '0.22073605', '0.41294124', '0.26220327', '0.50336177'] 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', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[1.6197458e-01 5.6989485e-01 2.0301160e-02] [4.6741604e-01 8.9167050e-01 1.4682440e-01] [1.8376126e-01 7.6254324e-01 2.3755896e-01] [6.1699301e-02 7.3040189e-01 9.2200253e-01] [6.7903070e-02 5.6457333e-01 7.5420794e-01] [2.4429926e-01 6.0769778e-01 2.9561751e-01] [2.3251173e-01 3.8245551e-01 7.1891558e-02] [1.5524134e-01 3.6035572e-01 8.3968213e-01] [3.1194986e-01 3.6102840e-02 6.6744132e-02] [2.8597545e-01 8.6072497e-01 9.0449449e-01] [6.4091787e-01 9.6082036e-01 3.9871491e-01] [4.9986012e-01 8.5419203e-02 3.6297445e-01] [5.8456634e-01 7.1803289e-01 1.9575704e-01] [4.5624767e-01 6.8031580e-01 9.7196696e-01] [3.1372825e-01 4.6844672e-01 4.3850557e-01] [9.9311451e-02 6.2765803e-01 8.8970501e-01] [1.9887254e-01 6.5329106e-01 1.9760895e-01] [1.9098275e-01 4.2864620e-01 9.7405271e-01] [3.4701246e-01 9.3250035e-01 3.0014009e-02] [5.4256095e-01 9.8679441e-01 3.1407806e-01] [5.1518771e-01 7.5573042e-01 9.6476466e-02] [3.4482021e-01 3.2445443e-01 3.9273899e-01] [3.4678542e-01 5.4948164e-01 6.2272439e-01] [4.4295107e-02 1.4683769e-04 2.5557047e-01] [5.2063891e-02 2.2428093e-01 4.8294521e-01] [9.8639982e-01 1.3540661e-01 3.0179682e-01] [2.5751288e-02 3.5527282e-01 5.0808770e-01] [1.2212553e-01 1.7994510e-01 6.1236595e-01] [9.6224110e-01 9.1271205e-01 1.0487685e-01] [1.7234309e-01 9.6859060e-01 3.4653559e-01] [3.3843176e-01 6.8195001e-01 6.5248796e-01] [3.7621927e-01 4.9904852e-01 7.4552219e-01] [3.0142514e-01 2.5963970e-01 2.2073605e-01] [4.1294124e-01 2.6220327e-01 5.0336177e-01]] spacegroup = 2 cell = [[9.8659, 0, 0], [1.4005936010743, 9.9356674045899, 0], [-3.46982989091, -2.8197590079361, 7.265127814107]] ========================================= Step Time Energy fmax BFGS: 0 19:46:57 -386.964225 93.945749 BFGS: 1 19:46:58 -458.559322 44.084271 BFGS: 2 19:46:59 -477.344245 30.704831 BFGS: 3 19:47:01 -473.755936 70.964177 BFGS: 4 19:47:01 -477.474081 37.821703 BFGS: 5 19:47:02 -485.673059 18.143844 BFGS: 6 19:47:02 -492.291483 24.566896 BFGS: 7 19:47:03 -496.480216 17.167622 BFGS: 8 19:47:04 -495.532074 28.190235 BFGS: 9 19:47:05 -495.686500 18.016751 BFGS: 10 19:47:06 -498.863153 18.910620 BFGS: 11 19:47:06 -502.609444 20.066991 BFGS: 12 19:47:08 -505.773235 15.353006 BFGS: 13 19:47:09 -509.453416 22.021718 BFGS: 14 19:47:10 -513.294561 34.999975 BFGS: 15 19:47:11 -516.953923 53.379835 BFGS: 16 19:47:12 -520.292828 72.885075 BFGS: 17 19:47:13 -522.606638 92.707721 BFGS: 18 19:47:14 -523.821685 94.458392 BFGS: 19 19:47:16 -525.461999 81.109309 BFGS: 20 19:47:18 -527.208495 69.936295 BFGS: 21 19:47:19 -529.570259 60.357997 BFGS: 22 19:47:20 -532.448819 49.995413 BFGS: 23 19:47:21 -535.044987 41.176402 BFGS: 24 19:47:22 -537.597045 32.731532 BFGS: 25 19:47:23 -540.310926 32.668143 BFGS: 26 19:47:24 -543.213403 32.133295 BFGS: 27 19:47:26 -546.124959 29.801247 BFGS: 28 19:47:27 -548.958960 34.469208 BFGS: 29 19:47:28 -551.630746 30.983019 BFGS: 30 19:47:29 -554.218277 28.435611 BFGS: 31 19:47:29 -556.658655 23.441708 BFGS: 32 19:47:30 -559.581485 19.485602 BFGS: 33 19:47:31 -562.438975 19.857015 BFGS: 34 19:47:32 -565.126831 20.618882 BFGS: 35 19:47:33 -569.406266 20.410916 BFGS: 36 19:47:34 -573.125750 20.290076 BFGS: 37 19:47:35 -576.260464 21.441218 BFGS: 38 19:47:36 -579.271797 20.304807 BFGS: 39 19:47:36 -582.247001 23.611955 BFGS: 40 19:47:37 -585.226494 25.958773 BFGS: 41 19:47:39 -588.141875 28.198644 BFGS: 42 19:47:39 -590.877101 31.471453 BFGS: 43 19:47:41 -593.529005 32.514692 BFGS: 44 19:47:42 -596.263403 34.387648 BFGS: 45 19:47:44 -599.028525 36.100882 BFGS: 46 19:47:44 -601.807933 37.351106 BFGS: 47 19:47:45 -604.606907 38.306266 BFGS: 48 19:47:46 -607.363451 37.580652 BFGS: 49 19:47:47 -610.230611 39.902179 BFGS: 50 19:47:49 -613.210757 42.455445 BFGS: 51 19:47:50 -616.217298 45.548584 BFGS: 52 19:47:51 -619.210832 47.530914 BFGS: 53 19:47:52 -622.095523 50.200267 BFGS: 54 19:47:53 -625.164269 51.710234 BFGS: 55 19:47:54 -628.308941 52.743829 BFGS: 56 19:47:55 -631.452373 54.266629 BFGS: 57 19:47:56 -634.626497 63.591004 BFGS: 58 19:47:57 -637.721754 65.942568 BFGS: 59 19:47:58 -640.905181 75.561416 BFGS: 60 19:47:59 -644.260528 82.430156 BFGS: 61 19:48:01 -647.600882 89.041676 BFGS: 62 19:48:02 -651.002273 94.592950 BFGS: 63 19:48:03 -654.300549 101.113128 BFGS: 64 19:48:03 -657.654100 102.116459 BFGS: 65 19:48:05 -660.841322 107.444078 BFGS: 66 19:48:06 -664.113659 102.671529 BFGS: 67 19:48:07 -667.459779 95.467083 BFGS: 68 19:48:07 -670.758442 87.476086 BFGS: 69 19:48:08 -674.071815 79.706998 BFGS: 70 19:48:08 -677.294810 72.788046 BFGS: 71 19:48:09 -680.496243 81.469617 BFGS: 72 19:48:09 -683.777840 89.690912 BFGS: 73 19:48:10 -687.137652 100.293840 BFGS: 74 19:48:11 -690.495805 109.170032 BFGS: 75 19:48:11 -693.852608 117.790460 BFGS: 76 19:48:12 -697.071586 123.117590 BFGS: 77 19:48:13 -700.295450 126.130649 BFGS: 78 19:48:14 -703.421828 128.334993 BFGS: 79 19:48:15 -706.560129 126.500168 BFGS: 80 19:48:15 -709.645288 126.550876 BFGS: 81 19:48:15 -712.725292 121.928129 BFGS: 82 19:48:17 -715.805856 121.096238 BFGS: 83 19:48:18 -718.867799 116.588256 BFGS: 84 19:48:19 -721.943957 112.773360 BFGS: 85 19:48:19 -725.016889 109.521978 BFGS: 86 19:48:20 -728.091943 104.850796 BFGS: 87 19:48:22 -731.162656 100.963060 BFGS: 88 19:48:23 -734.231625 96.743393 BFGS: 89 19:48:24 -737.307523 92.134647 BFGS: 90 19:48:24 -740.366213 88.050067 BFGS: 91 19:48:25 -743.440594 83.454599 BFGS: 92 19:48:27 -746.477977 79.570235 BFGS: 93 19:48:28 -749.512947 75.329447 BFGS: 94 19:48:29 -752.503808 71.838415 BFGS: 95 19:48:30 -755.440777 68.492238 BFGS: 96 19:48:30 -758.347438 65.778531 BFGS: 97 19:48:31 -761.218466 63.544789 BFGS: 98 19:48:32 -764.071364 61.764567 BFGS: 99 19:48:33 -766.907591 60.232444 BFGS: 100 19:48:34 -769.658908 58.996676 BFGS: 101 19:48:35 -772.332137 57.891125 BFGS: 102 19:48:36 -774.922939 56.730551 BFGS: 103 19:48:37 -777.507806 55.877057 BFGS: 104 19:48:37 -780.103763 55.125659 BFGS: 105 19:48:38 -782.722169 54.437714 BFGS: 106 19:48:40 -785.339494 53.812408 BFGS: 107 19:48:41 -787.958687 53.138164 BFGS: 108 19:48:41 -790.562733 52.545953 BFGS: 109 19:48:42 -793.160339 51.941503 BFGS: 110 19:48:43 -795.743597 51.342035 BFGS: 111 19:48:44 -798.315044 50.818670 BFGS: 112 19:48:44 -800.872745 50.296946 BFGS: 113 19:48:45 -803.440613 49.740325 BFGS: 114 19:48:46 -805.985407 49.282659 BFGS: 115 19:48:47 -808.546598 48.672530 BFGS: 116 19:48:48 -811.075558 48.217537 BFGS: 117 19:48:49 -813.609540 47.580195 BFGS: 118 19:48:50 -816.141383 46.886087 BFGS: 119 19:48:51 -818.642442 46.345460 BFGS: 120 19:48:51 -821.169913 45.491387 BFGS: 121 19:48:52 -823.683509 44.873033 BFGS: 122 19:48:53 -826.210155 44.070084 BFGS: 123 19:48:54 -828.744631 43.355267 BFGS: 124 19:48:54 -831.278771 42.590402 BFGS: 125 19:48:55 -833.818866 41.807838 BFGS: 126 19:48:56 -836.338831 41.034710 BFGS: 127 19:48:57 -838.851098 41.460585 BFGS: 128 19:48:58 -841.331225 41.861208 BFGS: 129 19:48:59 -843.802474 42.135138 BFGS: 130 19:48:59 -846.257406 42.385989 BFGS: 131 19:49:00 -848.709647 42.564469 BFGS: 132 19:49:01 -851.159640 42.700966 BFGS: 133 19:49:02 -853.608643 42.784796 BFGS: 134 19:49:02 -856.055332 42.814103 BFGS: 135 19:49:03 -858.501717 42.787469 BFGS: 136 19:49:04 -860.943556 42.716264 BFGS: 137 19:49:05 -863.387610 42.589485 BFGS: 138 19:49:05 -865.824902 42.432332 BFGS: 139 19:49:06 -868.266002 42.215899 BFGS: 140 19:49:07 -870.697324 41.976894 BFGS: 141 19:49:07 -873.131377 41.690238 BFGS: 142 19:49:08 -875.552019 41.387042 BFGS: 143 19:49:09 -877.970295 41.028196 BFGS: 144 19:49:10 -880.372143 40.677079 BFGS: 145 19:49:10 -882.771555 40.266636 BFGS: 146 19:49:11 -885.150043 39.825083 BFGS: 147 19:49:12 -887.527379 39.418947 BFGS: 148 19:49:13 -889.875570 38.849047 BFGS: 149 19:49:14 -892.219844 38.399149 BFGS: 150 19:49:15 -894.529342 37.837962 BFGS: 151 19:49:16 -896.834010 37.486205 BFGS: 152 19:49:16 -899.113761 37.528807 BFGS: 153 19:49:17 -901.387954 38.006067 BFGS: 154 19:49:18 -903.657619 38.019057 BFGS: 155 19:49:19 -905.921651 38.128750 BFGS: 156 19:49:20 -908.188277 38.184194 BFGS: 157 19:49:22 -910.453912 38.147189 BFGS: 158 19:49:23 -912.716969 38.032067 BFGS: 159 19:49:23 -914.980836 37.955022 BFGS: 160 19:49:24 -917.239424 37.683575 BFGS: 161 19:49:25 -919.498354 37.487374 BFGS: 162 19:49:26 -921.749827 37.148253 BFGS: 163 19:49:27 -923.996562 36.776952 BFGS: 164 19:49:28 -926.237784 36.365147 BFGS: 165 19:49:29 -928.469854 35.871769 BFGS: 166 19:49:30 -930.699798 35.324204 BFGS: 167 19:49:31 -932.917639 34.803947 BFGS: 168 19:49:32 -935.141289 34.086792 BFGS: 169 19:49:33 -937.356392 33.523981 BFGS: 170 19:49:34 -939.578411 32.784082 BFGS: 171 19:49:35 -941.794383 32.123250 BFGS: 172 19:49:35 -944.013735 31.350944 BFGS: 173 19:49:36 -946.223224 31.264186 BFGS: 174 19:49:37 -948.432803 31.476583 BFGS: 175 19:49:37 -950.627908 31.678018 BFGS: 176 19:49:38 -952.810904 31.882036 BFGS: 177 19:49:38 -954.987198 32.056033 BFGS: 178 19:49:40 -957.144834 32.255694 BFGS: 179 19:49:41 -959.303662 32.402897 BFGS: 180 19:49:42 -961.448925 32.578380 BFGS: 181 19:49:43 -963.593786 32.715923 BFGS: 182 19:49:43 -965.737659 32.847960 BFGS: 183 19:49:44 -967.880830 32.955096 BFGS: 184 19:49:45 -970.026018 33.040207 BFGS: 185 19:49:46 -972.173164 33.095312 BFGS: 186 19:49:47 -974.320680 33.116133 BFGS: 187 19:49:48 -976.470314 33.103518 BFGS: 188 19:49:49 -978.618742 33.061196 BFGS: 189 19:49:50 -980.767198 33.124071 BFGS: 190 19:49:51 -982.909495 34.692596 BFGS: 191 19:49:52 -985.049326 36.361427 BFGS: 192 19:49:53 -987.165722 38.074194 BFGS: 193 19:49:54 -989.273255 39.871998 BFGS: 194 19:49:55 -991.338119 41.631827 BFGS: 195 19:49:56 -993.384159 43.455086 BFGS: 196 19:49:57 -995.411901 45.210228 BFGS: 197 19:49:58 -997.429650 46.982845 BFGS: 198 19:49:59 -999.451306 48.741089 BFGS: 199 19:49:59 -1001.475484 50.529246 BFGS: 200 19:50:01 -1003.497769 52.353589 BFGS: 201 19:50:02 -1005.520371 54.193030 BFGS: 202 19:50:03 -1007.537699 56.055593 BFGS: 203 19:50:04 -1009.549548 57.868885 BFGS: 204 19:50:05 -1011.550416 59.780070 BFGS: 205 19:50:05 -1013.544981 61.468864 BFGS: 206 19:50:06 -1015.530618 63.368020 BFGS: 207 19:50:07 -1017.508593 65.057001 BFGS: 208 19:50:07 -1019.487807 66.818640 BFGS: 209 19:50:08 -1021.466765 68.519719 BFGS: 210 19:50:09 -1023.445383 70.219336 BFGS: 211 19:50:09 -1025.424578 71.883603 BFGS: 212 19:50:10 -1027.400252 73.528769 BFGS: 213 19:50:10 -1029.373419 75.074085 BFGS: 214 19:50:10 -1031.343314 76.614288 BFGS: 215 19:50:10 -1033.312431 77.962178 BFGS: 216 19:50:11 -1035.277920 79.433007 BFGS: 217 19:50:11 -1037.243684 80.554372 BFGS: 218 19:50:12 -1039.207023 81.941195 BFGS: 219 19:50:12 -1041.169666 82.965381 BFGS: 220 19:50:14 -1043.128131 84.018903 BFGS: 221 19:50:14 -1045.088880 85.200596 BFGS: 222 19:50:15 -1047.037019 85.686778 BFGS: 223 19:50:16 -1048.995083 86.911706 BFGS: 224 19:50:17 -1050.939400 87.480271 BFGS: 225 19:50:17 -1052.883256 88.138331 BFGS: 226 19:50:18 -1054.833994 88.856032 BFGS: 227 19:50:19 -1056.772741 89.449547 BFGS: 228 19:50:20 -1058.723419 89.805395 BFGS: 229 19:50:21 -1060.672624 90.549621 BFGS: 230 19:50:21 -1062.622660 90.859697 BFGS: 231 19:50:22 -1064.583624 91.316551 BFGS: 232 19:50:23 -1066.544067 91.790628 BFGS: 233 19:50:24 -1068.507763 92.126939 BFGS: 234 19:50:25 -1070.474756 92.521871 BFGS: 235 19:50:26 -1072.440944 92.855793 BFGS: 236 19:50:27 -1074.408929 93.144199 BFGS: 237 19:50:27 -1076.374101 93.452321 BFGS: 238 19:50:28 -1078.344104 93.631336 BFGS: 239 19:50:29 -1080.308072 93.905402 BFGS: 240 19:50:30 -1082.280409 94.030481 BFGS: 241 19:50:31 -1084.249060 94.161052 BFGS: 242 19:50:32 -1086.223442 94.286162 BFGS: 243 19:50:33 -1088.198351 94.346623 BFGS: 244 19:50:33 -1090.174898 94.387577 BFGS: 245 19:50:33 -1092.150117 94.382446 BFGS: 246 19:50:34 -1094.127812 94.296214 BFGS: 247 19:50:35 -1096.097941 94.282237 BFGS: 248 19:50:36 -1098.072900 94.004448 BFGS: 249 19:50:37 -1100.039081 93.922282 BFGS: 250 19:50:37 -1102.001297 96.315578 BFGS: 251 19:50:38 -1103.965003 101.557564 BFGS: 252 19:50:38 -1105.917591 106.807423 BFGS: 253 19:50:39 -1107.872301 112.111064 BFGS: 254 19:50:40 -1109.823533 117.379084 BFGS: 255 19:50:41 -1111.772456 122.712226 BFGS: 256 19:50:41 -1113.724656 127.922914 BFGS: 257 19:50:42 -1115.673381 133.246652 BFGS: 258 19:50:42 -1117.624565 138.336074 BFGS: 259 19:50:43 -1119.572386 143.604041 BFGS: 260 19:50:43 -1121.521414 148.434422 BFGS: 261 19:50:44 -1123.464446 153.582545 BFGS: 262 19:50:44 -1125.406209 158.187009 BFGS: 263 19:50:44 -1127.344133 162.835808 BFGS: 264 19:50:45 -1129.277786 167.404367 BFGS: 265 19:50:45 -1131.213754 171.291719 BFGS: 266 19:50:45 -1133.143194 175.638996 BFGS: 267 19:50:46 -1135.082091 179.223829 BFGS: 268 19:50:46 -1137.019605 182.677303 BFGS: 269 19:50:47 -1138.965539 185.969081 BFGS: 270 19:50:48 -1140.908493 188.780418 BFGS: 271 19:50:49 -1142.858909 191.614427 BFGS: 272 19:50:50 -1144.795451 193.835514 BFGS: 273 19:50:50 -1146.746064 196.047277 BFGS: 274 19:50:51 -1148.671265 198.024604 BFGS: 275 19:50:52 -1150.605258 199.199692 BFGS: 276 19:50:53 -1152.521974 201.065321 BFGS: 277 19:50:53 -1154.438498 201.344750 BFGS: 278 19:50:54 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BFGS: 1882 20:12:13 -3457.268356 4.319368 BFGS: 1883 20:12:13 -3457.270204 4.437095 BFGS: 1884 20:12:14 -3457.271506 4.566417 BFGS: 1885 20:12:14 -3457.272529 4.637193 BFGS: 1886 20:12:14 -3457.273800 4.687093 BFGS: 1887 20:12:15 -3457.275589 4.672940 BFGS: 1888 20:12:16 -3457.278857 4.598783 BFGS: 1889 20:12:16 -3457.284912 4.424835 BFGS: 1890 20:12:17 -3457.296666 4.409875 BFGS: 1891 20:12:17 -3457.319104 4.567759 BFGS: 1892 20:12:18 -3457.361009 4.824335 BFGS: 1893 20:12:18 -3457.444450 5.302856 BFGS: 1894 20:12:19 -3457.575063 5.980412 BFGS: 1895 20:12:20 -3457.691614 6.622687 BFGS: 1896 20:12:21 -3457.851806 7.080283 BFGS: 1897 20:12:21 -3458.040376 7.106960 BFGS: 1898 20:12:22 -3458.261033 7.248427 BFGS: 1899 20:12:23 -3458.513324 7.328988 BFGS: 1900 20:12:23 -3458.796834 7.570256 BFGS: 1901 20:12:24 -3459.106980 7.750151 BFGS: 1902 20:12:25 -3459.426534 7.984691 BFGS: 1903 20:12:26 -3459.755627 8.035086 BFGS: 1904 20:12:27 -3460.083366 8.285866 BFGS: 1905 20:12:28 -3460.418547 8.144093 BFGS: 1906 20:12:29 -3460.720996 9.059242 BFGS: 1907 20:12:30 -3460.917874 9.529040 BFGS: 1908 20:12:30 -3461.115874 10.900132 BFGS: 1909 20:12:31 -3461.287036 11.896287 BFGS: 1910 20:12:32 -3461.408070 12.097791 BFGS: 1911 20:12:33 -3461.505507 11.665100 BFGS: 1912 20:12:34 -3461.547637 11.059453 BFGS: 1913 20:12:35 -3461.582102 10.670922 BFGS: 1914 20:12:35 -3461.602781 10.536226 BFGS: 1915 20:12:36 -3461.617438 10.723841 BFGS: 1916 20:12:37 -3461.627361 11.016452 BFGS: 1917 20:12:37 -3461.634763 11.233814 BFGS: 1918 20:12:38 -3461.643677 11.384883 BFGS: 1919 20:12:38 -3461.652813 11.404996 BFGS: 1920 20:12:39 -3461.665246 11.297331 BFGS: 1921 20:12:39 -3461.684453 11.063763 BFGS: 1922 20:12:40 -3461.724473 10.644503 BFGS: 1923 20:12:41 -3461.808552 9.892182 BFGS: 1924 20:12:41 -3461.997651 8.628053 BFGS: 1925 20:12:42 -3462.370093 7.851765 BFGS: 1926 20:12:44 -3462.894756 8.201616 BFGS: 1927 20:12:44 -3463.796711 6.762340 BFGS: 1928 20:12:45 -3464.328178 4.639796 BFGS: 1929 20:12:46 -3464.588203 3.337583 BFGS: 1930 20:12:46 -3464.714921 2.329344 BFGS: 1931 20:12:47 -3464.747573 2.382131 BFGS: 1932 20:12:47 -3464.773662 2.445560 BFGS: 1933 20:12:48 -3464.790671 2.532293 BFGS: 1934 20:12:49 -3464.799535 2.599408 BFGS: 1935 20:12:50 -3464.807115 2.667851 BFGS: 1936 20:12:51 -3464.811159 2.766578 BFGS: 1937 20:12:52 -3464.813641 2.840236 BFGS: 1938 20:12:52 -3464.814954 2.900850 BFGS: 1939 20:12:53 -3464.815769 2.952481 BFGS: 1940 20:12:53 -3464.816246 2.980243 BFGS: 1941 20:12:54 -3464.816652 3.003645 BFGS: 1942 20:12:54 -3464.816974 3.008359 BFGS: 1943 20:12:55 -3464.817477 3.003731 BFGS: 1944 20:12:55 -3464.818189 2.991638 BFGS: 1945 20:12:56 -3464.820114 2.952792 BFGS: 1946 20:12:57 -3464.824059 2.895767 BFGS: 1947 20:12:58 -3464.834525 2.770078 BFGS: 1948 20:12:59 -3464.858089 2.566388 BFGS: 1949 20:13:00 -3464.911654 2.423133 BFGS: 1950 20:13:01 -3465.007629 2.798949 BFGS: 1951 20:13:02 -3465.130647 2.619381 BFGS: 1952 20:13:03 -3465.215458 1.609841 BFGS: 1953 20:13:04 -3465.240666 1.513648 BFGS: 1954 20:13:05 -3465.245869 1.684052 BFGS: 1955 20:13:07 -3465.248037 1.664471 BFGS: 1956 20:13:08 -3465.249457 1.758058 BFGS: 1957 20:13:09 -3465.250246 1.744451 BFGS: 1958 20:13:10 -3465.250711 1.745292 BFGS: 1959 20:13:11 -3465.250988 1.746080 BFGS: 1960 20:13:12 -3465.251166 1.725780 BFGS: 1961 20:13:13 -3465.251272 1.712872 BFGS: 1962 20:13:13 -3465.251336 1.701430 BFGS: 1963 20:13:14 -3465.251372 1.695847 BFGS: 1964 20:13:16 -3465.251404 1.693361 BFGS: 1965 20:13:17 -3465.251433 1.694018 BFGS: 1966 20:13:18 -3465.251491 1.697730 BFGS: 1967 20:13:19 -3465.251574 1.704062 BFGS: 1968 20:13:19 -3465.251741 1.709013 BFGS: 1969 20:13:20 -3465.252139 1.713315 BFGS: 1970 20:13:22 -3465.252968 1.708119 BFGS: 1971 20:13:23 -3465.254886 1.681035 BFGS: 1972 20:13:24 -3465.259178 1.608419 BFGS: 1973 20:13:25 -3465.268293 1.450339 BFGS: 1974 20:13:26 -3465.285593 1.511618 BFGS: 1975 20:13:27 -3465.308919 1.641595 BFGS: 1976 20:13:28 -3465.326876 1.949992 BFGS: 1977 20:13:29 -3465.332929 2.064882 BFGS: 1978 20:13:30 -3465.333836 2.046727 BFGS: 1979 20:13:32 -3465.333976 2.023155 BFGS: 1980 20:13:33 -3465.334037 2.012416 BFGS: 1981 20:13:34 -3465.334072 2.007133 BFGS: 1982 20:13:36 -3465.334091 2.005848 BFGS: 1983 20:13:36 -3465.334102 2.006425 BFGS: 1984 20:13:37 -3465.334107 2.005422 BFGS: 1985 20:13:38 -3465.334136 2.003122 BFGS: 1986 20:13:39 -3465.334190 2.000075 BFGS: 1987 20:13:39 -3465.334296 1.997116 BFGS: 1988 20:13:40 -3465.334546 1.992954 BFGS: 1989 20:13:43 -3465.335130 1.987978 BFGS: 1990 20:13:45 -3465.336492 1.981812 BFGS: 1991 20:13:46 -3465.339321 1.971851 BFGS: 1992 20:13:46 -3465.342489 1.961861 BFGS: 1993 20:13:48 -3465.345924 1.952446 BFGS: 1994 20:13:50 -3465.349288 1.942664 BFGS: 1995 20:13:52 -3465.352051 1.933133 BFGS: 1996 20:13:53 -3465.353293 1.925442 BFGS: 1997 20:13:54 -3465.353368 1.926896 BFGS: 1998 20:13:56 -3465.353417 1.931937 BFGS: 1999 20:13:57 -3465.353432 1.931492 BFGS: 2000 20:14:00 -3465.353462 1.937377 BFGS: 2001 20:14:01 -3465.353482 1.937385 BFGS: 2002 20:14:03 -3465.353523 1.940526 BFGS: 2003 20:14:05 -3465.353628 1.948877 BFGS: 2004 20:14:06 -3465.353843 1.962818 BFGS: 2005 20:14:08 -3465.354353 1.985930 BFGS: 2006 20:14:10 -3465.355745 2.028126 BFGS: 2007 20:14:10 -3465.359130 2.084096 BFGS: 2008 20:14:11 -3465.365014 2.125575 BFGS: 2009 20:14:13 -3465.372284 2.135468 BFGS: 2010 20:14:14 -3465.380843 2.123386 BFGS: 2011 20:14:14 -3465.390097 2.093584 BFGS: 2012 20:14:16 -3465.400383 2.048894 BFGS: 2013 20:14:18 -3465.411253 1.992648 BFGS: 2014 20:14:19 -3465.422504 1.925172 BFGS: 2015 20:14:20 -3465.434046 1.848791 BFGS: 2016 20:14:20 -3465.445666 1.763158 BFGS: 2017 20:14:21 -3465.457144 1.670452 BFGS: 2018 20:14:22 -3465.468395 1.570581 BFGS: 2019 20:14:23 -3465.479259 1.464131 BFGS: 2020 20:14:25 -3465.489584 1.350627 BFGS: 2021 20:14:28 -3465.499195 1.232949 BFGS: 2022 20:14:29 -3465.507871 1.108905 BFGS: 2023 20:14:31 -3465.515682 0.978561 BFGS: 2024 20:14:32 -3465.522307 0.842688 BFGS: 2025 20:14:33 -3465.527684 0.700541 BFGS: 2026 20:14:35 -3465.531579 0.552895 BFGS: 2027 20:14:37 -3465.533846 0.399047 BFGS: 2028 20:14:37 -3465.534322 0.338741 BFGS: 2029 20:14:38 -3465.534332 0.337916 BFGS: 2030 20:14:40 -3465.534346 0.334652 BFGS: 2031 20:14:41 -3465.534347 0.334971 BFGS: 2032 20:14:42 -3465.534349 0.335563 BFGS: 2033 20:14:42 -3465.534350 0.336128 BFGS: 2034 20:14:44 -3465.534352 0.336991 BFGS: 2035 20:14:45 -3465.534356 0.338115 BFGS: 2036 20:14:46 -3465.534366 0.339615 BFGS: 2037 20:14:47 -3465.534391 0.341160 BFGS: 2038 20:14:49 -3465.534454 0.341769 BFGS: 2039 20:14:49 -3465.534612 0.338458 BFGS: 2040 20:14:50 -3465.534992 0.323611 BFGS: 2041 20:14:51 -3465.535836 0.311689 BFGS: 2042 20:14:52 -3465.537359 0.302246 BFGS: 2043 20:14:53 -3465.539150 0.226634 BFGS: 2044 20:14:54 -3465.540161 0.111890 BFGS: 2045 20:14:54 -3465.540375 0.025151 BFGS: 2046 20:14:55 -3465.540392 0.008573 BFGS: 2047 20:14:56 -3465.540393 0.003548 BFGS: 2048 20:14:57 -3465.540393 0.000738 BFGS: 2049 20:14:58 -3465.540393 0.000280 BFGS: 2050 20:14:59 -3465.540393 0.000080 BFGS: 2051 20:14:59 -3465.540393 0.000035 BFGS: 2052 20:15:00 -3465.540393 0.000008 BFGS: 2053 20:15:01 -3465.540393 0.000002 BFGS: 2054 20:15:02 -3465.540393 0.000001 BFGS: 2055 20:15:03 -3465.540393 0.000001 BFGS: 2056 20:15:03 -3465.540393 0.000000 BFGS: 2057 20:15:04 -3465.540393 0.000000 BFGS: 2058 20:15:05 -3465.540393 0.000000 BFGS: 2059 20:15:06 -3465.540393 0.000000 BFGS: 2060 20:15:07 -3465.540393 0.000000 BFGS: 2061 20:15:08 -3465.540393 0.000000 BFGS: 2062 20:15:08 -3465.540393 0.000000 Minimization converged after 2062 steps. Maximum force component: 9.508845391636992e-09 eV/Angstrom Maximum stress component: 4.5414882198840053e-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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[9.71814145e-01 5.12286908e-01 8.42794256e-01] [2.81858553e-02 4.87713092e-01 1.57205744e-01] [6.59538227e-01 9.93798272e-01 4.59834306e-01] [3.40461773e-01 6.20172761e-03 5.40165694e-01] [1.80942443e-01 5.08977105e-01 7.37367648e-02] [8.19057557e-01 4.91022895e-01 9.26263235e-01] [1.26482361e-01 9.42949356e-01 3.42648837e-01] [8.73517639e-01 5.70506445e-02 6.57351163e-01] [3.11233962e-01 4.72660362e-01 1.50992027e-01] [6.88766038e-01 5.27339638e-01 8.49007973e-01] [3.21605301e-01 5.31896860e-01 6.49349688e-02] [6.78394699e-01 4.68103140e-01 9.35065031e-01] [4.07545698e-01 3.83633860e-01 1.22823152e-01] [5.92454302e-01 6.16366140e-01 8.77176848e-01] [2.53662297e-01 2.92473237e-01 7.26506966e-01] [7.46337703e-01 7.07526763e-01 2.73493034e-01] [6.57208952e-01 9.68400737e-01 1.31691136e-01] [3.42791048e-01 3.15992631e-02 8.68308864e-01] [6.31676538e-01 7.64628022e-01 2.51825500e-01] [3.68323462e-01 2.35371978e-01 7.48174500e-01] [6.57403598e-01 8.45571977e-01 1.91028904e-01] [3.42596402e-01 1.54428023e-01 8.08971096e-01] [4.54033102e-01 1.52715267e-01 3.20296550e-01] [5.45966898e-01 8.47284733e-01 6.79703450e-01] [3.47713704e-01 6.29410802e-01 2.02714703e-01] [6.52286296e-01 3.70589198e-01 7.97285297e-01] [1.12325609e-01 8.37177418e-02 7.70787228e-01] [8.87674391e-01 9.16282258e-01 2.29212772e-01] [5.02266728e-01 4.00248312e-01 3.66561850e-01] [4.97733272e-01 5.99751688e-01 6.33438150e-01] [9.64106397e-01 8.56104901e-01 9.17879329e-02] [3.58936028e-02 1.43895099e-01 9.08212067e-01] [2.53216060e-01 6.69092971e-01 3.11536183e-01] [7.46783940e-01 3.30907029e-01 6.88463817e-01] [2.34980327e-01 2.94443248e-01 9.18200379e-01] [7.65019673e-01 7.05556752e-01 8.17996215e-02] [3.75716044e-01 9.35045150e-01 2.72631388e-01] [6.24283956e-01 6.49548495e-02 7.27368612e-01] [4.87617505e-01 7.21142635e-02 1.40514940e-01] [5.12382495e-01 9.27885737e-01 8.59485060e-01] [2.87982162e-01 5.61300486e-01 8.55164019e-01] [7.12017838e-01 4.38699514e-01 1.44835981e-01] [5.11615277e-01 5.97705073e-01 2.03362700e-01] [4.88384723e-01 4.02294927e-01 7.96637300e-01] [7.91928658e-01 5.97052524e-01 4.75803025e-01] [2.08071342e-01 4.02947476e-01 5.24196975e-01] [1.26134422e-01 1.15117213e-01 2.27216957e-01] [8.73865578e-01 8.84882787e-01 7.72783043e-01] [9.59868502e-01 1.77364428e-01 3.40863089e-01] [4.01314977e-02 8.22635572e-01 6.59136911e-01] [8.42093702e-01 2.38923809e-01 9.88229426e-01] [1.57906298e-01 7.61076191e-01 1.17705738e-02] [9.43358203e-01 5.65009772e-01 3.66852168e-01] [5.66417971e-02 4.34990228e-01 6.33147832e-01] [1.70224837e-01 7.27420025e-02 6.35899410e-01] [8.29775163e-01 9.27257998e-01 3.64100590e-01] [7.37405730e-01 7.20885960e-01 8.20196806e-01] [2.62594270e-01 2.79114040e-01 1.79803194e-01] [4.15581577e-01 2.66038912e-01 4.85513440e-01] [5.84418423e-01 7.33961088e-01 5.14486560e-01] [6.99497236e-02 7.97651333e-01 4.04233020e-01] [9.30050276e-01 2.02348667e-01 5.95766980e-01] [4.92412579e-01 2.79508995e-01 9.99129090e-01] [5.07587421e-01 7.20491005e-01 8.70909549e-04] [6.98817408e-01 2.59013831e-01 3.10045230e-01] [3.01182592e-01 7.40986169e-01 6.89954770e-01] [2.68484700e-01 9.31626233e-01 9.41743242e-01] [7.31515300e-01 6.83737669e-02 5.82567581e-02]] cellpar = Cell([[5.680902516382072, -0.9152759303957785, -2.2639471858277447], [2.530317943729829, 2.0977479484838155, 1.7492127271841391], [-2.592480880016904, -2.8231801427515206, 3.394050710721823]]) forces = [[ 3.93580233e-10 -1.94949733e-09 -6.88834499e-09] [-3.93580233e-10 1.94949733e-09 6.88834499e-09] [ 1.69666210e-09 3.18660055e-09 -6.46464788e-10] [-1.69666210e-09 -3.18660055e-09 6.46464788e-10] [-1.98783973e-09 -7.21260618e-10 1.65972681e-09] [ 1.98783973e-09 7.21260618e-10 -1.65972681e-09] [-7.98705822e-10 -1.04836224e-09 -1.89069863e-09] [ 7.98705822e-10 1.04836224e-09 1.89069863e-09] [ 2.88478115e-09 -1.30693435e-09 -5.57758420e-10] [-2.88478115e-09 1.30693435e-09 5.57758420e-10] [ 8.46513608e-10 2.64615827e-09 -1.36051609e-09] [-8.46513608e-10 -2.64615827e-09 1.36051609e-09] [-4.21338946e-10 1.23848337e-09 1.75928010e-09] [ 4.21338946e-10 -1.23848337e-09 -1.75928010e-09] [ 9.98933249e-10 -5.56100029e-09 -2.61082780e-10] [-9.98933249e-10 5.56100029e-09 2.61082780e-10] [-3.43956930e-09 3.12521856e-09 3.40999744e-09] [ 3.43956930e-09 -3.12521856e-09 -3.40999744e-09] [ 1.75892827e-09 -1.57852205e-09 9.12269565e-10] [-1.75892827e-09 1.57852205e-09 -9.12269565e-10] [-3.24964426e-09 -3.91754362e-09 1.46217233e-09] [ 3.24964426e-09 3.91754362e-09 -1.46217233e-09] [ 1.61358311e-09 1.49320175e-10 8.23007175e-10] [-1.61358311e-09 -1.49320175e-10 -8.23007175e-10] [-5.14091008e-10 -3.83096515e-10 1.77241948e-09] [ 5.14091008e-10 3.83096515e-10 -1.77241948e-09] [ 5.54414442e-10 7.65096484e-10 -6.00394421e-10] [-5.54414442e-10 -7.65096484e-10 6.00394421e-10] [ 3.41610448e-09 1.36210712e-09 1.33117692e-09] [-3.41610448e-09 -1.36210712e-09 -1.33117692e-09] [-1.64766395e-09 -5.43719690e-09 -6.12167800e-10] [ 1.64766395e-09 5.43719690e-09 6.12167800e-10] [ 1.06331163e-09 1.82050160e-10 5.12372266e-10] [-1.06331163e-09 -1.82050160e-10 -5.12372266e-10] [-6.04451124e-10 -4.49125235e-09 4.64103859e-09] [ 6.04451124e-10 4.49125235e-09 -4.64103859e-09] [ 3.02872742e-09 -1.05137685e-09 3.23859061e-09] [-3.02872742e-09 1.05137685e-09 -3.23859061e-09] [ 5.57331008e-10 2.20105255e-09 -9.50884539e-09] [-5.57331008e-10 -2.20105255e-09 9.50884539e-09] [ 1.21047706e-09 -4.15345355e-09 -2.00097077e-09] [-1.21047706e-09 4.15345355e-09 2.00097077e-09] [ 3.68302444e-10 -1.81379695e-09 4.40399672e-09] [-3.68302444e-10 1.81379695e-09 -4.40399672e-09] [ 6.87232165e-09 -8.59836266e-09 -3.00083135e-09] [-6.87232165e-09 8.59836266e-09 3.00083135e-09] [-2.71872835e-09 -1.27423582e-09 2.27168393e-09] [ 2.71872835e-09 1.27423582e-09 -2.27168393e-09] [ 1.00773536e-09 3.17585580e-09 -7.07177069e-11] [-1.00773536e-09 -3.17585580e-09 7.07177069e-11] [-1.25870168e-09 -8.93936964e-10 2.35607140e-09] [ 1.25870168e-09 8.93936964e-10 -2.35607140e-09] [ 1.96453922e-09 -6.06930731e-09 -8.55119996e-10] [-1.96453922e-09 6.06930731e-09 8.55119996e-10] [ 2.93105168e-10 9.19413580e-10 -3.61464807e-09] [-2.93105168e-10 -9.19413580e-10 3.61464807e-09] [ 1.98271434e-12 3.90867865e-09 -9.47433792e-10] [-1.98271434e-12 -3.90867865e-09 9.47433792e-10] [-2.52910684e-09 -1.92707897e-09 -8.38661872e-10] [ 2.52910684e-09 1.92707897e-09 8.38661872e-10] [ 1.20123447e-09 1.12471225e-09 -2.19451766e-09] [-1.20123447e-09 -1.12471225e-09 2.19451766e-09] [-4.21883699e-10 4.39606856e-09 2.62491223e-09] [ 4.21883699e-10 -4.39606856e-09 -2.62491223e-09] [-2.44608752e-09 -4.89607723e-09 -4.20710018e-09] [ 2.44608752e-09 4.89607723e-09 4.20710018e-09] [ 9.99495429e-10 -2.71449014e-09 -3.40780436e-09] [-9.99495429e-10 2.71449014e-09 3.40780436e-09]] stress = [-3.27155922e-10 -9.05318246e-11 -4.54148822e-10 7.66829252e-11 1.97940645e-11 -2.14588366e-10] energy per atom = -50.9638293131389 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0