element(s): ['C', 'H', 'O'] AFLOW prototype label: A3B2C4_tP36_76_3a_2a_4a Parameter names: ['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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.2717', '1.7709712', '0.82092583', '0.41854229', '0.073928004', '0.91934015', '0.31945899', '0.1867982', '0.11036204', '0.61241729', '0.13169148', '0.091391045', '0.76534671', '0.17836499', '0.265049', '0.59876925', '0.086361935', '0.66486674', '0.36134092', '0.018595557', '0.94207152', '0.58930949', '0.044932206', '0.86251691', '0.1622807', '0.24128077', '0.089186294', '0.44112091', '0.21674685'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'H', 'H', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.82092583 0.41854229 0.073928 ] [0.91934015 0.31945899 0.1867982 ] [0.11036204 0.61241729 0.13169148] [0.09139105 0.76534671 0.17836499] [0.265049 0.59876925 0.08636194] [0.66486674 0.36134092 0.01859556] [0.94207152 0.58930949 0.04493221] [0.86251691 0.1622807 0.24128077] [0.08918629 0.44112091 0.21674685]] spacegroup = 76 cell = [[6.2717, 0, 0], [0, 6.2717, 0], [0, 0, 11.107]] ========================================= Step Time Energy fmax BFGS: 0 16:32:43 -111.686367 237.227128 BFGS: 1 16:32:43 -207.365197 53.203181 BFGS: 2 16:32:43 -217.705188 47.960847 BFGS: 3 16:32:43 -222.831769 46.788453 BFGS: 4 16:32:43 -228.749238 39.129519 BFGS: 5 16:32:43 -235.014519 24.492968 BFGS: 6 16:32:43 -237.875368 20.787881 BFGS: 7 16:32:43 -240.947301 16.338824 BFGS: 8 16:32:43 -243.714111 13.511612 BFGS: 9 16:32:43 -246.649801 11.898539 BFGS: 10 16:32:43 -250.120617 12.223351 BFGS: 11 16:32:44 -253.946734 12.864510 BFGS: 12 16:32:44 -257.802677 16.710871 BFGS: 13 16:32:44 -261.533551 21.225387 BFGS: 14 16:32:44 -264.675910 25.526877 BFGS: 15 16:32:44 -266.037736 28.203507 BFGS: 16 16:32:44 -266.683230 33.540480 BFGS: 17 16:32:44 -269.944984 26.453547 BFGS: 18 16:32:44 -272.986831 18.985593 BFGS: 19 16:32:44 -275.198656 18.667356 BFGS: 20 16:32:45 -277.043602 13.896239 BFGS: 21 16:32:45 -278.594560 11.777522 BFGS: 22 16:32:45 -279.965430 8.875218 BFGS: 23 16:32:45 -281.368725 8.419248 BFGS: 24 16:32:45 -282.858384 10.121996 BFGS: 25 16:32:46 -285.003260 11.260843 BFGS: 26 16:32:46 -287.878199 12.941829 BFGS: 27 16:32:46 -291.596821 15.476118 BFGS: 28 16:32:46 -296.161479 16.751119 BFGS: 29 16:32:46 -300.390182 12.104129 BFGS: 30 16:32:46 -302.000221 19.253941 BFGS: 31 16:32:47 -305.853646 6.881711 BFGS: 32 16:32:47 -308.627895 8.547387 BFGS: 33 16:32:47 -311.379595 12.717149 BFGS: 34 16:32:47 -314.145034 16.524512 BFGS: 35 16:32:47 -317.102977 19.222298 BFGS: 36 16:32:47 -320.297697 19.373291 BFGS: 37 16:32:47 -322.928223 15.140701 BFGS: 38 16:32:48 -325.794910 15.283087 BFGS: 39 16:32:48 -329.039500 16.530666 BFGS: 40 16:32:48 -332.062590 24.632069 BFGS: 41 16:32:48 -334.435694 32.851368 BFGS: 42 16:32:48 -337.116730 41.776477 BFGS: 43 16:32:49 -339.809490 43.292608 BFGS: 44 16:32:49 -342.330084 45.508477 BFGS: 45 16:32:49 -345.615921 35.400310 BFGS: 46 16:32:49 -349.143912 29.449621 BFGS: 47 16:32:50 -352.283160 22.722891 BFGS: 48 16:32:50 -354.464751 18.793372 BFGS: 49 16:32:50 -356.789443 16.089971 BFGS: 50 16:32:51 -358.784211 15.306531 BFGS: 51 16:32:51 -360.665969 14.455655 BFGS: 52 16:32:52 -362.347196 13.456143 BFGS: 53 16:32:52 -363.843363 12.480780 BFGS: 54 16:32:52 -365.183715 11.453118 BFGS: 55 16:32:52 -366.399325 11.296434 BFGS: 56 16:32:52 -367.525079 11.318806 BFGS: 57 16:32:52 -368.599571 11.308444 BFGS: 58 16:32:52 -369.643627 11.428341 BFGS: 59 16:32:52 -370.685650 11.572218 BFGS: 60 16:32:52 -371.726029 11.687751 BFGS: 61 16:32:52 -373.336856 10.318806 BFGS: 62 16:32:52 -374.952937 10.737584 BFGS: 63 16:32:52 -377.142328 10.768844 BFGS: 64 16:32:52 -379.921441 11.118636 BFGS: 65 16:32:53 -383.399026 11.327079 BFGS: 66 16:32:53 -387.594466 11.342200 BFGS: 67 16:32:53 -391.850947 9.959610 BFGS: 68 16:32:53 -394.453956 9.787046 BFGS: 69 16:32:53 -396.121646 9.732895 BFGS: 70 16:32:53 -397.592684 10.622225 BFGS: 71 16:32:53 -398.951889 11.273409 BFGS: 72 16:32:53 -400.264130 11.091259 BFGS: 73 16:32:53 -401.540508 10.929892 BFGS: 74 16:32:54 -402.815408 10.389370 BFGS: 75 16:32:54 -404.112541 9.814419 BFGS: 76 16:32:54 -405.199278 9.557023 BFGS: 77 16:32:55 -407.293617 7.639837 BFGS: 78 16:32:55 -409.706170 7.110929 BFGS: 79 16:32:55 -412.538264 6.994066 BFGS: 80 16:32:55 -415.959666 8.887549 BFGS: 81 16:32:56 -419.630514 9.115795 BFGS: 82 16:32:56 -422.152022 7.979813 BFGS: 83 16:32:56 -424.083287 6.466663 BFGS: 84 16:32:56 -425.423054 5.945588 BFGS: 85 16:32:57 -426.506647 4.600439 BFGS: 86 16:32:57 -427.462950 4.708176 BFGS: 87 16:32:57 -428.340691 5.034539 BFGS: 88 16:32:57 -429.216385 5.332217 BFGS: 89 16:32:58 -430.086657 5.619642 BFGS: 90 16:32:58 -430.970310 5.901180 BFGS: 91 16:32:58 -431.920821 6.195895 BFGS: 92 16:32:59 -432.988146 6.697883 BFGS: 93 16:32:59 -434.219272 7.290124 BFGS: 94 16:32:59 -435.645546 7.782635 BFGS: 95 16:32:59 -437.260162 8.144978 BFGS: 96 16:33:00 -439.038094 8.394460 BFGS: 97 16:33:00 -440.921743 8.522090 BFGS: 98 16:33:00 -442.852110 8.560979 BFGS: 99 16:33:01 -444.776147 8.481077 BFGS: 100 16:33:01 -446.755691 8.322366 BFGS: 101 16:33:01 -448.989642 7.929156 BFGS: 102 16:33:02 -451.630009 7.440681 BFGS: 103 16:33:02 -454.567631 9.099695 BFGS: 104 16:33:02 -456.972640 10.406548 BFGS: 105 16:33:03 -459.950005 12.352271 BFGS: 106 16:33:03 -463.115387 14.231242 BFGS: 107 16:33:03 -466.464953 15.331574 BFGS: 108 16:33:03 -469.359138 15.081143 BFGS: 109 16:33:04 -472.561181 10.855481 BFGS: 110 16:33:04 -474.861838 11.127182 BFGS: 111 16:33:04 -476.511924 10.444477 BFGS: 112 16:33:04 -478.018151 10.889717 BFGS: 113 16:33:05 -479.348234 10.112465 BFGS: 114 16:33:05 -480.554909 10.674864 BFGS: 115 16:33:06 -481.703180 10.254167 BFGS: 116 16:33:06 -482.775679 10.684559 BFGS: 117 16:33:06 -483.830492 10.518361 BFGS: 118 16:33:07 -484.845306 10.784728 BFGS: 119 16:33:07 -485.858352 11.106870 BFGS: 120 16:33:07 -486.859856 11.703504 BFGS: 121 16:33:08 -487.868841 12.340921 BFGS: 122 16:33:08 -488.884209 13.000731 BFGS: 123 16:33:08 -489.913482 13.686578 BFGS: 124 16:33:09 -490.954663 14.397582 BFGS: 125 16:33:09 -491.993080 15.128118 BFGS: 126 16:33:10 -493.029096 15.858916 BFGS: 127 16:33:10 -494.064364 16.580781 BFGS: 128 16:33:10 -495.098565 17.296208 BFGS: 129 16:33:11 -496.132971 18.003337 BFGS: 130 16:33:11 -497.170522 18.701161 BFGS: 131 16:33:11 -498.210368 19.387901 BFGS: 132 16:33:12 -499.255277 20.052997 BFGS: 133 16:33:12 -500.304021 20.709853 BFGS: 134 16:33:13 -501.360095 21.308729 BFGS: 135 16:33:13 -502.422969 21.898011 BFGS: 136 16:33:13 -503.503062 22.394176 BFGS: 137 16:33:13 -504.610929 22.867494 BFGS: 138 16:33:14 -505.788136 23.183638 BFGS: 139 16:33:14 -507.075465 23.470570 BFGS: 140 16:33:14 -508.547305 23.515759 BFGS: 141 16:33:15 -510.226327 23.576843 BFGS: 142 16:33:15 -512.105196 23.243000 BFGS: 143 16:33:16 -514.036947 22.851688 BFGS: 144 16:33:16 -516.574792 22.650261 BFGS: 145 16:33:16 -519.116668 20.942167 BFGS: 146 16:33:17 -521.263800 25.349713 BFGS: 147 16:33:17 -524.679953 20.107248 BFGS: 148 16:33:17 -527.636580 17.583094 BFGS: 149 16:33:18 -530.385079 16.311966 BFGS: 150 16:33:18 -532.860909 15.473539 BFGS: 151 16:33:18 -535.110253 14.794081 BFGS: 152 16:33:19 -537.260906 14.263607 BFGS: 153 16:33:19 -539.428208 13.810100 BFGS: 154 16:33:19 -541.730162 13.457800 BFGS: 155 16:33:19 -544.265299 13.047620 BFGS: 156 16:33:20 -547.044563 12.945610 BFGS: 157 16:33:20 -549.496584 12.524737 BFGS: 158 16:33:21 -551.403151 12.761068 BFGS: 159 16:33:21 -553.057307 13.487162 BFGS: 160 16:33:21 -555.984381 15.343347 BFGS: 161 16:33:22 -558.808377 16.915173 BFGS: 162 16:33:22 -560.904431 17.937695 BFGS: 163 16:33:22 -563.000325 18.595508 BFGS: 164 16:33:23 -564.329636 18.914862 BFGS: 165 16:33:23 -565.707542 19.200146 BFGS: 166 16:33:23 -566.843423 19.103064 BFGS: 167 16:33:23 -567.953037 19.364871 BFGS: 168 16:33:24 -568.997555 19.054476 BFGS: 169 16:33:24 -570.007733 19.198208 BFGS: 170 16:33:24 -570.991513 19.013087 BFGS: 171 16:33:24 -571.945425 18.956849 BFGS: 172 16:33:25 -572.884497 18.825988 BFGS: 173 16:33:25 -573.802419 18.700931 BFGS: 174 16:33:25 -574.712188 18.556239 BFGS: 175 16:33:26 -575.601703 18.755182 BFGS: 176 16:33:26 -576.486484 19.237934 BFGS: 177 16:33:26 -577.375495 19.751258 BFGS: 178 16:33:27 -578.264413 20.283647 BFGS: 179 16:33:27 -579.151628 20.831014 BFGS: 180 16:33:27 -580.037054 21.390311 BFGS: 181 16:33:28 -580.919539 21.965566 BFGS: 182 16:33:28 -581.797703 22.540167 BFGS: 183 16:33:28 -582.670278 23.126694 BFGS: 184 16:33:29 -583.538487 23.709067 BFGS: 185 16:33:29 -584.403891 24.310136 BFGS: 186 16:33:29 -585.252982 24.866353 BFGS: 187 16:33:29 -586.128108 25.541389 BFGS: 188 16:33:30 -587.041288 26.390481 BFGS: 189 16:33:30 -587.903109 27.019993 BFGS: 190 16:33:31 -588.746972 27.480659 BFGS: 191 16:33:31 -589.624370 28.025500 BFGS: 192 16:33:31 -590.511144 28.558079 BFGS: 193 16:33:32 -591.427956 29.121174 BFGS: 194 16:33:32 -592.357700 29.636816 BFGS: 195 16:33:32 -593.345236 30.186953 BFGS: 196 16:33:33 -594.390380 30.690612 BFGS: 197 16:33:33 -595.544453 31.237100 BFGS: 198 16:33:33 -596.839250 31.775894 BFGS: 199 16:33:34 -598.282098 32.300737 BFGS: 200 16:33:34 -599.900321 32.850292 BFGS: 201 16:33:35 -601.685546 33.344322 BFGS: 202 16:33:35 -603.639057 33.765009 BFGS: 203 16:33:35 -605.778962 34.107304 BFGS: 204 16:33:36 -608.119237 34.343642 BFGS: 205 16:33:36 -610.688655 34.456913 BFGS: 206 16:33:36 -613.516925 34.405325 BFGS: 207 16:33:36 -616.576338 34.149256 BFGS: 208 16:33:36 -619.366757 33.892524 BFGS: 209 16:33:37 -621.518088 33.760314 BFGS: 210 16:33:37 -623.407956 33.364366 BFGS: 211 16:33:38 -625.085367 33.004895 BFGS: 212 16:33:38 -626.761004 32.340579 BFGS: 213 16:33:38 -628.272846 31.918727 BFGS: 214 16:33:39 -629.901807 31.101640 BFGS: 215 16:33:39 -631.378167 30.576607 BFGS: 216 16:33:39 -632.930559 29.852849 BFGS: 217 16:33:39 -634.426658 29.218087 BFGS: 218 16:33:39 -635.949721 28.526001 BFGS: 219 16:33:40 -637.450478 27.863522 BFGS: 220 16:33:40 -638.962010 27.179958 BFGS: 221 16:33:40 -640.458625 26.511015 BFGS: 222 16:33:40 -641.954641 25.837964 BFGS: 223 16:33:40 -643.441356 25.169695 BFGS: 224 16:33:40 -644.929010 24.497239 BFGS: 225 16:33:40 -646.401684 23.832568 BFGS: 226 16:33:41 -647.873736 23.164591 BFGS: 227 16:33:41 -649.326649 22.510529 BFGS: 228 16:33:41 -650.784244 21.850757 BFGS: 229 16:33:41 -652.220157 21.209084 BFGS: 230 16:33:41 -653.672569 20.556675 BFGS: 231 16:33:42 -655.086898 19.939649 BFGS: 232 16:33:42 -656.540650 19.296329 BFGS: 233 16:33:42 -657.946695 18.702443 BFGS: 234 16:33:43 -659.390694 18.090328 BFGS: 235 16:33:43 -660.810711 17.518245 BFGS: 236 16:33:43 -662.250969 16.955161 BFGS: 237 16:33:43 -663.688009 16.429605 BFGS: 238 16:33:44 -665.139408 16.148041 BFGS: 239 16:33:44 -666.597237 15.979127 BFGS: 240 16:33:44 -668.069940 15.801285 BFGS: 241 16:33:44 -669.552003 15.616024 BFGS: 242 16:33:44 -671.048248 15.425450 BFGS: 243 16:33:44 -672.554238 15.227509 BFGS: 244 16:33:45 -674.062667 15.480780 BFGS: 245 16:33:45 -675.572686 15.766919 BFGS: 246 16:33:45 -677.080836 16.093037 BFGS: 247 16:33:46 -678.586946 16.447595 BFGS: 248 16:33:46 -680.088613 16.838389 BFGS: 249 16:33:46 -681.587563 17.244227 BFGS: 250 16:33:47 -683.077284 17.683290 BFGS: 251 16:33:47 -684.561640 18.106259 BFGS: 252 16:33:47 -686.027380 18.570200 BFGS: 253 16:33:47 -687.488352 18.937314 BFGS: 254 16:33:48 -688.911634 19.435927 BFGS: 255 16:33:48 -690.336580 20.255035 BFGS: 256 16:33:48 -691.704751 21.338346 BFGS: 257 16:33:49 -693.066387 22.165453 BFGS: 258 16:33:49 -694.367428 23.182674 BFGS: 259 16:33:49 -695.645998 23.967716 BFGS: 260 16:33:50 -696.872285 24.818137 BFGS: 261 16:33:50 -698.071921 25.444325 BFGS: 262 16:33:51 -699.233125 26.044729 BFGS: 263 16:33:51 -700.316761 26.381472 BFGS: 264 16:33:51 -701.298252 26.613264 BFGS: 265 16:33:52 -702.211437 26.630450 BFGS: 266 16:33:52 -703.065257 26.571647 BFGS: 267 16:33:53 -703.879879 26.372136 BFGS: 268 16:33:53 -704.659792 26.129976 BFGS: 269 16:33:54 -705.414920 25.823557 BFGS: 270 16:33:54 -706.149446 25.498614 BFGS: 271 16:33:54 -706.866597 25.124734 BFGS: 272 16:33:55 -707.571070 24.784441 BFGS: 273 16:33:55 -708.266186 24.377992 BFGS: 274 16:33:56 -708.952267 24.043989 BFGS: 275 16:33:56 -709.633850 23.617809 BFGS: 276 16:33:56 -710.308217 23.304961 BFGS: 277 16:33:57 -710.980816 22.900504 BFGS: 278 16:33:57 -711.650446 22.561959 BFGS: 279 16:33:57 -712.320097 22.202125 BFGS: 280 16:33:58 -712.989049 21.860428 BFGS: 281 16:33:58 -713.659130 21.518972 BFGS: 282 16:33:58 -714.330821 21.187257 BFGS: 283 16:33:58 -715.004883 20.857273 BFGS: 284 16:33:58 -715.682083 20.532871 BFGS: 285 16:33:59 -716.362636 20.210272 BFGS: 286 16:33:59 -717.047134 19.902607 BFGS: 287 16:34:00 -717.735153 19.598078 BFGS: 288 16:34:00 -718.427422 19.287526 BFGS: 289 16:34:01 -719.123610 18.983158 BFGS: 290 16:34:01 -719.830833 18.688555 BFGS: 291 16:34:02 -720.527971 18.420443 BFGS: 292 16:34:02 -721.207532 18.167155 BFGS: 293 16:34:03 -721.853088 17.915933 BFGS: 294 16:34:03 -722.457699 17.687774 BFGS: 295 16:34:04 -723.055084 17.423188 BFGS: 296 16:34:05 -723.645271 17.176888 BFGS: 297 16:34:05 -724.257627 16.953833 BFGS: 298 16:34:06 -724.869391 16.690534 BFGS: 299 16:34:06 -725.484473 16.377166 BFGS: 300 16:34:06 -726.109666 16.039709 BFGS: 301 16:34:07 -726.745471 15.775217 BFGS: 302 16:34:07 -727.390229 15.531491 BFGS: 303 16:34:08 -728.028054 15.319278 BFGS: 304 16:34:08 -728.672333 15.128967 BFGS: 305 16:34:09 -729.327740 15.519430 BFGS: 306 16:34:09 -729.986033 15.986342 BFGS: 307 16:34:10 -730.656965 16.412328 BFGS: 308 16:34:10 -731.327792 16.844426 BFGS: 309 16:34:11 -732.007630 17.240860 BFGS: 310 16:34:11 -732.689602 17.628366 BFGS: 311 16:34:12 -733.373841 18.009003 BFGS: 312 16:34:12 -734.058274 18.376270 BFGS: 313 16:34:12 -734.743384 18.739248 BFGS: 314 16:34:13 -735.429404 19.084271 BFGS: 315 16:34:13 -736.112365 19.435282 BFGS: 316 16:34:14 -736.798280 19.758599 BFGS: 317 16:34:14 -737.480157 20.089988 BFGS: 318 16:34:15 -738.159469 20.416393 BFGS: 319 16:34:15 -738.836043 20.742676 BFGS: 320 16:34:16 -739.513459 21.058342 BFGS: 321 16:34:16 -740.201658 21.330059 BFGS: 322 16:34:17 -740.916472 21.528225 BFGS: 323 16:34:17 -741.689241 21.702483 BFGS: 324 16:34:17 -742.349861 21.958607 BFGS: 325 16:34:18 -743.325708 21.716115 BFGS: 326 16:34:18 -744.026535 21.902357 BFGS: 327 16:34:18 -744.704437 22.108481 BFGS: 328 16:34:19 -745.347317 22.406842 BFGS: 329 16:34:19 -745.959899 22.721301 BFGS: 330 16:34:20 -746.565873 23.041441 BFGS: 331 16:34:20 -747.169715 23.362545 BFGS: 332 16:34:21 -747.772213 23.676622 BFGS: 333 16:34:21 -748.371599 23.993238 BFGS: 334 16:34:21 -748.963986 24.297463 BFGS: 335 16:34:22 -749.551658 24.607235 BFGS: 336 16:34:22 -750.133414 24.917661 BFGS: 337 16:34:23 -750.716461 25.216054 BFGS: 338 16:34:23 -751.305920 25.498125 BFGS: 339 16:34:23 -751.901641 25.756871 BFGS: 340 16:34:24 -752.507639 25.996497 BFGS: 341 16:34:24 -753.120982 26.226582 BFGS: 342 16:34:24 -753.746156 26.426227 BFGS: 343 16:34:24 -754.382708 26.613505 BFGS: 344 16:34:24 -755.025231 26.775378 BFGS: 345 16:34:25 -755.680570 26.914771 BFGS: 346 16:34:25 -756.341489 27.045180 BFGS: 347 16:34:25 -757.010603 27.169345 BFGS: 348 16:34:26 -757.681513 27.275184 BFGS: 349 16:34:26 -758.360099 27.385699 BFGS: 350 16:34:27 -759.036998 27.475515 BFGS: 351 16:34:27 -759.723109 27.567174 BFGS: 352 16:34:27 -760.403390 27.650510 BFGS: 353 16:34:28 -761.084845 27.744693 BFGS: 354 16:34:29 -761.764491 27.833342 BFGS: 355 16:34:29 -762.443113 27.930421 BFGS: 356 16:34:30 -763.115105 28.012652 BFGS: 357 16:34:30 -763.791389 28.105106 BFGS: 358 16:34:30 -764.450089 28.199969 BFGS: 359 16:34:31 -765.119278 28.342220 BFGS: 360 16:34:31 -765.762600 28.857561 BFGS: 361 16:34:32 -766.421782 29.304735 BFGS: 362 16:34:32 -767.054348 29.790225 BFGS: 363 16:34:32 -767.705811 30.183474 BFGS: 364 16:34:33 -768.334654 30.615428 BFGS: 365 16:34:33 -768.971412 30.949112 BFGS: 366 16:34:33 -769.589406 31.338482 BFGS: 367 16:34:34 -770.209246 31.622286 BFGS: 368 16:34:34 -770.825682 31.940421 BFGS: 369 16:34:35 -771.430448 32.175306 BFGS: 370 16:34:35 -772.039859 32.416829 BFGS: 371 16:34:36 -772.623668 32.594615 BFGS: 372 16:34:36 -773.304425 32.778183 BFGS: 373 16:34:37 -773.957984 32.900304 BFGS: 374 16:34:37 -774.620223 33.021262 BFGS: 375 16:34:37 -775.291016 33.111260 BFGS: 376 16:34:38 -775.998935 33.181767 BFGS: 377 16:34:38 -776.717689 33.193057 BFGS: 378 16:34:39 -777.545549 33.213383 BFGS: 379 16:34:39 -778.390966 33.239847 BFGS: 380 16:34:40 -779.222787 33.256152 BFGS: 381 16:34:40 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670 16:37:12 -1461.767215 7.192448 BFGS: 671 16:37:12 -1461.767431 7.187708 BFGS: 672 16:37:13 -1461.767545 7.184083 BFGS: 673 16:37:13 -1461.767950 7.170982 BFGS: 674 16:37:14 -1461.768670 7.151687 BFGS: 675 16:37:14 -1461.770666 7.111836 BFGS: 676 16:37:15 -1461.775594 7.041324 BFGS: 677 16:37:15 -1461.788591 6.909422 BFGS: 678 16:37:16 -1461.822058 6.666498 BFGS: 679 16:37:17 -1461.907960 6.210459 BFGS: 680 16:37:17 -1462.120086 5.937465 BFGS: 681 16:37:18 -1462.518642 5.680671 BFGS: 682 16:37:19 -1462.977604 6.456455 BFGS: 683 16:37:19 -1463.472781 7.141583 BFGS: 684 16:37:19 -1463.982432 7.210349 BFGS: 685 16:37:20 -1464.474506 6.740611 BFGS: 686 16:37:20 -1464.907745 5.784951 BFGS: 687 16:37:21 -1465.229998 4.392720 BFGS: 688 16:37:21 -1465.397520 2.567408 BFGS: 689 16:37:22 -1465.417432 1.902625 BFGS: 690 16:37:22 -1465.419883 1.791479 BFGS: 691 16:37:23 -1465.421086 1.703542 BFGS: 692 16:37:23 -1465.421559 1.749595 BFGS: 693 16:37:24 -1465.421846 1.903884 BFGS: 694 16:37:25 -1465.421939 1.962300 BFGS: 695 16:37:25 -1465.422022 2.057019 BFGS: 696 16:37:26 -1465.422042 2.061152 BFGS: 697 16:37:26 -1465.422111 2.064262 BFGS: 698 16:37:27 -1465.422252 2.054873 BFGS: 699 16:37:28 -1465.422637 2.038934 BFGS: 700 16:37:28 -1465.423468 2.008877 BFGS: 701 16:37:29 -1465.426337 1.937642 BFGS: 702 16:37:29 -1465.433043 1.825671 BFGS: 703 16:37:30 -1465.447676 1.754927 BFGS: 704 16:37:30 -1465.464935 1.772469 BFGS: 705 16:37:31 -1465.484683 1.776305 BFGS: 706 16:37:32 -1465.506312 1.764343 BFGS: 707 16:37:32 -1465.529223 1.746904 BFGS: 708 16:37:33 -1465.553099 1.718733 BFGS: 709 16:37:33 -1465.577593 1.694523 BFGS: 710 16:37:34 -1465.602297 1.661968 BFGS: 711 16:37:34 -1465.626966 1.620966 BFGS: 712 16:37:35 -1465.651350 1.572796 BFGS: 713 16:37:35 -1465.675226 1.518874 BFGS: 714 16:37:36 -1465.698396 1.459041 BFGS: 715 16:37:36 -1465.720678 1.394025 BFGS: 716 16:37:37 -1465.741930 1.324717 BFGS: 717 16:37:38 -1465.762030 1.251452 BFGS: 718 16:37:38 -1465.780842 1.175506 BFGS: 719 16:37:39 -1465.798300 1.096322 BFGS: 720 16:37:39 -1465.814329 1.013833 BFGS: 721 16:37:40 -1465.828860 0.928665 BFGS: 722 16:37:40 -1465.841835 0.843549 BFGS: 723 16:37:41 -1465.853215 0.757034 BFGS: 724 16:37:41 -1465.862933 0.664422 BFGS: 725 16:37:42 -1465.870967 0.574051 BFGS: 726 16:37:42 -1465.877253 0.482270 BFGS: 727 16:37:43 -1465.881752 0.388328 BFGS: 728 16:37:43 -1465.884417 0.297597 BFGS: 729 16:37:44 -1465.885210 0.306702 BFGS: 730 16:37:45 -1465.885225 0.306619 BFGS: 731 16:37:45 -1465.885475 0.324150 BFGS: 732 16:37:46 -1465.885606 0.331015 BFGS: 733 16:37:46 -1465.886046 0.365165 BFGS: 734 16:37:46 -1465.886847 0.400982 BFGS: 735 16:37:47 -1465.888892 0.443269 BFGS: 736 16:37:48 -1465.893509 0.504646 BFGS: 737 16:37:48 -1465.903895 0.671876 BFGS: 738 16:37:49 -1465.923026 0.826504 BFGS: 739 16:37:49 -1465.937257 0.787876 BFGS: 740 16:37:50 -1465.948424 0.671477 BFGS: 741 16:37:50 -1465.957509 0.506500 BFGS: 742 16:37:51 -1465.963796 0.313559 BFGS: 743 16:37:52 -1465.966924 0.087321 BFGS: 744 16:37:52 -1465.967117 0.016889 BFGS: 745 16:37:53 -1465.967123 0.008700 BFGS: 746 16:37:53 -1465.967125 0.001179 BFGS: 747 16:37:54 -1465.967125 0.000407 BFGS: 748 16:37:54 -1465.967125 0.000078 BFGS: 749 16:37:55 -1465.967125 0.000035 BFGS: 750 16:37:56 -1465.967125 0.000006 BFGS: 751 16:37:57 -1465.967125 0.000002 BFGS: 752 16:37:57 -1465.967125 0.000001 BFGS: 753 16:37:58 -1465.967125 0.000000 BFGS: 754 16:37:58 -1465.967125 0.000000 BFGS: 755 16:37:59 -1465.967125 0.000000 BFGS: 756 16:38:00 -1465.967125 0.000000 BFGS: 757 16:38:00 -1465.967125 0.000000 Minimization converged after 757 steps. Maximum force component: 6.021027414658804e-09 eV/Angstrom Maximum stress component: 8.004960087218403e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.90726145 0.69426029 0.19973738] [0.09273855 0.30573971 0.69973738] [0.30573971 0.90726145 0.44973738] [0.69426029 0.09273855 0.94973738] [0.19301123 0.11696261 0.29138693] [0.80698877 0.88303739 0.79138693] [0.88303739 0.19301123 0.54138693] [0.11696261 0.80698877 0.04138693] [0.63497073 0.31675657 0.39428673] [0.36502927 0.68324343 0.89428673] [0.68324343 0.63497073 0.64428673] [0.31675657 0.36502927 0.14428673] [0.72696954 0.51956459 0.29372626] [0.27303046 0.48043541 0.79372626] [0.48043541 0.72696954 0.54372626] [0.51956459 0.27303046 0.04372626] [0.95892149 0.47610424 0.31087197] [0.04107851 0.52389576 0.81087197] [0.52389576 0.95892149 0.56087197] [0.47610424 0.04107851 0.06087197] [0.70157192 0.19365419 0.24411159] [0.29842808 0.80634581 0.74411159] [0.80634581 0.70157192 0.49411159] [0.19365419 0.29842808 0.99411159] [0.3663297 0.62082507 0.29110554] [0.6336703 0.37917493 0.79110554] [0.37917493 0.3663297 0.54110554] [0.62082507 0.6336703 0.04110554] [0.80152153 0.82000104 0.35304068] [0.19847847 0.17999896 0.85304068] [0.17999896 0.80152153 0.60304068] [0.82000104 0.19847847 0.10304068] [0.1292086 0.43473702 0.4135489 ] [0.8707914 0.56526298 0.9135489 ] [0.56526298 0.1292086 0.6635489 ] [0.43473702 0.8707914 0.1635489 ]] cellpar = Cell([[2.534194816688228, -0.0012580528386674937, 1.5837250743299031e-22], [0.0012580528386675228, 2.534194816688292, 1.4108544828701524e-18], [-1.5790986029944018e-24, 1.2130751173468083e-18, 8.569434350201746]]) forces = [[-2.21751390e-10 5.97145918e-10 -6.02102741e-09] [ 2.21751390e-10 -5.97145918e-10 -6.02102741e-09] [-5.97145918e-10 -2.21751390e-10 -6.02102741e-09] [ 5.97145918e-10 2.21751390e-10 -6.02102741e-09] [-1.00604706e-09 -2.45843046e-09 -2.29033899e-09] [ 1.00604706e-09 2.45843046e-09 -2.29033899e-09] [ 2.45843046e-09 -1.00604706e-09 -2.29033899e-09] [-2.45843046e-09 1.00604706e-09 -2.29033899e-09] [-2.13971046e-09 -1.46238717e-09 -2.97807703e-09] [ 2.13971046e-09 1.46238717e-09 -2.97807703e-09] [ 1.46238717e-09 -2.13971046e-09 -2.97807703e-09] [-1.46238717e-09 2.13971046e-09 -2.97807703e-09] [-2.81001175e-09 -4.29010642e-10 3.09036881e-09] [ 2.81001175e-09 4.29010642e-10 3.09036881e-09] [ 4.29010642e-10 -2.81001175e-09 3.09036881e-09] [-4.29010642e-10 2.81001175e-09 3.09036881e-09] [ 2.06059852e-09 -1.97494750e-09 3.11393725e-09] [-2.06059852e-09 1.97494750e-09 3.11393725e-09] [ 1.97494750e-09 2.06059852e-09 3.11393725e-09] [-1.97494750e-09 -2.06059852e-09 3.11393725e-09] [ 2.93350234e-10 -1.89826009e-09 2.85249766e-10] [-2.93350234e-10 1.89826009e-09 2.85249766e-10] [ 1.89826009e-09 2.93350234e-10 2.85249766e-10] [-1.89826009e-09 -2.93350234e-10 2.85249766e-10] [ 6.15700095e-10 5.15562343e-10 2.22356570e-09] [-6.15700095e-10 -5.15562343e-10 2.22356570e-09] [-5.15562343e-10 6.15700095e-10 2.22356570e-09] [ 5.15562343e-10 -6.15700095e-10 2.22356570e-09] [-1.50985407e-09 2.28282331e-09 3.11945360e-09] [ 1.50985407e-09 -2.28282331e-09 3.11945360e-09] [-2.28282331e-09 -1.50985407e-09 3.11945360e-09] [ 2.28282331e-09 1.50985407e-09 3.11945360e-09] [-2.61893728e-10 5.17276920e-09 -5.43161081e-10] [ 2.61893728e-10 -5.17276920e-09 -5.43161081e-10] [-5.17276920e-09 -2.61893728e-10 -5.43161081e-10] [ 5.17276920e-09 2.61893728e-10 -5.43161081e-10]] stress = [ 2.49378201e-10 2.49378201e-10 -8.00496009e-10 4.03035472e-28 1.73266339e-33 -4.55510689e-30] energy per atom = -40.72130902336366 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0