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 12:23:46 -386.964225 93.9457 BFGS: 1 12:23:46 -458.559322 44.0843 BFGS: 2 12:23:46 -477.344245 30.7048 BFGS: 3 12:23:46 -473.755936 70.9642 BFGS: 4 12:23:47 -477.474081 37.8217 BFGS: 5 12:23:47 -485.673059 18.1438 BFGS: 6 12:23:47 -492.291483 24.5669 BFGS: 7 12:23:48 -496.480216 17.1676 BFGS: 8 12:23:48 -495.532074 28.1902 BFGS: 9 12:23:48 -495.686500 18.0168 BFGS: 10 12:23:48 -498.863153 18.9106 BFGS: 11 12:23:49 -502.609444 20.0670 BFGS: 12 12:23:49 -505.773235 15.3530 BFGS: 13 12:23:50 -509.453416 22.0217 BFGS: 14 12:23:50 -513.294561 35.0000 BFGS: 15 12:23:50 -516.953923 53.3798 BFGS: 16 12:23:51 -520.292828 72.8851 BFGS: 17 12:23:51 -522.606638 92.7077 BFGS: 18 12:23:51 -523.821685 94.4584 BFGS: 19 12:23:52 -525.461999 81.1093 BFGS: 20 12:23:52 -527.208495 69.9363 BFGS: 21 12:23:53 -529.570259 60.3580 BFGS: 22 12:23:54 -532.448819 49.9954 BFGS: 23 12:23:55 -535.044987 41.1764 BFGS: 24 12:23:56 -537.597045 32.7315 BFGS: 25 12:23:57 -540.310926 32.6681 BFGS: 26 12:23:57 -543.213403 32.1333 BFGS: 27 12:23:58 -546.124959 29.8012 BFGS: 28 12:23:59 -548.958960 34.4692 BFGS: 29 12:24:00 -551.630746 30.9830 BFGS: 30 12:24:01 -554.218277 28.4356 BFGS: 31 12:24:03 -556.658655 23.4417 BFGS: 32 12:24:04 -559.581485 19.4856 BFGS: 33 12:24:04 -562.438975 19.8570 BFGS: 34 12:24:05 -565.126831 20.6189 BFGS: 35 12:24:05 -569.406266 20.4109 BFGS: 36 12:24:06 -573.125750 20.2901 BFGS: 37 12:24:07 -576.260464 21.4412 BFGS: 38 12:24:08 -579.271797 20.3048 BFGS: 39 12:24:08 -582.247001 23.6120 BFGS: 40 12:24:09 -585.226494 25.9588 BFGS: 41 12:24:10 -588.141875 28.1986 BFGS: 42 12:24:10 -590.877101 31.4715 BFGS: 43 12:24:11 -593.529005 32.5147 BFGS: 44 12:24:12 -596.263403 34.3876 BFGS: 45 12:24:13 -599.028525 36.1009 BFGS: 46 12:24:14 -601.807933 37.3511 BFGS: 47 12:24:14 -604.606907 38.3063 BFGS: 48 12:24:15 -607.363451 37.5807 BFGS: 49 12:24:16 -610.230611 39.9022 BFGS: 50 12:24:16 -613.210757 42.4554 BFGS: 51 12:24:17 -616.217298 45.5486 BFGS: 52 12:24:18 -619.210832 47.5309 BFGS: 53 12:24:18 -622.095523 50.2003 BFGS: 54 12:24:19 -625.164269 51.7102 BFGS: 55 12:24:19 -628.308941 52.7438 BFGS: 56 12:24:20 -631.452373 54.2666 BFGS: 57 12:24:20 -634.626497 63.5910 BFGS: 58 12:24:21 -637.721754 65.9426 BFGS: 59 12:24:21 -640.905181 75.5614 BFGS: 60 12:24:22 -644.260528 82.4302 BFGS: 61 12:24:23 -647.600882 89.0417 BFGS: 62 12:24:23 -651.002273 94.5929 BFGS: 63 12:24:24 -654.300549 101.1131 BFGS: 64 12:24:25 -657.654100 102.1165 BFGS: 65 12:24:25 -660.841322 107.4441 BFGS: 66 12:24:26 -664.113659 102.6715 BFGS: 67 12:24:27 -667.459779 95.4671 BFGS: 68 12:24:28 -670.758442 87.4761 BFGS: 69 12:24:29 -674.071815 79.7070 BFGS: 70 12:24:29 -677.294810 72.7880 BFGS: 71 12:24:30 -680.496243 81.4696 BFGS: 72 12:24:31 -683.777840 89.6909 BFGS: 73 12:24:31 -687.137652 100.2938 BFGS: 74 12:24:32 -690.495805 109.1700 BFGS: 75 12:24:33 -693.852608 117.7905 BFGS: 76 12:24:34 -697.071586 123.1176 BFGS: 77 12:24:35 -700.295450 126.1306 BFGS: 78 12:24:35 -703.421828 128.3350 BFGS: 79 12:24:36 -706.560129 126.5002 BFGS: 80 12:24:37 -709.645288 126.5509 BFGS: 81 12:24:37 -712.725292 121.9281 BFGS: 82 12:24:38 -715.805856 121.0962 BFGS: 83 12:24:38 -718.867799 116.5883 BFGS: 84 12:24:40 -721.943957 112.7734 BFGS: 85 12:24:40 -725.016889 109.5220 BFGS: 86 12:24:41 -728.091943 104.8508 BFGS: 87 12:24:42 -731.162656 100.9631 BFGS: 88 12:24:43 -734.231625 96.7434 BFGS: 89 12:24:43 -737.307523 92.1346 BFGS: 90 12:24:44 -740.366213 88.0501 BFGS: 91 12:24:45 -743.440594 83.4546 BFGS: 92 12:24:46 -746.477977 79.5702 BFGS: 93 12:24:47 -749.512947 75.3294 BFGS: 94 12:24:48 -752.503808 71.8384 BFGS: 95 12:24:49 -755.440777 68.4922 BFGS: 96 12:24:50 -758.347438 65.7785 BFGS: 97 12:24:50 -761.218466 63.5448 BFGS: 98 12:24:51 -764.071364 61.7646 BFGS: 99 12:24:51 -766.907591 60.2324 BFGS: 100 12:24:52 -769.658908 58.9967 BFGS: 101 12:24:53 -772.332137 57.8911 BFGS: 102 12:24:53 -774.922939 56.7306 BFGS: 103 12:24:54 -777.507806 55.8771 BFGS: 104 12:24:55 -780.103763 55.1257 BFGS: 105 12:24:55 -782.722169 54.4377 BFGS: 106 12:24:56 -785.339493 53.8124 BFGS: 107 12:24:57 -787.958687 53.1382 BFGS: 108 12:24:58 -790.562733 52.5460 BFGS: 109 12:24:58 -793.160339 51.9415 BFGS: 110 12:24:58 -795.743597 51.3420 BFGS: 111 12:24:59 -798.315044 50.8187 BFGS: 112 12:24:59 -800.872744 50.2969 BFGS: 113 12:25:00 -803.440613 49.7403 BFGS: 114 12:25:01 -805.985407 49.2827 BFGS: 115 12:25:01 -808.546597 48.6725 BFGS: 116 12:25:02 -811.075558 48.2175 BFGS: 117 12:25:03 -813.609539 47.5802 BFGS: 118 12:25:03 -816.141382 46.8861 BFGS: 119 12:25:04 -818.642442 46.3455 BFGS: 120 12:25:04 -821.169913 45.4914 BFGS: 121 12:25:05 -823.683509 44.8730 BFGS: 122 12:25:05 -826.210154 44.0701 BFGS: 123 12:25:06 -828.744630 43.3553 BFGS: 124 12:25:06 -831.278771 42.5904 BFGS: 125 12:25:07 -833.818865 41.8078 BFGS: 126 12:25:08 -836.338830 41.0347 BFGS: 127 12:25:08 -838.851097 41.4606 BFGS: 128 12:25:09 -841.331224 41.8612 BFGS: 129 12:25:10 -843.802473 42.1351 BFGS: 130 12:25:11 -846.257405 42.3860 BFGS: 131 12:25:11 -848.709647 42.5645 BFGS: 132 12:25:12 -851.159639 42.7010 BFGS: 133 12:25:12 -853.608642 42.7848 BFGS: 134 12:25:13 -856.055331 42.8141 BFGS: 135 12:25:14 -858.501716 42.7875 BFGS: 136 12:25:15 -860.943555 42.7163 BFGS: 137 12:25:15 -863.387609 42.5895 BFGS: 138 12:25:15 -865.824901 42.4323 BFGS: 139 12:25:15 -868.266001 42.2159 BFGS: 140 12:25:16 -870.697323 41.9769 BFGS: 141 12:25:17 -873.131375 41.6902 BFGS: 142 12:25:17 -875.552018 41.3870 BFGS: 143 12:25:18 -877.970294 41.0282 BFGS: 144 12:25:19 -880.372142 40.6771 BFGS: 145 12:25:19 -882.771554 40.2666 BFGS: 146 12:25:20 -885.150041 39.8251 BFGS: 147 12:25:20 -887.527378 39.4189 BFGS: 148 12:25:21 -889.875569 38.8490 BFGS: 149 12:25:22 -892.219843 38.3991 BFGS: 150 12:25:22 -894.529340 37.8380 BFGS: 151 12:25:23 -896.834008 37.4862 BFGS: 152 12:25:24 -899.113760 37.5288 BFGS: 153 12:25:25 -901.387953 38.0061 BFGS: 154 12:25:25 -903.657618 38.0191 BFGS: 155 12:25:26 -905.921649 38.1288 BFGS: 156 12:25:27 -908.188276 38.1842 BFGS: 157 12:25:27 -910.453911 38.1472 BFGS: 158 12:25:27 -912.716968 38.0321 BFGS: 159 12:25:28 -914.980834 37.9550 BFGS: 160 12:25:29 -917.239422 37.6836 BFGS: 161 12:25:29 -919.498353 37.4874 BFGS: 162 12:25:31 -921.749826 37.1483 BFGS: 163 12:25:31 -923.996561 36.7770 BFGS: 164 12:25:32 -926.237783 36.3651 BFGS: 165 12:25:32 -928.469853 35.8718 BFGS: 166 12:25:33 -930.699796 35.3242 BFGS: 167 12:25:34 -932.917637 34.8039 BFGS: 168 12:25:34 -935.141287 34.0868 BFGS: 169 12:25:35 -937.356390 33.5240 BFGS: 170 12:25:36 -939.578409 32.7841 BFGS: 171 12:25:37 -941.794381 32.1233 BFGS: 172 12:25:38 -944.013734 31.3509 BFGS: 173 12:25:39 -946.223222 31.2642 BFGS: 174 12:25:40 -948.432801 31.4766 BFGS: 175 12:25:41 -950.627906 31.6780 BFGS: 176 12:25:42 -952.810902 31.8820 BFGS: 177 12:25:43 -954.987197 32.0560 BFGS: 178 12:25:43 -957.144833 32.2557 BFGS: 179 12:25:44 -959.303660 32.4029 BFGS: 180 12:25:45 -961.448923 32.5784 BFGS: 181 12:25:45 -963.593784 32.7159 BFGS: 182 12:25:46 -965.737658 32.8480 BFGS: 183 12:25:47 -967.880828 32.9551 BFGS: 184 12:25:48 -970.026017 33.0402 BFGS: 185 12:25:48 -972.173162 33.0953 BFGS: 186 12:25:50 -974.320679 33.1161 BFGS: 187 12:25:50 -976.470312 33.1035 BFGS: 188 12:25:51 -978.618741 33.0612 BFGS: 189 12:25:52 -980.767196 33.1241 BFGS: 190 12:25:52 -982.909493 34.6926 BFGS: 191 12:25:53 -985.049324 36.3614 BFGS: 192 12:25:53 -987.165720 38.0742 BFGS: 193 12:25:54 -989.273253 39.8720 BFGS: 194 12:25:54 -991.338118 41.6318 BFGS: 195 12:25:55 -993.384157 43.4551 BFGS: 196 12:25:55 -995.411900 45.2102 BFGS: 197 12:25:56 -997.429649 46.9828 BFGS: 198 12:25:57 -999.451304 48.7411 BFGS: 199 12:25:57 -1001.475482 50.5292 BFGS: 200 12:25:58 -1003.497767 52.3536 BFGS: 201 12:25:58 -1005.520370 54.1930 BFGS: 202 12:25:59 -1007.537698 56.0556 BFGS: 203 12:26:00 -1009.549547 57.8689 BFGS: 204 12:26:01 -1011.550415 59.7801 BFGS: 205 12:26:01 -1013.544979 61.4689 BFGS: 206 12:26:02 -1015.530616 63.3680 BFGS: 207 12:26:03 -1017.508591 65.0570 BFGS: 208 12:26:04 -1019.487804 66.8186 BFGS: 209 12:26:04 -1021.466762 68.5197 BFGS: 210 12:26:04 -1023.445380 70.2193 BFGS: 211 12:26:05 -1025.424575 71.8836 BFGS: 212 12:26:05 -1027.400249 73.5288 BFGS: 213 12:26:06 -1029.373416 75.0741 BFGS: 214 12:26:07 -1031.343310 76.6143 BFGS: 215 12:26:07 -1033.312427 77.9622 BFGS: 216 12:26:07 -1035.277916 79.4330 BFGS: 217 12:26:08 -1037.243680 80.5544 BFGS: 218 12:26:09 -1039.207018 81.9412 BFGS: 219 12:26:10 -1041.169661 82.9654 BFGS: 220 12:26:11 -1043.128126 84.0189 BFGS: 221 12:26:12 -1045.088874 85.2006 BFGS: 222 12:26:12 -1047.037013 85.6868 BFGS: 223 12:26:13 -1048.995077 86.9117 BFGS: 224 12:26:13 -1050.939394 87.4803 BFGS: 225 12:26:14 -1052.883249 88.1383 BFGS: 226 12:26:15 -1054.833986 88.8560 BFGS: 227 12:26:15 -1056.772733 89.4495 BFGS: 228 12:26:16 -1058.723410 89.8054 BFGS: 229 12:26:17 -1060.672615 90.5496 BFGS: 230 12:26:17 -1062.622651 90.8597 BFGS: 231 12:26:18 -1064.583614 91.3165 BFGS: 232 12:26:18 -1066.544058 91.7906 BFGS: 233 12:26:19 -1068.507753 92.1269 BFGS: 234 12:26:20 -1070.474747 92.5219 BFGS: 235 12:26:21 -1072.440933 92.8558 BFGS: 236 12:26:22 -1074.408919 93.1442 BFGS: 237 12:26:23 -1076.374090 93.4523 BFGS: 238 12:26:24 -1078.344092 93.6313 BFGS: 239 12:26:25 -1080.308060 93.9054 BFGS: 240 12:26:25 -1082.280397 94.0305 BFGS: 241 12:26:26 -1084.249047 94.1611 BFGS: 242 12:26:27 -1086.223429 94.2862 BFGS: 243 12:26:28 -1088.198338 94.3466 BFGS: 244 12:26:28 -1090.174884 94.3876 BFGS: 245 12:26:29 -1092.150103 94.3825 BFGS: 246 12:26:30 -1094.127797 94.2963 BFGS: 247 12:26:30 -1096.097925 94.2823 BFGS: 248 12:26:32 -1098.072885 94.0045 BFGS: 249 12:26:33 -1100.039065 93.9223 BFGS: 250 12:26:34 -1102.001281 96.3156 BFGS: 251 12:26:35 -1103.964986 101.5575 BFGS: 252 12:26:36 -1105.917573 106.8074 BFGS: 253 12:26:36 -1107.872283 112.1110 BFGS: 254 12:26:37 -1109.823514 117.3790 BFGS: 255 12:26:38 -1111.772436 122.7122 BFGS: 256 12:26:39 -1113.724636 127.9229 BFGS: 257 12:26:39 -1115.673360 133.2466 BFGS: 258 12:26:39 -1117.624544 138.3360 BFGS: 259 12:26:40 -1119.572364 143.6040 BFGS: 260 12:26:41 -1121.521392 148.4343 BFGS: 261 12:26:41 -1123.464423 153.5825 BFGS: 262 12:26:42 -1125.406186 158.1869 BFGS: 263 12:26:43 -1127.344109 162.8357 BFGS: 264 12:26:44 -1129.277762 167.4043 BFGS: 265 12:26:44 -1131.213729 171.2916 BFGS: 266 12:26:45 -1133.143168 175.6389 BFGS: 267 12:26:46 -1135.082064 179.2237 BFGS: 268 12:26:47 -1137.019578 182.6772 BFGS: 269 12:26:47 -1138.965511 185.9689 BFGS: 270 12:26:47 -1140.908465 188.7803 BFGS: 271 12:26:47 -1142.858880 191.6143 BFGS: 272 12:26:48 -1144.795422 193.8353 BFGS: 273 12:26:49 -1146.746035 196.0471 BFGS: 274 12:26:49 -1148.671234 198.0244 BFGS: 275 12:26:50 -1150.605226 199.1995 BFGS: 276 12:26:50 -1152.521941 201.0651 BFGS: 277 12:26:52 -1154.438464 201.3446 BFGS: 278 12:26:52 -1156.347767 202.7791 BFGS: 279 12:26:53 -1158.262749 202.5793 BFGS: 280 12:26:54 -1160.172526 203.1099 BFGS: 281 12:26:54 -1162.093912 202.8563 BFGS: 282 12:26:55 -1164.017491 202.6434 BFGS: 283 12:26:56 -1165.946998 201.9930 BFGS: 284 12:26:57 -1167.876393 201.3338 BFGS: 285 12:26:58 -1169.809037 200.2642 BFGS: 286 12:26:59 -1171.737623 199.6966 BFGS: 287 12:27:00 -1173.671264 199.0996 BFGS: 288 12:27:01 -1175.595272 198.5410 BFGS: 289 12:27:01 -1177.526177 197.4013 BFGS: 290 12:27:02 -1179.451011 196.6322 BFGS: 291 12:27:02 -1181.377519 195.3094 BFGS: 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4.3506 BFGS: 1785 12:55:01 -3469.356699 4.2984 BFGS: 1786 12:55:02 -3469.376506 4.2477 BFGS: 1787 12:55:03 -3469.395592 4.1959 BFGS: 1788 12:55:04 -3469.413697 4.1442 BFGS: 1789 12:55:06 -3469.430843 4.0935 BFGS: 1790 12:55:07 -3469.446733 4.0416 BFGS: 1791 12:55:08 -3469.461077 3.9942 BFGS: 1792 12:55:10 -3469.473529 3.9421 BFGS: 1793 12:55:11 -3469.483663 3.8992 BFGS: 1794 12:55:12 -3469.490564 3.8584 BFGS: 1795 12:55:14 -3469.493168 3.8734 BFGS: 1796 12:55:15 -3469.502287 3.9664 BFGS: 1797 12:55:16 -3469.508501 4.0339 BFGS: 1798 12:55:18 -3469.514844 4.0870 BFGS: 1799 12:55:18 -3469.522371 4.1581 BFGS: 1800 12:55:19 -3469.532231 4.2382 BFGS: 1801 12:55:20 -3469.547156 4.3370 BFGS: 1802 12:55:21 -3469.576632 4.5024 BFGS: 1803 12:55:23 -3469.609002 4.5570 BFGS: 1804 12:55:23 -3469.627286 4.5494 BFGS: 1805 12:55:24 -3469.642836 4.5200 BFGS: 1806 12:55:25 -3469.657593 4.4852 BFGS: 1807 12:55:27 -3469.671470 4.4442 BFGS: 1808 12:55:29 -3469.684980 4.3978 BFGS: 1809 12:55:31 -3469.697892 4.3476 BFGS: 1810 12:55:32 -3469.710347 4.2941 BFGS: 1811 12:55:33 -3469.722185 4.2379 BFGS: 1812 12:55:34 -3469.733436 4.1791 BFGS: 1813 12:55:35 -3469.743993 4.1162 BFGS: 1814 12:55:36 -3469.753816 4.0501 BFGS: 1815 12:55:36 -3469.762779 3.9809 BFGS: 1816 12:55:38 -3469.770842 3.9077 BFGS: 1817 12:55:39 -3469.777871 3.8309 BFGS: 1818 12:55:40 -3469.783801 3.8466 BFGS: 1819 12:55:41 -3469.788476 3.9229 BFGS: 1820 12:55:42 -3469.791779 4.0072 BFGS: 1821 12:55:43 -3469.793517 4.0990 BFGS: 1822 12:55:44 -3469.793987 4.1207 BFGS: 1823 12:55:46 -3469.795861 4.1646 BFGS: 1824 12:55:48 -3469.797773 4.1849 BFGS: 1825 12:55:49 -3469.800048 4.1803 BFGS: 1826 12:55:51 -3469.802656 4.1561 BFGS: 1827 12:55:52 -3469.806480 4.1323 BFGS: 1828 12:55:54 -3469.812022 4.1095 BFGS: 1829 12:55:55 -3469.820068 4.0936 BFGS: 1830 12:55:57 -3469.831301 4.0814 BFGS: 1831 12:55:59 -3469.846598 4.0734 BFGS: 1832 12:56:00 -3469.866730 4.0652 BFGS: 1833 12:56:02 -3469.893007 4.0531 BFGS: 1834 12:56:03 -3469.927075 4.0323 BFGS: 1835 12:56:04 -3469.970631 3.9923 BFGS: 1836 12:56:05 -3470.027038 3.9148 BFGS: 1837 12:56:06 -3470.102244 3.7664 BFGS: 1838 12:56:07 -3470.211045 3.3677 BFGS: 1839 12:56:07 -3470.277668 2.8591 BFGS: 1840 12:56:09 -3470.308312 2.6081 BFGS: 1841 12:56:10 -3470.332928 2.4242 BFGS: 1842 12:56:11 -3470.354415 2.4674 BFGS: 1843 12:56:12 -3470.373097 2.5172 BFGS: 1844 12:56:13 -3470.388124 2.5611 BFGS: 1845 12:56:14 -3470.398006 2.6001 BFGS: 1846 12:56:15 -3470.400168 2.6069 BFGS: 1847 12:56:16 -3470.400684 2.5879 BFGS: 1848 12:56:18 -3470.402305 2.5124 BFGS: 1849 12:56:19 -3470.403252 2.4558 BFGS: 1850 12:56:20 -3470.404647 2.4140 BFGS: 1851 12:56:22 -3470.407622 2.3650 BFGS: 1852 12:56:24 -3470.412970 2.3168 BFGS: 1853 12:56:25 -3470.422337 2.2593 BFGS: 1854 12:56:26 -3470.437672 2.1779 BFGS: 1855 12:56:28 -3470.462302 2.0494 BFGS: 1856 12:56:29 -3470.501735 2.0511 BFGS: 1857 12:56:29 -3470.533955 2.0615 BFGS: 1858 12:56:31 -3470.557371 1.8311 BFGS: 1859 12:56:33 -3470.573876 1.5527 BFGS: 1860 12:56:34 -3470.580483 1.5479 BFGS: 1861 12:56:34 -3470.582957 1.5514 BFGS: 1862 12:56:35 -3470.584122 1.5440 BFGS: 1863 12:56:36 -3470.584516 1.5119 BFGS: 1864 12:56:38 -3470.584715 1.5206 BFGS: 1865 12:56:39 -3470.584917 1.5200 BFGS: 1866 12:56:39 -3470.585252 1.5123 BFGS: 1867 12:56:40 -3470.585899 1.4895 BFGS: 1868 12:56:42 -3470.587092 1.4498 BFGS: 1869 12:56:42 -3470.589203 1.4578 BFGS: 1870 12:56:44 -3470.593062 1.5012 BFGS: 1871 12:56:46 -3470.599810 1.5385 BFGS: 1872 12:56:48 -3470.611269 1.5905 BFGS: 1873 12:56:49 -3470.627055 1.5179 BFGS: 1874 12:56:50 -3470.644115 1.3605 BFGS: 1875 12:56:53 -3470.656899 1.1831 BFGS: 1876 12:56:55 -3470.664508 0.9054 BFGS: 1877 12:56:58 -3470.668417 0.9561 BFGS: 1878 12:57:01 -3470.670053 0.9832 BFGS: 1879 12:57:03 -3470.670565 1.0058 BFGS: 1880 12:57:04 -3470.670734 1.0195 BFGS: 1881 12:57:06 -3470.670834 1.0305 BFGS: 1882 12:57:09 -3470.670919 1.0371 BFGS: 1883 12:57:10 -3470.670990 1.0375 BFGS: 1884 12:57:11 -3470.671077 1.0333 BFGS: 1885 12:57:12 -3470.671228 1.0240 BFGS: 1886 12:57:14 -3470.671539 1.0092 BFGS: 1887 12:57:15 -3470.672216 0.9856 BFGS: 1888 12:57:17 -3470.673722 0.9525 BFGS: 1889 12:57:18 -3470.676978 0.9051 BFGS: 1890 12:57:20 -3470.683548 0.8831 BFGS: 1891 12:57:22 -3470.694299 0.8608 BFGS: 1892 12:57:24 -3470.706379 0.8712 BFGS: 1893 12:57:26 -3470.713819 0.8247 BFGS: 1894 12:57:27 -3470.716198 0.7660 BFGS: 1895 12:57:28 -3470.716845 0.7650 BFGS: 1896 12:57:30 -3470.717123 0.7649 BFGS: 1897 12:57:31 -3470.717250 0.7812 BFGS: 1898 12:57:32 -3470.717301 0.7820 BFGS: 1899 12:57:33 -3470.717335 0.7857 BFGS: 1900 12:57:34 -3470.717377 0.7842 BFGS: 1901 12:57:35 -3470.717452 0.7831 BFGS: 1902 12:57:37 -3470.717604 0.7784 BFGS: 1903 12:57:38 -3470.717941 0.7708 BFGS: 1904 12:57:40 -3470.718662 0.7535 BFGS: 1905 12:57:40 -3470.720139 0.7182 BFGS: 1906 12:57:43 -3470.722518 0.6704 BFGS: 1907 12:57:43 -3470.725653 0.6826 BFGS: 1908 12:57:44 -3470.727917 0.6773 BFGS: 1909 12:57:45 -3470.728904 0.6431 BFGS: 1910 12:57:46 -3470.729187 0.6158 BFGS: 1911 12:57:47 -3470.729276 0.5979 BFGS: 1912 12:57:49 -3470.729314 0.5905 BFGS: 1913 12:57:50 -3470.729339 0.5863 BFGS: 1914 12:57:51 -3470.729366 0.5847 BFGS: 1915 12:57:52 -3470.729419 0.5814 BFGS: 1916 12:57:54 -3470.729519 0.5785 BFGS: 1917 12:57:55 -3470.729741 0.5724 BFGS: 1918 12:57:56 -3470.730232 0.5632 BFGS: 1919 12:57:57 -3470.731321 0.5433 BFGS: 1920 12:57:58 -3470.733522 0.5037 BFGS: 1921 12:57:59 -3470.736989 0.4474 BFGS: 1922 12:58:01 -3470.740552 0.3626 BFGS: 1923 12:58:02 -3470.742323 0.3977 BFGS: 1924 12:58:03 -3470.742766 0.4083 BFGS: 1925 12:58:04 -3470.742876 0.4012 BFGS: 1926 12:58:05 -3470.742932 0.3993 BFGS: 1927 12:58:07 -3470.742958 0.4026 BFGS: 1928 12:58:08 -3470.742966 0.4056 BFGS: 1929 12:58:10 -3470.742970 0.4069 BFGS: 1930 12:58:11 -3470.742975 0.4070 BFGS: 1931 12:58:12 -3470.742983 0.4059 BFGS: 1932 12:58:13 -3470.743000 0.4032 BFGS: 1933 12:58:15 -3470.743039 0.3982 BFGS: 1934 12:58:16 -3470.743132 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0.1933 BFGS: 1960 12:58:53 -3470.753739 0.1920 BFGS: 1961 12:58:55 -3470.753741 0.1909 BFGS: 1962 12:58:56 -3470.753743 0.1897 BFGS: 1963 12:58:58 -3470.753748 0.1884 BFGS: 1964 12:59:00 -3470.753761 0.1869 BFGS: 1965 12:59:01 -3470.753791 0.1850 BFGS: 1966 12:59:02 -3470.753862 0.1820 BFGS: 1967 12:59:03 -3470.754025 0.1748 BFGS: 1968 12:59:03 -3470.754351 0.1587 BFGS: 1969 12:59:04 -3470.754871 0.1471 BFGS: 1970 12:59:06 -3470.755362 0.1029 BFGS: 1971 12:59:08 -3470.755578 0.0614 BFGS: 1972 12:59:09 -3470.755626 0.0516 BFGS: 1973 12:59:10 -3470.755632 0.0485 BFGS: 1974 12:59:11 -3470.755634 0.0461 BFGS: 1975 12:59:12 -3470.755634 0.0466 BFGS: 1976 12:59:13 -3470.755635 0.0473 BFGS: 1977 12:59:15 -3470.755635 0.0481 BFGS: 1978 12:59:16 -3470.755635 0.0485 BFGS: 1979 12:59:17 -3470.755635 0.0490 BFGS: 1980 12:59:18 -3470.755635 0.0493 BFGS: 1981 12:59:19 -3470.755635 0.0497 BFGS: 1982 12:59:21 -3470.755636 0.0500 BFGS: 1983 12:59:23 -3470.755637 0.0502 BFGS: 1984 12:59:24 -3470.755639 0.0499 BFGS: 1985 12:59:26 -3470.755643 0.0483 BFGS: 1986 12:59:27 -3470.755653 0.0440 BFGS: 1987 12:59:27 -3470.755672 0.0378 BFGS: 1988 12:59:28 -3470.755695 0.0405 BFGS: 1989 12:59:29 -3470.755711 0.0424 BFGS: 1990 12:59:30 -3470.755715 0.0423 BFGS: 1991 12:59:32 -3470.755716 0.0417 BFGS: 1992 12:59:34 -3470.755716 0.0413 BFGS: 1993 12:59:35 -3470.755716 0.0411 BFGS: 1994 12:59:35 -3470.755716 0.0409 BFGS: 1995 12:59:36 -3470.755716 0.0407 BFGS: 1996 12:59:38 -3470.755716 0.0402 BFGS: 1997 12:59:39 -3470.755717 0.0392 BFGS: 1998 12:59:41 -3470.755719 0.0373 BFGS: 1999 12:59:43 -3470.755724 0.0346 BFGS: 2000 12:59:44 -3470.755735 0.0358 BFGS: 2001 12:59:45 -3470.755759 0.0386 BFGS: 2002 12:59:47 -3470.755797 0.0412 BFGS: 2003 12:59:49 -3470.755835 0.0295 BFGS: 2004 12:59:51 -3470.755852 0.0111 BFGS: 2005 12:59:53 -3470.755855 0.0040 BFGS: 2006 12:59:53 -3470.755855 0.0017 BFGS: 2007 12:59:54 -3470.755855 0.0006 BFGS: 2008 12:59:55 -3470.755855 0.0001 BFGS: 2009 12:59:57 -3470.755855 0.0000 BFGS: 2010 12:59:58 -3470.755855 0.0000 BFGS: 2011 12:59:58 -3470.755855 0.0000 BFGS: 2012 13:00:00 -3470.755855 0.0000 BFGS: 2013 13:00:03 -3470.755855 0.0000 BFGS: 2014 13:00:04 -3470.755855 0.0000 BFGS: 2015 13:00:05 -3470.755855 0.0000 BFGS: 2016 13:00:05 -3470.755855 0.0000 BFGS: 2017 13:00:07 -3470.755855 0.0000 BFGS: 2018 13:00:08 -3470.755855 0.0000 BFGS: 2019 13:00:09 -3470.755855 0.0000 BFGS: 2020 13:00:11 -3470.755855 0.0000 Minimization converged after 2020 steps. Maximum force component: 1.0209294904264808e-08 eV/Angstrom Maximum stress component: 3.48185768592485e-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 = [[0.16278261 0.62234781 0.05695009] [0.83721739 0.37765219 0.94304991] [0.59800122 0.6223018 0.21605372] [0.40199878 0.3776982 0.78394628] [0.07507247 0.32942967 0.2080977 ] [0.92492753 0.67057033 0.7919023 ] [0.38742461 0.80975033 0.50245144] [0.61257539 0.19024967 0.49754856] [0.37372174 0.64604095 0.14642847] [0.62627826 0.35395905 0.85357153] [0.39237103 0.37984669 0.27418484] [0.60762897 0.62015331 0.72581516] [0.5325257 0.18507936 0.31551825] [0.4674743 0.81492064 0.68448175] [0.29893695 0.53642928 0.95103001] [0.70106305 0.46357072 0.04896999] [0.59344305 0.88199123 0.39866959] [0.40655695 0.11800877 0.60133041] [0.49087025 0.75673807 0.03956223] [0.50912975 0.24326193 0.96043777] [0.84658471 0.60402837 0.42654279] [0.15341529 0.39597163 0.57345721] [0.47802632 0.83384353 0.19573954] [0.52197368 0.16615647 0.80426046] [0.39077663 0.67280545 0.31542387] [0.60922337 0.32719455 0.68457613] [0.99220456 0.05324315 0.66616621] [0.00779544 0.94675685 0.33383379] [0.39016964 0.3024664 0.42101301] [0.60983036 0.6975336 0.57898699] [0.07299335 0.73126055 0.32774905] [0.92700665 0.26873945 0.67225095] [0.3713775 0.60766734 0.46605376] [0.6286225 0.39233266 0.53394624] [0.14128538 0.40848653 0.11234335] [0.85871462 0.59151347 0.88765665] [0.41122696 0.88090864 0.36971976] [0.58877304 0.11909136 0.63028024] [0.59910195 0.95156479 0.24424824] [0.40089805 0.04843521 0.75575176] [0.45027243 0.43355383 0.1619125 ] [0.54972757 0.56644617 0.8380875 ] [0.64739007 0.15995032 0.19481764] [0.35260993 0.84004968 0.80518236] [0.81340563 0.46956996 0.49502482] [0.18659437 0.53043004 0.50497518] [0.19123637 0.17943068 0.36327105] [0.80876363 0.82056932 0.63672895] [0.94997698 0.16363331 0.34986345] [0.05002302 0.83636669 0.65013655] [0.88725327 0.11536304 0.98832335] [0.11274673 0.88463696 0.01167665] [0.94467495 0.40364836 0.31190087] [0.05532505 0.59635164 0.68809913] [0.18263379 0.92502275 0.36519053] [0.81736621 0.07497725 0.63480947] [0.66954708 0.99536643 0.86058551] [0.33045292 0.00463357 0.13941449] [0.08094744 0.13576095 0.96325601] [0.91905256 0.86423905 0.03674399] [0.8169861 0.6790555 0.2470701 ] [0.1830139 0.3209445 0.7529299 ] [0.34837951 0.17377944 0.04383039] [0.65162049 0.82622056 0.95616961] [0.86269193 0.95924062 0.35430274] [0.13730807 0.04075938 0.64569726] [0.31237068 0.69801528 0.92827954] [0.68762932 0.30198472 0.07172046]] cellpar = Cell([[5.879192813712399, 0.8150985890778879, -0.6816841470140559], [1.6589868617368184, 4.835879944875504, -0.8357258584039274], [-2.637166067774819, -1.475694839518849, 3.56011663208819]]) forces = [[ 2.40719383e-09 6.91561083e-09 -1.58316732e-09] [-2.40719383e-09 -6.91561083e-09 1.58316732e-09] [ 1.11930888e-09 6.45208998e-10 -5.08150341e-09] [-1.11930888e-09 -6.45208998e-10 5.08150341e-09] [-3.74155907e-10 1.77773044e-09 2.74082031e-09] [ 3.74155907e-10 -1.77773044e-09 -2.74082031e-09] [ 4.82064741e-10 4.30797233e-10 -8.38411069e-10] [-4.82064741e-10 -4.30797233e-10 8.38411069e-10] [-2.01511535e-09 -3.60223984e-09 -1.74001854e-10] [ 2.01511535e-09 3.60223984e-09 1.74001854e-10] [ 2.12392996e-10 1.58078488e-09 -2.08743802e-10] [-2.12392996e-10 -1.58078488e-09 2.08743802e-10] [-1.88044618e-10 -8.15896229e-10 -3.92416028e-09] [ 1.88044618e-10 8.15896229e-10 3.92416028e-09] [ 2.36098817e-09 -2.81143747e-09 -1.78433669e-09] [-2.36098817e-09 2.81143747e-09 1.78433669e-09] [-1.89549153e-09 -1.54142058e-09 2.57813087e-10] [ 1.89549153e-09 1.54142058e-09 -2.57813087e-10] [ 3.45789822e-10 -2.60167147e-09 -2.14693015e-09] [-3.45789822e-10 2.60167147e-09 2.14693015e-09] [ 8.86588184e-10 -2.59771595e-09 9.10515711e-10] [-8.86588184e-10 2.59771595e-09 -9.10515711e-10] [-4.88771593e-09 3.81948714e-09 2.17157005e-09] [ 4.88771593e-09 -3.81948714e-09 -2.17157005e-09] [ 1.03128155e-09 3.28607598e-09 4.28039340e-10] [-1.03128155e-09 -3.28607598e-09 -4.28039340e-10] [-2.97800131e-09 -2.17233491e-09 -2.29365059e-09] [ 2.97800131e-09 2.17233491e-09 2.29365059e-09] [ 4.66400085e-09 -5.74262700e-09 -1.31844510e-09] [-4.66400085e-09 5.74262700e-09 1.31844510e-09] [ 2.70377246e-10 -4.33746014e-11 -2.86093043e-09] [-2.70377246e-10 4.33746014e-11 2.86093043e-09] [-2.48811501e-09 2.16778736e-09 4.93961314e-09] [ 2.48811501e-09 -2.16778736e-09 -4.93961314e-09] [ 5.60703215e-10 3.83995405e-09 1.71492484e-09] [-5.60703215e-10 -3.83995405e-09 -1.71492484e-09] [ 7.50687799e-10 -1.18412534e-09 8.46086833e-10] [-7.50687799e-10 1.18412534e-09 -8.46086833e-10] [ 3.18165869e-09 5.60920201e-09 1.02092949e-08] [-3.18165869e-09 -5.60920201e-09 -1.02092949e-08] [ 2.57950614e-09 -2.52997002e-09 -1.20193092e-09] [-2.57950614e-09 2.52997002e-09 1.20193092e-09] [-5.02425238e-09 5.29340610e-09 2.35402368e-09] [ 5.02425238e-09 -5.29340610e-09 -2.35402368e-09] [ 3.59835350e-09 5.14716446e-09 -7.15603659e-10] [-3.59835350e-09 -5.14716446e-09 7.15603659e-10] [ 2.84713704e-09 2.38574932e-09 -4.54372865e-09] [-2.84713704e-09 -2.38574932e-09 4.54372865e-09] [ 7.26242392e-09 2.96946186e-09 -2.48458736e-09] [-7.26242392e-09 -2.96946186e-09 2.48458736e-09] [-5.27315871e-10 3.63788855e-09 5.11076228e-09] [ 5.27315871e-10 -3.63788855e-09 -5.11076228e-09] [ 3.66493921e-10 -3.84057881e-09 1.64235119e-09] [-3.66493921e-10 3.84057881e-09 -1.64235119e-09] [-4.46312510e-09 -2.07050158e-09 2.28345060e-09] [ 4.46312510e-09 2.07050158e-09 -2.28345060e-09] [ 6.63965225e-10 4.15424946e-10 -2.97819851e-09] [-6.63965225e-10 -4.15424946e-10 2.97819851e-09] [-9.47696456e-09 -7.84082021e-09 1.03656952e-09] [ 9.47696456e-09 7.84082021e-09 -1.03656952e-09] [ 1.95860364e-09 2.39659048e-09 9.87948077e-10] [-1.95860364e-09 -2.39659048e-09 -9.87948077e-10] [-2.28998036e-09 -2.63259407e-09 9.95191943e-09] [ 2.28998036e-09 2.63259407e-09 -9.95191943e-09] [ 3.54275589e-11 -3.75926569e-09 1.53832936e-09] [-3.54275589e-11 3.75926569e-09 -1.53832936e-09] [-1.21490039e-09 6.09654935e-09 -6.23259758e-10] [ 1.21490039e-09 -6.09654935e-09 6.23259758e-10]] stress = [ 2.27893221e-10 -3.48185769e-10 -3.55283079e-11 1.43592334e-10 3.01585548e-10 1.44855462e-10] energy per atom = -51.040527285556294 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0