element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A5B12C2D_oP40_31_3ab_2a5b_2a_a Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.1326', '0.78083728', '1.2367019', '0.86853391', '0.92895778', '0.35918358', '0.29646582', '0.35673205', '0.57537311', '0.47973659', '0.1981538', '0.47613595', '0.67432069', '0.86484426', '0.79266786', '0.51269057', '0.43629273', '0.87011172', '0.068548607', '0.17145821', '0.66920967', '0.43659056', '0.12694156', '0.24800369', '0.29690398', '0.29504415', '0.552706', '0.43072765', '0.17102249', '0.77524621', '0.54128992', '0.16671739', '0.78520608', '0.33641125', '0.1257514', '0.24405273', '0.57428643'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'O'] representative atom coordinates = [[0. 0.86853391 0.92895778] [0. 0.35918358 0.29646582] [0. 0.35673205 0.57537311] [0.17145821 0.66920967 0.43659056] [0. 0.47973659 0.1981538 ] [0. 0.47613595 0.67432069] [0.12694156 0.24800369 0.29690398] [0.29504415 0.552706 0.43072765] [0.17102249 0.77524621 0.54128992] [0.16671739 0.78520608 0.33641125] [0.1257514 0.24405273 0.57428643] [0. 0.86484426 0.79266786] [0. 0.51269057 0.43629273] [0. 0.87011172 0.06854861]] spacegroup = 31 cell = [[7.1326, 0, 0], [0, 5.5694, 0], [0, 0, 8.8209]] ========================================= Step Time Energy fmax BFGS: 0 13:57:43 -128.491505 614.2255 BFGS: 1 13:57:43 -183.069159 237.4831 BFGS: 2 13:57:44 -208.257554 169.1725 BFGS: 3 13:57:44 -220.961527 127.9767 BFGS: 4 13:57:44 -225.748486 102.1980 BFGS: 5 13:57:44 -235.769098 51.5305 BFGS: 6 13:57:44 -236.652135 33.4695 BFGS: 7 13:57:44 -239.159049 16.7737 BFGS: 8 13:57:44 -240.828960 9.8212 BFGS: 9 13:57:44 -239.203107 44.2863 BFGS: 10 13:57:44 -237.010547 41.2381 BFGS: 11 13:57:45 -240.266740 21.4315 BFGS: 12 13:57:45 -236.111788 23.7609 BFGS: 13 13:57:45 -241.138524 11.3880 BFGS: 14 13:57:45 -236.007895 54.4584 BFGS: 15 13:57:45 -241.709506 8.1453 BFGS: 16 13:57:45 -238.910935 23.8400 BFGS: 17 13:57:45 -242.516031 5.6495 BFGS: 18 13:57:45 -239.983227 16.7441 BFGS: 19 13:57:46 -243.274191 2.9891 BFGS: 20 13:57:46 -243.816442 3.4134 BFGS: 21 13:57:46 -244.843366 5.0901 BFGS: 22 13:57:47 -245.628498 9.8298 BFGS: 23 13:57:47 -247.913541 5.2218 BFGS: 24 13:57:47 -250.230537 6.1053 BFGS: 25 13:57:48 -251.915761 9.1696 BFGS: 26 13:57:48 -254.712453 8.0646 BFGS: 27 13:57:48 -257.885807 7.5947 BFGS: 28 13:57:48 -261.548691 9.5835 BFGS: 29 13:57:48 -265.843157 12.5148 BFGS: 30 13:57:48 -270.881978 15.4568 BFGS: 31 13:57:49 -276.301677 14.2725 BFGS: 32 13:57:49 -279.639391 11.8665 BFGS: 33 13:57:49 -285.891832 11.9088 BFGS: 34 13:57:49 -290.972974 20.9695 BFGS: 35 13:57:49 -295.349416 25.9293 BFGS: 36 13:57:50 -299.813885 30.2935 BFGS: 37 13:57:50 -304.218918 45.1053 BFGS: 38 13:57:50 -308.474725 64.1646 BFGS: 39 13:57:50 -311.708379 75.5597 BFGS: 40 13:57:50 -315.832318 85.0219 BFGS: 41 13:57:51 -319.438894 93.2170 BFGS: 42 13:57:51 -322.747949 102.0824 BFGS: 43 13:57:51 -326.886741 110.7115 BFGS: 44 13:57:51 -330.356227 122.1762 BFGS: 45 13:57:51 -339.705501 125.1768 BFGS: 46 13:57:52 -353.409128 119.6808 BFGS: 47 13:57:52 -369.183781 113.6905 BFGS: 48 13:57:52 -382.321690 107.6629 BFGS: 49 13:57:53 -397.615012 105.3347 BFGS: 50 13:57:53 -409.261406 115.8134 BFGS: 51 13:57:53 -418.694774 105.0690 BFGS: 52 13:57:54 -428.435729 102.1315 BFGS: 53 13:57:54 -437.252766 95.4673 BFGS: 54 13:57:54 -444.422093 96.2893 BFGS: 55 13:57:54 -450.979469 92.2208 BFGS: 56 13:57:55 -457.580344 87.8199 BFGS: 57 13:57:55 -464.601722 81.1233 BFGS: 58 13:57:55 -471.215671 75.2896 BFGS: 59 13:57:56 -480.039006 65.0047 BFGS: 60 13:57:56 -485.643867 62.8307 BFGS: 61 13:57:56 -495.777436 43.6415 BFGS: 62 13:57:56 -503.885861 45.6140 BFGS: 63 13:57:56 -501.010745 89.2845 BFGS: 64 13:57:57 -510.282535 37.0462 BFGS: 65 13:57:57 -517.621645 27.6181 BFGS: 66 13:57:57 -523.497706 26.9828 BFGS: 67 13:57:57 -530.147391 31.3898 BFGS: 68 13:57:57 -535.712657 35.9372 BFGS: 69 13:57:58 -540.945228 38.8991 BFGS: 70 13:57:58 -545.957694 42.5693 BFGS: 71 13:57:58 -551.734497 40.4089 BFGS: 72 13:57:58 -557.495597 39.4566 BFGS: 73 13:57:58 -563.140160 50.2861 BFGS: 74 13:57:59 -567.818788 62.3073 BFGS: 75 13:57:59 -570.333406 75.3306 BFGS: 76 13:57:59 -573.210387 43.9812 BFGS: 77 13:57:59 -577.074482 34.2366 BFGS: 78 13:57:59 -580.970991 32.7010 BFGS: 79 13:57:59 -584.521163 31.6833 BFGS: 80 13:57:59 -588.078406 31.3840 BFGS: 81 13:58:00 -591.641199 32.5993 BFGS: 82 13:58:00 -595.192045 34.1214 BFGS: 83 13:58:00 -598.764748 35.6856 BFGS: 84 13:58:00 -602.325808 37.3267 BFGS: 85 13:58:00 -605.860323 38.9195 BFGS: 86 13:58:00 -609.262668 40.5501 BFGS: 87 13:58:00 -612.466772 42.5813 BFGS: 88 13:58:01 -615.024937 43.0834 BFGS: 89 13:58:01 -617.347244 41.3305 BFGS: 90 13:58:01 -619.633077 46.3555 BFGS: 91 13:58:01 -621.845978 52.5383 BFGS: 92 13:58:01 -624.252704 59.0249 BFGS: 93 13:58:02 -626.650440 65.2730 BFGS: 94 13:58:02 -628.987245 71.3098 BFGS: 95 13:58:02 -631.126032 76.4738 BFGS: 96 13:58:02 -633.169377 80.0175 BFGS: 97 13:58:02 -635.233665 82.3792 BFGS: 98 13:58:02 -637.345618 82.4899 BFGS: 99 13:58:02 -639.431155 82.7572 BFGS: 100 13:58:02 -641.448853 81.2065 BFGS: 101 13:58:03 -643.482438 79.5315 BFGS: 102 13:58:03 -645.371332 76.8550 BFGS: 103 13:58:03 -647.113617 74.3689 BFGS: 104 13:58:03 -648.737120 71.0130 BFGS: 105 13:58:03 -650.363933 67.1826 BFGS: 106 13:58:04 -651.981535 62.8736 BFGS: 107 13:58:04 -653.645106 56.7521 BFGS: 108 13:58:04 -655.244104 51.7186 BFGS: 109 13:58:04 -656.732809 45.6881 BFGS: 110 13:58:04 -658.250661 40.3960 BFGS: 111 13:58:04 -659.720852 35.2454 BFGS: 112 13:58:04 -661.224468 30.2143 BFGS: 113 13:58:05 -662.706310 26.9760 BFGS: 114 13:58:05 -664.199660 27.8231 BFGS: 115 13:58:05 -665.670840 30.3795 BFGS: 116 13:58:05 -667.115905 34.2939 BFGS: 117 13:58:05 -668.528767 37.8562 BFGS: 118 13:58:05 -669.882337 40.8894 BFGS: 119 13:58:06 -671.192534 43.5641 BFGS: 120 13:58:06 -672.449927 45.8163 BFGS: 121 13:58:06 -673.708983 47.7849 BFGS: 122 13:58:06 -674.983078 49.4050 BFGS: 123 13:58:07 -676.331388 50.7123 BFGS: 124 13:58:07 -677.740128 51.6402 BFGS: 125 13:58:07 -679.217536 52.0462 BFGS: 126 13:58:07 -680.714350 52.2293 BFGS: 127 13:58:08 -682.218073 51.1384 BFGS: 128 13:58:08 -683.645386 50.8066 BFGS: 129 13:58:08 -684.930369 47.6814 BFGS: 130 13:58:08 -686.081463 45.6590 BFGS: 131 13:58:09 -687.314129 42.1343 BFGS: 132 13:58:09 -688.539758 38.7791 BFGS: 133 13:58:09 -689.801791 37.2696 BFGS: 134 13:58:09 -690.937112 35.8571 BFGS: 135 13:58:10 -692.053750 34.9073 BFGS: 136 13:58:10 -693.080316 32.2651 BFGS: 137 13:58:10 -693.893569 29.2632 BFGS: 138 13:58:10 -694.576292 26.5197 BFGS: 139 13:58:11 -695.139014 23.7684 BFGS: 140 13:58:11 -695.651339 21.6773 BFGS: 141 13:58:11 -696.128604 20.0337 BFGS: 142 13:58:12 -696.590864 18.8903 BFGS: 143 13:58:12 -697.046426 18.2982 BFGS: 144 13:58:12 -697.492085 18.0450 BFGS: 145 13:58:12 -697.932616 18.3221 BFGS: 146 13:58:13 -698.357872 18.7082 BFGS: 147 13:58:13 -698.774175 19.5206 BFGS: 148 13:58:14 -699.170490 20.1772 BFGS: 149 13:58:14 -699.555054 21.1093 BFGS: 150 13:58:14 -699.920336 21.7344 BFGS: 151 13:58:15 -700.272735 22.4726 BFGS: 152 13:58:15 -700.610648 22.8929 BFGS: 153 13:58:15 -700.935089 23.3077 BFGS: 154 13:58:16 -701.250715 23.4614 BFGS: 155 13:58:16 -701.552054 23.5536 BFGS: 156 13:58:16 -701.849742 23.4624 BFGS: 157 13:58:17 -702.131408 23.2866 BFGS: 158 13:58:17 -702.412169 23.0058 BFGS: 159 13:58:17 -702.678664 22.6466 BFGS: 160 13:58:18 -702.942817 22.2163 BFGS: 161 13:58:18 -703.197037 21.7256 BFGS: 162 13:58:18 -703.447106 21.1972 BFGS: 163 13:58:19 -703.689578 20.6384 BFGS: 164 13:58:19 -703.927344 20.0596 BFGS: 165 13:58:19 -704.158841 19.4733 BFGS: 166 13:58:20 -704.385763 18.8797 BFGS: 167 13:58:20 -704.607341 18.2938 BFGS: 168 13:58:20 -704.824747 17.7093 BFGS: 169 13:58:21 -705.037536 17.1419 BFGS: 170 13:58:21 -705.246631 16.5819 BFGS: 171 13:58:21 -705.451692 16.0447 BFGS: 172 13:58:22 -705.653640 15.5183 BFGS: 173 13:58:22 -705.851836 15.0335 BFGS: 174 13:58:22 -706.047053 14.5552 BFGS: 175 13:58:22 -706.239414 14.1017 BFGS: 176 13:58:23 -706.429646 13.6609 BFGS: 177 13:58:23 -706.617205 13.2566 BFGS: 178 13:58:23 -706.802670 12.8583 BFGS: 179 13:58:23 -706.985424 12.4936 BFGS: 180 13:58:23 -707.166468 12.1368 BFGS: 181 13:58:23 -707.344765 11.8149 BFGS: 182 13:58:24 -707.521740 11.4996 BFGS: 183 13:58:24 -707.695885 11.2204 BFGS: 184 13:58:24 -707.868899 10.9518 BFGS: 185 13:58:24 -708.039419 10.7135 BFGS: 186 13:58:25 -708.208997 10.4762 BFGS: 187 13:58:25 -708.375902 10.2835 BFGS: 188 13:58:26 -708.542227 10.0921 BFGS: 189 13:58:26 -708.706132 9.9253 BFGS: 190 13:58:26 -708.869214 9.7718 BFGS: 191 13:58:26 -709.030429 9.6412 BFGS: 192 13:58:27 -709.191264 9.5263 BFGS: 193 13:58:27 -709.349844 9.4265 BFGS: 194 13:58:28 -709.507978 9.3414 BFGS: 195 13:58:28 -709.664795 9.2726 BFGS: 196 13:58:28 -709.820442 9.2193 BFGS: 197 13:58:29 -709.974671 9.3075 BFGS: 198 13:58:29 -710.128487 9.6325 BFGS: 199 13:58:29 -710.280901 9.9747 BFGS: 200 13:58:29 -710.432710 10.3118 BFGS: 201 13:58:30 -710.583555 10.6573 BFGS: 202 13:58:30 -710.733722 11.0019 BFGS: 203 13:58:30 -710.883080 11.3527 BFGS: 204 13:58:31 -711.031793 11.7088 BFGS: 205 13:58:31 -711.179811 12.0633 BFGS: 206 13:58:31 -711.327188 12.4228 BFGS: 207 13:58:32 -711.474068 12.7826 BFGS: 208 13:58:32 -711.620380 13.1466 BFGS: 209 13:58:32 -711.766388 13.5179 BFGS: 210 13:58:33 -711.911441 13.8896 BFGS: 211 13:58:33 -712.056361 14.2602 BFGS: 212 13:58:33 -712.200971 14.6348 BFGS: 213 13:58:34 -712.345355 15.0100 BFGS: 214 13:58:34 -712.489491 15.3927 BFGS: 215 13:58:34 -712.633117 15.7705 BFGS: 216 13:58:35 -712.776688 16.1582 BFGS: 217 13:58:35 -712.920270 16.5392 BFGS: 218 13:58:36 -713.063376 16.9313 BFGS: 219 13:58:36 -713.206909 17.3207 BFGS: 220 13:58:36 -713.350182 17.7201 BFGS: 221 13:58:37 -713.493958 18.1163 BFGS: 222 13:58:37 -713.638075 18.5166 BFGS: 223 13:58:37 -713.782703 18.9171 BFGS: 224 13:58:38 -713.927845 19.3225 BFGS: 225 13:58:38 -714.073332 19.7287 BFGS: 226 13:58:39 -714.219346 20.1412 BFGS: 227 13:58:39 -714.366270 20.5531 BFGS: 228 13:58:39 -714.513881 20.9724 BFGS: 229 13:58:39 -714.662464 21.3917 BFGS: 230 13:58:40 -714.811971 21.8227 BFGS: 231 13:58:40 -714.961302 22.2570 BFGS: 232 13:58:41 -715.111277 22.6994 BFGS: 233 13:58:41 -715.261780 23.1507 BFGS: 234 13:58:41 -715.412820 23.6115 BFGS: 235 13:58:42 -715.564623 24.0896 BFGS: 236 13:58:42 -715.717535 24.5726 BFGS: 237 13:58:42 -715.871321 25.0698 BFGS: 238 13:58:43 -716.025440 25.5784 BFGS: 239 13:58:43 -716.180191 26.1087 BFGS: 240 13:58:43 -716.336113 26.6566 BFGS: 241 13:58:44 -716.492689 27.2353 BFGS: 242 13:58:44 -716.649986 27.8431 BFGS: 243 13:58:44 -716.806616 28.5072 BFGS: 244 13:58:45 -716.960610 29.2167 BFGS: 245 13:58:45 -717.122461 29.8244 BFGS: 246 13:58:46 -717.280550 30.4885 BFGS: 247 13:58:46 -717.443334 31.0564 BFGS: 248 13:58:46 -717.601848 31.6830 BFGS: 249 13:58:47 -717.763027 32.2496 BFGS: 250 13:58:47 -717.921099 32.8476 BFGS: 251 13:58:48 -718.080262 33.4078 BFGS: 252 13:58:48 -718.237405 33.9837 BFGS: 253 13:58:48 -718.394357 34.5451 BFGS: 254 13:58:48 -718.550043 35.1108 BFGS: 255 13:58:49 -718.705299 35.6710 BFGS: 256 13:58:49 -718.859441 36.2317 BFGS: 257 13:58:50 -719.013344 36.7892 BFGS: 258 13:58:50 -719.166557 37.3479 BFGS: 259 13:58:50 -719.319401 37.9053 BFGS: 260 13:58:51 -719.471950 38.4629 BFGS: 261 13:58:51 -719.623761 39.0232 BFGS: 262 13:58:52 -719.775611 39.5799 BFGS: 263 13:58:52 -719.926262 40.1450 BFGS: 264 13:58:52 -720.078347 40.6973 BFGS: 265 13:58:53 -720.230317 41.2572 BFGS: 266 13:58:53 -720.382751 41.8113 BFGS: 267 13:58:53 -720.535355 42.3656 BFGS: 268 13:58:54 -720.687942 42.9178 BFGS: 269 13:58:54 -720.842165 43.4657 BFGS: 270 13:58:54 -720.992587 43.9975 BFGS: 271 13:58:55 -721.138084 44.5119 BFGS: 272 13:58:55 -721.289220 45.0246 BFGS: 273 13:58:56 -721.432954 45.5235 BFGS: 274 13:58:56 -721.587578 46.0386 BFGS: 275 13:58:57 -721.725425 46.4943 BFGS: 276 13:58:57 -721.860206 46.9133 BFGS: 277 13:58:58 -721.994583 47.3311 BFGS: 278 13:58:58 -722.107914 47.6517 BFGS: 279 13:58:58 -722.215365 47.9337 BFGS: 280 13:58:59 -722.324952 48.2205 BFGS: 281 13:58:59 -722.431337 48.4846 BFGS: 282 13:58:59 -722.553685 48.8041 BFGS: 283 13:59:00 -722.661533 49.0443 BFGS: 284 13:59:00 -722.778151 49.3438 BFGS: 285 13:59:00 -722.898849 49.6631 BFGS: 286 13:59:01 -723.033381 50.0259 BFGS: 287 13:59:01 -723.189794 50.4458 BFGS: 288 13:59:01 -723.373874 50.9443 BFGS: 289 13:59:02 -723.564999 51.4577 BFGS: 290 13:59:02 -723.762308 51.9717 BFGS: 291 13:59:02 -723.967799 52.4807 BFGS: 292 13:59:03 -724.181444 52.9867 BFGS: 293 13:59:03 -724.407267 53.4761 BFGS: 294 13:59:03 -724.643642 53.9624 BFGS: 295 13:59:04 -724.892669 54.4300 BFGS: 296 13:59:04 -725.156102 54.8816 BFGS: 297 13:59:05 -725.434194 55.3136 BFGS: 298 13:59:05 -725.728441 55.7243 BFGS: 299 13:59:05 -726.037014 56.1215 BFGS: 300 13:59:05 -726.361378 56.5010 BFGS: 301 13:59:06 -726.700978 56.8641 BFGS: 302 13:59:06 -727.056782 57.2090 BFGS: 303 13:59:07 -727.427250 57.5413 BFGS: 304 13:59:07 -727.811742 57.8517 BFGS: 305 13:59:07 -728.202336 58.1773 BFGS: 306 13:59:08 -728.596250 58.5067 BFGS: 307 13:59:08 -728.987875 58.8503 BFGS: 308 13:59:08 -729.371893 59.2250 BFGS: 309 13:59:08 -729.742652 59.5994 BFGS: 310 13:59:09 -730.098765 60.0101 BFGS: 311 13:59:09 -730.444712 60.4407 BFGS: 312 13:59:10 -730.781593 60.8871 BFGS: 313 13:59:10 -731.110482 61.3488 BFGS: 314 13:59:10 -731.432293 61.8206 BFGS: 315 13:59:11 -731.747160 62.3052 BFGS: 316 13:59:11 -732.055875 62.7947 BFGS: 317 13:59:11 -732.359007 63.2977 BFGS: 318 13:59:12 -732.657496 63.8082 BFGS: 319 13:59:12 -732.951523 64.3249 BFGS: 320 13:59:12 -733.241743 64.8466 BFGS: 321 13:59:13 -733.528599 65.3758 BFGS: 322 13:59:13 -733.812594 65.9083 BFGS: 323 13:59:14 -734.094181 66.4450 BFGS: 324 13:59:14 -734.373502 66.9864 BFGS: 325 13:59:14 -734.651079 67.5306 BFGS: 326 13:59:14 -734.927042 68.0780 BFGS: 327 13:59:15 -735.201747 68.6285 BFGS: 328 13:59:15 -735.475422 69.1829 BFGS: 329 13:59:15 -735.748327 69.7397 BFGS: 330 13:59:16 -736.020180 70.3038 BFGS: 331 13:59:16 -736.291398 70.8710 BFGS: 332 13:59:17 -736.562580 71.4516 BFGS: 333 13:59:17 -736.833554 72.0283 BFGS: 334 13:59:17 -737.104926 72.6110 BFGS: 335 13:59:17 -737.376121 73.1922 BFGS: 336 13:59:18 -737.647423 73.7773 BFGS: 337 13:59:18 -737.919286 74.3620 BFGS: 338 13:59:18 -738.191260 74.9513 BFGS: 339 13:59:19 -738.463911 75.5402 BFGS: 340 13:59:19 -738.736739 76.1343 BFGS: 341 13:59:19 -739.010300 76.7289 BFGS: 342 13:59:20 -739.283985 77.3303 BFGS: 343 13:59:20 -739.558776 77.9266 BFGS: 344 13:59:20 -739.833803 78.5343 BFGS: 345 13:59:21 -740.109875 79.1384 BFGS: 346 13:59:21 -740.386817 79.7447 BFGS: 347 13:59:21 -740.663877 80.3618 BFGS: 348 13:59:21 -740.941702 80.9795 BFGS: 349 13:59:22 -741.220763 81.5980 BFGS: 350 13:59:22 -741.500074 82.2224 BFGS: 351 13:59:22 -741.780798 82.8422 BFGS: 352 13:59:23 -742.061812 83.4743 BFGS: 353 13:59:23 -742.344320 84.0956 BFGS: 354 13:59:24 -742.627187 84.7236 BFGS: 355 13:59:24 -742.911509 85.3460 BFGS: 356 13:59:24 -743.196110 85.9732 BFGS: 357 13:59:25 -743.482410 86.5964 BFGS: 358 13:59:25 -743.768573 87.2255 BFGS: 359 13:59:25 -744.056513 87.8502 BFGS: 360 13:59:25 -744.344651 88.4727 BFGS: 361 13:59:26 -744.634263 89.1044 BFGS: 362 13:59:26 -744.924661 89.7268 BFGS: 363 13:59:26 -745.215057 90.3625 BFGS: 364 13:59:26 -745.507150 90.9689 BFGS: 365 13:59:27 -745.799447 91.5994 BFGS: 366 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-1638.271717 12.5986 BFGS: 996 14:04:08 -1638.344890 12.2285 BFGS: 997 14:04:08 -1638.530180 11.0791 BFGS: 998 14:04:09 -1638.813007 12.9881 BFGS: 999 14:04:09 -1639.369712 13.7366 BFGS: 1000 14:04:10 -1640.217214 14.2200 BFGS: 1001 14:04:10 -1641.208827 12.2332 BFGS: 1002 14:04:10 -1641.862027 7.5898 BFGS: 1003 14:04:11 -1642.125061 3.9393 BFGS: 1004 14:04:12 -1642.188007 2.9252 BFGS: 1005 14:04:12 -1642.203252 2.7699 BFGS: 1006 14:04:12 -1642.207787 2.7727 BFGS: 1007 14:04:13 -1642.210967 2.7471 BFGS: 1008 14:04:13 -1642.215655 2.7747 BFGS: 1009 14:04:14 -1642.225885 2.8034 BFGS: 1010 14:04:14 -1642.250671 3.0972 BFGS: 1011 14:04:15 -1642.303844 3.6808 BFGS: 1012 14:04:15 -1642.397520 3.9618 BFGS: 1013 14:04:16 -1642.500737 3.3751 BFGS: 1014 14:04:16 -1642.553882 1.7046 BFGS: 1015 14:04:16 -1642.566095 0.8443 BFGS: 1016 14:04:17 -1642.568401 0.7771 BFGS: 1017 14:04:17 -1642.569365 0.7532 BFGS: 1018 14:04:18 -1642.569987 0.7314 BFGS: 1019 14:04:18 -1642.570201 0.7516 BFGS: 1020 14:04:18 -1642.570443 0.9161 BFGS: 1021 14:04:19 -1642.570485 0.9167 BFGS: 1022 14:04:19 -1642.570602 0.9382 BFGS: 1023 14:04:20 -1642.570783 0.9592 BFGS: 1024 14:04:20 -1642.571297 1.0084 BFGS: 1025 14:04:21 -1642.572492 1.0925 BFGS: 1026 14:04:21 -1642.575487 1.2187 BFGS: 1027 14:04:22 -1642.582154 1.3858 BFGS: 1028 14:04:22 -1642.596667 1.5141 BFGS: 1029 14:04:22 -1642.617865 1.4168 BFGS: 1030 14:04:23 -1642.635317 0.9505 BFGS: 1031 14:04:23 -1642.642041 0.5388 BFGS: 1032 14:04:24 -1642.643312 0.4852 BFGS: 1033 14:04:24 -1642.643386 0.4750 BFGS: 1034 14:04:25 -1642.643395 0.4717 BFGS: 1035 14:04:25 -1642.643403 0.4712 BFGS: 1036 14:04:26 -1642.643412 0.4701 BFGS: 1037 14:04:27 -1642.643432 0.4692 BFGS: 1038 14:04:27 -1642.643481 0.4683 BFGS: 1039 14:04:28 -1642.643606 0.4695 BFGS: 1040 14:04:29 -1642.643924 0.4838 BFGS: 1041 14:04:29 -1642.644726 0.5240 BFGS: 1042 14:04:30 -1642.646660 0.5887 BFGS: 1043 14:04:31 -1642.650821 0.7070 BFGS: 1044 14:04:31 -1642.657687 0.7313 BFGS: 1045 14:04:31 -1642.664371 0.5514 BFGS: 1046 14:04:32 -1642.667064 0.2117 BFGS: 1047 14:04:33 -1642.667505 0.1210 BFGS: 1048 14:04:34 -1642.667529 0.1079 BFGS: 1049 14:04:34 -1642.667536 0.1046 BFGS: 1050 14:04:35 -1642.667541 0.1019 BFGS: 1051 14:04:35 -1642.667542 0.1017 BFGS: 1052 14:04:36 -1642.667542 0.1017 BFGS: 1053 14:04:37 -1642.667542 0.1016 BFGS: 1054 14:04:37 -1642.667542 0.1011 BFGS: 1055 14:04:38 -1642.667543 0.1005 BFGS: 1056 14:04:38 -1642.667543 0.0991 BFGS: 1057 14:04:39 -1642.667546 0.0970 BFGS: 1058 14:04:40 -1642.667551 0.0931 BFGS: 1059 14:04:40 -1642.667564 0.0874 BFGS: 1060 14:04:41 -1642.667596 0.1064 BFGS: 1061 14:04:42 -1642.667662 0.1348 BFGS: 1062 14:04:43 -1642.667759 0.1363 BFGS: 1063 14:04:43 -1642.667839 0.0959 BFGS: 1064 14:04:44 -1642.667865 0.0403 BFGS: 1065 14:04:45 -1642.667868 0.0460 BFGS: 1066 14:04:45 -1642.667869 0.0473 BFGS: 1067 14:04:46 -1642.667869 0.0487 BFGS: 1068 14:04:46 -1642.667869 0.0488 BFGS: 1069 14:04:47 -1642.667869 0.0500 BFGS: 1070 14:04:47 -1642.667869 0.0509 BFGS: 1071 14:04:48 -1642.667870 0.0527 BFGS: 1072 14:04:49 -1642.667872 0.0552 BFGS: 1073 14:04:49 -1642.667878 0.0586 BFGS: 1074 14:04:50 -1642.667890 0.0730 BFGS: 1075 14:04:50 -1642.667919 0.1108 BFGS: 1076 14:04:51 -1642.667972 0.1375 BFGS: 1077 14:04:51 -1642.668033 0.1154 BFGS: 1078 14:04:51 -1642.668067 0.0498 BFGS: 1079 14:04:52 -1642.668073 0.0078 BFGS: 1080 14:04:53 -1642.668074 0.0003 BFGS: 1081 14:04:53 -1642.668074 0.0001 BFGS: 1082 14:04:54 -1642.668074 0.0000 BFGS: 1083 14:04:54 -1642.668074 0.0000 BFGS: 1084 14:04:55 -1642.668074 0.0000 BFGS: 1085 14:04:55 -1642.668074 0.0000 BFGS: 1086 14:04:56 -1642.668074 0.0000 BFGS: 1087 14:04:56 -1642.668074 0.0000 BFGS: 1088 14:04:57 -1642.668074 0.0000 BFGS: 1089 14:04:57 -1642.668074 0.0000 Minimization converged after 1089 steps. Maximum force component: 5.707630962477339e-09 eV/Angstrom Maximum stress component: 6.279739881545771e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', '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', 'O', 'O'] basis = [[0.00000000e+00 8.52564979e-01 8.73888475e-01] [5.00000000e-01 1.47435021e-01 3.73888475e-01] [6.90253292e-31 1.00064691e-01 9.20109755e-01] [5.00000000e-01 8.99935309e-01 4.20109755e-01] [2.18477493e-30 4.82130951e-01 6.72821030e-01] [5.00000000e-01 5.17869049e-01 1.72821030e-01] [2.50576363e-01 6.85213765e-01 5.12175527e-01] [2.49423637e-01 3.14786235e-01 1.21755271e-02] [7.50576363e-01 3.14786235e-01 1.21755271e-02] [7.49423637e-01 6.85213765e-01 5.12175527e-01] [7.54964538e-31 3.94159857e-01 2.98652020e-01] [5.00000000e-01 6.05840143e-01 7.98652020e-01] [0.00000000e+00 8.19086326e-01 4.64519524e-01] [5.00000000e-01 1.80913674e-01 9.64519524e-01] [3.86105478e-01 3.27102826e-01 4.14673089e-01] [1.13894522e-01 6.72897174e-01 9.14673089e-01] [8.86105478e-01 6.72897174e-01 9.14673089e-01] [6.13894522e-01 3.27102826e-01 4.14673089e-01] [2.42594864e-01 3.51099633e-01 5.93243010e-01] [2.57405136e-01 6.48900367e-01 9.32430098e-02] [7.42594864e-01 6.48900367e-01 9.32430098e-02] [7.57405136e-01 3.51099633e-01 5.93243010e-01] [1.23633762e-01 8.21741594e-01 2.61060498e-01] [3.76366238e-01 1.78258406e-01 7.61060498e-01] [6.23633762e-01 1.78258406e-01 7.61060498e-01] [8.76366238e-01 8.21741594e-01 2.61060498e-01] [2.23369893e-01 4.03644958e-01 3.78562286e-01] [2.76630107e-01 5.96355042e-01 8.78562286e-01] [7.23369893e-01 5.96355042e-01 8.78562286e-01] [7.76630107e-01 4.03644958e-01 3.78562286e-01] [3.87853951e-01 2.74318507e-01 6.36737823e-01] [1.12146049e-01 7.25681493e-01 1.36737823e-01] [8.87853951e-01 7.25681493e-01 1.36737823e-01] [6.12146049e-01 2.74318507e-01 6.36737823e-01] [0.00000000e+00 9.87826407e-01 4.02658319e-01] [5.00000000e-01 1.21735932e-02 9.02658319e-01] [0.00000000e+00 2.37564690e-01 4.74184618e-01] [5.00000000e-01 7.62435310e-01 9.74184618e-01] [0.00000000e+00 5.48080446e-01 1.62193645e-01] [5.00000000e-01 4.51919554e-01 6.62193645e-01]] cellpar = Cell([2.685834581344187, 5.708732642583966, 2.48690676980364]) forces = [[ 0.00000000e+00 5.43715574e-09 -4.31797955e-09] [ 0.00000000e+00 -5.43715574e-09 -4.31797955e-09] [ 0.00000000e+00 9.63591236e-10 -6.04858504e-10] [ 1.69499992e-29 -9.63591236e-10 -6.04858504e-10] [ 3.38999984e-29 5.42313695e-09 3.15035435e-09] [ 0.00000000e+00 -5.42313695e-09 3.15035435e-09] [-5.70763096e-09 -1.39635374e-09 -1.71224046e-09] [ 5.70763096e-09 1.39635374e-09 -1.71224046e-09] [-5.70763096e-09 1.39635374e-09 -1.71224046e-09] [ 5.70763096e-09 -1.39635374e-09 -1.71224046e-09] [-6.77999968e-29 -5.74389239e-10 -8.63456516e-10] [ 3.38999984e-29 5.74389239e-10 -8.63456516e-10] [-6.77999968e-29 8.77476062e-10 8.75670621e-10] [ 0.00000000e+00 -8.77476062e-10 8.75670621e-10] [ 1.58265043e-09 8.55430366e-10 3.17208397e-10] [-1.58265043e-09 -8.55430366e-10 3.17208397e-10] [ 1.58265043e-09 -8.55430366e-10 3.17208397e-10] [-1.58265043e-09 8.55430366e-10 3.17208397e-10] [-1.34635664e-10 -1.53925203e-09 2.05869407e-09] [ 1.34635664e-10 1.53925203e-09 2.05869407e-09] [-1.34635664e-10 1.53925203e-09 2.05869407e-09] [ 1.34635664e-10 -1.53925203e-09 2.05869407e-09] [ 2.66720444e-10 -1.45483771e-09 3.05190124e-10] [-2.66720444e-10 1.45483771e-09 3.05190124e-10] [ 2.66720444e-10 1.45483771e-09 3.05190124e-10] [-2.66720444e-10 -1.45483771e-09 3.05190124e-10] [ 2.20844321e-09 -8.32752143e-10 -1.66533451e-09] [-2.20844321e-09 8.32752143e-10 -1.66533451e-09] [ 2.20844321e-09 8.32752143e-10 -1.66533451e-09] [-2.20844321e-09 -8.32752143e-10 -1.66533451e-09] [-2.24711801e-09 1.55553237e-09 8.65899742e-10] [ 2.24711801e-09 -1.55553237e-09 8.65899742e-10] [-2.24711801e-09 -1.55553237e-09 8.65899742e-10] [ 2.24711801e-09 1.55553237e-09 8.65899742e-10] [-6.77999968e-29 -3.02315415e-09 1.80010762e-09] [ 6.77999968e-29 3.02315415e-09 1.80010762e-09] [ 0.00000000e+00 -7.61883360e-10 5.32068903e-11] [ 0.00000000e+00 7.61883360e-10 5.32068903e-11] [ 1.35599994e-28 -5.50023220e-11 -4.31899307e-10] [ 0.00000000e+00 5.50023220e-11 -4.31899307e-10]] stress = [2.09197785e-11 6.27973988e-10 7.84238966e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -41.066701839604285 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0