element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB6C4D_mP48_14_e_6e_4e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.902', '2.2828037', '3.1697847', '106.5004', '0.00095907686', '0.7160573', '0.38730135', '0.10334064', '0.87065367', '0.51890656', '0.23984218', '0.57934962', '0.59611094', '0.56693925', '0.63558247', '0.54517726', '0.67858156', '0.78305177', '0.23141289', '0.79638903', '0.035717774', '0.28270649', '0.47750133', '0.97324556', '0.33475929', '0.12336', '0.76079115', '0.49740227', '0.36895001', '0.67286917', '0.57805761', '0.81783176', '0.81865338', '0.31143621', '0.74594112', '0.96545468', '0.34278928', '0.052576867', '0.58508906', '0.35608326'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O'] representative atom coordinates = [[0.22635638 0.7160573 0.61365773] [0.06552752 0.87065367 0.58443408] [0.0476203 0.57934962 0.64373124] [0.47658473 0.63558247 0.02176199] [0.21575578 0.78305177 0.44716867] [0.23097605 0.03571777 0.51368254] [0.80798275 0.97324556 0.14274204] [0.12855546 0.76079115 0.62595773] [0.21283479 0.67286917 0.7908924 ] [0.19495934 0.81865338 0.50639555] [0.06036256 0.96545468 0.40315184] [0.34041035 0.58508906 0.69649361]] spacegroup = 14 cell = [[11.8655, 0, 0], [0, 8.9075, 0], [-11.993466612463, 0, 3.8998991237883]] ========================================= Step Time Energy fmax BFGS: 0 12:23:33 -315.388749 109.9430 BFGS: 1 12:23:33 -340.698505 40.1049 BFGS: 2 12:23:33 -346.644638 50.7833 BFGS: 3 12:23:33 -350.288173 35.9399 BFGS: 4 12:23:34 -347.982962 25.4986 BFGS: 5 12:23:34 -355.154327 31.1581 BFGS: 6 12:23:34 -353.360191 26.4868 BFGS: 7 12:23:35 -354.226123 25.0106 BFGS: 8 12:23:35 -354.766129 15.5769 BFGS: 9 12:23:36 -348.939874 29.4907 BFGS: 10 12:23:37 -355.944415 24.6125 BFGS: 11 12:23:38 -354.158380 29.9759 BFGS: 12 12:23:38 -354.941092 34.1312 BFGS: 13 12:23:39 -354.933046 23.5814 BFGS: 14 12:23:39 -357.284842 20.5101 BFGS: 15 12:23:40 -359.222898 31.6782 BFGS: 16 12:23:41 -358.204277 39.9127 BFGS: 17 12:23:42 -366.401102 12.1498 BFGS: 18 12:23:43 -369.618773 11.5120 BFGS: 19 12:23:44 -372.656754 14.0155 BFGS: 20 12:23:45 -377.552053 14.8627 BFGS: 21 12:23:46 -383.246411 17.1735 BFGS: 22 12:23:46 -389.930268 19.6408 BFGS: 23 12:23:47 -397.259617 19.8729 BFGS: 24 12:23:48 -403.956179 13.5962 BFGS: 25 12:23:49 -409.873492 16.6110 BFGS: 26 12:23:51 -415.749999 20.2686 BFGS: 27 12:23:52 -420.960114 32.4979 BFGS: 28 12:23:53 -428.191061 35.8761 BFGS: 29 12:23:53 -435.538578 36.3530 BFGS: 30 12:23:54 -440.826315 46.8764 BFGS: 31 12:23:55 -449.828228 55.8570 BFGS: 32 12:23:56 -457.389172 51.0880 BFGS: 33 12:23:57 -474.759864 22.5378 BFGS: 34 12:23:58 -480.515215 13.9278 BFGS: 35 12:23:59 -484.298436 11.8597 BFGS: 36 12:24:00 -487.967182 13.4948 BFGS: 37 12:24:00 -491.506958 16.3088 BFGS: 38 12:24:01 -494.422554 18.6796 BFGS: 39 12:24:03 -497.035451 20.6326 BFGS: 40 12:24:04 -499.780667 22.7708 BFGS: 41 12:24:05 -502.225221 25.2222 BFGS: 42 12:24:06 -504.762212 25.3103 BFGS: 43 12:24:07 -507.254994 25.8134 BFGS: 44 12:24:08 -509.728462 26.2718 BFGS: 45 12:24:09 -512.227857 27.8445 BFGS: 46 12:24:10 -514.728232 29.5914 BFGS: 47 12:24:10 -518.097408 25.6758 BFGS: 48 12:24:11 -521.473442 26.6497 BFGS: 49 12:24:12 -524.842649 28.2722 BFGS: 50 12:24:13 -528.217209 29.8800 BFGS: 51 12:24:14 -531.610271 31.3666 BFGS: 52 12:24:14 -534.871132 32.4710 BFGS: 53 12:24:15 -538.072966 32.2145 BFGS: 54 12:24:16 -540.895750 32.7135 BFGS: 55 12:24:17 -543.857253 31.4069 BFGS: 56 12:24:18 -546.805298 31.1302 BFGS: 57 12:24:19 -549.949312 30.3567 BFGS: 58 12:24:19 -553.126105 29.7561 BFGS: 59 12:24:20 -556.328757 29.0225 BFGS: 60 12:24:21 -559.474683 28.3324 BFGS: 61 12:24:22 -562.595603 27.5416 BFGS: 62 12:24:23 -565.624243 26.8172 BFGS: 63 12:24:23 -568.601190 29.3614 BFGS: 64 12:24:24 -571.478566 32.1103 BFGS: 65 12:24:25 -574.407139 34.6252 BFGS: 66 12:24:26 -577.252285 35.9247 BFGS: 67 12:24:26 -579.880750 39.1731 BFGS: 68 12:24:27 -582.072410 35.4983 BFGS: 69 12:24:29 -584.556133 35.5172 BFGS: 70 12:24:30 -586.957835 35.2045 BFGS: 71 12:24:30 -589.063229 33.7732 BFGS: 72 12:24:31 -590.924700 33.2112 BFGS: 73 12:24:32 -592.724579 32.7179 BFGS: 74 12:24:33 -594.484822 32.2035 BFGS: 75 12:24:34 -596.241216 31.5832 BFGS: 76 12:24:35 -597.988533 30.9505 BFGS: 77 12:24:36 -599.725086 30.2910 BFGS: 78 12:24:37 -601.470504 29.5995 BFGS: 79 12:24:37 -603.185666 28.9764 BFGS: 80 12:24:39 -604.907575 28.2575 BFGS: 81 12:24:40 -606.596743 27.6501 BFGS: 82 12:24:40 -608.270858 26.9915 BFGS: 83 12:24:41 -609.929110 26.3873 BFGS: 84 12:24:42 -611.567404 25.7785 BFGS: 85 12:24:42 -613.192960 25.1937 BFGS: 86 12:24:43 -614.794182 24.6265 BFGS: 87 12:24:43 -616.375738 24.0691 BFGS: 88 12:24:44 -617.928696 23.5561 BFGS: 89 12:24:44 -619.455976 23.6999 BFGS: 90 12:24:45 -620.958581 25.4339 BFGS: 91 12:24:47 -622.429370 26.6268 BFGS: 92 12:24:48 -623.880604 28.3445 BFGS: 93 12:24:50 -625.305929 29.4973 BFGS: 94 12:24:51 -626.722186 31.0540 BFGS: 95 12:24:52 -628.123490 32.1272 BFGS: 96 12:24:53 -629.529482 33.4616 BFGS: 97 12:24:54 -630.930693 34.4211 BFGS: 98 12:24:54 -632.352281 35.5053 BFGS: 99 12:24:55 -633.779910 36.3670 BFGS: 100 12:24:56 -635.237994 37.1679 BFGS: 101 12:24:57 -636.723710 37.8994 BFGS: 102 12:24:58 -638.249856 38.4915 BFGS: 103 12:24:58 -639.817354 39.0267 BFGS: 104 12:24:59 -641.429768 39.4663 BFGS: 105 12:25:00 -643.093663 39.7986 BFGS: 106 12:25:01 -644.801090 40.1236 BFGS: 107 12:25:02 -646.559017 40.2724 BFGS: 108 12:25:02 -648.351147 40.5191 BFGS: 109 12:25:03 -650.192731 40.5095 BFGS: 110 12:25:04 -652.043796 40.7005 BFGS: 111 12:25:04 -653.935764 40.5913 BFGS: 112 12:25:05 -655.814986 40.8835 BFGS: 113 12:25:06 -657.724451 40.5818 BFGS: 114 12:25:07 -659.609878 40.5280 BFGS: 115 12:25:08 -661.522473 40.1092 BFGS: 116 12:25:08 -663.425320 39.9768 BFGS: 117 12:25:08 -665.359248 39.6512 BFGS: 118 12:25:09 -667.309019 39.3694 BFGS: 119 12:25:09 -669.300318 39.0373 BFGS: 120 12:25:11 -671.331011 38.6055 BFGS: 121 12:25:11 -673.404518 38.2079 BFGS: 122 12:25:12 -675.504809 37.5958 BFGS: 123 12:25:13 -677.615271 37.0658 BFGS: 124 12:25:14 -679.724071 36.2359 BFGS: 125 12:25:14 -681.803817 35.5843 BFGS: 126 12:25:15 -683.866100 34.5523 BFGS: 127 12:25:16 -685.898241 33.7867 BFGS: 128 12:25:17 -687.909681 32.5402 BFGS: 129 12:25:18 -689.898919 31.8752 BFGS: 130 12:25:19 -691.877270 31.7370 BFGS: 131 12:25:20 -693.852409 31.2483 BFGS: 132 12:25:22 -695.830100 31.0418 BFGS: 133 12:25:24 -697.804138 30.6052 BFGS: 134 12:25:25 -699.710294 30.4437 BFGS: 135 12:25:26 -701.571555 30.1631 BFGS: 136 12:25:27 -703.385727 30.0598 BFGS: 137 12:25:28 -705.166155 29.8858 BFGS: 138 12:25:29 -706.908643 29.8178 BFGS: 139 12:25:30 -708.616568 29.7026 BFGS: 140 12:25:32 -710.284079 29.6291 BFGS: 141 12:25:33 -711.914645 29.4814 BFGS: 142 12:25:34 -713.502741 29.3651 BFGS: 143 12:25:35 -715.050471 29.1264 BFGS: 144 12:25:36 -716.551889 28.9283 BFGS: 145 12:25:37 -718.006038 28.5633 BFGS: 146 12:25:38 -719.410696 28.2486 BFGS: 147 12:25:39 -720.765719 27.7671 BFGS: 148 12:25:40 -722.069320 27.3573 BFGS: 149 12:25:41 -723.323155 26.7947 BFGS: 150 12:25:42 -724.527814 26.3406 BFGS: 151 12:25:43 -725.685658 25.7487 BFGS: 152 12:25:44 -726.794444 25.2884 BFGS: 153 12:25:44 -727.851384 24.7094 BFGS: 154 12:25:45 -728.858400 24.2730 BFGS: 155 12:25:46 -729.825780 23.7310 BFGS: 156 12:25:47 -730.754706 23.3368 BFGS: 157 12:25:48 -731.654821 22.8387 BFGS: 158 12:25:48 -732.525586 22.4696 BFGS: 159 12:25:49 -733.376247 22.0112 BFGS: 160 12:25:51 -734.206621 21.6500 BFGS: 161 12:25:52 -735.023036 21.2171 BFGS: 162 12:25:54 -735.825114 20.8480 BFGS: 163 12:25:55 -736.617365 20.4179 BFGS: 164 12:25:55 -737.395746 20.0249 BFGS: 165 12:25:57 -738.132868 19.5525 BFGS: 166 12:25:58 -739.135517 19.4712 BFGS: 167 12:25:59 -740.007884 19.1716 BFGS: 168 12:26:00 -740.857231 18.8483 BFGS: 169 12:26:01 -741.698731 18.5372 BFGS: 170 12:26:02 -742.544724 18.2010 BFGS: 171 12:26:02 -743.431618 17.9064 BFGS: 172 12:26:03 -744.275724 17.5995 BFGS: 173 12:26:04 -745.152800 17.3391 BFGS: 174 12:26:06 -746.091635 17.1403 BFGS: 175 12:26:07 -747.060264 16.9588 BFGS: 176 12:26:07 -748.117554 16.7587 BFGS: 177 12:26:08 -749.137563 16.6202 BFGS: 178 12:26:10 -750.091540 16.5498 BFGS: 179 12:26:11 -751.430572 16.3589 BFGS: 180 12:26:12 -752.817501 16.3364 BFGS: 181 12:26:13 -754.389567 16.2921 BFGS: 182 12:26:14 -756.080314 16.3020 BFGS: 183 12:26:17 -757.926069 16.3528 BFGS: 184 12:26:17 -759.947211 16.4182 BFGS: 185 12:26:19 -762.144070 16.5515 BFGS: 186 12:26:20 -764.532925 16.6924 BFGS: 187 12:26:20 -767.186882 16.8987 BFGS: 188 12:26:21 -770.022200 17.0962 BFGS: 189 12:26:22 -773.185691 17.3695 BFGS: 190 12:26:24 -776.710983 18.2416 BFGS: 191 12:26:25 -780.724210 19.4004 BFGS: 192 12:26:26 -785.463875 20.7477 BFGS: 193 12:26:26 -792.157419 21.2853 BFGS: 194 12:26:27 -799.203673 19.9478 BFGS: 195 12:26:28 -802.325955 20.2888 BFGS: 196 12:26:29 -804.408675 20.2522 BFGS: 197 12:26:29 -806.251937 20.0900 BFGS: 198 12:26:31 -808.006121 19.8780 BFGS: 199 12:26:31 -809.701929 19.6348 BFGS: 200 12:26:32 -811.337091 19.3472 BFGS: 201 12:26:33 -812.968377 19.0473 BFGS: 202 12:26:34 -814.519340 18.7092 BFGS: 203 12:26:35 -816.106215 18.3449 BFGS: 204 12:26:36 -817.601268 17.9910 BFGS: 205 12:26:36 -819.134855 17.5598 BFGS: 206 12:26:37 -820.575990 17.1744 BFGS: 207 12:26:38 -822.053809 16.6900 BFGS: 208 12:26:39 -823.415961 16.2808 BFGS: 209 12:26:40 -824.797356 15.7674 BFGS: 210 12:26:42 -826.030241 15.3563 BFGS: 211 12:26:42 -827.256929 14.8605 BFGS: 212 12:26:43 -828.316773 14.5071 BFGS: 213 12:26:44 -829.341473 14.1347 BFGS: 214 12:26:44 -830.212402 13.9137 BFGS: 215 12:26:46 -831.040433 13.7130 BFGS: 216 12:26:47 -831.739090 13.6164 BFGS: 217 12:26:49 -832.406946 13.5298 BFGS: 218 12:26:50 -832.997053 13.5177 BFGS: 219 12:26:51 -833.563545 13.4795 BFGS: 220 12:26:52 -834.085632 13.5237 BFGS: 221 12:26:53 -834.592723 13.5005 BFGS: 222 12:26:54 -835.074994 13.5779 BFGS: 223 12:26:55 -835.544440 13.5669 BFGS: 224 12:26:56 -835.999138 13.6538 BFGS: 225 12:26:57 -836.445530 13.6427 BFGS: 226 12:26:58 -836.886312 13.7119 BFGS: 227 12:26:59 -837.317998 13.6966 BFGS: 228 12:26:59 -837.749446 13.7222 BFGS: 229 12:27:00 -838.172696 13.6768 BFGS: 230 12:27:01 -838.599857 13.6485 BFGS: 231 12:27:02 -839.020274 13.5501 BFGS: 232 12:27:03 -839.448428 13.4421 BFGS: 233 12:27:04 -839.872667 13.2743 BFGS: 234 12:27:05 -840.311175 13.0573 BFGS: 235 12:27:06 -840.749970 12.7830 BFGS: 236 12:27:06 -841.209123 12.4364 BFGS: 237 12:27:08 -841.674339 12.0339 BFGS: 238 12:27:09 -842.154658 11.5712 BFGS: 239 12:27:10 -842.635987 11.0997 BFGS: 240 12:27:11 -843.118414 10.5852 BFGS: 241 12:27:11 -843.600117 10.0695 BFGS: 242 12:27:12 -844.082158 9.5197 BFGS: 243 12:27:13 -844.562583 8.9664 BFGS: 244 12:27:15 -845.041704 8.3970 BFGS: 245 12:27:16 -845.516470 7.8290 BFGS: 246 12:27:17 -845.990741 7.3157 BFGS: 247 12:27:18 -846.460615 7.8749 BFGS: 248 12:27:19 -846.932892 8.4858 BFGS: 249 12:27:20 -847.394850 9.0050 BFGS: 250 12:27:21 -847.856219 9.5821 BFGS: 251 12:27:22 -848.308954 10.0576 BFGS: 252 12:27:22 -848.758233 10.6024 BFGS: 253 12:27:23 -849.200291 10.9980 BFGS: 254 12:27:25 -849.635311 11.5078 BFGS: 255 12:27:25 -850.064837 11.8014 BFGS: 256 12:27:26 -850.483971 12.2723 BFGS: 257 12:27:28 -850.899630 12.4764 BFGS: 258 12:27:29 -851.301990 12.8613 BFGS: 259 12:27:29 -851.701613 13.0088 BFGS: 260 12:27:31 -852.088585 13.2637 BFGS: 261 12:27:32 -852.472801 13.3565 BFGS: 262 12:27:33 -852.844397 13.4939 BFGS: 263 12:27:33 -853.213373 13.5345 BFGS: 264 12:27:34 -853.570853 13.6329 BFGS: 265 12:27:36 -853.926678 14.2555 BFGS: 266 12:27:37 -854.270790 14.7782 BFGS: 267 12:27:37 -854.615676 15.3276 BFGS: 268 12:27:38 -854.949847 15.7545 BFGS: 269 12:27:39 -855.286176 16.2201 BFGS: 270 12:27:40 -855.615630 16.5672 BFGS: 271 12:27:41 -855.948560 16.9519 BFGS: 272 12:27:41 -856.277987 17.2337 BFGS: 273 12:27:42 -856.610027 17.5257 BFGS: 274 12:27:42 -856.942611 17.7608 BFGS: 275 12:27:43 -857.277899 17.9776 BFGS: 276 12:27:44 -857.617052 18.1636 BFGS: 277 12:27:44 -857.957772 18.3176 BFGS: 278 12:27:45 -858.304931 18.4590 BFGS: 279 12:27:46 -858.653509 18.5672 BFGS: 280 12:27:47 -859.008916 18.6697 BFGS: 281 12:27:47 -859.365301 18.7351 BFGS: 282 12:27:48 -859.728495 18.8053 BFGS: 283 12:27:49 -860.091368 18.8504 BFGS: 284 12:27:49 -860.458151 18.8777 BFGS: 285 12:27:50 -860.824808 18.8931 BFGS: 286 12:27:50 -861.192874 18.8936 BFGS: 287 12:27:52 -861.560576 18.8810 BFGS: 288 12:27:52 -861.928681 18.8488 BFGS: 289 12:27:54 -862.297772 18.8099 BFGS: 290 12:27:54 -862.638977 18.6552 BFGS: 291 12:27:56 -863.210115 18.7728 BFGS: 292 12:27:56 -863.664404 18.6753 BFGS: 293 12:27:57 -864.100667 18.5332 BFGS: 294 12:27:57 -864.529178 18.3666 BFGS: 295 12:27:58 -864.951853 18.1800 BFGS: 296 12:27:59 -865.370383 17.9851 BFGS: 297 12:28:01 -865.782403 17.7656 BFGS: 298 12:28:03 -866.189210 17.5364 BFGS: 299 12:28:04 -866.588621 17.2995 BFGS: 300 12:28:04 -866.981715 17.0536 BFGS: 301 12:28:06 -867.368827 16.8092 BFGS: 302 12:28:07 -867.749858 16.5475 BFGS: 303 12:28:07 -868.124271 16.2857 BFGS: 304 12:28:09 -868.492453 16.0157 BFGS: 305 12:28:10 -868.853164 15.7549 BFGS: 306 12:28:11 -869.207679 15.4946 BFGS: 307 12:28:11 -869.557112 15.2325 BFGS: 308 12:28:12 -869.901736 14.9669 BFGS: 309 12:28:13 -870.241923 14.7067 BFGS: 310 12:28:13 -870.576777 14.4429 BFGS: 311 12:28:14 -870.907115 14.1928 BFGS: 312 12:28:15 -871.233759 14.0440 BFGS: 313 12:28:16 -871.557318 14.3220 BFGS: 314 12:28:16 -871.877262 14.5768 BFGS: 315 12:28:17 -872.193473 14.8390 BFGS: 316 12:28:18 -872.506790 15.0851 BFGS: 317 12:28:18 -872.817440 15.3350 BFGS: 318 12:28:19 -873.125454 15.5724 BFGS: 319 12:28:20 -873.430893 15.8126 BFGS: 320 12:28:20 -873.734254 16.0374 BFGS: 321 12:28:22 -874.035394 16.2643 BFGS: 322 12:28:22 -874.334432 16.4834 BFGS: 323 12:28:23 -874.631513 16.7008 BFGS: 324 12:28:24 -874.926869 16.9080 BFGS: 325 12:28:25 -875.220114 17.1140 BFGS: 326 12:28:26 -875.511403 17.3140 BFGS: 327 12:28:27 -875.801315 17.5148 BFGS: 328 12:28:27 -876.089407 17.7086 BFGS: 329 12:28:28 -876.376348 17.9007 BFGS: 330 12:28:30 -876.662245 18.0916 BFGS: 331 12:28:31 -876.947126 18.2802 BFGS: 332 12:28:32 -877.231161 18.4663 BFGS: 333 12:28:33 -877.513653 18.6502 BFGS: 334 12:28:34 -877.795177 18.8347 BFGS: 335 12:28:36 -878.076024 19.0168 BFGS: 336 12:28:37 -878.356446 19.1938 BFGS: 337 12:28:38 -878.636239 19.3767 BFGS: 338 12:28:39 -878.915832 19.5544 BFGS: 339 12:28:39 -879.195861 19.7322 BFGS: 340 12:28:41 -879.475253 19.9109 BFGS: 341 12:28:42 -879.754216 20.0906 BFGS: 342 12:28:44 -880.033092 20.2715 BFGS: 343 12:28:45 -880.313602 20.4524 BFGS: 344 12:28:45 -880.592619 20.6267 BFGS: 345 12:28:46 -880.871531 20.7995 BFGS: 346 12:28:47 -881.149749 20.9671 BFGS: 347 12:28:49 -881.428324 21.1363 BFGS: 348 12:28:51 -881.706748 21.2988 BFGS: 349 12:28:52 -881.986171 21.4617 BFGS: 350 12:28:52 -882.266128 21.6211 BFGS: 351 12:28:54 -882.547351 21.7859 BFGS: 352 12:28:55 -882.828852 21.9363 BFGS: 353 12:28:56 -883.113877 22.1082 BFGS: 354 12:28:57 -883.396574 22.2144 BFGS: 355 12:28:59 -883.679217 22.3208 BFGS: 356 12:29:00 -883.962598 22.4240 BFGS: 357 12:29:02 -884.244784 22.5314 BFGS: 358 12:29:02 -884.524728 22.6042 BFGS: 359 12:29:04 -884.788772 22.6054 BFGS: 360 12:29:04 -885.182431 23.1950 BFGS: 361 12:29:05 -885.553495 23.5646 BFGS: 362 12:29:06 -885.916486 23.8863 BFGS: 363 12:29:07 -886.275731 24.1780 BFGS: 364 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-2492.527535 5.5706 BFGS: 1358 12:56:06 -2492.600929 5.5290 BFGS: 1359 12:56:07 -2492.667540 5.4874 BFGS: 1360 12:56:09 -2492.726942 5.4464 BFGS: 1361 12:56:11 -2492.780116 5.4051 BFGS: 1362 12:56:13 -2492.827371 5.3642 BFGS: 1363 12:56:15 -2492.869434 5.3244 BFGS: 1364 12:56:16 -2492.906797 5.2844 BFGS: 1365 12:56:18 -2492.940119 5.2455 BFGS: 1366 12:56:19 -2492.969273 5.2065 BFGS: 1367 12:56:22 -2492.995410 5.1696 BFGS: 1368 12:56:24 -2493.018837 5.1346 BFGS: 1369 12:56:25 -2493.039866 5.1042 BFGS: 1370 12:56:27 -2493.058568 5.0754 BFGS: 1371 12:56:28 -2493.075749 5.0532 BFGS: 1372 12:56:30 -2493.091471 5.0317 BFGS: 1373 12:56:32 -2493.107521 5.0203 BFGS: 1374 12:56:34 -2493.124290 5.0073 BFGS: 1375 12:56:35 -2493.145125 5.0960 BFGS: 1376 12:56:36 -2493.169492 5.2743 BFGS: 1377 12:56:38 -2493.201889 5.4987 BFGS: 1378 12:56:40 -2493.239500 5.6533 BFGS: 1379 12:56:42 -2493.286391 5.8317 BFGS: 1380 12:56:42 -2493.340665 5.9683 BFGS: 1381 12:56:43 -2493.403887 6.0975 BFGS: 1382 12:56:44 -2493.475104 6.2055 BFGS: 1383 12:56:46 -2493.555041 6.2961 BFGS: 1384 12:56:48 -2493.641321 6.3687 BFGS: 1385 12:56:49 -2493.736344 6.4319 BFGS: 1386 12:56:51 -2493.838785 6.4748 BFGS: 1387 12:56:53 -2493.949698 6.5050 BFGS: 1388 12:56:56 -2494.068544 6.5242 BFGS: 1389 12:56:58 -2494.195345 6.5319 BFGS: 1390 12:57:00 -2494.330268 6.5231 BFGS: 1391 12:57:02 -2494.472703 6.5018 BFGS: 1392 12:57:04 -2494.625513 6.4738 BFGS: 1393 12:57:06 -2494.784827 6.4318 BFGS: 1394 12:57:07 -2494.953968 6.3632 BFGS: 1395 12:57:09 -2495.126892 6.3048 BFGS: 1396 12:57:11 -2495.318505 6.2040 BFGS: 1397 12:57:12 -2495.515316 6.1202 BFGS: 1398 12:57:14 -2495.726348 5.9780 BFGS: 1399 12:57:15 -2495.947499 5.8702 BFGS: 1400 12:57:16 -2496.164605 5.6761 BFGS: 1401 12:57:17 -2496.283548 5.5932 BFGS: 1402 12:57:18 -2496.327619 5.4710 BFGS: 1403 12:57:20 -2496.364544 5.2778 BFGS: 1404 12:57:21 -2496.395903 4.9943 BFGS: 1405 12:57:22 -2496.415234 4.6866 BFGS: 1406 12:57:23 -2496.421191 4.5129 BFGS: 1407 12:57:26 -2496.426543 4.4505 BFGS: 1408 12:57:27 -2496.435475 4.5994 BFGS: 1409 12:57:28 -2496.449495 4.7233 BFGS: 1410 12:57:29 -2496.464336 4.7737 BFGS: 1411 12:57:30 -2496.483529 4.8669 BFGS: 1412 12:57:31 -2496.507560 4.8354 BFGS: 1413 12:57:32 -2496.541551 4.7602 BFGS: 1414 12:57:34 -2496.583659 4.6363 BFGS: 1415 12:57:35 -2496.640574 4.4523 BFGS: 1416 12:57:36 -2496.706825 4.4116 BFGS: 1417 12:57:36 -2496.788811 4.3648 BFGS: 1418 12:57:38 -2496.881613 4.2823 BFGS: 1419 12:57:40 -2496.992735 4.1833 BFGS: 1420 12:57:42 -2497.112110 4.0464 BFGS: 1421 12:57:44 -2497.249669 3.8891 BFGS: 1422 12:57:46 -2497.387278 3.7003 BFGS: 1423 12:57:48 -2497.534313 3.5042 BFGS: 1424 12:57:49 -2497.666550 3.3015 BFGS: 1425 12:57:51 -2497.802259 3.3941 BFGS: 1426 12:57:52 -2497.917113 3.6333 BFGS: 1427 12:57:53 -2498.031373 3.8968 BFGS: 1428 12:57:54 -2498.125296 4.1258 BFGS: 1429 12:57:56 -2498.213099 4.3675 BFGS: 1430 12:57:57 -2498.282235 4.5740 BFGS: 1431 12:57:59 -2498.345511 4.7919 BFGS: 1432 12:58:00 -2498.391794 4.9712 BFGS: 1433 12:58:01 -2498.431299 5.1532 BFGS: 1434 12:58:02 -2498.457325 5.2938 BFGS: 1435 12:58:03 -2498.477941 5.4353 BFGS: 1436 12:58:03 -2498.489331 5.5193 BFGS: 1437 12:58:04 -2498.497126 5.6289 BFGS: 1438 12:58:05 -2498.504493 5.6344 BFGS: 1439 12:58:05 -2498.513911 5.5732 BFGS: 1440 12:58:07 -2498.523451 5.4900 BFGS: 1441 12:58:08 -2498.535496 5.3357 BFGS: 1442 12:58:10 -2498.553344 5.2148 BFGS: 1443 12:58:12 -2498.584940 5.0938 BFGS: 1444 12:58:14 -2498.636287 5.0154 BFGS: 1445 12:58:16 -2498.741085 5.0545 BFGS: 1446 12:58:18 -2498.868621 5.2169 BFGS: 1447 12:58:19 -2498.952627 5.2810 BFGS: 1448 12:58:21 -2499.034495 5.3044 BFGS: 1449 12:58:23 -2499.117236 5.2959 BFGS: 1450 12:58:25 -2499.201164 5.2667 BFGS: 1451 12:58:26 -2499.284882 5.2227 BFGS: 1452 12:58:26 -2499.369648 5.2129 BFGS: 1453 12:58:28 -2499.455503 5.2948 BFGS: 1454 12:58:30 -2499.542102 5.3447 BFGS: 1455 12:58:31 -2499.627588 5.3795 BFGS: 1456 12:58:33 -2499.712008 5.3788 BFGS: 1457 12:58:34 -2499.795283 5.3635 BFGS: 1458 12:58:36 -2499.876745 5.3199 BFGS: 1459 12:58:38 -2499.955186 5.2494 BFGS: 1460 12:58:40 -2500.027944 5.1837 BFGS: 1461 12:58:42 -2500.097582 5.0798 BFGS: 1462 12:58:45 -2500.160084 4.9701 BFGS: 1463 12:58:46 -2500.215210 4.8421 BFGS: 1464 12:58:49 -2500.260613 4.7185 BFGS: 1465 12:58:50 -2500.296342 4.5714 BFGS: 1466 12:58:51 -2500.320409 4.4280 BFGS: 1467 12:58:51 -2500.333224 4.2845 BFGS: 1468 12:58:52 -2500.335791 4.1973 BFGS: 1469 12:58:54 -2500.337700 4.1787 BFGS: 1470 12:58:55 -2500.338619 4.1305 BFGS: 1471 12:58:57 -2500.339337 4.0992 BFGS: 1472 12:58:58 -2500.339946 4.0684 BFGS: 1473 12:59:00 -2500.340475 4.0384 BFGS: 1474 12:59:01 -2500.341828 4.0047 BFGS: 1475 12:59:03 -2500.346869 3.8902 BFGS: 1476 12:59:04 -2500.356033 3.7809 BFGS: 1477 12:59:06 -2500.377640 3.5564 BFGS: 1478 12:59:08 -2500.426101 3.3099 BFGS: 1479 12:59:09 -2500.538615 3.2248 BFGS: 1480 12:59:11 -2500.744710 3.4518 BFGS: 1481 12:59:12 -2500.966443 3.7160 BFGS: 1482 12:59:14 -2501.239184 4.0217 BFGS: 1483 12:59:17 -2501.539267 4.1545 BFGS: 1484 12:59:17 -2501.875237 4.0906 BFGS: 1485 12:59:19 -2502.174352 3.7978 BFGS: 1486 12:59:20 -2502.377506 3.2542 BFGS: 1487 12:59:22 -2502.448307 2.5965 BFGS: 1488 12:59:24 -2502.458096 2.3851 BFGS: 1489 12:59:26 -2502.463556 2.2748 BFGS: 1490 12:59:27 -2502.465065 2.2942 BFGS: 1491 12:59:28 -2502.465904 2.2817 BFGS: 1492 12:59:31 -2502.466603 2.3274 BFGS: 1493 12:59:32 -2502.466836 2.3390 BFGS: 1494 12:59:35 -2502.467126 2.3472 BFGS: 1495 12:59:36 -2502.467300 2.3517 BFGS: 1496 12:59:37 -2502.467737 2.3406 BFGS: 1497 12:59:39 -2502.468423 2.3158 BFGS: 1498 12:59:40 -2502.469971 2.2851 BFGS: 1499 12:59:42 -2502.473362 2.2439 BFGS: 1500 12:59:43 -2502.480979 2.2091 BFGS: 1501 12:59:44 -2502.500288 2.1155 BFGS: 1502 12:59:46 -2502.543144 2.0119 BFGS: 1503 12:59:48 -2502.637108 2.3535 BFGS: 1504 12:59:50 -2502.801940 2.5241 BFGS: 1505 12:59:53 -2503.008523 2.2718 BFGS: 1506 12:59:54 -2503.138121 1.5164 BFGS: 1507 12:59:55 -2503.189316 0.6153 BFGS: 1508 12:59:57 -2503.195568 0.2711 BFGS: 1509 12:59:58 -2503.197774 0.1244 BFGS: 1510 12:59:59 -2503.198198 0.0503 BFGS: 1511 12:59:59 -2503.198280 0.0192 BFGS: 1512 13:00:01 -2503.198286 0.0083 BFGS: 1513 13:00:03 -2503.198287 0.0048 BFGS: 1514 13:00:05 -2503.198287 0.0015 BFGS: 1515 13:00:07 -2503.198287 0.0005 BFGS: 1516 13:00:10 -2503.198287 0.0003 BFGS: 1517 13:00:12 -2503.198287 0.0001 BFGS: 1518 13:00:14 -2503.198287 0.0000 BFGS: 1519 13:00:16 -2503.198287 0.0000 BFGS: 1520 13:00:17 -2503.198287 0.0000 BFGS: 1521 13:00:18 -2503.198287 0.0000 BFGS: 1522 13:00:20 -2503.198287 0.0000 BFGS: 1523 13:00:21 -2503.198287 0.0000 BFGS: 1524 13:00:23 -2503.198287 0.0000 BFGS: 1525 13:00:24 -2503.198287 0.0000 BFGS: 1526 13:00:24 -2503.198287 0.0000 BFGS: 1527 13:00:26 -2503.198287 0.0000 BFGS: 1528 13:00:27 -2503.198287 0.0000 BFGS: 1529 13:00:28 -2503.198287 0.0000 BFGS: 1530 13:00:30 -2503.198287 0.0000 Minimization converged after 1530 steps. Maximum force component: 9.105495765260143e-09 eV/Angstrom Maximum stress component: 9.513480257277864e-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', 'O', 'O', 'O', 'O'] basis = [[0.53213175 0.60340735 0.65126049] [0.46786825 0.10340735 0.84873951] [0.46786825 0.39659265 0.34873951] [0.53213175 0.89659265 0.15126049] [0.37779215 0.87142235 0.63139416] [0.62220785 0.37142235 0.86860584] [0.62220785 0.12857765 0.36860584] [0.37779215 0.62857765 0.13139416] [0.41792895 0.66737275 0.92485047] [0.58207105 0.16737275 0.57514953] [0.58207105 0.33262725 0.07514953] [0.41792895 0.83262725 0.42485047] [0.87409222 0.71732904 0.4140091 ] [0.12590778 0.21732904 0.0859909 ] [0.12590778 0.28267096 0.5859909 ] [0.87409222 0.78267096 0.9140091 ] [0.14611059 0.44891404 0.15928513] [0.85388941 0.94891404 0.34071487] [0.85388941 0.55108596 0.84071487] [0.14611059 0.05108596 0.65928513] [0.34129202 0.71112578 0.61269989] [0.65870798 0.21112578 0.88730011] [0.65870798 0.28887422 0.38730011] [0.34129202 0.78887422 0.11269989] [0.92999968 0.86403476 0.17892553] [0.07000032 0.36403476 0.32107447] [0.07000032 0.13596524 0.82107447] [0.92999968 0.63596524 0.67892553] [0.66571899 0.76084401 0.03393345] [0.33428101 0.26084401 0.46606655] [0.33428101 0.23915599 0.96606655] [0.66571899 0.73915599 0.53393345] [0.65128937 0.53384415 0.27758617] [0.34871063 0.03384415 0.22241383] [0.34871063 0.46615585 0.72241383] [0.65128937 0.96615585 0.77758617] [0.03004641 0.61868636 0.21191429] [0.96995359 0.11868636 0.28808571] [0.96995359 0.38131364 0.78808571] [0.03004641 0.88131364 0.71191429] [0.1517079 0.80871982 0.57013508] [0.8482921 0.30871982 0.92986492] [0.8482921 0.19128018 0.42986492] [0.1517079 0.69128018 0.07013508] [0.85258293 0.44170504 0.24413726] [0.14741707 0.94170504 0.25586274] [0.14741707 0.55829496 0.75586274] [0.85258293 0.05829496 0.74413726]] cellpar = Cell([[5.273698389331238, -6.095238039136244e-17, -1.8869138831428327], [-6.235126439961821e-18, 3.7143513205482224, 7.22210070345122e-18], [-3.220511851955936, 7.216642715877543e-17, 3.6173645285708145]]) forces = [[-1.16803972e-09 -9.06570118e-09 -3.66721594e-11] [ 1.16803972e-09 -9.06570118e-09 3.66721594e-11] [ 1.16803972e-09 9.06570118e-09 3.66721594e-11] [-1.16803972e-09 9.06570118e-09 -3.66721594e-11] [ 1.04832732e-09 -8.91778648e-10 2.74951786e-09] [-1.04832732e-09 -8.91778648e-10 -2.74951786e-09] [-1.04832732e-09 8.91778648e-10 -2.74951786e-09] [ 1.04832732e-09 8.91778648e-10 2.74951786e-09] [-1.64121684e-09 4.36896817e-09 7.12541585e-09] [ 1.64121684e-09 4.36896817e-09 -7.12541585e-09] [ 1.64121684e-09 -4.36896817e-09 -7.12541585e-09] [-1.64121684e-09 -4.36896817e-09 7.12541585e-09] [ 5.33452861e-09 3.14285333e-09 3.86931695e-09] [-5.33452861e-09 3.14285333e-09 -3.86931695e-09] [-5.33452861e-09 -3.14285333e-09 -3.86931695e-09] [ 5.33452861e-09 -3.14285333e-09 3.86931695e-09] [ 7.61729166e-10 -5.48323050e-09 6.34774784e-09] [-7.61729166e-10 -5.48323050e-09 -6.34774784e-09] [-7.61729166e-10 5.48323050e-09 -6.34774784e-09] [ 7.61729166e-10 5.48323050e-09 6.34774784e-09] [-1.21590479e-09 3.31493522e-09 3.63454947e-09] [ 1.21590479e-09 3.31493522e-09 -3.63454947e-09] [ 1.21590479e-09 -3.31493522e-09 -3.63454947e-09] [-1.21590479e-09 -3.31493522e-09 3.63454947e-09] [-3.59848534e-09 1.31374592e-09 4.44050253e-09] [ 3.59848534e-09 1.31374592e-09 -4.44050253e-09] [ 3.59848534e-09 -1.31374592e-09 -4.44050253e-09] [-3.59848534e-09 -1.31374592e-09 4.44050253e-09] [-2.34620297e-09 6.17544085e-09 -2.60131542e-09] [ 2.34620297e-09 6.17544085e-09 2.60131542e-09] [ 2.34620297e-09 -6.17544085e-09 2.60131542e-09] [-2.34620297e-09 -6.17544085e-09 -2.60131542e-09] [-9.10549577e-09 2.41611188e-09 7.26024348e-09] [ 9.10549577e-09 2.41611188e-09 -7.26024348e-09] [ 9.10549577e-09 -2.41611188e-09 -7.26024348e-09] [-9.10549577e-09 -2.41611188e-09 7.26024348e-09] [ 7.86366733e-09 -6.72876077e-09 -2.87321613e-09] [-7.86366733e-09 -6.72876077e-09 2.87321613e-09] [-7.86366733e-09 6.72876077e-09 2.87321613e-09] [ 7.86366733e-09 6.72876077e-09 -2.87321613e-09] [-2.01660883e-09 2.56776442e-09 -4.84617524e-09] [ 2.01660883e-09 2.56776442e-09 4.84617524e-09] [ 2.01660883e-09 -2.56776442e-09 4.84617524e-09] [-2.01660883e-09 -2.56776442e-09 -4.84617524e-09] [ 1.26378066e-09 6.80380484e-09 6.90388007e-10] [-1.26378066e-09 6.80380484e-09 -6.90388007e-10] [-1.26378066e-09 -6.80380484e-09 -6.90388007e-10] [ 1.26378066e-09 -6.80380484e-09 6.90388007e-10]] stress = [ 1.61257964e-10 -9.51348026e-10 6.79368254e-11 9.94101206e-28 3.40227811e-10 8.48904164e-28] energy per atom = -52.149964314352786 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0