element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B7C7D6_aP44_2_2i_7i_7i_6i 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2458', '1.5184147', '2.1996836', '84.0265', '83.2911', '76.651', '0.32682501', '0.21495054', '0.73895885', '0.31235387', '0.7254045', '0.72418624', '0.63594843', '0.58758582', '0.63070461', '0.64710674', '0.5820948', '0.78384372', '0.033486353', '0.8550161', '0.84377096', '0.99196618', '0.86885231', '0.64350784', '0.25001744', '0.75620793', '0.55134074', '0.25700892', '0.64749614', '0.98764036', '0.40701677', '0.81198777', '0.96251524', '0.17867919', '0.25443892', '0.84740743', '0.36600677', '0.71067946', '0.92585423', '0.16878936', '0.78164991', '0.63377007', '0.54836405', '0.61835841', '0.71134998', '0.56971221', '0.095522813', '0.73354784', '0.21674787', '0.77608159', '0.83156052', '0.2219342', '0.29641919', '0.63326621', '0.017919815', '0.39800555', '0.85130883', '0.21421155', '0.14714546', '0.9340849', '0.69047992', '0.055268947', '0.82363912', '0.3780188', '0.3359556', '0.55005816', '0.65671294', '0.031712886', '0.63752079', '0.97940723', '0.32506536', '0.62941476'] 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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.32682501 0.21495054 0.73895885] [0.31235387 0.7254045 0.72418624] [0.63594843 0.58758582 0.63070461] [0.64710674 0.5820948 0.78384372] [0.03348635 0.8550161 0.84377096] [0.99196618 0.86885231 0.64350784] [0.25001744 0.75620793 0.55134074] [0.25700892 0.64749614 0.98764036] [0.40701677 0.81198777 0.96251524] [0.17867919 0.25443892 0.84740743] [0.36600677 0.71067946 0.92585423] [0.16878936 0.78164991 0.63377007] [0.54836405 0.61835841 0.71134998] [0.56971221 0.09552281 0.73354784] [0.21674787 0.77608159 0.83156052] [0.2219342 0.29641919 0.63326621] [0.01791981 0.39800555 0.85130883] [0.21421155 0.14714546 0.9340849 ] [0.69047992 0.05526895 0.82363912] [0.3780188 0.3359556 0.55005816] [0.65671294 0.03171289 0.63752079] [0.97940723 0.32506536 0.62941476]] spacegroup = 2 cell = [[5.2458, 0, 0], [1.8390438096326, 7.7500917385701, 0], [1.3480554632234, 0.91431813292489, 11.423554509428]] ========================================= Step Time Energy fmax BFGS: 0 14:43:04 -259.187706 95.3864 BFGS: 1 14:43:05 -303.938167 33.6478 BFGS: 2 14:43:05 -316.486886 33.7815 BFGS: 3 14:43:05 -317.873779 48.5721 BFGS: 4 14:43:05 -320.219799 29.0580 BFGS: 5 14:43:05 -322.030861 36.8188 BFGS: 6 14:43:05 -323.628689 29.8583 BFGS: 7 14:43:06 -321.001061 65.9330 BFGS: 8 14:43:06 -322.087847 24.9095 BFGS: 9 14:43:06 -324.298632 16.1167 BFGS: 10 14:43:07 -327.113611 11.8154 BFGS: 11 14:43:07 -325.964660 27.5779 BFGS: 12 14:43:07 -325.098339 29.4946 BFGS: 13 14:43:07 -327.521806 16.1166 BFGS: 14 14:43:08 -328.299013 19.2403 BFGS: 15 14:43:08 -328.179961 20.1805 BFGS: 16 14:43:09 -330.014785 25.8370 BFGS: 17 14:43:10 -331.889814 13.2684 BFGS: 18 14:43:10 -333.239324 17.7962 BFGS: 19 14:43:11 -335.746469 16.0720 BFGS: 20 14:43:12 -338.267215 18.3033 BFGS: 21 14:43:13 -340.698245 23.8578 BFGS: 22 14:43:13 -343.673680 28.1672 BFGS: 23 14:43:14 -350.683071 26.2989 BFGS: 24 14:43:15 -357.574268 28.6403 BFGS: 25 14:43:15 -364.125900 32.1045 BFGS: 26 14:43:16 -369.275253 49.2276 BFGS: 27 14:43:16 -373.014546 43.5974 BFGS: 28 14:43:17 -377.060010 64.8223 BFGS: 29 14:43:17 -380.693095 75.2927 BFGS: 30 14:43:18 -384.185174 69.5905 BFGS: 31 14:43:18 -387.757594 64.9627 BFGS: 32 14:43:19 -391.187535 61.3902 BFGS: 33 14:43:19 -394.242802 81.2652 BFGS: 34 14:43:20 -402.659101 68.2209 BFGS: 35 14:43:21 -410.827418 63.7450 BFGS: 36 14:43:22 -418.773893 55.2157 BFGS: 37 14:43:22 -426.346100 47.7116 BFGS: 38 14:43:23 -432.798205 39.9290 BFGS: 39 14:43:23 -437.978537 37.3849 BFGS: 40 14:43:23 -442.857020 33.6024 BFGS: 41 14:43:24 -447.567813 28.4428 BFGS: 42 14:43:25 -452.562131 21.6755 BFGS: 43 14:43:25 -457.139184 19.7151 BFGS: 44 14:43:26 -461.596527 16.9739 BFGS: 45 14:43:27 -465.953720 21.7571 BFGS: 46 14:43:28 -470.446477 25.8094 BFGS: 47 14:43:28 -473.764338 31.6469 BFGS: 48 14:43:29 -476.749637 34.7925 BFGS: 49 14:43:30 -479.702878 37.2417 BFGS: 50 14:43:30 -483.327552 39.2886 BFGS: 51 14:43:31 -487.055958 40.3137 BFGS: 52 14:43:32 -490.719182 41.9227 BFGS: 53 14:43:32 -494.215882 40.8151 BFGS: 54 14:43:33 -497.911185 41.3313 BFGS: 55 14:43:33 -501.853738 39.1417 BFGS: 56 14:43:34 -505.927928 37.5199 BFGS: 57 14:43:35 -510.361737 38.3385 BFGS: 58 14:43:35 -514.927718 38.0518 BFGS: 59 14:43:36 -519.685256 38.3528 BFGS: 60 14:43:36 -524.488132 38.1916 BFGS: 61 14:43:37 -528.703150 38.2249 BFGS: 62 14:43:37 -535.940426 35.2309 BFGS: 63 14:43:38 -542.077196 34.1027 BFGS: 64 14:43:38 -547.977878 33.0766 BFGS: 65 14:43:39 -553.257932 33.6941 BFGS: 66 14:43:40 -557.845607 34.0590 BFGS: 67 14:43:40 -562.009374 34.1839 BFGS: 68 14:43:41 -566.202466 34.6242 BFGS: 69 14:43:41 -570.406271 35.2494 BFGS: 70 14:43:42 -574.591014 36.1188 BFGS: 71 14:43:42 -578.711477 37.1429 BFGS: 72 14:43:43 -582.772610 38.4498 BFGS: 73 14:43:43 -586.768915 39.7134 BFGS: 74 14:43:44 -590.766574 41.3263 BFGS: 75 14:43:44 -594.772937 42.7424 BFGS: 76 14:43:45 -598.776533 44.4090 BFGS: 77 14:43:45 -602.803275 46.0268 BFGS: 78 14:43:46 -606.790011 48.0547 BFGS: 79 14:43:47 -610.806154 49.1578 BFGS: 80 14:43:47 -614.710793 51.7992 BFGS: 81 14:43:48 -618.667149 54.7193 BFGS: 82 14:43:49 -622.664697 58.6738 BFGS: 83 14:43:50 -626.728843 62.5036 BFGS: 84 14:43:50 -630.533621 71.1866 BFGS: 85 14:43:51 -634.090365 72.0063 BFGS: 86 14:43:51 -637.185481 75.9542 BFGS: 87 14:43:51 -640.317619 75.3871 BFGS: 88 14:43:52 -643.542620 76.2544 BFGS: 89 14:43:52 -646.767952 76.8143 BFGS: 90 14:43:53 -650.017506 77.4423 BFGS: 91 14:43:53 -653.228406 78.1074 BFGS: 92 14:43:54 -656.428773 78.6386 BFGS: 93 14:43:54 -659.565373 79.2676 BFGS: 94 14:43:55 -662.685416 80.9187 BFGS: 95 14:43:56 -665.640129 80.5778 BFGS: 96 14:43:56 -668.663619 81.9807 BFGS: 97 14:43:57 -671.610555 82.4066 BFGS: 98 14:43:57 -674.638125 83.6421 BFGS: 99 14:43:58 -677.717928 84.9598 BFGS: 100 14:43:58 -680.789417 86.6316 BFGS: 101 14:43:58 -683.859774 88.4252 BFGS: 102 14:43:59 -686.847871 92.8171 BFGS: 103 14:44:00 -689.898790 95.8397 BFGS: 104 14:44:00 -692.946100 100.3429 BFGS: 105 14:44:01 -695.928383 105.6298 BFGS: 106 14:44:01 -698.415253 111.9834 BFGS: 107 14:44:01 -703.711084 115.2682 BFGS: 108 14:44:02 -708.075996 111.3333 BFGS: 109 14:44:02 -715.348131 119.0906 BFGS: 110 14:44:03 -721.864016 133.5706 BFGS: 111 14:44:04 -731.024465 115.2997 BFGS: 112 14:44:04 -740.322209 101.4085 BFGS: 113 14:44:05 -749.631758 86.5174 BFGS: 114 14:44:06 -759.053735 72.9572 BFGS: 115 14:44:07 -768.356057 74.4109 BFGS: 116 14:44:08 -776.970561 79.6614 BFGS: 117 14:44:08 -782.753360 82.5802 BFGS: 118 14:44:09 -788.782277 84.4774 BFGS: 119 14:44:09 -794.461684 82.4811 BFGS: 120 14:44:11 -800.074086 80.3269 BFGS: 121 14:44:11 -805.093783 73.4449 BFGS: 122 14:44:12 -810.255089 69.1894 BFGS: 123 14:44:13 -814.958614 65.0182 BFGS: 124 14:44:13 -819.738841 61.6683 BFGS: 125 14:44:14 -824.617184 58.2552 BFGS: 126 14:44:15 -829.378021 57.5482 BFGS: 127 14:44:15 -833.517407 60.8305 BFGS: 128 14:44:16 -837.926811 64.8953 BFGS: 129 14:44:17 -842.073879 66.1083 BFGS: 130 14:44:18 -846.125856 66.8826 BFGS: 131 14:44:19 -850.140178 67.2477 BFGS: 132 14:44:19 -854.037087 67.2534 BFGS: 133 14:44:20 -857.926604 66.9463 BFGS: 134 14:44:20 -861.720771 66.2250 BFGS: 135 14:44:21 -865.401369 64.7962 BFGS: 136 14:44:21 -869.162471 64.0053 BFGS: 137 14:44:22 -872.695031 60.8912 BFGS: 138 14:44:22 -876.294459 59.8205 BFGS: 139 14:44:23 -879.868333 56.7892 BFGS: 140 14:44:25 -883.367425 55.1477 BFGS: 141 14:44:25 -886.926422 52.4708 BFGS: 142 14:44:26 -890.454646 49.9720 BFGS: 143 14:44:26 -893.997191 47.5366 BFGS: 144 14:44:26 -897.546259 45.8154 BFGS: 145 14:44:27 -901.104328 45.2648 BFGS: 146 14:44:27 -904.659202 45.2522 BFGS: 147 14:44:28 -908.186607 44.7694 BFGS: 148 14:44:29 -911.642871 45.3682 BFGS: 149 14:44:29 -914.971093 45.0848 BFGS: 150 14:44:30 -918.192109 45.8521 BFGS: 151 14:44:31 -921.335315 45.7420 BFGS: 152 14:44:32 -924.451048 47.0098 BFGS: 153 14:44:32 -927.583435 46.9696 BFGS: 154 14:44:33 -930.690231 48.3750 BFGS: 155 14:44:34 -933.829472 48.8089 BFGS: 156 14:44:36 -936.943076 52.8794 BFGS: 157 14:44:37 -940.084063 56.1158 BFGS: 158 14:44:37 -943.194697 60.2927 BFGS: 159 14:44:38 -946.328274 63.3841 BFGS: 160 14:44:38 -949.448206 67.0385 BFGS: 161 14:44:39 -952.558404 70.2457 BFGS: 162 14:44:39 -955.692538 72.5093 BFGS: 163 14:44:40 -958.717797 76.4043 BFGS: 164 14:44:41 -961.793986 77.3420 BFGS: 165 14:44:41 -964.731463 80.2175 BFGS: 166 14:44:42 -967.673149 81.4750 BFGS: 167 14:44:43 -970.517825 82.9782 BFGS: 168 14:44:44 -973.335520 84.4152 BFGS: 169 14:44:44 -976.118444 85.2599 BFGS: 170 14:44:45 -978.808937 86.1566 BFGS: 171 14:44:46 -981.528706 87.1222 BFGS: 172 14:44:46 -984.138244 87.1566 BFGS: 173 14:44:47 -986.726073 87.6943 BFGS: 174 14:44:48 -989.327532 87.7178 BFGS: 175 14:44:48 -991.806913 87.4647 BFGS: 176 14:44:49 -994.380894 86.5524 BFGS: 177 14:44:49 -996.840020 87.2717 BFGS: 178 14:44:50 -999.383221 84.2071 BFGS: 179 14:44:50 -1001.875816 84.7801 BFGS: 180 14:44:51 -1004.400854 82.3265 BFGS: 181 14:44:51 -1006.922901 81.5362 BFGS: 182 14:44:52 -1009.470062 79.1475 BFGS: 183 14:44:53 -1011.990812 77.5283 BFGS: 184 14:44:53 -1014.546628 74.8159 BFGS: 185 14:44:54 -1017.058076 72.6048 BFGS: 186 14:44:54 -1019.619223 69.4925 BFGS: 187 14:44:55 -1022.143398 66.8720 BFGS: 188 14:44:55 -1024.705772 63.6335 BFGS: 189 14:44:56 -1027.272302 60.7086 BFGS: 190 14:44:56 -1029.844196 57.5246 BFGS: 191 14:44:57 -1032.435736 54.5379 BFGS: 192 14:44:58 -1035.021635 51.4360 BFGS: 193 14:44:59 -1037.627421 48.4612 BFGS: 194 14:45:00 -1040.228032 45.4830 BFGS: 195 14:45:01 -1042.844745 42.6057 BFGS: 196 14:45:02 -1045.454372 39.7830 BFGS: 197 14:45:03 -1048.078354 37.0878 BFGS: 198 14:45:03 -1050.691150 35.5955 BFGS: 199 14:45:03 -1053.328157 35.1179 BFGS: 200 14:45:04 -1055.951468 34.5530 BFGS: 201 14:45:05 -1058.598402 34.0502 BFGS: 202 14:45:06 -1061.241030 33.4574 BFGS: 203 14:45:06 -1063.899393 32.9120 BFGS: 204 14:45:07 -1066.565371 32.3262 BFGS: 205 14:45:08 -1069.239714 31.7592 BFGS: 206 14:45:09 -1071.927582 31.3171 BFGS: 207 14:45:11 -1074.629460 32.2962 BFGS: 208 14:45:11 -1077.357631 33.1229 BFGS: 209 14:45:12 -1080.110230 33.9428 BFGS: 210 14:45:13 -1082.878044 34.4206 BFGS: 211 14:45:14 -1085.584286 35.1185 BFGS: 212 14:45:14 -1088.247482 35.1074 BFGS: 213 14:45:14 -1090.841211 35.5998 BFGS: 214 14:45:14 -1093.407280 35.3628 BFGS: 215 14:45:15 -1095.915563 35.3484 BFGS: 216 14:45:15 -1098.416531 34.9912 BFGS: 217 14:45:16 -1100.876786 34.5604 BFGS: 218 14:45:16 -1103.345717 33.9876 BFGS: 219 14:45:17 -1105.808866 33.2867 BFGS: 220 14:45:18 -1108.280889 34.0350 BFGS: 221 14:45:20 -1110.760369 35.1864 BFGS: 222 14:45:21 -1113.241023 36.7855 BFGS: 223 14:45:21 -1115.712621 38.4726 BFGS: 224 14:45:23 -1118.153943 40.2589 BFGS: 225 14:45:23 -1120.526099 41.5189 BFGS: 226 14:45:24 -1122.777991 43.2890 BFGS: 227 14:45:24 -1124.840988 43.5103 BFGS: 228 14:45:25 -1126.708042 44.4839 BFGS: 229 14:45:26 -1128.380756 44.0000 BFGS: 230 14:45:27 -1129.918850 44.0017 BFGS: 231 14:45:28 -1131.339328 43.5628 BFGS: 232 14:45:30 -1132.702195 43.3026 BFGS: 233 14:45:31 -1133.997768 43.1430 BFGS: 234 14:45:32 -1135.260754 42.8432 BFGS: 235 14:45:33 -1136.488577 42.7581 BFGS: 236 14:45:33 -1137.695760 42.6858 BFGS: 237 14:45:33 -1138.886317 42.7866 BFGS: 238 14:45:34 -1140.068596 42.9412 BFGS: 239 14:45:35 -1141.246819 43.1176 BFGS: 240 14:45:36 -1142.425046 43.3080 BFGS: 241 14:45:36 -1143.609805 43.4779 BFGS: 242 14:45:36 -1144.802455 43.6284 BFGS: 243 14:45:37 -1146.007675 43.8399 BFGS: 244 14:45:37 -1147.206338 44.1792 BFGS: 245 14:45:38 -1148.443977 44.3749 BFGS: 246 14:45:39 -1149.710025 44.5997 BFGS: 247 14:45:39 -1150.975786 44.8645 BFGS: 248 14:45:40 -1152.243264 45.0703 BFGS: 249 14:45:42 -1153.506741 45.2878 BFGS: 250 14:45:43 -1154.764943 45.4381 BFGS: 251 14:45:43 -1156.011369 45.6107 BFGS: 252 14:45:45 -1157.240384 45.6698 BFGS: 253 14:45:45 -1158.446986 45.8325 BFGS: 254 14:45:46 -1159.625021 45.7162 BFGS: 255 14:45:47 -1160.774039 45.9264 BFGS: 256 14:45:48 -1161.887597 45.6182 BFGS: 257 14:45:49 -1162.973836 45.8291 BFGS: 258 14:45:49 -1164.029072 45.5034 BFGS: 259 14:45:50 -1165.062239 45.5978 BFGS: 260 14:45:51 -1166.074650 45.3274 BFGS: 261 14:45:52 -1167.071507 45.3457 BFGS: 262 14:45:52 -1168.056531 45.1304 BFGS: 263 14:45:53 -1169.029562 45.0894 BFGS: 264 14:45:54 -1169.996712 44.9305 BFGS: 265 14:45:55 -1170.956374 44.8455 BFGS: 266 14:45:55 -1171.912805 44.7126 BFGS: 267 14:45:56 -1172.863786 44.6137 BFGS: 268 14:45:57 -1173.813225 44.4802 BFGS: 269 14:45:58 -1174.758363 44.3674 BFGS: 270 14:45:58 -1175.702950 44.2266 BFGS: 271 14:45:59 -1176.644580 44.0998 BFGS: 272 14:45:59 -1177.586000 43.9405 BFGS: 273 14:46:00 -1178.524536 43.7961 BFGS: 274 14:46:01 -1179.463455 43.6211 BFGS: 275 14:46:02 -1180.399480 43.4561 BFGS: 276 14:46:02 -1181.335083 43.2593 BFGS: 277 14:46:03 -1182.267861 43.0669 BFGS: 278 14:46:03 -1183.200962 42.8569 BFGS: 279 14:46:04 -1184.131860 43.1068 BFGS: 280 14:46:05 -1185.062012 43.3209 BFGS: 281 14:46:05 -1185.990356 43.5418 BFGS: 282 14:46:06 -1186.918036 43.7640 BFGS: 283 14:46:07 -1187.845310 43.9547 BFGS: 284 14:46:08 -1188.770488 44.1641 BFGS: 285 14:46:08 -1189.696358 44.3197 BFGS: 286 14:46:09 -1190.619986 44.5162 BFGS: 287 14:46:09 -1191.545453 44.6257 BFGS: 288 14:46:10 -1192.467722 44.8000 BFGS: 289 14:46:11 -1193.393951 44.8474 BFGS: 290 14:46:12 -1194.315031 44.9795 BFGS: 291 14:46:12 -1195.242633 44.9705 BFGS: 292 14:46:12 -1196.162677 45.0385 BFGS: 293 14:46:13 -1197.091102 44.9805 BFGS: 294 14:46:14 -1198.012081 44.9440 BFGS: 295 14:46:15 -1198.940960 44.8477 BFGS: 296 14:46:16 -1199.863554 44.7033 BFGS: 297 14:46:17 -1200.790739 44.5674 BFGS: 298 14:46:19 -1201.714454 44.3271 BFGS: 299 14:46:19 -1202.639919 44.1423 BFGS: 300 14:46:20 -1203.563712 43.8287 BFGS: 301 14:46:21 -1204.485557 43.5945 BFGS: 302 14:46:22 -1205.406603 43.2445 BFGS: 303 14:46:23 -1206.323145 42.9581 BFGS: 304 14:46:24 -1207.239945 42.5914 BFGS: 305 14:46:24 -1208.150468 42.2548 BFGS: 306 14:46:25 -1209.060949 41.8946 BFGS: 307 14:46:26 -1209.964024 41.5242 BFGS: 308 14:46:26 -1210.866612 41.1761 BFGS: 309 14:46:27 -1211.762170 40.7904 BFGS: 310 14:46:28 -1212.654553 40.4584 BFGS: 311 14:46:29 -1213.541855 40.0745 BFGS: 312 14:46:30 -1214.424676 39.7494 BFGS: 313 14:46:30 -1215.304283 39.3758 BFGS: 314 14:46:31 -1216.178134 39.0575 BFGS: 315 14:46:31 -1217.049336 38.9168 BFGS: 316 14:46:32 -1217.914299 38.8428 BFGS: 317 14:46:33 -1218.777417 38.7020 BFGS: 318 14:46:34 -1219.634334 38.5921 BFGS: 319 14:46:34 -1220.489220 38.4363 BFGS: 320 14:46:35 -1221.338835 38.2956 BFGS: 321 14:46:36 -1222.186168 38.1275 BFGS: 322 14:46:37 -1223.029294 37.9629 BFGS: 323 14:46:37 -1223.870824 37.7830 BFGS: 324 14:46:39 -1224.708348 37.5963 BFGS: 325 14:46:40 -1225.544846 37.4017 BFGS: 326 14:46:40 -1226.378675 37.1976 BFGS: 327 14:46:41 -1227.211355 36.9880 BFGS: 328 14:46:41 -1228.041733 36.8507 BFGS: 329 14:46:42 -1228.870765 36.9653 BFGS: 330 14:46:43 -1229.698216 37.0826 BFGS: 331 14:46:44 -1230.524091 37.1891 BFGS: 332 14:46:45 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BFGS: 1664 15:14:52 -2214.493914 2.8067 BFGS: 1665 15:14:53 -2214.500306 2.7450 BFGS: 1666 15:14:55 -2214.506477 2.6839 BFGS: 1667 15:14:57 -2214.512523 2.6210 BFGS: 1668 15:14:58 -2214.518438 2.5609 BFGS: 1669 15:14:59 -2214.524225 2.4982 BFGS: 1670 15:15:00 -2214.529894 2.4367 BFGS: 1671 15:15:02 -2214.535425 2.3748 BFGS: 1672 15:15:03 -2214.540880 2.3115 BFGS: 1673 15:15:04 -2214.546131 2.2472 BFGS: 1674 15:15:05 -2214.551330 2.1822 BFGS: 1675 15:15:06 -2214.556256 2.1174 BFGS: 1676 15:15:08 -2214.561094 2.1295 BFGS: 1677 15:15:09 -2214.565574 2.1133 BFGS: 1678 15:15:11 -2214.570001 2.0696 BFGS: 1679 15:15:12 -2214.573866 2.0076 BFGS: 1680 15:15:14 -2214.577303 2.0642 BFGS: 1681 15:15:16 -2214.583820 2.1211 BFGS: 1682 15:15:17 -2214.587481 2.1314 BFGS: 1683 15:15:18 -2214.591910 2.1188 BFGS: 1684 15:15:19 -2214.597097 2.0859 BFGS: 1685 15:15:20 -2214.604405 2.0330 BFGS: 1686 15:15:21 -2214.613707 1.9396 BFGS: 1687 15:15:23 -2214.625878 1.7990 BFGS: 1688 15:15:24 -2214.636039 1.6592 BFGS: 1689 15:15:26 -2214.642204 1.5789 BFGS: 1690 15:15:28 -2214.647116 1.5113 BFGS: 1691 15:15:29 -2214.651282 1.4512 BFGS: 1692 15:15:29 -2214.654861 1.3902 BFGS: 1693 15:15:30 -2214.657916 1.3274 BFGS: 1694 15:15:31 -2214.660482 1.2593 BFGS: 1695 15:15:33 -2214.662597 1.1849 BFGS: 1696 15:15:34 -2214.664320 1.1013 BFGS: 1697 15:15:36 -2214.665781 1.0553 BFGS: 1698 15:15:37 -2214.667174 1.0152 BFGS: 1699 15:15:38 -2214.668814 0.9601 BFGS: 1700 15:15:39 -2214.671184 0.8786 BFGS: 1701 15:15:40 -2214.673054 0.8079 BFGS: 1702 15:15:41 -2214.674437 0.8098 BFGS: 1703 15:15:43 -2214.675751 0.8247 BFGS: 1704 15:15:45 -2214.677439 0.9382 BFGS: 1705 15:15:45 -2214.679063 0.9848 BFGS: 1706 15:15:47 -2214.679992 1.0573 BFGS: 1707 15:15:48 -2214.680643 1.0333 BFGS: 1708 15:15:50 -2214.681098 1.0435 BFGS: 1709 15:15:52 -2214.681910 1.0170 BFGS: 1710 15:15:54 -2214.682998 0.9864 BFGS: 1711 15:15:56 -2214.684352 0.9375 BFGS: 1712 15:15:56 -2214.686064 0.8600 BFGS: 1713 15:15:58 -2214.688529 0.7500 BFGS: 1714 15:16:00 -2214.692083 0.5753 BFGS: 1715 15:16:01 -2214.695998 0.5852 BFGS: 1716 15:16:03 -2214.698571 0.5562 BFGS: 1717 15:16:05 -2214.699734 0.4842 BFGS: 1718 15:16:07 -2214.700354 0.4659 BFGS: 1719 15:16:08 -2214.700798 0.4712 BFGS: 1720 15:16:09 -2214.701067 0.4654 BFGS: 1721 15:16:10 -2214.701191 0.4553 BFGS: 1722 15:16:10 -2214.701265 0.4471 BFGS: 1723 15:16:12 -2214.701338 0.4471 BFGS: 1724 15:16:14 -2214.701410 0.4523 BFGS: 1725 15:16:16 -2214.701490 0.4646 BFGS: 1726 15:16:17 -2214.701594 0.4727 BFGS: 1727 15:16:20 -2214.701744 0.4821 BFGS: 1728 15:16:22 -2214.701937 0.4709 BFGS: 1729 15:16:23 -2214.702145 0.4594 BFGS: 1730 15:16:25 -2214.702344 0.4145 BFGS: 1731 15:16:26 -2214.702537 0.3743 BFGS: 1732 15:16:27 -2214.702730 0.3041 BFGS: 1733 15:16:29 -2214.702907 0.2890 BFGS: 1734 15:16:31 -2214.703029 0.2938 BFGS: 1735 15:16:31 -2214.703127 0.2918 BFGS: 1736 15:16:32 -2214.703197 0.2749 BFGS: 1737 15:16:33 -2214.703259 0.2551 BFGS: 1738 15:16:34 -2214.703303 0.2320 BFGS: 1739 15:16:35 -2214.703351 0.2159 BFGS: 1740 15:16:37 -2214.703404 0.1994 BFGS: 1741 15:16:38 -2214.703485 0.1839 BFGS: 1742 15:16:39 -2214.703595 0.1821 BFGS: 1743 15:16:41 -2214.703743 0.2150 BFGS: 1744 15:16:42 -2214.703935 0.2422 BFGS: 1745 15:16:43 -2214.704176 0.2299 BFGS: 1746 15:16:44 -2214.704467 0.1835 BFGS: 1747 15:16:46 -2214.704716 0.1366 BFGS: 1748 15:16:47 -2214.704880 0.0968 BFGS: 1749 15:16:48 -2214.704964 0.0604 BFGS: 1750 15:16:50 -2214.705004 0.0397 BFGS: 1751 15:16:52 -2214.705022 0.0451 BFGS: 1752 15:16:54 -2214.705029 0.0475 BFGS: 1753 15:16:56 -2214.705033 0.0479 BFGS: 1754 15:16:58 -2214.705035 0.0474 BFGS: 1755 15:17:00 -2214.705036 0.0471 BFGS: 1756 15:17:01 -2214.705036 0.0466 BFGS: 1757 15:17:03 -2214.705037 0.0460 BFGS: 1758 15:17:04 -2214.705038 0.0450 BFGS: 1759 15:17:04 -2214.705040 0.0435 BFGS: 1760 15:17:04 -2214.705043 0.0412 BFGS: 1761 15:17:06 -2214.705048 0.0394 BFGS: 1762 15:17:08 -2214.705057 0.0456 BFGS: 1763 15:17:09 -2214.705073 0.0515 BFGS: 1764 15:17:11 -2214.705099 0.0554 BFGS: 1765 15:17:11 -2214.705129 0.0550 BFGS: 1766 15:17:13 -2214.705151 0.0425 BFGS: 1767 15:17:14 -2214.705162 0.0263 BFGS: 1768 15:17:15 -2214.705168 0.0134 BFGS: 1769 15:17:17 -2214.705171 0.0071 BFGS: 1770 15:17:17 -2214.705172 0.0057 BFGS: 1771 15:17:18 -2214.705172 0.0043 BFGS: 1772 15:17:18 -2214.705172 0.0035 BFGS: 1773 15:17:19 -2214.705172 0.0023 BFGS: 1774 15:17:20 -2214.705173 0.0012 BFGS: 1775 15:17:22 -2214.705173 0.0009 BFGS: 1776 15:17:23 -2214.705173 0.0005 BFGS: 1777 15:17:24 -2214.705173 0.0003 BFGS: 1778 15:17:26 -2214.705173 0.0001 BFGS: 1779 15:17:27 -2214.705173 0.0001 BFGS: 1780 15:17:29 -2214.705173 0.0000 BFGS: 1781 15:17:30 -2214.705173 0.0000 BFGS: 1782 15:17:31 -2214.705173 0.0000 BFGS: 1783 15:17:32 -2214.705173 0.0000 BFGS: 1784 15:17:34 -2214.705173 0.0000 BFGS: 1785 15:17:34 -2214.705173 0.0000 BFGS: 1786 15:17:35 -2214.705173 0.0000 BFGS: 1787 15:17:36 -2214.705173 0.0000 BFGS: 1788 15:17:38 -2214.705173 0.0000 BFGS: 1789 15:17:40 -2214.705173 0.0000 BFGS: 1790 15:17:42 -2214.705173 0.0000 BFGS: 1791 15:17:43 -2214.705173 0.0000 BFGS: 1792 15:17:45 -2214.705173 0.0000 BFGS: 1793 15:17:46 -2214.705173 0.0000 BFGS: 1794 15:17:47 -2214.705173 0.0000 BFGS: 1795 15:17:48 -2214.705173 0.0000 BFGS: 1796 15:17:49 -2214.705173 0.0000 BFGS: 1797 15:17:51 -2214.705173 0.0000 BFGS: 1798 15:17:52 -2214.705173 0.0000 BFGS: 1799 15:17:53 -2214.705173 0.0000 BFGS: 1800 15:17:54 -2214.705173 0.0000 BFGS: 1801 15:17:55 -2214.705173 0.0000 BFGS: 1802 15:17:56 -2214.705173 0.0000 BFGS: 1803 15:17:57 -2214.705173 0.0000 BFGS: 1804 15:17:59 -2214.705173 0.0000 BFGS: 1805 15:18:01 -2214.705173 0.0000 Minimization converged after 1805 steps. Maximum force component: 1.0424681334310342e-08 eV/Angstrom Maximum stress component: 3.495386395062421e-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', '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'] basis = [[0.45001202 0.36305315 0.4540344 ] [0.54998798 0.63694685 0.5459656 ] [0.72200891 0.96688689 0.70175191] [0.27799109 0.03311311 0.29824809] [0.37689425 0.46330982 0.78228628] [0.62310575 0.53669018 0.21771372] [0.54763411 0.68045276 0.69697196] [0.45236589 0.31954724 0.30302804] [0.78223379 0.68198052 0.89972386] [0.21776621 0.31801948 0.10027614] [0.05428206 0.8319336 0.81715515] [0.94571794 0.1680664 0.18284485] [0.38988028 0.60174206 0.7294284 ] [0.61011972 0.39825794 0.2705716 ] [0.2303377 0.94531566 0.96465899] [0.7696623 0.05468434 0.03534101] [0.2854823 0.94197631 0.87807148] [0.7145177 0.05802369 0.12192852] [0.29633505 0.19475312 0.74666767] [0.70366495 0.80524688 0.25333233] [0.30066843 0.72567774 0.94374 ] [0.69933157 0.27432226 0.05626 ] [0.89531238 0.60230263 0.80435043] [0.10468762 0.39769737 0.19564957] [0.25880174 0.58132695 0.89164864] [0.74119826 0.41867305 0.10835136] [0.00672212 0.0802515 0.72645203] [0.99327788 0.9197485 0.27354797] [0.66262752 0.76166775 0.9945142 ] [0.33737248 0.23833225 0.0054858 ] [0.15678866 0.57278916 0.22198053] [0.84321134 0.42721084 0.77801947] [0.79618955 0.42913623 0.49737953] [0.20381045 0.57086377 0.50262047] [0.5879211 0.27811516 0.782479 ] [0.4120789 0.72188484 0.217521 ] [0.82474687 0.93440495 0.9960513 ] [0.17525313 0.06559505 0.0039487 ] [0.77134756 0.13709617 0.42860476] [0.22865244 0.86290383 0.57139524] [0.43470121 0.89714591 0.65495411] [0.56529879 0.10285409 0.34504589] [0.10633117 0.21532618 0.46488296] [0.89366883 0.78467382 0.53511704]] cellpar = Cell([[2.355528871841235, 0.6241455712787175, 0.5887048053720001], [1.9379263698322657, 5.766526759215008, 1.7578573276401253], [2.113996866373118, 4.395928993344295, 6.101620897498075]]) forces = [[ 1.35407385e-09 -4.42250206e-09 6.41122240e-09] [-1.35407385e-09 4.42250206e-09 -6.41122240e-09] [ 3.33040474e-09 -4.01192558e-09 -2.52683661e-09] [-3.33040474e-09 4.01192558e-09 2.52683661e-09] [-7.78981046e-11 -3.84723370e-09 2.04509824e-09] [ 7.78981046e-11 3.84723370e-09 -2.04509824e-09] [ 5.13713208e-10 2.74388782e-09 -3.09117365e-09] [-5.13713208e-10 -2.74388782e-09 3.09117365e-09] [ 3.24854790e-09 -3.16291013e-09 -1.41225277e-09] [-3.24854790e-09 3.16291013e-09 1.41225277e-09] [-3.46170033e-09 -6.09108262e-09 1.49907621e-09] [ 3.46170033e-09 6.09108262e-09 -1.49907621e-09] [ 3.77322252e-09 3.99190551e-09 1.09621255e-10] [-3.77322252e-09 -3.99190551e-09 -1.09621255e-10] [ 1.80306369e-09 2.17008916e-09 -2.97204275e-09] [-1.80306369e-09 -2.17008916e-09 2.97204275e-09] [-9.33510901e-10 -2.80198187e-09 4.47053085e-10] [ 9.33510901e-10 2.80198187e-09 -4.47053085e-10] [-4.65458698e-10 -1.73694601e-09 5.81395457e-09] [ 4.65458698e-10 1.73694601e-09 -5.81395457e-09] [-1.89032571e-09 -2.10458561e-09 -6.74520698e-10] [ 1.89032571e-09 2.10458561e-09 6.74520698e-10] [-4.01127512e-11 -5.48258753e-10 5.72639021e-09] [ 4.01127512e-11 5.48258753e-10 -5.72639021e-09] [ 2.82200869e-12 4.51794246e-09 -2.27474877e-09] [-2.82200869e-12 -4.51794246e-09 2.27474877e-09] [-4.34913334e-09 1.04246813e-08 1.55390802e-09] [ 4.34913334e-09 -1.04246813e-08 -1.55390802e-09] [ 6.26919506e-10 1.49593691e-09 4.18354513e-09] [-6.26919506e-10 -1.49593691e-09 -4.18354513e-09] [ 3.54253961e-11 4.72627213e-10 1.10279608e-10] [-3.54253961e-11 -4.72627213e-10 -1.10279608e-10] [ 1.23305136e-09 6.49124617e-10 1.16569645e-09] [-1.23305136e-09 -6.49124617e-10 -1.16569645e-09] [ 1.61427922e-09 -4.79250510e-09 3.13848310e-09] [-1.61427922e-09 4.79250510e-09 -3.13848310e-09] [-1.87394717e-09 2.32061890e-09 -1.46729363e-09] [ 1.87394717e-09 -2.32061890e-09 1.46729363e-09] [ 1.53224789e-09 -1.77981795e-09 -2.28359017e-09] [-1.53224789e-09 1.77981795e-09 2.28359017e-09] [ 3.57788235e-10 -4.58310963e-09 2.17497880e-11] [-3.57788235e-10 4.58310963e-09 -2.17497880e-11] [-4.88961911e-10 -3.30454364e-10 -1.70642695e-09] [ 4.88961911e-10 3.30454364e-10 1.70642695e-09]] stress = [2.33315967e-10 6.58185013e-11 2.76627559e-10 3.74544832e-11 3.01876117e-10 3.49538640e-10] energy per atom = -50.33420846731308 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0