element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB5CD2_aP18_1_2a_10a_2a_4a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7248', '0.70348561', '0.93198311', '104.1179', '89.9974', '89.8579', '0.2901858', '0.59683011', '0.95957778', '0.70946532', '0.60025081', '0.45995205', '0.020737512', '0.94412231', '0.53659195', '0.35502336', '0.43456829', '0.042171065', '0.64356348', '0.43906278', '0.54239631', '0.97955147', '0.94489816', '0.036471961', '0.22068755', '0.89988115', '0.36589478', '0.77942043', '0.90268972', '0.86636164', '0.22617584', '0.79298139', '0.6132653', '0.77403363', '0.79604828', '0.1137954', '0.22634439', '0.15747126', '0.61484786', '0.77425246', '0.16049177', '0.1152469', '0.82453987', '0.95237839', '0.032161065', '0.17577459', '0.94989034', '0.53182394', '0.72551532', '0.52297014', '0.2515819', '0.27456853', '0.51972712', '0.7511992', '0.76243619', '0.84476654', '0.58089972', '0.23772427', '0.84217144', '0.08036118'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.2901858 0.59683011 0.95957778] [0.70946532 0.60025081 0.45995205] [0.02073751 0.94412231 0.53659195] [0.35502336 0.43456829 0.04217107] [0.64356348 0.43906278 0.54239631] [0.97955147 0.94489816 0.03647196] [0.22068755 0.89988115 0.36589478] [0.77942043 0.90268972 0.86636164] [0.22617584 0.79298139 0.6132653 ] [0.77403363 0.79604828 0.1137954 ] [0.22634439 0.15747126 0.61484786] [0.77425246 0.16049177 0.1152469 ] [0.82453987 0.95237839 0.03216107] [0.17577459 0.94989034 0.53182394] [0.72551532 0.52297014 0.2515819 ] [0.27456853 0.51972712 0.7511992 ] [0.76243619 0.84476654 0.58089972] [0.23772427 0.84217144 0.08036118]] spacegroup = 1 cell = [[6.7248, 0, 0], [0.011732905923487, 4.7307854505271, 0], [0.00028440559030555, -1.5287370890936, 6.0780972015544]] ========================================= Step Time Energy fmax BFGS: 0 18:44:42 -70.702321 100.066788 BFGS: 1 18:44:43 -88.407024 28.178147 BFGS: 2 18:44:44 -88.966614 31.519673 BFGS: 3 18:44:45 -87.783382 44.045112 BFGS: 4 18:44:46 -89.999744 24.728553 BFGS: 5 18:44:47 -90.436783 20.663936 BFGS: 6 18:44:48 -92.628894 14.064669 BFGS: 7 18:44:48 -88.820991 63.483214 BFGS: 8 18:44:49 -88.117241 33.274703 BFGS: 9 18:44:50 -90.059933 27.404195 BFGS: 10 18:44:51 -92.477088 24.238515 BFGS: 11 18:44:51 -90.998182 32.065980 BFGS: 12 18:44:52 -93.017934 13.623685 BFGS: 13 18:44:53 -92.077192 35.159580 BFGS: 14 18:44:54 -91.801421 41.801711 BFGS: 15 18:44:54 -91.877037 72.754428 BFGS: 16 18:44:55 -92.997477 27.043515 BFGS: 17 18:44:56 -93.720416 20.873992 BFGS: 18 18:44:58 -94.625164 28.656037 BFGS: 19 18:44:58 -96.353964 9.457906 BFGS: 20 18:44:59 -97.835889 10.143719 BFGS: 21 18:45:00 -99.259484 22.318259 BFGS: 22 18:45:01 -101.822551 12.604183 BFGS: 23 18:45:02 -103.758964 9.288289 BFGS: 24 18:45:03 -104.652696 37.356466 BFGS: 25 18:45:04 -105.525113 30.675023 BFGS: 26 18:45:05 -106.767466 29.877278 BFGS: 27 18:45:06 -108.351699 18.896251 BFGS: 28 18:45:07 -109.764409 14.319090 BFGS: 29 18:45:07 -111.732617 15.580482 BFGS: 30 18:45:08 -114.577411 13.190632 BFGS: 31 18:45:09 -116.548792 15.282682 BFGS: 32 18:45:10 -117.235108 19.049061 BFGS: 33 18:45:11 -118.058840 12.273105 BFGS: 34 18:45:12 -118.965403 7.881085 BFGS: 35 18:45:12 -119.825221 7.696172 BFGS: 36 18:45:13 -120.688897 10.360396 BFGS: 37 18:45:14 -121.546489 13.513137 BFGS: 38 18:45:15 -122.399837 16.150095 BFGS: 39 18:45:16 -123.278418 18.133805 BFGS: 40 18:45:17 -124.198846 21.400721 BFGS: 41 18:45:18 -125.150781 24.233044 BFGS: 42 18:45:19 -126.148683 25.470914 BFGS: 43 18:45:20 -127.202899 30.944707 BFGS: 44 18:45:21 -128.413165 33.526362 BFGS: 45 18:45:22 -130.146526 30.535367 BFGS: 46 18:45:23 -131.604641 29.716955 BFGS: 47 18:45:25 -133.852486 28.762968 BFGS: 48 18:45:26 -135.998549 28.192404 BFGS: 49 18:45:27 -138.038589 26.353458 BFGS: 50 18:45:28 -139.995566 24.091230 BFGS: 51 18:45:29 -141.919751 23.674256 BFGS: 52 18:45:30 -143.721169 22.290004 BFGS: 53 18:45:31 -145.231389 21.857127 BFGS: 54 18:45:32 -146.735199 28.600754 BFGS: 55 18:45:33 -148.236946 34.801529 BFGS: 56 18:45:34 -149.863071 39.906101 BFGS: 57 18:45:35 -151.575569 43.877500 BFGS: 58 18:45:36 -153.426649 45.490605 BFGS: 59 18:45:37 -155.344024 52.270501 BFGS: 60 18:45:39 -157.324596 60.301534 BFGS: 61 18:45:40 -159.187663 67.216572 BFGS: 62 18:45:41 -160.969910 69.916305 BFGS: 63 18:45:42 -162.748251 74.618806 BFGS: 64 18:45:43 -164.602437 81.447002 BFGS: 65 18:45:44 -166.418406 79.596615 BFGS: 66 18:45:45 -168.286473 83.026092 BFGS: 67 18:45:46 -170.264117 83.242531 BFGS: 68 18:45:47 -172.466884 80.642195 BFGS: 69 18:45:48 -174.748050 81.188692 BFGS: 70 18:45:49 -177.101647 80.375527 BFGS: 71 18:45:50 -179.356167 83.069175 BFGS: 72 18:45:51 -181.508646 86.638298 BFGS: 73 18:45:52 -183.632409 89.772966 BFGS: 74 18:45:53 -186.295191 91.218227 BFGS: 75 18:45:54 -188.805997 91.485111 BFGS: 76 18:45:55 -191.397731 81.855083 BFGS: 77 18:45:56 -194.000308 75.975022 BFGS: 78 18:45:57 -196.570855 68.722966 BFGS: 79 18:45:58 -198.934450 61.933200 BFGS: 80 18:45:59 -201.132092 56.703915 BFGS: 81 18:46:00 -203.295396 51.277758 BFGS: 82 18:46:01 -205.390204 46.677532 BFGS: 83 18:46:02 -207.489098 41.063414 BFGS: 84 18:46:04 -209.421108 37.054307 BFGS: 85 18:46:05 -211.329873 32.017932 BFGS: 86 18:46:06 -213.052202 28.874998 BFGS: 87 18:46:07 -214.670046 28.261140 BFGS: 88 18:46:08 -216.226876 28.290893 BFGS: 89 18:46:09 -217.711218 28.046808 BFGS: 90 18:46:10 -219.119948 27.418708 BFGS: 91 18:46:11 -220.478953 26.957808 BFGS: 92 18:46:12 -221.769010 26.297070 BFGS: 93 18:46:13 -223.023186 25.785760 BFGS: 94 18:46:14 -224.239302 25.284609 BFGS: 95 18:46:15 -225.441224 24.727605 BFGS: 96 18:46:16 -226.623595 24.690108 BFGS: 97 18:46:17 -227.804815 25.066497 BFGS: 98 18:46:18 -228.986122 25.260246 BFGS: 99 18:46:19 -230.157829 25.569309 BFGS: 100 18:46:20 -231.346138 25.771277 BFGS: 101 18:46:21 -232.518720 26.001267 BFGS: 102 18:46:22 -233.695383 26.209759 BFGS: 103 18:46:23 -234.859177 26.388195 BFGS: 104 18:46:24 -235.996882 26.560685 BFGS: 105 18:46:25 -237.108415 26.718994 BFGS: 106 18:46:26 -238.180830 26.854993 BFGS: 107 18:46:27 -239.233336 26.981679 BFGS: 108 18:46:27 -240.270046 27.065903 BFGS: 109 18:46:28 -241.302243 27.105093 BFGS: 110 18:46:29 -242.327521 27.072568 BFGS: 111 18:46:30 -243.344692 27.324126 BFGS: 112 18:46:30 -244.351657 28.708635 BFGS: 113 18:46:31 -245.338524 30.101100 BFGS: 114 18:46:32 -246.309491 31.203317 BFGS: 115 18:46:32 -247.234637 32.663872 BFGS: 116 18:46:33 -248.127614 33.058893 BFGS: 117 18:46:34 -248.958034 33.585608 BFGS: 118 18:46:34 -249.713959 33.458560 BFGS: 119 18:46:35 -250.428389 32.688437 BFGS: 120 18:46:36 -251.091955 32.750818 BFGS: 121 18:46:36 -251.727617 31.413099 BFGS: 122 18:46:37 -252.353057 31.335614 BFGS: 123 18:46:38 -252.966654 30.578097 BFGS: 124 18:46:38 -253.580872 30.146838 BFGS: 125 18:46:39 -254.199936 29.856653 BFGS: 126 18:46:40 -254.823676 29.615709 BFGS: 127 18:46:40 -255.446549 29.476298 BFGS: 128 18:46:41 -256.068462 29.509502 BFGS: 129 18:46:42 -256.692395 29.549648 BFGS: 130 18:46:43 -257.320205 29.141213 BFGS: 131 18:46:43 -257.950963 29.801772 BFGS: 132 18:46:44 -258.575468 30.423925 BFGS: 133 18:46:45 -259.194446 31.181453 BFGS: 134 18:46:46 -259.810014 32.074449 BFGS: 135 18:46:46 -260.423165 33.014406 BFGS: 136 18:46:47 -261.036433 34.150048 BFGS: 137 18:46:48 -261.650362 35.173979 BFGS: 138 18:46:48 -262.266104 36.418066 BFGS: 139 18:46:49 -262.884370 37.542795 BFGS: 140 18:46:50 -263.504916 38.775748 BFGS: 141 18:46:50 -264.127297 39.925872 BFGS: 142 18:46:51 -264.751708 41.088881 BFGS: 143 18:46:52 -265.376347 42.135582 BFGS: 144 18:46:52 -266.002537 43.123473 BFGS: 145 18:46:53 -266.624564 43.934255 BFGS: 146 18:46:54 -267.244873 44.552328 BFGS: 147 18:46:54 -267.853097 44.924505 BFGS: 148 18:46:55 -268.459161 46.753321 BFGS: 149 18:46:55 -269.062533 48.450789 BFGS: 150 18:46:56 -269.670772 49.774213 BFGS: 151 18:46:57 -270.278354 50.935963 BFGS: 152 18:46:57 -270.885439 51.769076 BFGS: 153 18:46:58 -271.489007 52.503218 BFGS: 154 18:46:59 -272.093057 53.015865 BFGS: 155 18:46:59 -272.695634 53.637865 BFGS: 156 18:47:00 -273.300402 54.100282 BFGS: 157 18:47:00 -273.903409 55.907170 BFGS: 158 18:47:01 -274.507293 57.906480 BFGS: 159 18:47:02 -275.111578 59.836481 BFGS: 160 18:47:02 -275.715976 61.699694 BFGS: 161 18:47:03 -276.338925 63.252114 BFGS: 162 18:47:04 -276.958993 64.860078 BFGS: 163 18:47:04 -277.566418 66.878234 BFGS: 164 18:47:05 -278.173669 68.764539 BFGS: 165 18:47:05 -278.813330 71.615093 BFGS: 166 18:47:06 -279.420245 65.900978 BFGS: 167 18:47:07 -280.197822 66.320281 BFGS: 168 18:47:07 -280.961806 70.057232 BFGS: 169 18:47:08 -281.686405 73.916394 BFGS: 170 18:47:09 -282.383579 76.186971 BFGS: 171 18:47:09 -283.076078 78.833702 BFGS: 172 18:47:10 -283.779371 81.026051 BFGS: 173 18:47:10 -284.491614 83.218136 BFGS: 174 18:47:11 -285.190589 85.366761 BFGS: 175 18:47:12 -285.875034 87.474620 BFGS: 176 18:47:12 -286.573067 89.438986 BFGS: 177 18:47:13 -287.298516 91.894855 BFGS: 178 18:47:14 -288.067042 94.461699 BFGS: 179 18:47:14 -288.859550 96.953291 BFGS: 180 18:47:15 -289.669463 99.543684 BFGS: 181 18:47:16 -290.489949 101.971653 BFGS: 182 18:47:16 -291.325987 104.243735 BFGS: 183 18:47:17 -292.179038 106.157213 BFGS: 184 18:47:18 -293.053577 107.976627 BFGS: 185 18:47:18 -293.945806 109.087358 BFGS: 186 18:47:19 -294.862585 110.543994 BFGS: 187 18:47:20 -295.796237 110.602435 BFGS: 188 18:47:20 -296.752691 111.728204 BFGS: 189 18:47:21 -297.740237 110.893821 BFGS: 190 18:47:22 -298.741610 111.437519 BFGS: 191 18:47:22 -299.796758 109.922484 BFGS: 192 18:47:23 -300.832577 109.758667 BFGS: 193 18:47:24 -301.940825 108.299998 BFGS: 194 18:47:24 -303.032889 107.230968 BFGS: 195 18:47:25 -304.174941 106.304357 BFGS: 196 18:47:26 -305.330395 104.953721 BFGS: 197 18:47:26 -306.490673 103.781476 BFGS: 198 18:47:27 -307.841038 102.059957 BFGS: 199 18:47:28 -309.185349 98.812131 BFGS: 200 18:47:28 -310.839464 98.167930 BFGS: 201 18:47:29 -312.460131 94.124897 BFGS: 202 18:47:30 -314.253775 93.243823 BFGS: 203 18:47:30 -316.046806 90.731626 BFGS: 204 18:47:31 -317.791656 92.567310 BFGS: 205 18:47:31 -319.516433 95.961970 BFGS: 206 18:47:32 -321.203178 97.921819 BFGS: 207 18:47:33 -322.865076 99.625798 BFGS: 208 18:47:33 -324.567541 99.076025 BFGS: 209 18:47:34 -326.267260 98.510995 BFGS: 210 18:47:35 -328.006765 95.914189 BFGS: 211 18:47:35 -329.687450 93.998037 BFGS: 212 18:47:36 -331.331102 91.181248 BFGS: 213 18:47:37 -332.926455 88.422647 BFGS: 214 18:47:37 -334.536761 85.909913 BFGS: 215 18:47:38 -336.143639 83.077925 BFGS: 216 18:47:39 -337.799672 80.475189 BFGS: 217 18:47:39 -339.504802 77.339594 BFGS: 218 18:47:40 -341.423643 72.248731 BFGS: 219 18:47:41 -343.102524 68.376935 BFGS: 220 18:47:41 -344.690434 64.218327 BFGS: 221 18:47:42 -346.274024 57.969261 BFGS: 222 18:47:43 -347.721586 53.938232 BFGS: 223 18:47:43 -349.178582 50.953057 BFGS: 224 18:47:44 -350.581140 48.572087 BFGS: 225 18:47:45 -351.993325 46.352582 BFGS: 226 18:47:45 -353.396911 44.393129 BFGS: 227 18:47:46 -354.800340 42.633317 BFGS: 228 18:47:47 -356.197110 41.001292 BFGS: 229 18:47:47 -357.595939 39.470036 BFGS: 230 18:47:48 -358.997869 37.930811 BFGS: 231 18:47:49 -360.426107 36.284175 BFGS: 232 18:47:49 -361.887812 39.023055 BFGS: 233 18:47:50 -363.424591 43.163122 BFGS: 234 18:47:51 -365.078025 47.528964 BFGS: 235 18:47:51 -366.811168 51.015137 BFGS: 236 18:47:52 -368.588669 54.907724 BFGS: 237 18:47:53 -370.401180 57.290258 BFGS: 238 18:47:53 -372.240210 60.813457 BFGS: 239 18:47:54 -374.111471 61.967288 BFGS: 240 18:47:55 -375.840176 64.325536 BFGS: 241 18:47:55 -377.515460 65.603481 BFGS: 242 18:47:56 -379.118437 65.799126 BFGS: 243 18:47:57 -380.646873 66.534874 BFGS: 244 18:47:57 -382.170033 66.050325 BFGS: 245 18:47:58 -383.685970 66.182584 BFGS: 246 18:47:59 -385.254218 65.345438 BFGS: 247 18:48:00 -386.879779 65.224558 BFGS: 248 18:48:00 -388.618997 64.037910 BFGS: 249 18:48:01 -390.438027 63.872036 BFGS: 250 18:48:02 -392.428909 62.294009 BFGS: 251 18:48:02 -394.404678 61.629317 BFGS: 252 18:48:03 -396.593640 60.132300 BFGS: 253 18:48:04 -398.560530 57.952068 BFGS: 254 18:48:05 -400.545288 59.119451 BFGS: 255 18:48:05 -402.289601 59.984228 BFGS: 256 18:48:06 -403.872051 60.255738 BFGS: 257 18:48:07 -405.301749 60.574025 BFGS: 258 18:48:07 -406.618963 60.809761 BFGS: 259 18:48:08 -407.869552 61.061892 BFGS: 260 18:48:09 -409.073336 61.454711 BFGS: 261 18:48:09 -410.260314 61.786395 BFGS: 262 18:48:10 -411.430873 62.204663 BFGS: 263 18:48:11 -412.602680 62.508074 BFGS: 264 18:48:12 -413.773187 62.810740 BFGS: 265 18:48:12 -414.947611 63.012274 BFGS: 266 18:48:13 -416.130028 63.124560 BFGS: 267 18:48:14 -417.321595 63.015397 BFGS: 268 18:48:14 -418.510195 62.815485 BFGS: 269 18:48:15 -419.698417 62.476102 BFGS: 270 18:48:16 -420.880604 62.077319 BFGS: 271 18:48:17 -422.055607 61.621850 BFGS: 272 18:48:17 -423.223604 61.137116 BFGS: 273 18:48:18 -424.389176 60.569898 BFGS: 274 18:48:19 -425.576311 59.732317 BFGS: 275 18:48:19 -426.685660 59.251334 BFGS: 276 18:48:20 -427.756253 58.892633 BFGS: 277 18:48:21 -428.790466 58.658204 BFGS: 278 18:48:21 -429.897984 58.428292 BFGS: 279 18:48:22 -430.959007 58.607416 BFGS: 280 18:48:23 -432.045042 58.721658 BFGS: 281 18:48:23 -433.140155 59.051843 BFGS: 282 18:48:24 -434.266542 59.390961 BFGS: 283 18:48:25 -435.415308 59.845111 BFGS: 284 18:48:25 -436.604671 60.283867 BFGS: 285 18:48:26 -437.816671 60.629069 BFGS: 286 18:48:27 -439.044152 60.748030 BFGS: 287 18:48:27 -440.262713 60.564311 BFGS: 288 18:48:28 -441.467535 60.200576 BFGS: 289 18:48:29 -442.651491 59.662693 BFGS: 290 18:48:29 -443.819232 59.120397 BFGS: 291 18:48:30 -444.974081 58.512599 BFGS: 292 18:48:31 -446.117722 58.025690 BFGS: 293 18:48:31 -447.261554 57.429070 BFGS: 294 18:48:32 -448.394421 57.101342 BFGS: 295 18:48:33 -449.543599 56.517069 BFGS: 296 18:48:33 -450.683387 56.159466 BFGS: 297 18:48:34 -451.718376 56.347176 BFGS: 298 18:48:35 -453.168659 54.352192 BFGS: 299 18:48:35 -454.847990 48.594066 BFGS: 300 18:48:36 -456.413365 47.979943 BFGS: 301 18:48:37 -457.778146 48.179108 BFGS: 302 18:48:37 -458.989788 48.394195 BFGS: 303 18:48:38 -460.620060 48.921387 BFGS: 304 18:48:39 -461.555787 48.880243 BFGS: 305 18:48:39 -462.435390 48.876951 BFGS: 306 18:48:40 -463.291719 48.884266 BFGS: 307 18:48:41 -464.200306 48.897896 BFGS: 308 18:48:41 -465.273546 50.840582 BFGS: 309 18:48:42 -466.613081 56.501264 BFGS: 310 18:48:43 -468.295184 63.346703 BFGS: 311 18:48:44 -470.048084 70.225797 BFGS: 312 18:48:44 -471.703716 76.654486 BFGS: 313 18:48:45 -473.281602 82.689101 BFGS: 314 18:48:46 -474.831777 88.486046 BFGS: 315 18:48:46 -476.390015 94.018502 BFGS: 316 18:48:47 -477.986784 99.444400 BFGS: 317 18:48:48 -479.629209 104.648555 BFGS: 318 18:48:48 -481.336289 109.917826 BFGS: 319 18:48:49 -483.092801 114.665203 BFGS: 320 18:48:50 -484.912548 119.615929 BFGS: 321 18:48:50 -486.771784 123.570787 BFGS: 322 18:48:51 -488.661818 127.282427 BFGS: 323 18:48:52 -490.622122 130.513553 BFGS: 324 18:48:52 -492.532151 131.771946 BFGS: 325 18:48:53 -494.528998 133.789899 BFGS: 326 18:48:54 -496.500807 133.094202 BFGS: 327 18:48:54 -498.519094 132.972273 BFGS: 328 18:48:55 -500.550152 130.981981 BFGS: 329 18:48:56 -502.589681 129.586123 BFGS: 330 18:48:56 -504.653564 127.042373 BFGS: 331 18:48:57 -506.711461 125.155679 BFGS: 332 18:48:58 -508.801689 122.552439 BFGS: 333 18:48:58 -510.885651 120.375158 BFGS: 334 18:48:59 -512.999325 117.996468 BFGS: 335 18:49:00 -515.128295 115.630149 BFGS: 336 18:49:01 -517.285668 113.325665 BFGS: 337 18:49:01 -519.463524 111.060065 BFGS: 338 18:49:02 -521.658299 108.890357 BFGS: 339 18:49:03 -523.868291 106.796817 BFGS: 340 18:49:04 -526.086006 104.823828 BFGS: 341 18:49:04 -528.291149 102.943557 BFGS: 342 18:49:05 -530.453016 101.115377 BFGS: 343 18:49:06 -532.548350 99.398865 BFGS: 344 18:49:07 -534.636474 97.431403 BFGS: 345 18:49:07 -536.644227 95.682483 BFGS: 346 18:49:08 -538.667373 93.263194 BFGS: 347 18:49:09 -540.583571 91.405389 BFGS: 348 18:49:09 -542.521032 88.507776 BFGS: 349 18:49:10 -544.336617 86.562794 BFGS: 350 18:49:11 -546.170145 83.275486 BFGS: 351 18:49:12 -547.872039 81.281956 BFGS: 352 18:49:12 -549.563809 77.922528 BFGS: 353 18:49:13 -551.129532 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BFGS: 1017 19:00:48 -767.838337 4.028780 BFGS: 1018 19:00:49 -767.839291 3.995933 BFGS: 1019 19:00:49 -767.840690 3.963712 BFGS: 1020 19:00:50 -767.841793 3.939132 BFGS: 1021 19:00:51 -767.843444 3.914473 BFGS: 1022 19:00:52 -767.845288 3.891183 BFGS: 1023 19:00:54 -767.847495 3.871147 BFGS: 1024 19:00:55 -767.849931 3.853413 BFGS: 1025 19:00:56 -767.852732 3.837292 BFGS: 1026 19:00:57 -767.855690 3.821713 BFGS: 1027 19:00:58 -767.859145 3.808264 BFGS: 1028 19:00:59 -767.862420 3.794341 BFGS: 1029 19:01:00 -767.866377 3.782431 BFGS: 1030 19:01:00 -767.870274 3.769954 BFGS: 1031 19:01:01 -767.874676 3.758418 BFGS: 1032 19:01:02 -767.879190 3.747329 BFGS: 1033 19:01:03 -767.884100 3.736840 BFGS: 1034 19:01:04 -767.889161 3.726840 BFGS: 1035 19:01:05 -767.894595 3.717050 BFGS: 1036 19:01:06 -767.900144 3.707507 BFGS: 1037 19:01:06 -767.906111 3.697845 BFGS: 1038 19:01:07 -767.912047 3.688076 BFGS: 1039 19:01:08 -767.918597 3.678023 BFGS: 1040 19:01:09 -767.924745 3.667321 BFGS: 1041 19:01:11 -767.931763 3.656612 BFGS: 1042 19:01:12 -767.938364 3.644847 BFGS: 1043 19:01:13 -767.945650 3.633842 BFGS: 1044 19:01:14 -767.952839 3.621337 BFGS: 1045 19:01:15 -767.960486 3.608443 BFGS: 1046 19:01:16 -767.968156 3.594663 BFGS: 1047 19:01:17 -767.976218 3.580579 BFGS: 1048 19:01:18 -767.984305 3.565362 BFGS: 1049 19:01:19 -767.992808 3.549802 BFGS: 1050 19:01:20 -768.001235 3.532671 BFGS: 1051 19:01:21 -768.010227 3.515501 BFGS: 1052 19:01:21 -768.018843 3.495845 BFGS: 1053 19:01:22 -768.028369 3.477166 BFGS: 1054 19:01:23 -768.037122 3.454848 BFGS: 1055 19:01:24 -768.046883 3.433937 BFGS: 1056 19:01:25 -768.056171 3.409907 BFGS: 1057 19:01:25 -768.066142 3.386126 BFGS: 1058 19:01:26 -768.075895 3.360542 BFGS: 1059 19:01:27 -768.086116 3.334059 BFGS: 1060 19:01:28 -768.096260 3.305558 BFGS: 1061 19:01:28 -768.106799 3.276392 BFGS: 1062 19:01:29 -768.117242 3.245678 BFGS: 1063 19:01:30 -768.128146 3.214037 BFGS: 1064 19:01:31 -768.138803 3.179707 BFGS: 1065 19:01:32 -768.150123 3.145954 BFGS: 1066 19:01:33 -768.160814 3.108176 BFGS: 1067 19:01:34 -768.172530 3.073363 BFGS: 1068 19:01:35 -768.183291 3.032070 BFGS: 1069 19:01:36 -768.195061 2.993516 BFGS: 1070 19:01:37 -768.206233 2.949956 BFGS: 1071 19:01:38 -768.218027 2.908487 BFGS: 1072 19:01:39 -768.229515 2.860431 BFGS: 1073 19:01:40 -768.241399 2.815486 BFGS: 1074 19:01:41 -768.253128 2.764601 BFGS: 1075 19:01:42 -768.265158 2.715708 BFGS: 1076 19:01:43 -768.276988 2.662055 BFGS: 1077 19:01:44 -768.289145 2.608698 BFGS: 1078 19:01:45 -768.300865 2.553148 BFGS: 1079 19:01:46 -768.313305 2.496669 BFGS: 1080 19:01:46 -768.324689 2.437188 BFGS: 1081 19:01:47 -768.337245 2.375773 BFGS: 1082 19:01:48 -768.348431 2.315189 BFGS: 1083 19:01:49 -768.360614 2.246568 BFGS: 1084 19:01:50 -768.371917 2.186768 BFGS: 1085 19:01:51 -768.383512 2.112403 BFGS: 1086 19:01:52 -768.394855 2.048185 BFGS: 1087 19:01:53 -768.405804 1.969627 BFGS: 1088 19:01:53 -768.416993 1.900850 BFGS: 1089 19:01:54 -768.427292 1.822131 BFGS: 1090 19:01:55 -768.438066 1.746983 BFGS: 1091 19:01:57 -768.447630 1.667255 BFGS: 1092 19:01:58 -768.457851 1.586316 BFGS: 1093 19:01:59 -768.466747 1.508232 BFGS: 1094 19:02:00 -768.476129 1.423792 BFGS: 1095 19:02:01 -768.484472 1.342373 BFGS: 1096 19:02:01 -768.492951 1.255469 BFGS: 1097 19:02:02 -768.500639 1.169239 BFGS: 1098 19:02:03 -768.508261 1.080119 BFGS: 1099 19:02:04 -768.515061 0.991501 BFGS: 1100 19:02:05 -768.521761 0.898874 BFGS: 1101 19:02:06 -768.527477 0.808886 BFGS: 1102 19:02:07 -768.533268 0.712385 BFGS: 1103 19:02:08 -768.537750 0.623925 BFGS: 1104 19:02:09 -768.542387 0.525652 BFGS: 1105 19:02:11 -768.545905 0.433177 BFGS: 1106 19:02:12 -768.549203 0.360010 BFGS: 1107 19:02:13 -768.551682 0.275923 BFGS: 1108 19:02:14 -768.553658 0.219290 BFGS: 1109 19:02:15 -768.554872 0.136779 BFGS: 1110 19:02:17 -768.555357 0.095270 BFGS: 1111 19:02:18 -768.555387 0.180797 BFGS: 1112 19:02:19 -768.555462 0.065900 BFGS: 1113 19:02:20 -768.555490 0.050837 BFGS: 1114 19:02:21 -768.555513 0.043645 BFGS: 1115 19:02:22 -768.555554 0.036038 BFGS: 1116 19:02:24 -768.555557 0.009275 BFGS: 1117 19:02:25 -768.555558 0.003171 BFGS: 1118 19:02:26 -768.555558 0.001394 BFGS: 1119 19:02:27 -768.555558 0.000543 BFGS: 1120 19:02:28 -768.555558 0.000262 BFGS: 1121 19:02:29 -768.555558 0.000158 BFGS: 1122 19:02:29 -768.555558 0.000066 BFGS: 1123 19:02:30 -768.555558 0.000031 BFGS: 1124 19:02:31 -768.555558 0.000008 BFGS: 1125 19:02:32 -768.555558 0.000003 BFGS: 1126 19:02:33 -768.555558 0.000001 BFGS: 1127 19:02:34 -768.555558 0.000001 BFGS: 1128 19:02:35 -768.555558 0.000000 BFGS: 1129 19:02:35 -768.555558 0.000000 BFGS: 1130 19:02:36 -768.555558 0.000000 BFGS: 1131 19:02:37 -768.555558 0.000000 BFGS: 1132 19:02:38 -768.555558 0.000000 BFGS: 1133 19:02:39 -768.555558 0.000000 BFGS: 1134 19:02:39 -768.555558 0.000000 BFGS: 1135 19:02:40 -768.555558 0.000000 BFGS: 1136 19:02:41 -768.555558 0.000000 BFGS: 1137 19:02:42 -768.555558 0.000000 BFGS: 1138 19:02:43 -768.555558 0.000000 Minimization converged after 1138 steps. Maximum force component: 1.3277252242527982e-08 eV/Angstrom Maximum stress component: 1.5516434210661723e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'O', 'O', 'O', 'O'] basis = [[0.26633123 0.47970383 0.99298015] [0.94208163 0.33523493 0.33952445] [0.68618302 0.13829893 0.15427699] [0.17405253 0.93777878 0.07952253] [0.96809148 0.01242376 0.5476474 ] [0.01512096 0.20113218 0.7856693 ] [0.05296391 0.73952583 0.43152229] [0.69235016 0.63586928 0.65113053] [0.15153987 0.0767687 0.9061064 ] [0.03100825 0.87776875 0.25831998] [0.23581543 0.80311041 0.78927123] [0.18658087 0.61440578 0.55259769] [0.91893959 0.82321709 0.86267028] [0.28739064 0.99001484 0.47571426] [0.48508941 0.93262404 0.93883186] [0.70838032 0.36881176 0.88480775] [0.71381882 0.88792107 0.40402125] [0.48726986 0.44469203 0.4487376 ]] cellpar = Cell([[2.7014421677503186, 1.0993095270505577, -1.125200953590905], [-0.8732421828839051, 1.8242190010029222, -1.219276933145645], [0.7914301289427722, 0.8010424414802163, 2.028542832262268]]) forces = [[-7.09073489e-09 5.65457140e-09 -9.14027993e-09] [ 7.51655570e-09 -6.30324310e-09 9.01604984e-09] [-4.03573122e-09 2.96423307e-09 -1.90269276e-09] [ 4.22533165e-10 1.87689844e-09 -2.29242402e-09] [-1.21757967e-08 1.30400448e-08 -2.78718221e-09] [-4.49487674e-10 4.85744661e-10 -2.80247169e-10] [ 7.86730837e-09 -1.32772522e-08 -6.59404747e-10] [-3.06184897e-09 -4.00932089e-09 -1.79502711e-09] [-5.42398772e-09 1.17886448e-08 -1.01026164e-09] [ 2.70458836e-09 1.34549304e-09 7.92697662e-10] [ 1.15492668e-08 -1.29068625e-08 3.65425446e-09] [ 5.69239095e-09 8.66691857e-10 -4.14707518e-09] [-2.21434497e-09 -3.18477635e-09 1.39717923e-09] [ 3.84670745e-09 -1.02168301e-09 2.81185003e-09] [-5.25415823e-09 1.17593975e-09 2.48469196e-09] [ 1.12123885e-09 -2.23215693e-09 1.92915466e-09] [ 2.13742632e-09 -1.02850977e-09 8.62975218e-10] [-3.15192625e-09 4.76555797e-09 1.06572250e-09]] stress = [-9.20585038e-11 -1.55164342e-09 6.54652464e-10 -9.82813121e-11 1.08830530e-09 -5.80292266e-11] energy per atom = -42.69753098319884 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0