element(s): ['C', 'H', 'O'] AFLOW prototype label: AB3C3_mP28_14_e_3e_3e 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1854', '0.79756624', '2.7941721', '119.4183', '0.0061710198', '0.067426981', '0.95103208', '0.78821568', '0.02597956', '0.78430239', '0.49668533', '0.72237993', '0.8415634', '0.25118796', '0.51283375', '0.85678433', '0.8027077', '0.94075202', '0.86214651', '0.19422499', '0.26657962', '0.96050157', '0.28742869', '0.6442878', '0.80720545'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'O', 'O', 'O'] representative atom coordinates = [[0.10410686 0.06742698 0.05513894] [0.2196109 0.02597956 0.00391329] [0.81355853 0.72237993 0.65512193] [0.5376193 0.51283375 0.39440363] [0.07841468 0.94075202 0.94056119] [0.27322185 0.26657962 0.23372342] [0.67301779 0.6442878 0.48022324]] spacegroup = 14 cell = [[12.7676, 0, 0], [0, 4.1357, 0], [-11.98317429543, 0, 5.1257242771479]] ========================================= Step Time Energy fmax BFGS: 0 14:55:25 -77.012121 175.2887 BFGS: 1 14:55:25 -113.882629 56.6161 BFGS: 2 14:55:26 -122.491966 41.2196 BFGS: 3 14:55:26 -128.437062 37.5947 BFGS: 4 14:55:27 -131.238072 33.2732 BFGS: 5 14:55:27 -135.567917 24.5717 BFGS: 6 14:55:28 -140.026477 17.3150 BFGS: 7 14:55:28 -145.041370 12.9278 BFGS: 8 14:55:29 -148.595659 10.7879 BFGS: 9 14:55:29 -148.417324 21.5231 BFGS: 10 14:55:30 -149.928905 12.8162 BFGS: 11 14:55:30 -150.319114 7.6399 BFGS: 12 14:55:31 -150.947462 3.8605 BFGS: 13 14:55:32 -151.629413 3.9093 BFGS: 14 14:55:33 -152.338977 5.8640 BFGS: 15 14:55:34 -152.996425 9.0070 BFGS: 16 14:55:34 -153.502434 11.8034 BFGS: 17 14:55:35 -153.924312 13.9617 BFGS: 18 14:55:36 -154.333412 15.6173 BFGS: 19 14:55:37 -154.758851 16.9966 BFGS: 20 14:55:38 -155.486954 17.7622 BFGS: 21 14:55:39 -156.818686 17.9713 BFGS: 22 14:55:40 -158.491919 17.3491 BFGS: 23 14:55:41 -160.085072 16.5672 BFGS: 24 14:55:41 -161.566594 15.2853 BFGS: 25 14:55:42 -162.735591 14.0328 BFGS: 26 14:55:43 -163.833529 12.9986 BFGS: 27 14:55:44 -164.967946 12.1217 BFGS: 28 14:55:45 -166.151579 11.2733 BFGS: 29 14:55:45 -169.358906 11.7806 BFGS: 30 14:55:47 -172.493322 20.6695 BFGS: 31 14:55:48 -177.842841 17.9967 BFGS: 32 14:55:49 -183.861279 16.8193 BFGS: 33 14:55:50 -188.196633 17.6172 BFGS: 34 14:55:50 -190.608862 18.5012 BFGS: 35 14:55:51 -192.829359 18.7399 BFGS: 36 14:55:52 -195.054929 19.4941 BFGS: 37 14:55:52 -197.350896 19.3564 BFGS: 38 14:55:53 -199.674950 19.3640 BFGS: 39 14:55:54 -202.039406 18.7127 BFGS: 40 14:55:55 -204.375019 18.1022 BFGS: 41 14:55:55 -206.575633 16.7734 BFGS: 42 14:55:56 -208.431255 16.9528 BFGS: 43 14:55:57 -209.967180 16.9489 BFGS: 44 14:55:58 -211.247479 16.0074 BFGS: 45 14:55:59 -212.500423 16.0274 BFGS: 46 14:56:00 -213.734743 15.3216 BFGS: 47 14:56:00 -214.991753 14.7370 BFGS: 48 14:56:01 -216.272161 13.9373 BFGS: 49 14:56:02 -217.575865 13.1217 BFGS: 50 14:56:02 -218.886163 12.2518 BFGS: 51 14:56:03 -220.189549 11.8414 BFGS: 52 14:56:04 -221.472682 11.4673 BFGS: 53 14:56:05 -222.719313 11.1478 BFGS: 54 14:56:06 -223.913686 10.8969 BFGS: 55 14:56:07 -225.058278 10.7202 BFGS: 56 14:56:07 -226.161961 10.9146 BFGS: 57 14:56:08 -227.232714 12.2705 BFGS: 58 14:56:09 -228.280710 13.5320 BFGS: 59 14:56:11 -229.313137 14.7313 BFGS: 60 14:56:11 -230.337907 15.8886 BFGS: 61 14:56:12 -231.361138 17.0499 BFGS: 62 14:56:13 -232.382950 18.2597 BFGS: 63 14:56:15 -233.401622 19.4008 BFGS: 64 14:56:16 -234.412351 20.5134 BFGS: 65 14:56:17 -235.416869 21.5009 BFGS: 66 14:56:19 -236.410469 22.4081 BFGS: 67 14:56:20 -237.397007 23.1384 BFGS: 68 14:56:21 -238.371661 23.7463 BFGS: 69 14:56:21 -239.342728 24.1042 BFGS: 70 14:56:22 -240.305972 24.3416 BFGS: 71 14:56:23 -241.273836 24.2662 BFGS: 72 14:56:24 -242.243891 24.1011 BFGS: 73 14:56:25 -243.224705 23.6361 BFGS: 74 14:56:26 -244.211143 23.0579 BFGS: 75 14:56:27 -245.203735 22.2410 BFGS: 76 14:56:28 -246.196520 21.2484 BFGS: 77 14:56:29 -247.186912 20.0510 BFGS: 78 14:56:30 -248.176046 18.7588 BFGS: 79 14:56:31 -249.165927 17.3851 BFGS: 80 14:56:31 -250.175009 16.0417 BFGS: 81 14:56:32 -251.274036 17.0870 BFGS: 82 14:56:33 -252.584807 19.0573 BFGS: 83 14:56:34 -254.352233 21.5244 BFGS: 84 14:56:35 -256.907443 24.2377 BFGS: 85 14:56:36 -259.990198 23.1752 BFGS: 86 14:56:37 -261.888368 20.8053 BFGS: 87 14:56:38 -263.564195 20.0012 BFGS: 88 14:56:40 -265.284864 19.2145 BFGS: 89 14:56:41 -267.001368 19.7358 BFGS: 90 14:56:42 -268.596673 22.0468 BFGS: 91 14:56:43 -270.079614 24.4910 BFGS: 92 14:56:43 -271.377207 26.4765 BFGS: 93 14:56:44 -272.583630 28.6964 BFGS: 94 14:56:45 -273.771925 28.5222 BFGS: 95 14:56:46 -274.916544 29.7166 BFGS: 96 14:56:47 -276.081849 29.8913 BFGS: 97 14:56:48 -277.242892 30.1831 BFGS: 98 14:56:48 -278.409461 29.8450 BFGS: 99 14:56:49 -279.582488 29.0838 BFGS: 100 14:56:49 -280.722524 27.6569 BFGS: 101 14:56:50 -281.823151 26.1406 BFGS: 102 14:56:52 -282.898632 24.9444 BFGS: 103 14:56:53 -283.961889 24.0220 BFGS: 104 14:56:54 -285.021405 23.2983 BFGS: 105 14:56:56 -286.078911 22.7049 BFGS: 106 14:56:57 -287.136472 22.1708 BFGS: 107 14:56:57 -288.193870 21.6251 BFGS: 108 14:56:58 -289.250495 21.1734 BFGS: 109 14:56:59 -290.302388 20.7998 BFGS: 110 14:57:00 -291.344888 20.5061 BFGS: 111 14:57:01 -292.375764 20.2542 BFGS: 112 14:57:02 -293.396010 20.0090 BFGS: 113 14:57:03 -294.408662 19.8396 BFGS: 114 14:57:04 -295.416543 20.5066 BFGS: 115 14:57:05 -296.422252 21.1517 BFGS: 116 14:57:06 -297.427112 21.7710 BFGS: 117 14:57:07 -298.432633 22.3704 BFGS: 118 14:57:08 -299.439928 22.9454 BFGS: 119 14:57:09 -300.449115 23.4962 BFGS: 120 14:57:09 -301.460863 24.0232 BFGS: 121 14:57:10 -302.475852 24.5204 BFGS: 122 14:57:11 -303.492876 25.0027 BFGS: 123 14:57:12 -304.512724 25.4640 BFGS: 124 14:57:12 -305.533427 25.9018 BFGS: 125 14:57:14 -306.556800 26.3237 BFGS: 126 14:57:14 -307.583449 26.7199 BFGS: 127 14:57:16 -308.612730 27.1033 BFGS: 128 14:57:17 -309.646263 27.4563 BFGS: 129 14:57:18 -310.684058 27.7961 BFGS: 130 14:57:19 -311.728368 28.1129 BFGS: 131 14:57:19 -312.777369 28.4175 BFGS: 132 14:57:20 -313.833061 28.7096 BFGS: 133 14:57:21 -314.895964 28.9900 BFGS: 134 14:57:22 -315.965528 29.2530 BFGS: 135 14:57:23 -317.041661 29.5069 BFGS: 136 14:57:24 -318.124386 29.7458 BFGS: 137 14:57:24 -319.211408 29.9733 BFGS: 138 14:57:25 -320.300291 30.1789 BFGS: 139 14:57:27 -321.394410 30.3803 BFGS: 140 14:57:28 -322.491832 30.5587 BFGS: 141 14:57:28 -323.593013 30.7443 BFGS: 142 14:57:29 -324.696544 30.8852 BFGS: 143 14:57:29 -325.802467 31.0362 BFGS: 144 14:57:30 -326.909896 31.1444 BFGS: 145 14:57:32 -328.020411 31.2690 BFGS: 146 14:57:33 -329.132419 31.3508 BFGS: 147 14:57:34 -330.246150 31.4315 BFGS: 148 14:57:36 -331.359869 31.4805 BFGS: 149 14:57:37 -332.475447 31.5275 BFGS: 150 14:57:39 -333.592019 31.5501 BFGS: 151 14:57:40 -334.709690 31.5603 BFGS: 152 14:57:41 -335.827288 31.5543 BFGS: 153 14:57:41 -336.945942 31.5369 BFGS: 154 14:57:43 -338.065877 31.4958 BFGS: 155 14:57:43 -339.189093 31.4506 BFGS: 156 14:57:44 -340.321956 31.2595 BFGS: 157 14:57:44 -341.474550 30.8859 BFGS: 158 14:57:44 -342.644465 30.3301 BFGS: 159 14:57:46 -343.832076 30.4767 BFGS: 160 14:57:47 -345.027720 31.8332 BFGS: 161 14:57:49 -346.229276 32.8939 BFGS: 162 14:57:50 -347.435434 34.0489 BFGS: 163 14:57:51 -348.640046 36.0168 BFGS: 164 14:57:53 -349.845530 37.9941 BFGS: 165 14:57:53 -351.051499 39.9437 BFGS: 166 14:57:55 -352.257589 41.8750 BFGS: 167 14:57:56 -353.465770 43.7200 BFGS: 168 14:57:57 -354.672304 45.4828 BFGS: 169 14:57:58 -355.881900 47.0808 BFGS: 170 14:57:59 -357.090525 48.5026 BFGS: 171 14:58:00 -358.295845 49.7107 BFGS: 172 14:58:01 -359.494479 50.6730 BFGS: 173 14:58:02 -360.688677 51.3518 BFGS: 174 14:58:03 -361.878106 51.7260 BFGS: 175 14:58:05 -363.059426 51.7633 BFGS: 176 14:58:06 -364.216601 51.5070 BFGS: 177 14:58:07 -365.336938 51.2208 BFGS: 178 14:58:08 -366.431883 51.3159 BFGS: 179 14:58:09 -367.484916 51.7452 BFGS: 180 14:58:10 -368.499981 52.3878 BFGS: 181 14:58:12 -369.492887 53.1044 BFGS: 182 14:58:13 -370.483260 53.7996 BFGS: 183 14:58:15 -371.485123 54.4140 BFGS: 184 14:58:16 -372.475443 54.9096 BFGS: 185 14:58:17 -373.454799 55.2870 BFGS: 186 14:58:18 -374.425397 55.5829 BFGS: 187 14:58:19 -375.389074 55.8150 BFGS: 188 14:58:20 -376.345194 55.9893 BFGS: 189 14:58:20 -377.291459 56.1069 BFGS: 190 14:58:22 -378.223122 56.1660 BFGS: 191 14:58:22 -379.129097 56.1611 BFGS: 192 14:58:23 -379.983659 56.0726 BFGS: 193 14:58:24 -380.781671 55.9273 BFGS: 194 14:58:24 -381.594494 55.8773 BFGS: 195 14:58:25 -382.414112 55.8435 BFGS: 196 14:58:25 -383.248297 55.8649 BFGS: 197 14:58:25 -384.100093 55.9572 BFGS: 198 14:58:26 -384.973596 56.1170 BFGS: 199 14:58:26 -385.869165 56.3349 BFGS: 200 14:58:27 -386.783311 56.5939 BFGS: 201 14:58:28 -387.714679 56.8883 BFGS: 202 14:58:30 -388.657947 57.2041 BFGS: 203 14:58:31 -389.610382 57.5345 BFGS: 204 14:58:32 -390.572655 57.8725 BFGS: 205 14:58:32 -391.542322 58.1987 BFGS: 206 14:58:33 -392.513169 58.5116 BFGS: 207 14:58:34 -393.480543 58.8231 BFGS: 208 14:58:35 -394.444592 59.1444 BFGS: 209 14:58:35 -395.406311 59.4615 BFGS: 210 14:58:36 -396.364629 59.7835 BFGS: 211 14:58:37 -397.316608 60.1390 BFGS: 212 14:58:38 -398.265469 60.4826 BFGS: 213 14:58:40 -399.208491 60.8420 BFGS: 214 14:58:41 -400.142985 61.2383 BFGS: 215 14:58:43 -401.067515 61.6946 BFGS: 216 14:58:45 -401.981270 62.1769 BFGS: 217 14:58:46 -402.882338 62.7503 BFGS: 218 14:58:47 -403.771123 63.3303 BFGS: 219 14:58:48 -404.645502 64.0356 BFGS: 220 14:58:49 -405.512593 64.6806 BFGS: 221 14:58:50 -406.375425 65.3466 BFGS: 222 14:58:51 -407.237764 66.0860 BFGS: 223 14:58:52 -408.114534 66.8170 BFGS: 224 14:58:53 -409.013658 67.5153 BFGS: 225 14:58:54 -409.940346 68.1725 BFGS: 226 14:58:55 -410.896631 68.7862 BFGS: 227 14:58:57 -411.886768 69.2916 BFGS: 228 14:58:58 -412.903250 69.7917 BFGS: 229 14:59:00 -413.949415 70.1895 BFGS: 230 14:59:01 -415.022036 70.5151 BFGS: 231 14:59:02 -416.120121 70.7490 BFGS: 232 14:59:03 -417.240623 70.9209 BFGS: 233 14:59:04 -418.330441 71.0368 BFGS: 234 14:59:05 -419.372991 71.1020 BFGS: 235 14:59:07 -420.373962 71.1375 BFGS: 236 14:59:08 -421.360936 71.3028 BFGS: 237 14:59:09 -422.333826 73.3648 BFGS: 238 14:59:10 -423.284865 75.3591 BFGS: 239 14:59:11 -424.123307 77.1738 BFGS: 240 14:59:13 -425.197199 79.1073 BFGS: 241 14:59:14 -426.277853 81.5496 BFGS: 242 14:59:17 -427.365242 83.9730 BFGS: 243 14:59:18 -428.449059 86.3858 BFGS: 244 14:59:19 -429.534961 88.7392 BFGS: 245 14:59:20 -430.610543 91.0982 BFGS: 246 14:59:21 -431.685918 93.3733 BFGS: 247 14:59:21 -432.752101 95.6174 BFGS: 248 14:59:23 -433.803420 97.8369 BFGS: 249 14:59:23 -434.856915 99.9314 BFGS: 250 14:59:25 -435.891015 102.0615 BFGS: 251 14:59:25 -436.915468 104.0537 BFGS: 252 14:59:26 -437.926699 105.9941 BFGS: 253 14:59:27 -438.925765 107.8177 BFGS: 254 14:59:29 -439.908046 109.6314 BFGS: 255 14:59:29 -440.874058 111.3067 BFGS: 256 14:59:31 -441.821522 112.9345 BFGS: 257 14:59:32 -442.753233 114.4088 BFGS: 258 14:59:33 -443.663191 115.8476 BFGS: 259 14:59:34 -444.556551 117.1237 BFGS: 260 14:59:35 -445.430611 118.3324 BFGS: 261 14:59:36 -446.287862 119.3940 BFGS: 262 14:59:38 -447.129172 120.3829 BFGS: 263 14:59:39 -447.950766 121.2844 BFGS: 264 14:59:40 -448.755760 122.0901 BFGS: 265 14:59:42 -449.548129 122.7602 BFGS: 266 14:59:43 -450.333614 123.3240 BFGS: 267 14:59:44 -451.107409 123.8474 BFGS: 268 14:59:46 -451.871491 124.2896 BFGS: 269 14:59:47 -452.631272 124.5797 BFGS: 270 14:59:48 -453.396876 124.7732 BFGS: 271 14:59:50 -454.160678 124.9382 BFGS: 272 14:59:51 -454.919497 125.0769 BFGS: 273 14:59:52 -455.680980 125.0120 BFGS: 274 14:59:52 -456.457828 124.8495 BFGS: 275 14:59:53 -457.254423 124.5417 BFGS: 276 14:59:55 -458.075381 124.2088 BFGS: 277 14:59:55 -458.912560 123.8314 BFGS: 278 14:59:56 -459.767377 123.3854 BFGS: 279 14:59:57 -460.662474 122.6550 BFGS: 280 14:59:58 -461.585012 121.9570 BFGS: 281 15:00:00 -462.573189 120.9598 BFGS: 282 15:00:01 -463.579402 120.2088 BFGS: 283 15:00:02 -464.651875 119.2147 BFGS: 284 15:00:03 -465.724137 118.4656 BFGS: 285 15:00:05 -466.860565 117.3866 BFGS: 286 15:00:06 -468.013846 116.1548 BFGS: 287 15:00:07 -469.171048 115.2326 BFGS: 288 15:00:08 -470.389751 111.7653 BFGS: 289 15:00:10 -471.551660 111.7955 BFGS: 290 15:00:11 -473.160339 108.5636 BFGS: 291 15:00:12 -474.728694 107.0439 BFGS: 292 15:00:13 -476.740129 103.6276 BFGS: 293 15:00:15 -479.083284 101.2958 BFGS: 294 15:00:16 -481.576766 98.0675 BFGS: 295 15:00:18 -484.290469 95.9285 BFGS: 296 15:00:21 -487.030752 93.3603 BFGS: 297 15:00:22 -489.984410 91.2322 BFGS: 298 15:00:23 -492.958671 88.8756 BFGS: 299 15:00:24 -496.093255 87.7445 BFGS: 300 15:00:25 -499.229954 85.9530 BFGS: 301 15:00:27 -502.495712 84.3527 BFGS: 302 15:00:28 -505.755473 82.1302 BFGS: 303 15:00:30 -509.125224 79.8640 BFGS: 304 15:00:32 -512.524169 77.1134 BFGS: 305 15:00:32 -516.083813 74.2114 BFGS: 306 15:00:33 -519.759173 72.3574 BFGS: 307 15:00:34 -523.704813 71.0011 BFGS: 308 15:00:34 -527.919700 69.4107 BFGS: 309 15:00:35 -532.488160 67.4353 BFGS: 310 15:00:37 -537.006881 65.2996 BFGS: 311 15:00:39 -541.515234 62.7915 BFGS: 312 15:00:41 -545.955469 60.1950 BFGS: 313 15:00:41 -550.382269 56.9419 BFGS: 314 15:00:42 -554.654393 54.2516 BFGS: 315 15:00:44 -558.967361 49.3190 BFGS: 316 15:00:45 -563.205419 47.5027 BFGS: 317 15:00:46 -567.399679 42.1554 BFGS: 318 15:00:47 -571.346725 38.2015 BFGS: 319 15:00:47 -574.953337 36.9628 BFGS: 320 15:00:48 -578.090730 35.5967 BFGS: 321 15:00:51 -580.726805 34.1674 BFGS: 322 15:00:52 -582.460850 33.0066 BFGS: 323 15:00:54 -583.835101 31.9051 BFGS: 324 15:00:56 -585.038360 30.7974 BFGS: 325 15:00:58 -586.135490 29.6885 BFGS: 326 15:01:00 -587.152685 28.6101 BFGS: 327 15:01:02 -588.104292 27.5900 BFGS: 328 15:01:04 -589.000475 26.6631 BFGS: 329 15:01:06 -589.848372 25.8379 BFGS: 330 15:01:08 -590.655908 25.1151 BFGS: 331 15:01:08 -591.426874 24.4944 BFGS: 332 15:01:09 -592.167381 23.9687 BFGS: 333 15:01:10 -592.880422 23.5321 BFGS: 334 15:01:11 -593.571277 23.1767 BFGS: 335 15:01:12 -594.242526 22.8942 BFGS: 336 15:01:13 -594.896007 22.6718 BFGS: 337 15:01:14 -595.537326 22.5033 BFGS: 338 15:01:15 -596.166020 22.3827 BFGS: 339 15:01:15 -596.787276 22.2998 BFGS: 340 15:01:17 -597.402488 22.2509 BFGS: 341 15:01:18 -598.011943 22.2285 BFGS: 342 15:01:18 -598.619003 22.2303 BFGS: 343 15:01:20 -599.225596 22.2523 BFGS: 344 15:01:21 -599.833173 22.2927 BFGS: 345 15:01:21 -600.442111 22.3482 BFGS: 346 15:01:22 -601.055081 22.4154 BFGS: 347 15:01:23 -601.672205 22.5041 BFGS: 348 15:01:24 -602.296066 22.6046 BFGS: 349 15:01:25 -602.925949 22.7240 BFGS: 350 15:01:25 -603.566384 22.8576 BFGS: 351 15:01:27 -604.221124 23.0196 BFGS: 352 15:01:27 -604.893324 23.2053 BFGS: 353 15:01:28 -605.586941 23.4244 BFGS: 354 15:01:30 -606.314325 23.8390 BFGS: 355 15:01:31 -607.081388 24.6195 BFGS: 356 15:01:32 -607.898030 25.4708 BFGS: 357 15:01:33 -608.760509 26.3830 BFGS: 358 15:01:34 -609.663717 27.3720 BFGS: 359 15:01:36 -610.602528 28.4179 BFGS: 360 15:01:37 -611.570573 29.5495 BFGS: 361 15:01:38 -612.563775 30.7499 BFGS: 362 15:01:39 -613.577560 32.0245 BFGS: 363 15:01:41 -614.609831 33.3601 BFGS: 364 15:01:43 -615.657758 34.7486 BFGS: 365 15:01:44 -616.717548 36.2128 BFGS: 366 15:01:46 -617.788282 37.7412 BFGS: 367 15:01:46 -618.862866 39.3111 BFGS: 368 15:01:47 -619.941401 40.9256 BFGS: 369 15:01:48 -621.017602 42.5753 BFGS: 370 15:01:48 -622.088399 44.2636 BFGS: 371 15:01:50 -623.149448 45.9705 BFGS: 372 15:01:51 -624.198427 47.6912 BFGS: 373 15:01:52 -625.229809 49.4034 BFGS: 374 15:01:54 -626.244560 51.0940 BFGS: 375 15:01:55 -627.240458 52.7504 BFGS: 376 15:01:56 -628.216912 54.3447 BFGS: 377 15:01:58 -629.180021 55.9215 BFGS: 378 15:01:58 -630.123323 57.4038 BFGS: 379 15:01:59 -631.058328 58.8763 BFGS: 380 15:02:00 -631.978853 60.2225 BFGS: 381 15:02:00 -632.894452 61.5476 BFGS: 382 15:02:03 -633.798270 62.7365 BFGS: 383 15:02:04 -634.697499 63.8764 BFGS: 384 15:02:05 -635.584867 64.8709 BFGS: 385 15:02:06 -636.469673 65.8310 BFGS: 386 15:02:07 -637.342031 66.6188 BFGS: 387 15:02:09 -638.210413 67.3824 BFGS: 388 15:02:10 -639.058230 67.9576 BFGS: 389 15:02:11 -639.898622 68.5458 BFGS: 390 15:02:12 -640.715811 68.9547 BFGS: 391 15:02:13 -641.522095 69.4107 BFGS: 392 15:02:15 -642.297021 69.7001 BFGS: 393 15:02:16 -643.054025 70.0964 BFGS: 394 15:02:17 -643.772628 70.2968 BFGS: 395 15:02:19 -644.478375 70.6947 BFGS: 396 15:02:19 -645.150680 70.8161 BFGS: 397 15:02:20 -645.835447 71.2644 BFGS: 398 15:02:20 -646.507196 71.2755 BFGS: 399 15:02:21 -647.233723 71.7269 BFGS: 400 15:02:23 -647.969508 71.5490 BFGS: 401 15:02:25 -648.803238 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-1042.238026 5.7998 BFGS: 707 15:09:39 -1042.238776 5.8525 BFGS: 708 15:09:40 -1042.239680 5.8790 BFGS: 709 15:09:42 -1042.242735 5.9333 BFGS: 710 15:09:43 -1042.249751 6.0016 BFGS: 711 15:09:44 -1042.268895 6.1214 BFGS: 712 15:09:45 -1042.317562 6.3149 BFGS: 713 15:09:47 -1042.444153 6.6503 BFGS: 714 15:09:48 -1042.764893 7.1651 BFGS: 715 15:09:49 -1043.479544 7.5066 BFGS: 716 15:09:50 -1044.064552 7.0676 BFGS: 717 15:09:52 -1044.663298 6.0600 BFGS: 718 15:09:53 -1045.278086 4.4541 BFGS: 719 15:09:54 -1045.827244 2.4585 BFGS: 720 15:09:55 -1046.098330 3.1596 BFGS: 721 15:09:56 -1046.122504 3.1236 BFGS: 722 15:09:58 -1046.126371 3.1402 BFGS: 723 15:10:00 -1046.127480 3.1737 BFGS: 724 15:10:01 -1046.128111 3.1269 BFGS: 725 15:10:03 -1046.128217 3.1276 BFGS: 726 15:10:05 -1046.128293 3.1395 BFGS: 727 15:10:06 -1046.128312 3.1460 BFGS: 728 15:10:08 -1046.128358 3.1638 BFGS: 729 15:10:09 -1046.128404 3.1755 BFGS: 730 15:10:10 -1046.128559 3.2008 BFGS: 731 15:10:12 -1046.128917 3.2356 BFGS: 732 15:10:14 -1046.129757 3.2822 BFGS: 733 15:10:15 -1046.132368 3.3657 BFGS: 734 15:10:16 -1046.138697 3.4807 BFGS: 735 15:10:18 -1046.155193 3.6083 BFGS: 736 15:10:20 -1046.194666 3.7250 BFGS: 737 15:10:21 -1046.275344 3.5017 BFGS: 738 15:10:22 -1046.412463 2.7267 BFGS: 739 15:10:24 -1046.551597 1.6597 BFGS: 740 15:10:25 -1046.617617 0.6627 BFGS: 741 15:10:26 -1046.624878 0.4372 BFGS: 742 15:10:27 -1046.625699 0.3465 BFGS: 743 15:10:28 -1046.625759 0.3245 BFGS: 744 15:10:29 -1046.625764 0.3249 BFGS: 745 15:10:30 -1046.625782 0.3244 BFGS: 746 15:10:30 -1046.625801 0.3248 BFGS: 747 15:10:31 -1046.625869 0.3234 BFGS: 748 15:10:32 -1046.626022 0.3191 BFGS: 749 15:10:33 -1046.626417 0.3034 BFGS: 750 15:10:33 -1046.627284 0.3078 BFGS: 751 15:10:35 -1046.628844 0.3344 BFGS: 752 15:10:37 -1046.630597 0.2680 BFGS: 753 15:10:39 -1046.631516 0.1517 BFGS: 754 15:10:41 -1046.631687 0.1508 BFGS: 755 15:10:42 -1046.631697 0.1526 BFGS: 756 15:10:44 -1046.631697 0.1526 BFGS: 757 15:10:46 -1046.631697 0.1526 BFGS: 758 15:10:47 -1046.631697 0.1526 BFGS: 759 15:10:49 -1046.631698 0.1525 BFGS: 760 15:10:50 -1046.631698 0.1524 BFGS: 761 15:10:52 -1046.631700 0.1520 BFGS: 762 15:10:53 -1046.631704 0.1513 BFGS: 763 15:10:54 -1046.631715 0.1497 BFGS: 764 15:10:55 -1046.631744 0.1467 BFGS: 765 15:10:57 -1046.631815 0.1529 BFGS: 766 15:10:59 -1046.631984 0.1590 BFGS: 767 15:11:00 -1046.632323 0.1558 BFGS: 768 15:11:00 -1046.632806 0.1232 BFGS: 769 15:11:02 -1046.633171 0.0604 BFGS: 770 15:11:03 -1046.633280 0.0137 BFGS: 771 15:11:03 -1046.633290 0.0020 BFGS: 772 15:11:04 -1046.633290 0.0002 BFGS: 773 15:11:05 -1046.633290 0.0000 BFGS: 774 15:11:05 -1046.633290 0.0000 BFGS: 775 15:11:06 -1046.633290 0.0000 BFGS: 776 15:11:07 -1046.633290 0.0000 BFGS: 777 15:11:08 -1046.633290 0.0000 BFGS: 778 15:11:10 -1046.633290 0.0000 BFGS: 779 15:11:11 -1046.633290 0.0000 BFGS: 780 15:11:12 -1046.633290 0.0000 Minimization converged after 780 steps. Maximum force component: 1.6085070100738466e-08 eV/Angstrom Maximum stress component: 1.037817621744868e-09 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.15944715 0.75804966 0.07087445] [0.84055285 0.25804966 0.42912555] [0.84055285 0.24195034 0.92912555] [0.15944715 0.74195034 0.57087445] [0.93064306 0.60820256 0.59873191] [0.06935694 0.10820256 0.90126809] [0.06935694 0.39179744 0.40126809] [0.93064306 0.89179744 0.09873191] [0.86228895 0.97061857 0.76664448] [0.13771105 0.47061857 0.73335552] [0.13771105 0.02938143 0.23335552] [0.86228895 0.52938143 0.26664448] [0.90077694 0.7182149 0.7644321 ] [0.09922306 0.2182149 0.7355679 ] [0.09922306 0.2817851 0.2355679 ] [0.90077694 0.7817851 0.2644321 ] [0.64394543 0.83343038 0.48902157] [0.35605457 0.33343038 0.01097843] [0.35605457 0.16656962 0.51097843] [0.64394543 0.66656962 0.98902157] [0.37986331 0.27574362 0.28272911] [0.62013669 0.77574362 0.21727089] [0.62013669 0.72425638 0.71727089] [0.37986331 0.22425638 0.78272911] [0.18501193 0.846071 0.83393119] [0.81498807 0.346071 0.66606881] [0.81498807 0.153929 0.16606881] [0.18501193 0.653929 0.33393119]] cellpar = Cell([[3.937984190348157, 3.622388484702945e-17, -0.35600277768442384], [1.062121034869875e-17, 2.3178664394372905, -1.2270211918870662e-18], [-3.7426577288914293, -3.8597232936657055e-17, 3.6283166686905983]]) forces = [[-1.00239128e-08 -6.34728265e-09 -1.15897380e-09] [ 1.00239128e-08 -6.34728265e-09 1.15897380e-09] [ 1.00239128e-08 6.34728265e-09 1.15897380e-09] [-1.00239128e-08 6.34728265e-09 -1.15897380e-09] [-3.53410688e-09 -4.98441079e-09 5.98759469e-09] [ 3.53410688e-09 -4.98441079e-09 -5.98759469e-09] [ 3.53410688e-09 4.98441079e-09 -5.98759469e-09] [-3.53410688e-09 4.98441079e-09 5.98759469e-09] [-1.04670197e-09 1.24144923e-08 3.87190182e-09] [ 1.04670197e-09 1.24144923e-08 -3.87190182e-09] [ 1.04670197e-09 -1.24144923e-08 -3.87190182e-09] [-1.04670197e-09 -1.24144923e-08 3.87190182e-09] [-6.61399903e-09 -5.42818683e-09 3.45328551e-09] [ 6.61399903e-09 -5.42818683e-09 -3.45328551e-09] [ 6.61399903e-09 5.42818683e-09 -3.45328551e-09] [-6.61399903e-09 5.42818683e-09 3.45328551e-09] [-2.13062783e-09 3.27063946e-09 4.20566245e-09] [ 2.13062783e-09 3.27063946e-09 -4.20566245e-09] [ 2.13062783e-09 -3.27063946e-09 -4.20566245e-09] [-2.13062783e-09 -3.27063946e-09 4.20566245e-09] [-1.60850701e-08 -2.94344433e-09 2.87118665e-09] [ 1.60850701e-08 -2.94344433e-09 -2.87118665e-09] [ 1.60850701e-08 2.94344433e-09 -2.87118665e-09] [-1.60850701e-08 2.94344433e-09 2.87118665e-09] [ 1.02568832e-08 -6.76754960e-09 -1.03420382e-08] [-1.02568832e-08 -6.76754960e-09 1.03420382e-08] [-1.02568832e-08 6.76754960e-09 1.03420382e-08] [ 1.02568832e-08 6.76754960e-09 -1.03420382e-08]] stress = [-5.73011651e-10 -1.03781762e-09 -8.14210041e-10 -3.75566353e-27 3.77178231e-10 1.93456995e-27] energy per atom = -37.37976035689281 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0