element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB3C5D4_oP52_19_a_3a_5a_4a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.274', '1.8472696', '2.1609025', '0.51748051', '0.45450127', '0.41433373', '0.49110745', '0.65742219', '0.44186075', '0.74044886', '0.60356929', '0.34581704', '0.5784034', '0.24537367', '0.37506486', '0.17961819', '0.49030208', '0.54233154', '0.33166403', '0.40325657', '0.48304659', '0.59057556', '0.58262262', '0.3994517', '0.63269213', '0.34653622', '0.35558291', '0.84533336', '0.35381497', '0.28470207', '0.19218306', '0.61859283', '0.5350021', '0.0154493', '0.43247762', '0.60595435', '0.95218938', '0.46586001', '0.27051962', '0.9101741', '0.24351277', '0.24089544'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.51748051 0.45450127 0.41433373] [0.49110745 0.65742219 0.44186075] [0.74044886 0.60356929 0.34581704] [0.5784034 0.24537367 0.37506486] [0.17961819 0.49030208 0.54233154] [0.33166403 0.40325657 0.48304659] [0.59057556 0.58262262 0.3994517 ] [0.63269213 0.34653622 0.35558291] [0.84533336 0.35381497 0.28470207] [0.19218306 0.61859283 0.5350021 ] [0.0154493 0.43247762 0.60595435] [0.95218938 0.46586001 0.27051962] [0.9101741 0.24351277 0.24089544]] spacegroup = 19 cell = [[5.274, 0, 0], [0, 9.7425, 0], [0, 0, 11.3966]] ========================================= Step Time Energy fmax BFGS: 0 14:55:31 -304.761912 124.7691 BFGS: 1 14:55:32 -369.264059 57.0767 BFGS: 2 14:55:33 -393.232971 51.7335 BFGS: 3 14:55:33 -400.367830 43.5285 BFGS: 4 14:55:33 -405.471389 30.9703 BFGS: 5 14:55:33 -407.000848 46.3606 BFGS: 6 14:55:34 -413.078409 29.5517 BFGS: 7 14:55:34 -417.533310 25.4864 BFGS: 8 14:55:35 -422.819562 17.4590 BFGS: 9 14:55:35 -426.862276 12.3871 BFGS: 10 14:55:36 -430.510885 10.5310 BFGS: 11 14:55:36 -434.161789 11.9425 BFGS: 12 14:55:36 -437.870511 15.4220 BFGS: 13 14:55:36 -442.693356 14.6147 BFGS: 14 14:55:37 -447.913994 15.3277 BFGS: 15 14:55:38 -454.922230 15.7867 BFGS: 16 14:55:38 -461.646354 16.2197 BFGS: 17 14:55:39 -469.524298 15.9861 BFGS: 18 14:55:40 -476.852509 19.2411 BFGS: 19 14:55:40 -484.892396 24.0982 BFGS: 20 14:55:41 -492.669119 31.6869 BFGS: 21 14:55:42 -500.261879 36.6721 BFGS: 22 14:55:43 -506.384106 65.5316 BFGS: 23 14:55:43 -519.077736 42.0381 BFGS: 24 14:55:44 -531.671482 29.5435 BFGS: 25 14:55:45 -544.722121 20.5360 BFGS: 26 14:55:45 -555.239861 20.5021 BFGS: 27 14:55:46 -564.112759 19.9961 BFGS: 28 14:55:47 -572.359144 17.6682 BFGS: 29 14:55:47 -578.702513 19.1794 BFGS: 30 14:55:48 -585.489859 20.1858 BFGS: 31 14:55:48 -593.473561 22.8204 BFGS: 32 14:55:48 -600.086256 19.0923 BFGS: 33 14:55:49 -606.214824 21.1712 BFGS: 34 14:55:50 -611.926209 23.4271 BFGS: 35 14:55:50 -617.380619 24.7816 BFGS: 36 14:55:51 -622.459431 24.8909 BFGS: 37 14:55:52 -627.370513 23.4042 BFGS: 38 14:55:53 -632.233997 20.6658 BFGS: 39 14:55:53 -637.002807 16.9381 BFGS: 40 14:55:54 -641.671531 16.9796 BFGS: 41 14:55:55 -646.250948 19.9986 BFGS: 42 14:55:56 -650.727401 25.0668 BFGS: 43 14:55:56 -655.147385 32.3166 BFGS: 44 14:55:57 -659.538702 40.5764 BFGS: 45 14:55:57 -663.943135 49.6023 BFGS: 46 14:55:58 -668.364851 59.4758 BFGS: 47 14:55:59 -672.835756 69.2964 BFGS: 48 14:56:00 -677.423034 80.2153 BFGS: 49 14:56:00 -681.868414 85.8868 BFGS: 50 14:56:01 -686.196740 97.8792 BFGS: 51 14:56:01 -690.281114 97.5460 BFGS: 52 14:56:02 -694.530005 97.9472 BFGS: 53 14:56:02 -698.782947 95.7595 BFGS: 54 14:56:02 -702.999892 92.0547 BFGS: 55 14:56:03 -706.974769 95.7086 BFGS: 56 14:56:03 -710.908665 92.0392 BFGS: 57 14:56:04 -714.849417 89.6671 BFGS: 58 14:56:05 -718.806049 85.0164 BFGS: 59 14:56:06 -722.721461 77.9712 BFGS: 60 14:56:07 -726.599297 71.4441 BFGS: 61 14:56:07 -730.348750 63.2204 BFGS: 62 14:56:08 -734.135921 56.6924 BFGS: 63 14:56:09 -737.854669 49.3061 BFGS: 64 14:56:10 -741.592211 42.8732 BFGS: 65 14:56:11 -745.318764 36.3712 BFGS: 66 14:56:13 -748.995333 30.3463 BFGS: 67 14:56:14 -752.651566 30.7379 BFGS: 68 14:56:15 -756.147336 33.4655 BFGS: 69 14:56:16 -759.626006 36.5097 BFGS: 70 14:56:17 -762.948832 38.4796 BFGS: 71 14:56:18 -766.219824 40.2731 BFGS: 72 14:56:19 -769.444387 41.7513 BFGS: 73 14:56:20 -772.665220 42.9515 BFGS: 74 14:56:21 -775.879470 43.9685 BFGS: 75 14:56:21 -779.110062 44.6516 BFGS: 76 14:56:23 -782.308959 45.4750 BFGS: 77 14:56:23 -785.494994 45.4637 BFGS: 78 14:56:24 -788.489530 46.6771 BFGS: 79 14:56:25 -791.522441 45.3661 BFGS: 80 14:56:25 -794.323976 46.3712 BFGS: 81 14:56:27 -797.241502 45.7592 BFGS: 82 14:56:28 -800.095676 45.4835 BFGS: 83 14:56:29 -803.055119 45.6616 BFGS: 84 14:56:29 -805.986525 44.8935 BFGS: 85 14:56:30 -809.016622 44.9902 BFGS: 86 14:56:30 -812.080858 44.6061 BFGS: 87 14:56:31 -815.215834 44.3012 BFGS: 88 14:56:31 -818.391725 44.0721 BFGS: 89 14:56:32 -821.620785 43.5867 BFGS: 90 14:56:33 -824.882216 43.3510 BFGS: 91 14:56:34 -828.178306 42.9865 BFGS: 92 14:56:34 -831.486006 42.7374 BFGS: 93 14:56:35 -834.779706 42.4662 BFGS: 94 14:56:36 -838.025819 42.1583 BFGS: 95 14:56:36 -841.175199 41.6989 BFGS: 96 14:56:37 -844.208271 41.0032 BFGS: 97 14:56:38 -847.103154 40.0152 BFGS: 98 14:56:38 -849.897671 38.7773 BFGS: 99 14:56:39 -852.583138 37.2771 BFGS: 100 14:56:40 -855.256828 35.8466 BFGS: 101 14:56:41 -857.815762 33.9980 BFGS: 102 14:56:42 -860.393198 32.5588 BFGS: 103 14:56:43 -862.923821 30.8534 BFGS: 104 14:56:44 -865.439433 29.9274 BFGS: 105 14:56:45 -867.942323 29.7042 BFGS: 106 14:56:46 -870.437451 29.5427 BFGS: 107 14:56:46 -872.912232 29.4898 BFGS: 108 14:56:46 -875.404897 29.4684 BFGS: 109 14:56:47 -877.855447 29.5508 BFGS: 110 14:56:47 -880.336028 29.6723 BFGS: 111 14:56:48 -882.790778 29.8536 BFGS: 112 14:56:48 -885.244472 30.0767 BFGS: 113 14:56:48 -887.690664 30.3269 BFGS: 114 14:56:49 -890.122442 30.6091 BFGS: 115 14:56:50 -892.546833 30.9070 BFGS: 116 14:56:50 -894.949165 31.2106 BFGS: 117 14:56:50 -897.346867 31.5182 BFGS: 118 14:56:50 -899.733679 31.8173 BFGS: 119 14:56:50 -902.114285 32.1105 BFGS: 120 14:56:51 -904.485713 32.3661 BFGS: 121 14:56:51 -906.848342 32.6180 BFGS: 122 14:56:52 -909.207767 32.8142 BFGS: 123 14:56:52 -911.563093 32.9969 BFGS: 124 14:56:53 -913.916495 33.5210 BFGS: 125 14:56:54 -916.271157 35.4966 BFGS: 126 14:56:54 -918.622375 37.4516 BFGS: 127 14:56:55 -920.966826 39.2869 BFGS: 128 14:56:56 -923.300701 41.1641 BFGS: 129 14:56:57 -925.607704 42.6662 BFGS: 130 14:56:57 -927.899806 44.5629 BFGS: 131 14:56:58 -930.117494 47.2748 BFGS: 132 14:56:58 -932.340720 51.1202 BFGS: 133 14:56:59 -934.463682 53.5365 BFGS: 134 14:57:00 -936.569673 57.2622 BFGS: 135 14:57:00 -938.601430 59.5673 BFGS: 136 14:57:01 -940.586826 62.5695 BFGS: 137 14:57:02 -942.541819 65.0045 BFGS: 138 14:57:03 -944.461109 67.4691 BFGS: 139 14:57:03 -946.375165 69.6568 BFGS: 140 14:57:04 -948.279262 71.9174 BFGS: 141 14:57:05 -950.188345 73.8470 BFGS: 142 14:57:06 -952.100221 75.8688 BFGS: 143 14:57:07 -954.016007 77.6618 BFGS: 144 14:57:07 -955.937295 79.4309 BFGS: 145 14:57:09 -957.855929 81.1004 BFGS: 146 14:57:10 -959.777270 82.6329 BFGS: 147 14:57:10 -961.693164 84.1759 BFGS: 148 14:57:11 -963.611290 85.4982 BFGS: 149 14:57:11 -965.519445 86.9297 BFGS: 150 14:57:12 -967.429422 88.0727 BFGS: 151 14:57:13 -969.330510 89.3747 BFGS: 152 14:57:14 -971.232543 90.4180 BFGS: 153 14:57:15 -973.129954 91.5366 BFGS: 154 14:57:16 -975.029566 92.4993 BFGS: 155 14:57:17 -976.928006 93.4559 BFGS: 156 14:57:17 -978.827499 94.3387 BFGS: 157 14:57:18 -980.724626 95.1539 BFGS: 158 14:57:18 -982.621075 95.9077 BFGS: 159 14:57:19 -984.513719 96.5889 BFGS: 160 14:57:19 -986.406109 97.2219 BFGS: 161 14:57:20 -988.293065 97.7686 BFGS: 162 14:57:21 -990.180088 98.2849 BFGS: 163 14:57:22 -992.057776 98.7134 BFGS: 164 14:57:22 -993.933493 99.1218 BFGS: 165 14:57:23 -995.798104 99.4486 BFGS: 166 14:57:23 -997.658331 99.7527 BFGS: 167 14:57:24 -999.508403 99.9846 BFGS: 168 14:57:24 -1001.348345 100.1885 BFGS: 169 14:57:25 -1003.179908 100.3347 BFGS: 170 14:57:25 -1005.004160 100.4467 BFGS: 171 14:57:26 -1006.825475 100.5242 BFGS: 172 14:57:27 -1008.642897 104.4530 BFGS: 173 14:57:27 -1010.456873 110.1336 BFGS: 174 14:57:28 -1012.267607 115.8758 BFGS: 175 14:57:28 -1014.075010 121.6849 BFGS: 176 14:57:29 -1015.879694 127.5290 BFGS: 177 14:57:29 -1017.681731 133.4005 BFGS: 178 14:57:30 -1019.481423 139.2767 BFGS: 179 14:57:30 -1021.279497 145.1570 BFGS: 180 14:57:31 -1023.076415 151.0146 BFGS: 181 14:57:32 -1024.872408 156.8624 BFGS: 182 14:57:33 -1026.664946 162.5825 BFGS: 183 14:57:33 -1028.460346 168.3725 BFGS: 184 14:57:34 -1030.251410 173.8887 BFGS: 185 14:57:35 -1032.047734 179.5816 BFGS: 186 14:57:35 -1033.833938 184.9076 BFGS: 187 14:57:35 -1035.628584 190.2602 BFGS: 188 14:57:36 -1037.421380 195.4428 BFGS: 189 14:57:37 -1039.223628 200.3888 BFGS: 190 14:57:37 -1041.028462 205.4614 BFGS: 191 14:57:37 -1042.844002 209.8000 BFGS: 192 14:57:37 -1044.659319 214.7776 BFGS: 193 14:57:37 -1046.490562 218.7211 BFGS: 194 14:57:37 -1048.327038 223.1554 BFGS: 195 14:57:38 -1050.173834 226.9539 BFGS: 196 14:57:38 -1052.031883 230.8378 BFGS: 197 14:57:39 -1053.899687 234.3212 BFGS: 198 14:57:39 -1055.779090 237.7237 BFGS: 199 14:57:40 -1057.664296 240.7851 BFGS: 200 14:57:40 -1059.558632 243.7113 BFGS: 201 14:57:41 -1061.453798 246.2686 BFGS: 202 14:57:41 -1063.354610 248.6914 BFGS: 203 14:57:41 -1065.250348 250.7229 BFGS: 204 14:57:42 -1067.141092 252.5228 BFGS: 205 14:57:43 -1069.030906 254.1419 BFGS: 206 14:57:44 -1070.908088 255.1997 BFGS: 207 14:57:44 -1072.790137 256.4083 BFGS: 208 14:57:45 -1074.651333 256.7132 BFGS: 209 14:57:45 -1076.518074 257.3926 BFGS: 210 14:57:46 -1078.367406 257.1472 BFGS: 211 14:57:47 -1080.222145 257.1377 BFGS: 212 14:57:48 -1082.070418 256.3666 BFGS: 213 14:57:48 -1083.925152 255.7027 BFGS: 214 14:57:49 -1085.776355 254.4123 BFGS: 215 14:57:50 -1087.637861 253.0829 BFGS: 216 14:57:51 -1089.501353 251.3138 BFGS: 217 14:57:52 -1091.375889 249.3446 BFGS: 218 14:57:52 -1093.260733 247.0630 BFGS: 219 14:57:54 -1095.160523 244.5002 BFGS: 220 14:57:55 -1097.079331 241.6460 BFGS: 221 14:57:55 -1099.012237 238.6443 BFGS: 222 14:57:57 -1100.970731 235.1599 BFGS: 223 14:57:58 -1102.947906 231.7981 BFGS: 224 14:57:59 -1104.958003 227.7772 BFGS: 225 14:58:00 -1106.994760 224.1250 BFGS: 226 14:58:01 -1109.073627 219.6441 BFGS: 227 14:58:01 -1111.185176 215.7797 BFGS: 228 14:58:03 -1113.347271 210.9128 BFGS: 229 14:58:04 -1115.553599 206.7409 BFGS: 230 14:58:04 -1117.819759 201.7188 BFGS: 231 14:58:05 -1120.150359 197.0384 BFGS: 232 14:58:05 -1122.556312 191.8987 BFGS: 233 14:58:06 -1125.047444 186.6355 BFGS: 234 14:58:07 -1127.591480 181.3954 BFGS: 235 14:58:07 -1130.118235 175.6956 BFGS: 236 14:58:08 -1132.641415 170.7230 BFGS: 237 14:58:08 -1135.156233 164.7370 BFGS: 238 14:58:09 -1137.677669 159.5231 BFGS: 239 14:58:10 -1140.200238 153.9563 BFGS: 240 14:58:10 -1142.724526 148.6136 BFGS: 241 14:58:11 -1145.249689 143.3483 BFGS: 242 14:58:12 -1147.776697 138.3036 BFGS: 243 14:58:12 -1150.304198 133.4260 BFGS: 244 14:58:13 -1152.831355 128.8557 BFGS: 245 14:58:13 -1155.357746 124.5451 BFGS: 246 14:58:13 -1157.879553 121.8096 BFGS: 247 14:58:14 -1160.395186 123.7704 BFGS: 248 14:58:14 -1162.903061 127.3062 BFGS: 249 14:58:15 -1165.400331 130.5296 BFGS: 250 14:58:16 -1167.896013 133.3974 BFGS: 251 14:58:16 -1170.381521 135.6561 BFGS: 252 14:58:17 -1172.886803 138.0207 BFGS: 253 14:58:17 -1175.379598 138.8883 BFGS: 254 14:58:18 -1177.920505 141.1126 BFGS: 255 14:58:19 -1180.459134 140.3609 BFGS: 256 14:58:20 -1183.074061 142.4800 BFGS: 257 14:58:20 -1185.704774 140.3383 BFGS: 258 14:58:21 -1188.428138 141.0670 BFGS: 259 14:58:22 -1191.169043 139.1061 BFGS: 260 14:58:22 -1193.977510 136.9898 BFGS: 261 14:58:23 -1196.800405 135.4466 BFGS: 262 14:58:23 -1199.649194 132.1762 BFGS: 263 14:58:24 -1202.522369 129.7978 BFGS: 264 14:58:24 -1205.398285 126.5254 BFGS: 265 14:58:25 -1208.302559 123.4897 BFGS: 266 14:58:25 -1211.206079 120.1825 BFGS: 267 14:58:26 -1214.124642 116.9045 BFGS: 268 14:58:27 -1217.036901 117.9484 BFGS: 269 14:58:27 -1219.954191 120.3044 BFGS: 270 14:58:27 -1222.855252 122.6064 BFGS: 271 14:58:28 -1225.747734 124.6951 BFGS: 272 14:58:29 -1228.609721 126.6353 BFGS: 273 14:58:29 -1231.453161 128.3909 BFGS: 274 14:58:30 -1234.253682 129.9209 BFGS: 275 14:58:31 -1237.029311 131.3285 BFGS: 276 14:58:32 -1239.749877 132.4304 BFGS: 277 14:58:32 -1242.452219 133.4933 BFGS: 278 14:58:33 -1245.073969 134.2715 BFGS: 279 14:58:34 -1247.694566 134.8789 BFGS: 280 14:58:34 -1250.236966 135.4822 BFGS: 281 14:58:35 -1252.760258 135.6807 BFGS: 282 14:58:36 -1255.226787 136.0227 BFGS: 283 14:58:36 -1257.661615 135.9817 BFGS: 284 14:58:37 -1260.049992 136.0295 BFGS: 285 14:58:38 -1262.401576 135.8057 BFGS: 286 14:58:39 -1264.714879 135.6039 BFGS: 287 14:58:40 -1266.998591 135.2208 BFGS: 288 14:58:40 -1269.247541 134.8315 BFGS: 289 14:58:41 -1271.470971 134.2973 BFGS: 290 14:58:42 -1273.662993 133.7719 BFGS: 291 14:58:43 -1275.833636 133.1127 BFGS: 292 14:58:43 -1277.979738 132.4592 BFGS: 293 14:58:45 -1280.101206 131.6832 BFGS: 294 14:58:45 -1282.202007 130.9070 BFGS: 295 14:58:46 -1284.285637 130.0348 BFGS: 296 14:58:47 -1286.348739 129.1523 BFGS: 297 14:58:48 -1288.397931 128.1762 BFGS: 298 14:58:49 -1290.431488 127.1824 BFGS: 299 14:58:49 -1292.453869 126.1049 BFGS: 300 14:58:50 -1294.460415 125.0015 BFGS: 301 14:58:50 -1296.455785 123.8199 BFGS: 302 14:58:51 -1298.436855 122.6053 BFGS: 303 14:58:52 -1300.409263 121.3074 BFGS: 304 14:58:52 -1302.372775 119.9671 BFGS: 305 14:58:54 -1304.326107 118.5431 BFGS: 306 14:58:55 -1306.272965 117.0670 BFGS: 307 14:58:55 -1308.216959 115.4991 BFGS: 308 14:58:56 -1310.156714 113.8692 BFGS: 309 14:58:56 -1312.097024 112.1411 BFGS: 310 14:58:57 -1314.036510 110.3421 BFGS: 311 14:58:58 -1315.981052 108.4382 BFGS: 312 14:58:58 -1317.926748 106.4597 BFGS: 313 14:58:59 -1319.883576 104.3698 BFGS: 314 14:59:00 -1321.844059 102.2044 BFGS: 315 14:59:00 -1323.818552 99.9194 BFGS: 316 14:59:01 -1325.804442 97.5620 BFGS: 317 14:59:01 -1327.812636 95.0875 BFGS: 318 14:59:02 -1329.838554 92.5351 BFGS: 319 14:59:02 -1331.897860 89.8628 BFGS: 320 14:59:03 -1333.978990 87.1037 BFGS: 321 14:59:04 -1336.102851 84.2242 BFGS: 322 14:59:04 -1338.258736 81.2603 BFGS: 323 14:59:04 -1340.469078 78.1671 BFGS: 324 14:59:05 -1342.719125 74.9904 BFGS: 325 14:59:06 -1345.043424 71.6761 BFGS: 326 14:59:07 -1347.414526 68.2780 BFGS: 327 14:59:08 -1349.878643 64.7378 BFGS: 328 14:59:09 -1352.395997 61.1510 BFGS: 329 14:59:10 -1355.037608 57.3527 BFGS: 330 14:59:10 -1357.719173 57.2790 BFGS: 331 14:59:11 -1360.558016 58.0804 BFGS: 332 14:59:11 -1363.425817 61.1819 BFGS: 333 14:59:12 -1366.456898 61.8537 BFGS: 334 14:59:12 -1369.546027 64.8491 BFGS: 335 14:59:13 -1372.313145 66.1994 BFGS: 336 14:59:13 -1374.972334 67.7300 BFGS: 337 14:59:14 -1377.325359 69.2386 BFGS: 338 14:59:14 -1379.617137 69.6302 BFGS: 339 14:59:15 -1381.680024 70.5889 BFGS: 340 14:59:16 -1383.682086 70.1527 BFGS: 341 14:59:16 -1385.433878 70.1160 BFGS: 342 14:59:16 -1386.968864 69.1389 BFGS: 343 14:59:16 -1388.364132 68.3517 BFGS: 344 14:59:17 -1389.650445 67.0850 BFGS: 345 14:59:18 -1390.859205 65.9169 BFGS: 346 14:59:19 -1392.005491 65.7179 BFGS: 347 14:59:19 -1393.103948 65.8603 BFGS: 348 14:59:20 -1394.162906 65.9535 BFGS: 349 14:59:20 -1395.190261 66.0199 BFGS: 350 14:59:21 -1396.190690 66.0533 BFGS: 351 14:59:22 -1397.169303 66.0679 BFGS: 352 14:59:23 -1398.129246 66.0625 BFGS: 353 14:59:24 -1399.075033 66.0419 BFGS: 354 14:59:24 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15:06:55 -2630.323690 49.8266 BFGS: 1005 15:06:56 -2632.615824 49.3392 BFGS: 1006 15:06:57 -2635.041180 48.4771 BFGS: 1007 15:06:58 -2637.364543 47.3516 BFGS: 1008 15:06:58 -2639.847217 45.2626 BFGS: 1009 15:07:00 -2642.160252 42.3479 BFGS: 1010 15:07:01 -2643.802064 37.5062 BFGS: 1011 15:07:02 -2644.870940 36.4460 BFGS: 1012 15:07:02 -2645.944713 35.7019 BFGS: 1013 15:07:03 -2646.785156 34.9082 BFGS: 1014 15:07:03 -2647.752422 34.2217 BFGS: 1015 15:07:04 -2648.662750 33.0815 BFGS: 1016 15:07:05 -2649.717090 32.1450 BFGS: 1017 15:07:06 -2650.795240 30.7349 BFGS: 1018 15:07:06 -2652.024200 29.5216 BFGS: 1019 15:07:07 -2653.328837 27.8175 BFGS: 1020 15:07:07 -2654.831625 26.2300 BFGS: 1021 15:07:08 -2656.505324 24.6615 BFGS: 1022 15:07:09 -2658.582757 23.3298 BFGS: 1023 15:07:10 -2659.765925 21.2536 BFGS: 1024 15:07:10 -2660.917432 20.4496 BFGS: 1025 15:07:11 -2661.720690 21.4114 BFGS: 1026 15:07:13 -2662.354384 22.1289 BFGS: 1027 15:07:15 -2662.841597 22.9027 BFGS: 1028 15:07:16 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20.1720 BFGS: 1053 15:07:41 -2697.773326 19.7394 BFGS: 1054 15:07:42 -2698.142718 20.3184 BFGS: 1055 15:07:43 -2698.408335 19.8956 BFGS: 1056 15:07:44 -2698.722044 20.0771 BFGS: 1057 15:07:44 -2699.158136 19.4496 BFGS: 1058 15:07:45 -2699.763085 19.3590 BFGS: 1059 15:07:45 -2700.566108 18.3939 BFGS: 1060 15:07:46 -2701.578591 18.0629 BFGS: 1061 15:07:47 -2702.687091 18.7682 BFGS: 1062 15:07:48 -2703.818336 21.1845 BFGS: 1063 15:07:49 -2704.975379 23.8178 BFGS: 1064 15:07:51 -2706.194101 26.6065 BFGS: 1065 15:07:51 -2707.569146 29.0929 BFGS: 1066 15:07:52 -2709.251900 29.2433 BFGS: 1067 15:07:53 -2711.369816 23.8584 BFGS: 1068 15:07:53 -2713.173674 25.6504 BFGS: 1069 15:07:54 -2714.423766 26.5170 BFGS: 1070 15:07:55 -2715.904603 26.3756 BFGS: 1071 15:07:56 -2716.895389 25.7871 BFGS: 1072 15:07:57 -2717.787558 25.2881 BFGS: 1073 15:07:58 -2718.431469 23.8700 BFGS: 1074 15:07:59 -2718.766973 23.7644 BFGS: 1075 15:07:59 -2719.123600 22.8116 BFGS: 1076 15:08:00 -2719.411323 22.7525 BFGS: 1077 15:08:01 -2719.734045 23.4958 BFGS: 1078 15:08:02 -2720.066147 23.7469 BFGS: 1079 15:08:02 -2720.291165 24.2005 BFGS: 1080 15:08:03 -2720.409506 24.4173 BFGS: 1081 15:08:04 -2720.499387 23.9911 BFGS: 1082 15:08:05 -2720.624103 23.5870 BFGS: 1083 15:08:05 -2720.854367 22.5649 BFGS: 1084 15:08:07 -2721.077427 21.5305 BFGS: 1085 15:08:08 -2721.302273 20.5211 BFGS: 1086 15:08:09 -2721.556225 19.6430 BFGS: 1087 15:08:10 -2721.885692 18.4347 BFGS: 1088 15:08:10 -2722.113572 18.0558 BFGS: 1089 15:08:11 -2722.236157 17.6047 BFGS: 1090 15:08:12 -2722.311582 18.6618 BFGS: 1091 15:08:13 -2722.380384 18.1397 BFGS: 1092 15:08:14 -2722.478831 18.2041 BFGS: 1093 15:08:14 -2722.565680 18.2995 BFGS: 1094 15:08:15 -2722.756661 18.4320 BFGS: 1095 15:08:16 -2722.970406 18.3147 BFGS: 1096 15:08:16 -2723.403548 18.4484 BFGS: 1097 15:08:17 -2723.981616 18.4548 BFGS: 1098 15:08:17 -2724.542101 20.4141 BFGS: 1099 15:08:18 -2724.939493 20.1878 BFGS: 1100 15:08:19 -2725.247464 22.3993 BFGS: 1101 15:08:19 -2725.508364 21.8359 BFGS: 1102 15:08:21 -2725.809585 21.0861 BFGS: 1103 15:08:21 -2726.234130 22.1880 BFGS: 1104 15:08:23 -2726.587982 22.7280 BFGS: 1105 15:08:24 -2727.032018 24.2969 BFGS: 1106 15:08:25 -2727.672188 24.5183 BFGS: 1107 15:08:26 -2728.664940 24.3600 BFGS: 1108 15:08:26 -2729.890151 22.1632 BFGS: 1109 15:08:27 -2731.292932 19.4278 BFGS: 1110 15:08:27 -2732.074120 17.7267 BFGS: 1111 15:08:29 -2732.338008 15.4698 BFGS: 1112 15:08:30 -2732.455742 15.2399 BFGS: 1113 15:08:31 -2732.538060 14.2471 BFGS: 1114 15:08:32 -2732.607846 13.9371 BFGS: 1115 15:08:34 -2732.695146 13.2685 BFGS: 1116 15:08:35 -2732.767486 13.1780 BFGS: 1117 15:08:36 -2732.847332 13.2103 BFGS: 1118 15:08:38 -2732.983493 13.5417 BFGS: 1119 15:08:39 -2733.287873 14.0990 BFGS: 1120 15:08:39 -2733.969123 15.3410 BFGS: 1121 15:08:41 -2735.256832 16.5966 BFGS: 1122 15:08:42 -2736.620441 17.7138 BFGS: 1123 15:08:43 -2737.939427 18.0630 BFGS: 1124 15:08:44 -2738.640671 17.7640 BFGS: 1125 15:08:44 -2738.887133 18.8516 BFGS: 1126 15:08:46 -2739.037670 17.9090 BFGS: 1127 15:08:47 -2739.139339 18.1415 BFGS: 1128 15:08:49 -2739.185689 18.0552 BFGS: 1129 15:08:49 -2739.224685 18.2654 BFGS: 1130 15:08:50 -2739.251167 18.6146 BFGS: 1131 15:08:51 -2739.277758 18.8107 BFGS: 1132 15:08:52 -2739.320112 19.0055 BFGS: 1133 15:08:52 -2739.395024 19.0055 BFGS: 1134 15:08:54 -2739.526152 18.5013 BFGS: 1135 15:08:54 -2739.740217 17.4296 BFGS: 1136 15:08:54 -2740.061443 15.5376 BFGS: 1137 15:08:56 -2740.517105 13.2976 BFGS: 1138 15:08:56 -2741.164277 10.6774 BFGS: 1139 15:08:57 -2741.825964 9.4011 BFGS: 1140 15:08:58 -2742.408623 8.9447 BFGS: 1141 15:08:59 -2742.980416 8.6358 BFGS: 1142 15:09:00 -2743.517106 10.3848 BFGS: 1143 15:09:01 -2743.995050 13.3440 BFGS: 1144 15:09:02 -2744.413515 16.3962 BFGS: 1145 15:09:03 -2744.837002 18.6780 BFGS: 1146 15:09:04 -2745.335877 19.9612 BFGS: 1147 15:09:05 -2745.959482 20.4170 BFGS: 1148 15:09:06 -2746.578907 20.3093 BFGS: 1149 15:09:07 -2747.431478 19.5686 BFGS: 1150 15:09:08 -2748.373812 19.9943 BFGS: 1151 15:09:08 -2749.450289 20.4076 BFGS: 1152 15:09:09 -2750.388174 17.0754 BFGS: 1153 15:09:10 -2751.111461 15.9901 BFGS: 1154 15:09:10 -2751.133318 11.6834 BFGS: 1155 15:09:11 -2751.815223 13.5046 BFGS: 1156 15:09:12 -2751.939504 14.7263 BFGS: 1157 15:09:13 -2752.056948 15.2808 BFGS: 1158 15:09:14 -2752.092069 15.1457 BFGS: 1159 15:09:15 -2752.108553 14.7335 BFGS: 1160 15:09:16 -2752.119941 14.5612 BFGS: 1161 15:09:17 -2752.128310 14.4046 BFGS: 1162 15:09:17 -2752.135360 14.4737 BFGS: 1163 15:09:18 -2752.141134 14.5210 BFGS: 1164 15:09:19 -2752.145494 14.6135 BFGS: 1165 15:09:21 -2752.149012 14.6507 BFGS: 1166 15:09:21 -2752.151547 14.6649 BFGS: 1167 15:09:22 -2752.154026 14.6309 BFGS: 1168 15:09:23 -2752.156908 14.5898 BFGS: 1169 15:09:23 -2752.163032 14.4688 BFGS: 1170 15:09:24 -2752.174326 14.2947 BFGS: 1171 15:09:24 -2752.196965 13.9844 BFGS: 1172 15:09:25 -2752.239008 13.5464 BFGS: 1173 15:09:25 -2752.311829 12.9267 BFGS: 1174 15:09:26 -2752.431653 12.1599 BFGS: 1175 15:09:28 -2752.630236 10.9981 BFGS: 1176 15:09:29 -2752.958610 9.2279 BFGS: 1177 15:09:29 -2753.451709 6.2522 BFGS: 1178 15:09:30 -2753.954083 3.1423 BFGS: 1179 15:09:30 -2754.192348 2.7883 BFGS: 1180 15:09:32 -2754.260119 2.8225 BFGS: 1181 15:09:32 -2754.268950 2.8235 BFGS: 1182 15:09:33 -2754.271217 2.7849 BFGS: 1183 15:09:34 -2754.272618 2.7668 BFGS: 1184 15:09:35 -2754.273280 2.7590 BFGS: 1185 15:09:36 -2754.273613 2.7588 BFGS: 1186 15:09:37 -2754.273747 2.7596 BFGS: 1187 15:09:37 -2754.273897 2.7619 BFGS: 1188 15:09:38 -2754.274025 2.7628 BFGS: 1189 15:09:39 -2754.274581 2.7646 BFGS: 1190 15:09:41 -2754.275762 2.7647 BFGS: 1191 15:09:42 -2754.279020 2.7608 BFGS: 1192 15:09:43 -2754.287070 2.7447 BFGS: 1193 15:09:44 -2754.307065 2.6967 BFGS: 1194 15:09:45 -2754.351963 2.5759 BFGS: 1195 15:09:46 -2754.437393 2.8611 BFGS: 1196 15:09:47 -2754.557337 2.3832 BFGS: 1197 15:09:48 -2754.642723 1.8310 BFGS: 1198 15:09:48 -2754.658260 1.8774 BFGS: 1199 15:09:49 -2754.659062 1.9237 BFGS: 1200 15:09:50 -2754.659243 1.9378 BFGS: 1201 15:09:51 -2754.659309 1.9352 BFGS: 1202 15:09:52 -2754.659328 1.9357 BFGS: 1203 15:09:53 -2754.659338 1.9374 BFGS: 1204 15:09:53 -2754.659339 1.9378 BFGS: 1205 15:09:53 -2754.659340 1.9390 BFGS: 1206 15:09:54 -2754.659340 1.9408 BFGS: 1207 15:09:55 -2754.658584 1.9577 BFGS: 1208 15:09:56 -2754.659340 1.9402 BFGS: 1209 15:09:57 -2754.659342 1.9398 BFGS: 1210 15:09:57 -2754.659342 1.9398 BFGS: 1211 15:09:59 -2754.659343 1.9399 BFGS: 1212 15:10:00 -2754.659346 1.9401 BFGS: 1213 15:10:01 -2754.659352 1.9404 BFGS: 1214 15:10:03 -2754.659368 1.9410 BFGS: 1215 15:10:04 -2754.659409 1.9420 BFGS: 1216 15:10:05 -2754.659516 1.9430 BFGS: 1217 15:10:06 -2754.659795 1.9435 BFGS: 1218 15:10:07 -2754.660518 1.9407 BFGS: 1219 15:10:08 -2754.662389 1.9264 BFGS: 1220 15:10:08 -2754.667174 1.8828 BFGS: 1221 15:10:09 -2754.677574 1.7655 BFGS: 1222 15:10:10 -2754.703160 1.4463 BFGS: 1223 15:10:11 -2754.742372 1.3517 BFGS: 1224 15:10:11 -2754.778241 0.8879 BFGS: 1225 15:10:12 -2754.794212 0.3367 BFGS: 1226 15:10:13 -2754.796351 0.3677 BFGS: 1227 15:10:14 -2754.796460 0.3660 BFGS: 1228 15:10:14 -2754.796477 0.3648 BFGS: 1229 15:10:15 -2754.796494 0.3616 BFGS: 1230 15:10:17 -2754.796496 0.3613 BFGS: 1231 15:10:18 -2754.796500 0.3603 BFGS: 1232 15:10:19 -2754.796505 0.3595 BFGS: 1233 15:10:20 -2754.796523 0.3574 BFGS: 1234 15:10:21 -2754.796564 0.3540 BFGS: 1235 15:10:22 -2754.796678 0.3473 BFGS: 1236 15:10:23 -2754.796964 0.3348 BFGS: 1237 15:10:25 -2754.797688 0.3506 BFGS: 1238 15:10:25 -2754.799274 0.3883 BFGS: 1239 15:10:26 -2754.802823 0.4039 BFGS: 1240 15:10:26 -2754.807391 0.3190 BFGS: 1241 15:10:27 -2754.810628 0.1690 BFGS: 1242 15:10:28 -2754.811466 0.0884 BFGS: 1243 15:10:29 -2754.811542 0.0877 BFGS: 1244 15:10:30 -2754.811544 0.0893 BFGS: 1245 15:10:30 -2754.811545 0.0896 BFGS: 1246 15:10:31 -2754.811546 0.0906 BFGS: 1247 15:10:32 -2754.811547 0.0910 BFGS: 1248 15:10:32 -2754.811552 0.0914 BFGS: 1249 15:10:33 -2754.811563 0.0903 BFGS: 1250 15:10:34 -2754.811589 0.0843 BFGS: 1251 15:10:35 -2754.811640 0.0673 BFGS: 1252 15:10:37 -2754.811712 0.0360 BFGS: 1253 15:10:38 -2754.811763 0.0165 BFGS: 1254 15:10:38 -2754.811777 0.0041 BFGS: 1255 15:10:39 -2754.811778 0.0010 BFGS: 1256 15:10:40 -2754.811778 0.0001 BFGS: 1257 15:10:41 -2754.811778 0.0000 BFGS: 1258 15:10:42 -2754.811778 0.0000 BFGS: 1259 15:10:43 -2754.811778 0.0000 BFGS: 1260 15:10:44 -2754.811778 0.0000 BFGS: 1261 15:10:44 -2754.811778 0.0000 BFGS: 1262 15:10:45 -2754.811778 0.0000 BFGS: 1263 15:10:46 -2754.811778 0.0000 BFGS: 1264 15:10:46 -2754.811778 0.0000 BFGS: 1265 15:10:48 -2754.811778 0.0000 BFGS: 1266 15:10:48 -2754.811778 0.0000 Minimization converged after 1266 steps. Maximum force component: 7.510382888081117e-09 eV/Angstrom Maximum stress component: 2.5793341931949194e-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', '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 = [[5.41045904e-01 2.56976557e-01 2.72335946e-01] [9.58954096e-01 7.43023443e-01 7.72335946e-01] [4.58954096e-01 7.56976557e-01 2.27664054e-01] [4.10459035e-02 2.43023443e-01 7.27664054e-01] [5.67269842e-01 4.86869089e-01 4.83641222e-01] [9.32730158e-01 5.13130911e-01 9.83641222e-01] [4.32730158e-01 9.86869089e-01 1.63587777e-02] [6.72698420e-02 1.31309109e-02 5.16358778e-01] [9.43901157e-01 6.09074043e-01 5.64732585e-01] [5.56098843e-01 3.90925957e-01 6.47325847e-02] [5.60988431e-02 1.09074043e-01 9.35267415e-01] [4.43901157e-01 8.90925957e-01 4.35267415e-01] [7.54770725e-02 6.13393959e-02 3.18626623e-01] [4.24522928e-01 9.38660604e-01 8.18626623e-01] [9.24522928e-01 5.61339396e-01 1.81373377e-01] [5.75477072e-01 4.38660604e-01 6.81373377e-01] [4.29295353e-01 4.95094166e-01 2.37100952e-01] [7.07046468e-02 5.04905834e-01 7.37100952e-01] [5.70704647e-01 9.95094166e-01 2.62899048e-01] [9.29295353e-01 4.90583388e-03 7.62899048e-01] [3.56321369e-01 3.67393752e-01 5.66348990e-01] [1.43678631e-01 6.32606248e-01 6.63489902e-02] [6.43678631e-01 8.67393752e-01 9.33651010e-01] [8.56321369e-01 1.32606248e-01 4.33651010e-01] [7.46723964e-01 6.12533724e-01 3.70049668e-01] [7.53276036e-01 3.87466276e-01 8.70049668e-01] [2.53276036e-01 1.12533724e-01 1.29950332e-01] [2.46723964e-01 8.87466276e-01 6.29950332e-01] [3.96237953e-01 2.80735883e-01 9.20704074e-01] [1.03762047e-01 7.19264117e-01 4.20704074e-01] [6.03762047e-01 7.80735883e-01 5.79295926e-01] [8.96237953e-01 2.19264117e-01 7.92959258e-02] [7.92741649e-01 3.81333923e-01 5.17191200e-01] [7.07258351e-01 6.18666077e-01 1.71911995e-02] [2.07258351e-01 8.81333923e-01 9.82808800e-01] [2.92741649e-01 1.18666077e-01 4.82808800e-01] [3.76125403e-01 5.93493691e-01 5.52078864e-01] [1.23874597e-01 4.06506309e-01 5.20788641e-02] [6.23874597e-01 9.34936908e-02 9.47921136e-01] [8.76125403e-01 9.06506309e-01 4.47921136e-01] [8.28065235e-02 5.00649882e-01 3.79716995e-01] [4.17193477e-01 4.99350118e-01 8.79716995e-01] [9.17193477e-01 6.49882369e-04 1.20283005e-01] [5.82806523e-01 9.99350118e-01 6.20283005e-01] [7.03394312e-01 5.76037216e-01 6.92312778e-01] [7.96605688e-01 4.23962784e-01 1.92312778e-01] [2.96605688e-01 7.60372161e-02 8.07687222e-01] [2.03394312e-01 9.23962784e-01 3.07687222e-01] [6.13970072e-01 2.09027955e-01 6.67586764e-01] [8.86029928e-01 7.90972045e-01 1.67586764e-01] [3.86029928e-01 7.09027955e-01 8.32413236e-01] [1.13970072e-01 2.90972045e-01 3.32413236e-01]] cellpar = Cell([3.376860757148099, 5.799842184643816, 3.803392854301679]) forces = [[-8.86674823e-10 -3.97787224e-10 3.61061856e-09] [ 8.86674823e-10 3.97787224e-10 3.61061856e-09] [ 8.86674823e-10 -3.97787224e-10 -3.61061856e-09] [-8.86674823e-10 3.97787224e-10 -3.61061856e-09] [-2.30160673e-09 9.04476741e-10 8.89639512e-10] [ 2.30160673e-09 -9.04476741e-10 8.89639512e-10] [ 2.30160673e-09 9.04476741e-10 -8.89639512e-10] [-2.30160673e-09 -9.04476741e-10 -8.89639512e-10] [-1.94329965e-09 -6.42596581e-10 -1.41670248e-09] [ 1.94329965e-09 6.42596581e-10 -1.41670248e-09] [ 1.94329965e-09 -6.42596581e-10 1.41670248e-09] [-1.94329965e-09 6.42596581e-10 1.41670248e-09] [ 8.15263961e-10 -8.38407596e-10 5.45941472e-10] [-8.15263961e-10 8.38407596e-10 5.45941472e-10] [-8.15263961e-10 -8.38407596e-10 -5.45941472e-10] [ 8.15263961e-10 8.38407596e-10 -5.45941472e-10] [-2.12594316e-09 2.25912291e-09 -7.33790463e-10] [ 2.12594316e-09 -2.25912291e-09 -7.33790463e-10] [ 2.12594316e-09 2.25912291e-09 7.33790463e-10] [-2.12594316e-09 -2.25912291e-09 7.33790463e-10] [-8.61590843e-10 1.11090751e-09 -3.67159104e-09] [ 8.61590843e-10 -1.11090751e-09 -3.67159104e-09] [ 8.61590843e-10 1.11090751e-09 3.67159104e-09] [-8.61590843e-10 -1.11090751e-09 3.67159104e-09] [ 8.01136567e-10 -4.11608165e-09 8.74178242e-10] [-8.01136567e-10 4.11608165e-09 8.74178242e-10] [-8.01136567e-10 -4.11608165e-09 -8.74178242e-10] [ 8.01136567e-10 4.11608165e-09 -8.74178242e-10] [ 3.80376447e-09 -7.09385972e-09 -4.13139416e-09] [-3.80376447e-09 7.09385972e-09 -4.13139416e-09] [-3.80376447e-09 -7.09385972e-09 4.13139416e-09] [ 3.80376447e-09 7.09385972e-09 4.13139416e-09] [ 1.66758216e-09 -7.18649501e-10 4.78849313e-09] [-1.66758216e-09 7.18649501e-10 4.78849313e-09] [-1.66758216e-09 -7.18649501e-10 -4.78849313e-09] [ 1.66758216e-09 7.18649501e-10 -4.78849313e-09] [ 5.06523589e-09 -1.96482064e-09 3.15420073e-09] [-5.06523589e-09 1.96482064e-09 3.15420073e-09] [-5.06523589e-09 -1.96482064e-09 -3.15420073e-09] [ 5.06523589e-09 1.96482064e-09 -3.15420073e-09] [ 5.31617106e-10 1.29670516e-10 2.20906982e-09] [-5.31617106e-10 -1.29670516e-10 2.20906982e-09] [-5.31617106e-10 1.29670516e-10 -2.20906982e-09] [ 5.31617106e-10 -1.29670516e-10 -2.20906982e-09] [-9.76354611e-11 -1.47480878e-09 -7.51038289e-09] [ 9.76354611e-11 1.47480878e-09 -7.51038289e-09] [ 9.76354611e-11 -1.47480878e-09 7.51038289e-09] [-9.76354611e-11 1.47480878e-09 7.51038289e-09] [ 1.63734872e-09 -1.23058999e-09 -5.75411423e-10] [-1.63734872e-09 1.23058999e-09 -5.75411423e-10] [-1.63734872e-09 -1.23058999e-09 5.75411423e-10] [ 1.63734872e-09 1.23058999e-09 5.75411423e-10]] stress = [ 2.15176125e-10 2.57933419e-10 -3.82500567e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -52.97714957850019 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0