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 11:30:24 -70.702321 100.0668 BFGS: 1 11:30:24 -88.407024 28.1781 BFGS: 2 11:30:24 -88.966614 31.5197 BFGS: 3 11:30:25 -87.783382 44.0451 BFGS: 4 11:30:25 -89.999744 24.7286 BFGS: 5 11:30:25 -90.436783 20.6639 BFGS: 6 11:30:25 -92.628894 14.0647 BFGS: 7 11:30:25 -88.820991 63.4832 BFGS: 8 11:30:26 -88.117241 33.2747 BFGS: 9 11:30:26 -90.059933 27.4042 BFGS: 10 11:30:26 -92.477088 24.2385 BFGS: 11 11:30:27 -90.998182 32.0660 BFGS: 12 11:30:27 -93.017934 13.6237 BFGS: 13 11:30:27 -92.077192 35.1596 BFGS: 14 11:30:27 -91.801421 41.8017 BFGS: 15 11:30:27 -91.877037 72.7544 BFGS: 16 11:30:27 -92.997477 27.0435 BFGS: 17 11:30:28 -93.720416 20.8740 BFGS: 18 11:30:28 -94.625164 28.6560 BFGS: 19 11:30:28 -96.353964 9.4579 BFGS: 20 11:30:28 -97.835889 10.1437 BFGS: 21 11:30:28 -99.259484 22.3183 BFGS: 22 11:30:28 -101.822551 12.6042 BFGS: 23 11:30:28 -103.758964 9.2883 BFGS: 24 11:30:29 -104.652696 37.3565 BFGS: 25 11:30:29 -105.525113 30.6750 BFGS: 26 11:30:29 -106.767466 29.8773 BFGS: 27 11:30:29 -108.351699 18.8963 BFGS: 28 11:30:30 -109.764409 14.3191 BFGS: 29 11:30:30 -111.732617 15.5805 BFGS: 30 11:30:30 -114.577411 13.1906 BFGS: 31 11:30:30 -116.548792 15.2827 BFGS: 32 11:30:30 -117.235108 19.0491 BFGS: 33 11:30:31 -118.058840 12.2731 BFGS: 34 11:30:31 -118.965403 7.8811 BFGS: 35 11:30:31 -119.825221 7.6962 BFGS: 36 11:30:31 -120.688897 10.3604 BFGS: 37 11:30:31 -121.546489 13.5131 BFGS: 38 11:30:31 -122.399837 16.1501 BFGS: 39 11:30:32 -123.278418 18.1338 BFGS: 40 11:30:32 -124.198846 21.4007 BFGS: 41 11:30:32 -125.150781 24.2330 BFGS: 42 11:30:32 -126.148683 25.4709 BFGS: 43 11:30:32 -127.202899 30.9447 BFGS: 44 11:30:33 -128.413165 33.5264 BFGS: 45 11:30:33 -130.146526 30.5354 BFGS: 46 11:30:33 -131.604641 29.7170 BFGS: 47 11:30:34 -133.852486 28.7630 BFGS: 48 11:30:34 -135.998549 28.1924 BFGS: 49 11:30:34 -138.038589 26.3535 BFGS: 50 11:30:35 -139.995566 24.0912 BFGS: 51 11:30:35 -141.919751 23.6743 BFGS: 52 11:30:35 -143.721169 22.2900 BFGS: 53 11:30:36 -145.231389 21.8571 BFGS: 54 11:30:36 -146.735199 28.6008 BFGS: 55 11:30:36 -148.236946 34.8015 BFGS: 56 11:30:37 -149.863071 39.9061 BFGS: 57 11:30:37 -151.575568 43.8775 BFGS: 58 11:30:37 -153.426648 45.4906 BFGS: 59 11:30:38 -155.344023 52.2705 BFGS: 60 11:30:38 -157.324595 60.3015 BFGS: 61 11:30:38 -159.187662 67.2166 BFGS: 62 11:30:39 -160.969910 69.9163 BFGS: 63 11:30:39 -162.748250 74.6188 BFGS: 64 11:30:39 -164.602436 81.4470 BFGS: 65 11:30:39 -166.418406 79.5966 BFGS: 66 11:30:40 -168.286472 83.0261 BFGS: 67 11:30:40 -170.264117 83.2425 BFGS: 68 11:30:40 -172.466884 80.6422 BFGS: 69 11:30:41 -174.748050 81.1886 BFGS: 70 11:30:41 -177.101646 80.3755 BFGS: 71 11:30:41 -179.356166 83.0692 BFGS: 72 11:30:42 -181.508644 86.6383 BFGS: 73 11:30:42 -183.632407 89.7729 BFGS: 74 11:30:42 -186.295188 91.2182 BFGS: 75 11:30:42 -188.805995 91.4851 BFGS: 76 11:30:42 -191.397728 81.8551 BFGS: 77 11:30:42 -194.000305 75.9750 BFGS: 78 11:30:42 -196.570853 68.7229 BFGS: 79 11:30:43 -198.934448 61.9332 BFGS: 80 11:30:43 -201.132090 56.7039 BFGS: 81 11:30:43 -203.295395 51.2777 BFGS: 82 11:30:43 -205.390203 46.6775 BFGS: 83 11:30:43 -207.489099 41.0634 BFGS: 84 11:30:43 -209.421108 37.0543 BFGS: 85 11:30:43 -211.329872 32.0179 BFGS: 86 11:30:43 -213.052202 28.8750 BFGS: 87 11:30:43 -214.670045 28.2611 BFGS: 88 11:30:44 -216.226875 28.2909 BFGS: 89 11:30:44 -217.711217 28.0468 BFGS: 90 11:30:44 -219.119947 27.4187 BFGS: 91 11:30:44 -220.478951 26.9578 BFGS: 92 11:30:44 -221.769009 26.2971 BFGS: 93 11:30:44 -223.023185 25.7858 BFGS: 94 11:30:44 -224.239301 25.2846 BFGS: 95 11:30:44 -225.441224 24.7276 BFGS: 96 11:30:44 -226.623595 24.6901 BFGS: 97 11:30:45 -227.804814 25.0665 BFGS: 98 11:30:45 -228.986122 25.2602 BFGS: 99 11:30:45 -230.157829 25.5693 BFGS: 100 11:30:46 -231.346138 25.7713 BFGS: 101 11:30:46 -232.518720 26.0013 BFGS: 102 11:30:46 -233.695384 26.2097 BFGS: 103 11:30:46 -234.859178 26.3882 BFGS: 104 11:30:47 -235.996882 26.5607 BFGS: 105 11:30:47 -237.108416 26.7190 BFGS: 106 11:30:48 -238.180831 26.8550 BFGS: 107 11:30:48 -239.233339 26.9817 BFGS: 108 11:30:48 -240.270050 27.0659 BFGS: 109 11:30:49 -241.302247 27.1051 BFGS: 110 11:30:49 -242.327526 27.0726 BFGS: 111 11:30:49 -243.344697 27.3241 BFGS: 112 11:30:49 -244.351662 28.7087 BFGS: 113 11:30:50 -245.338532 30.1010 BFGS: 114 11:30:50 -246.309497 31.2034 BFGS: 115 11:30:50 -247.234636 32.6639 BFGS: 116 11:30:51 -248.127624 33.0587 BFGS: 117 11:30:51 -248.958045 33.5855 BFGS: 118 11:30:52 -249.713972 33.4586 BFGS: 119 11:30:53 -250.428399 32.6883 BFGS: 120 11:30:53 -251.091964 32.7507 BFGS: 121 11:30:53 -251.727622 31.4130 BFGS: 122 11:30:54 -252.353062 31.3355 BFGS: 123 11:30:54 -252.966657 30.5780 BFGS: 124 11:30:54 -253.580874 30.1468 BFGS: 125 11:30:55 -254.199937 29.8566 BFGS: 126 11:30:55 -254.823677 29.6156 BFGS: 127 11:30:55 -255.446549 29.4762 BFGS: 128 11:30:56 -256.068458 29.5094 BFGS: 129 11:30:56 -256.692382 29.5497 BFGS: 130 11:30:57 -257.320182 29.1390 BFGS: 131 11:30:57 -257.950948 29.7990 BFGS: 132 11:30:57 -258.575433 30.4203 BFGS: 133 11:30:58 -259.194384 31.1771 BFGS: 134 11:30:58 -259.809928 32.0694 BFGS: 135 11:30:58 -260.423059 33.0085 BFGS: 136 11:30:58 -261.036311 34.1433 BFGS: 137 11:30:59 -261.650228 35.1665 BFGS: 138 11:30:59 -262.265959 36.4094 BFGS: 139 11:31:00 -262.884213 37.5332 BFGS: 140 11:31:00 -263.504749 38.7651 BFGS: 141 11:31:00 -264.127121 39.9140 BFGS: 142 11:31:01 -264.751528 41.0758 BFGS: 143 11:31:01 -265.376164 42.1213 BFGS: 144 11:31:01 -266.002361 43.1080 BFGS: 145 11:31:01 -266.624395 43.9179 BFGS: 146 11:31:01 -267.244717 44.5349 BFGS: 147 11:31:01 -267.852958 44.9065 BFGS: 148 11:31:02 -268.459037 46.7945 BFGS: 149 11:31:02 -269.062425 48.4930 BFGS: 150 11:31:03 -269.670684 49.8173 BFGS: 151 11:31:03 -270.278288 50.9799 BFGS: 152 11:31:04 -270.885396 51.8138 BFGS: 153 11:31:04 -271.488986 52.5488 BFGS: 154 11:31:05 -272.093056 53.0624 BFGS: 155 11:31:05 -272.695647 53.6855 BFGS: 156 11:31:06 -273.300429 54.1494 BFGS: 157 11:31:06 -273.903447 55.9270 BFGS: 158 11:31:07 -274.507343 57.9268 BFGS: 159 11:31:07 -275.111639 59.8573 BFGS: 160 11:31:08 -275.716058 61.7211 BFGS: 161 11:31:08 -276.339047 63.2656 BFGS: 162 11:31:08 -276.959767 64.8721 BFGS: 163 11:31:09 -277.567425 66.8986 BFGS: 164 11:31:10 -278.174692 68.7783 BFGS: 165 11:31:10 -278.820818 71.8148 BFGS: 166 11:31:10 -279.558965 72.0434 BFGS: 167 11:31:11 -280.254482 76.1605 BFGS: 168 11:31:12 -281.035429 76.2413 BFGS: 169 11:31:12 -281.812833 77.3553 BFGS: 170 11:31:12 -282.607903 77.8363 BFGS: 171 11:31:13 -283.408004 78.1287 BFGS: 172 11:31:13 -284.223784 78.1091 BFGS: 173 11:31:14 -285.085604 77.6506 BFGS: 174 11:31:15 -285.892035 76.7011 BFGS: 175 11:31:15 -286.700309 76.4133 BFGS: 176 11:31:16 -287.513222 77.8884 BFGS: 177 11:31:16 -288.328296 80.1999 BFGS: 178 11:31:17 -289.153338 83.2301 BFGS: 179 11:31:17 -289.985606 85.6674 BFGS: 180 11:31:17 -290.824121 88.7459 BFGS: 181 11:31:18 -291.678222 91.5337 BFGS: 182 11:31:19 -292.531932 94.1146 BFGS: 183 11:31:20 -293.401809 97.3200 BFGS: 184 11:31:21 -294.281043 99.2477 BFGS: 185 11:31:22 -295.167329 102.2353 BFGS: 186 11:31:22 -296.079622 104.1491 BFGS: 187 11:31:23 -296.990853 106.8595 BFGS: 188 11:31:23 -297.931896 108.7543 BFGS: 189 11:31:24 -298.906011 110.4153 BFGS: 190 11:31:24 -299.973955 110.8127 BFGS: 191 11:31:24 -301.044049 111.6023 BFGS: 192 11:31:25 -302.158259 112.0748 BFGS: 193 11:31:26 -303.255441 112.6382 BFGS: 194 11:31:26 -304.367459 112.8396 BFGS: 195 11:31:27 -305.441978 113.2788 BFGS: 196 11:31:27 -306.542943 112.7183 BFGS: 197 11:31:28 -307.632739 112.7369 BFGS: 198 11:31:29 -308.814104 111.0470 BFGS: 199 11:31:29 -310.025227 110.0553 BFGS: 200 11:31:30 -311.356516 106.9657 BFGS: 201 11:31:31 -312.686975 104.8295 BFGS: 202 11:31:32 -314.083458 100.9591 BFGS: 203 11:31:32 -315.468352 97.9225 BFGS: 204 11:31:32 -316.879515 93.5038 BFGS: 205 11:31:33 -318.298857 89.6209 BFGS: 206 11:31:34 -319.723025 85.1744 BFGS: 207 11:31:34 -321.185234 80.1785 BFGS: 208 11:31:35 -322.651143 79.2788 BFGS: 209 11:31:36 -324.147736 82.8839 BFGS: 210 11:31:37 -325.715648 86.1765 BFGS: 211 11:31:38 -327.235595 88.5116 BFGS: 212 11:31:39 -328.873743 91.8423 BFGS: 213 11:31:39 -330.491753 93.3026 BFGS: 214 11:31:39 -332.158904 95.5815 BFGS: 215 11:31:40 -333.865711 96.0862 BFGS: 216 11:31:41 -335.567466 96.8896 BFGS: 217 11:31:41 -337.304752 97.0445 BFGS: 218 11:31:42 -339.049799 96.4355 BFGS: 219 11:31:43 -340.793375 96.1983 BFGS: 220 11:31:44 -342.534285 94.9754 BFGS: 221 11:31:44 -344.273440 94.1837 BFGS: 222 11:31:45 -345.971225 92.8460 BFGS: 223 11:31:45 -347.639526 91.8125 BFGS: 224 11:31:46 -349.282019 90.4098 BFGS: 225 11:31:46 -350.914601 89.2419 BFGS: 226 11:31:47 -352.535800 87.7452 BFGS: 227 11:31:48 -354.154707 86.4388 BFGS: 228 11:31:48 -355.768860 84.7530 BFGS: 229 11:31:49 -357.384635 83.2989 BFGS: 230 11:31:49 -358.996370 81.3750 BFGS: 231 11:31:50 -360.604504 79.7130 BFGS: 232 11:31:51 -362.203918 77.6122 BFGS: 233 11:31:51 -363.795659 75.7041 BFGS: 234 11:31:52 -365.375687 73.4700 BFGS: 235 11:31:53 -366.938369 71.3529 BFGS: 236 11:31:53 -368.486728 69.0464 BFGS: 237 11:31:54 -370.010238 66.8057 BFGS: 238 11:31:54 -371.517144 64.4946 BFGS: 239 11:31:55 -372.992608 62.2472 BFGS: 240 11:31:55 -374.450914 60.0190 BFGS: 241 11:31:56 -375.869707 57.8684 BFGS: 242 11:31:57 -377.273380 55.8365 BFGS: 243 11:31:57 -378.625732 55.0804 BFGS: 244 11:31:58 -379.963523 54.5520 BFGS: 245 11:31:58 -381.241834 55.5079 BFGS: 246 11:31:59 -382.500314 54.9958 BFGS: 247 11:32:00 -383.697983 55.6662 BFGS: 248 11:32:01 -384.867950 55.2424 BFGS: 249 11:32:01 -385.986799 55.6081 BFGS: 250 11:32:02 -387.076117 55.2816 BFGS: 251 11:32:04 -388.126121 55.4698 BFGS: 252 11:32:04 -389.150227 55.2144 BFGS: 253 11:32:04 -390.146210 55.3003 BFGS: 254 11:32:05 -391.122504 55.1320 BFGS: 255 11:32:05 -392.082087 55.1229 BFGS: 256 11:32:06 -393.025474 55.0484 BFGS: 257 11:32:07 -393.960468 54.9931 BFGS: 258 11:32:07 -394.884922 54.9388 BFGS: 259 11:32:08 -395.804647 54.8926 BFGS: 260 11:32:09 -396.719140 54.8411 BFGS: 261 11:32:09 -397.633209 54.7827 BFGS: 262 11:32:10 -398.544845 54.7257 BFGS: 263 11:32:10 -399.457659 54.6455 BFGS: 264 11:32:11 -400.371261 54.5564 BFGS: 265 11:32:12 -401.286315 55.1952 BFGS: 266 11:32:13 -402.179194 55.0592 BFGS: 267 11:32:13 -403.160364 56.4856 BFGS: 268 11:32:14 -404.125242 57.6619 BFGS: 269 11:32:15 -405.077128 58.5261 BFGS: 270 11:32:16 -406.030452 59.3311 BFGS: 271 11:32:17 -407.000356 59.9268 BFGS: 272 11:32:19 -407.987270 60.5635 BFGS: 273 11:32:20 -409.003561 61.0001 BFGS: 274 11:32:20 -410.049521 61.4537 BFGS: 275 11:32:21 -411.135572 61.7244 BFGS: 276 11:32:21 -412.262569 61.9902 BFGS: 277 11:32:22 -413.438018 62.0922 BFGS: 278 11:32:22 -414.662489 62.1526 BFGS: 279 11:32:22 -415.940056 62.0493 BFGS: 280 11:32:24 -417.269626 61.9060 BFGS: 281 11:32:24 -418.655488 61.5975 BFGS: 282 11:32:25 -420.096108 61.2291 BFGS: 283 11:32:25 -421.593312 60.7012 BFGS: 284 11:32:26 -423.144662 60.0752 BFGS: 285 11:32:27 -424.749501 59.2885 BFGS: 286 11:32:27 -426.403019 58.3980 BFGS: 287 11:32:28 -428.103213 57.3738 BFGS: 288 11:32:29 -429.846633 56.2083 BFGS: 289 11:32:29 -431.628695 54.9391 BFGS: 290 11:32:31 -433.446511 53.5618 BFGS: 291 11:32:31 -435.297749 52.0894 BFGS: 292 11:32:32 -437.181495 50.5606 BFGS: 293 11:32:33 -439.098264 48.9713 BFGS: 294 11:32:33 -441.049925 47.3423 BFGS: 295 11:32:34 -443.038369 45.6994 BFGS: 296 11:32:35 -445.066983 44.0491 BFGS: 297 11:32:36 -447.139335 42.3917 BFGS: 298 11:32:36 -449.257130 40.7506 BFGS: 299 11:32:37 -451.425820 39.1113 BFGS: 300 11:32:38 -453.645977 37.7484 BFGS: 301 11:32:39 -455.925944 36.7859 BFGS: 302 11:32:39 -458.271735 36.4679 BFGS: 303 11:32:40 -460.696021 36.3488 BFGS: 304 11:32:41 -463.217662 36.1113 BFGS: 305 11:32:42 -465.852582 35.7045 BFGS: 306 11:32:42 -468.548897 35.0307 BFGS: 307 11:32:43 -470.891285 34.2845 BFGS: 308 11:32:44 -473.407947 33.0614 BFGS: 309 11:32:45 -475.853396 31.7833 BFGS: 310 11:32:46 -478.113069 30.5290 BFGS: 311 11:32:46 -480.138493 29.4983 BFGS: 312 11:32:47 -482.096491 29.3119 BFGS: 313 11:32:48 -483.978655 29.0594 BFGS: 314 11:32:49 -485.884842 28.5836 BFGS: 315 11:32:50 -487.738808 28.1720 BFGS: 316 11:32:51 -489.627255 27.6264 BFGS: 317 11:32:53 -491.522475 28.3249 BFGS: 318 11:32:54 -493.433788 28.6368 BFGS: 319 11:32:55 -495.370324 29.8549 BFGS: 320 11:32:56 -497.311612 29.9212 BFGS: 321 11:32:57 -499.284488 31.2359 BFGS: 322 11:32:57 -501.253294 31.1869 BFGS: 323 11:32:58 -503.250297 32.2243 BFGS: 324 11:32:59 -505.245653 32.2465 BFGS: 325 11:32:59 -507.261223 32.8582 BFGS: 326 11:33:00 -509.276420 32.8200 BFGS: 327 11:33:01 -511.305025 32.9580 BFGS: 328 11:33:02 -513.338911 32.6345 BFGS: 329 11:33:03 -515.359155 32.0722 BFGS: 330 11:33:04 -517.302526 30.9941 BFGS: 331 11:33:05 -518.952472 29.5120 BFGS: 332 11:33:06 -520.662836 28.8401 BFGS: 333 11:33:07 -522.126779 26.4353 BFGS: 334 11:33:08 -523.601522 23.7834 BFGS: 335 11:33:09 -524.961657 22.2604 BFGS: 336 11:33:10 -526.240039 21.0689 BFGS: 337 11:33:11 -527.319018 21.4046 BFGS: 338 11:33:12 -528.333216 22.7487 BFGS: 339 11:33:13 -529.187315 20.3798 BFGS: 340 11:33:14 -529.917446 20.9968 BFGS: 341 11:33:15 -530.529892 18.8351 BFGS: 342 11:33:15 -531.047386 18.2768 BFGS: 343 11:33:16 -531.521257 17.9543 BFGS: 344 11:33:16 -531.934532 17.5071 BFGS: 345 11:33:17 -532.342819 16.8442 BFGS: 346 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5.8147 BFGS: 705 11:40:32 -749.050804 5.5569 BFGS: 706 11:40:33 -749.128936 5.3184 BFGS: 707 11:40:34 -749.182985 6.3848 BFGS: 708 11:40:35 -749.219962 6.4871 BFGS: 709 11:40:37 -749.264318 5.8949 BFGS: 710 11:40:38 -749.297429 5.1793 BFGS: 711 11:40:39 -749.320651 5.2268 BFGS: 712 11:40:40 -749.345986 5.4211 BFGS: 713 11:40:41 -749.369308 5.0934 BFGS: 714 11:40:44 -749.390340 4.8662 BFGS: 715 11:40:45 -749.414830 5.0681 BFGS: 716 11:40:47 -749.445871 5.1610 BFGS: 717 11:40:49 -749.484072 5.5006 BFGS: 718 11:40:49 -749.527645 5.5649 BFGS: 719 11:40:52 -749.572971 5.6468 BFGS: 720 11:40:53 -749.617247 5.1873 BFGS: 721 11:40:54 -749.656284 5.0743 BFGS: 722 11:40:56 -749.691957 4.5148 BFGS: 723 11:40:57 -749.723857 3.8781 BFGS: 724 11:40:59 -749.752187 3.3474 BFGS: 725 11:41:00 -749.770206 3.1423 BFGS: 726 11:41:01 -749.779858 2.8200 BFGS: 727 11:41:03 -749.786172 2.6820 BFGS: 728 11:41:04 -749.791087 2.6148 BFGS: 729 11:41:06 -749.794561 2.6643 BFGS: 730 11:41:07 -749.797320 2.6590 BFGS: 731 11:41:09 -749.800534 2.6843 BFGS: 732 11:41:10 -749.806170 2.6367 BFGS: 733 11:41:11 -749.816406 2.6530 BFGS: 734 11:41:12 -749.832806 2.6523 BFGS: 735 11:41:12 -749.855751 2.4190 BFGS: 736 11:41:13 -749.881900 3.3585 BFGS: 737 11:41:13 -749.910421 4.3139 BFGS: 738 11:41:14 -749.938224 5.0427 BFGS: 739 11:41:14 -749.974167 5.7250 BFGS: 740 11:41:15 -750.009861 5.8675 BFGS: 741 11:41:16 -750.026730 6.5697 BFGS: 742 11:41:17 -750.084275 5.4604 BFGS: 743 11:41:19 -750.106763 5.0300 BFGS: 744 11:41:20 -750.133038 5.1215 BFGS: 745 11:41:21 -750.183724 4.9865 BFGS: 746 11:41:22 -750.218179 4.7425 BFGS: 747 11:41:23 -750.274941 4.4691 BFGS: 748 11:41:24 -750.315694 4.1035 BFGS: 749 11:41:26 -750.362674 5.4597 BFGS: 750 11:41:27 -750.396943 5.5882 BFGS: 751 11:41:28 -750.427418 5.3949 BFGS: 752 11:41:30 -750.449314 4.5668 BFGS: 753 11:41:31 -750.467892 4.0978 BFGS: 754 11:41:31 -750.489507 3.7536 BFGS: 755 11:41:32 -750.526182 3.7728 BFGS: 756 11:41:33 -750.576584 3.8028 BFGS: 757 11:41:34 -750.628313 4.0767 BFGS: 758 11:41:35 -750.662920 3.7351 BFGS: 759 11:41:36 -750.680525 3.6645 BFGS: 760 11:41:37 -750.690578 3.8237 BFGS: 761 11:41:39 -750.700009 3.8135 BFGS: 762 11:41:40 -750.709657 3.7787 BFGS: 763 11:41:41 -750.719696 3.5591 BFGS: 764 11:41:42 -750.732120 3.4345 BFGS: 765 11:41:43 -750.749393 3.5230 BFGS: 766 11:41:44 -750.772723 3.7942 BFGS: 767 11:41:44 -750.798415 3.7722 BFGS: 768 11:41:45 -750.822284 4.2018 BFGS: 769 11:41:47 -750.845785 4.2304 BFGS: 770 11:41:49 -750.875180 3.8357 BFGS: 771 11:41:51 -750.917552 3.6949 BFGS: 772 11:41:53 -750.977806 3.5385 BFGS: 773 11:41:54 -751.052146 3.4890 BFGS: 774 11:41:55 -751.116245 3.1154 BFGS: 775 11:41:57 -751.162197 2.9613 BFGS: 776 11:41:58 -751.182861 2.9260 BFGS: 777 11:41:59 -751.196590 2.8321 BFGS: 778 11:42:01 -751.207433 2.8148 BFGS: 779 11:42:01 -751.215585 2.8076 BFGS: 780 11:42:03 -751.230405 2.7936 BFGS: 781 11:42:04 -751.249481 2.7530 BFGS: 782 11:42:05 -751.270412 2.7327 BFGS: 783 11:42:07 -751.285727 3.8709 BFGS: 784 11:42:08 -750.980920 28.0086 BFGS: 785 11:42:09 -751.324851 5.4790 BFGS: 786 11:42:11 -751.353827 2.3521 BFGS: 787 11:42:12 -751.376335 2.2003 BFGS: 788 11:42:13 -751.417278 3.6062 BFGS: 789 11:42:14 -751.462077 4.9880 BFGS: 790 11:42:15 -751.516737 6.3973 BFGS: 791 11:42:16 -751.578101 7.5339 BFGS: 792 11:42:18 -751.648578 8.3558 BFGS: 793 11:42:19 -751.724978 8.7404 BFGS: 794 11:42:20 -751.804936 8.5788 BFGS: 795 11:42:22 -751.892961 7.4073 BFGS: 796 11:42:23 -751.955305 7.1338 BFGS: 797 11:42:25 -752.058877 4.1318 BFGS: 798 11:42:27 -752.149113 4.1849 BFGS: 799 11:42:28 -752.311254 4.6736 BFGS: 800 11:42:30 -752.481112 4.7463 BFGS: 801 11:42:31 -752.687280 4.8895 BFGS: 802 11:42:33 -752.893741 4.2300 BFGS: 803 11:42:34 -753.030312 4.2908 BFGS: 804 11:42:35 -753.119566 4.2884 BFGS: 805 11:42:36 -753.214000 3.5223 BFGS: 806 11:42:37 -753.264473 3.6775 BFGS: 807 11:42:39 -753.298488 3.9208 BFGS: 808 11:42:41 -753.332224 4.2383 BFGS: 809 11:42:43 -753.365057 4.3529 BFGS: 810 11:42:44 -753.398819 4.2882 BFGS: 811 11:42:46 -753.434211 4.1958 BFGS: 812 11:42:47 -753.472802 4.4525 BFGS: 813 11:42:48 -753.514729 4.7913 BFGS: 814 11:42:50 -753.563638 5.1107 BFGS: 815 11:42:50 -753.618640 5.5220 BFGS: 816 11:42:52 -753.684096 6.0000 BFGS: 817 11:42:53 -753.757516 6.5613 BFGS: 818 11:42:54 -753.852202 7.0003 BFGS: 819 11:42:55 -753.943117 7.4422 BFGS: 820 11:42:57 -754.030003 10.1565 BFGS: 821 11:42:58 -754.136810 9.4448 BFGS: 822 11:42:59 -754.295694 6.4887 BFGS: 823 11:43:00 -754.609342 6.0456 BFGS: 824 11:43:02 -754.910032 6.1611 BFGS: 825 11:43:03 -755.181460 4.7167 BFGS: 826 11:43:05 -755.393683 4.8197 BFGS: 827 11:43:07 -755.480930 6.3454 BFGS: 828 11:43:09 -755.572860 3.9243 BFGS: 829 11:43:10 -755.604082 3.7936 BFGS: 830 11:43:12 -755.619669 3.7979 BFGS: 831 11:43:13 -755.636654 3.8979 BFGS: 832 11:43:14 -755.646226 3.9561 BFGS: 833 11:43:16 -755.652756 3.9328 BFGS: 834 11:43:17 -755.655088 3.9023 BFGS: 835 11:43:19 -755.656067 3.8680 BFGS: 836 11:43:20 -755.656610 3.8443 BFGS: 837 11:43:22 -755.657217 3.8385 BFGS: 838 11:43:23 -755.658055 3.8303 BFGS: 839 11:43:24 -755.659199 3.8458 BFGS: 840 11:43:25 -755.660692 3.8582 BFGS: 841 11:43:27 -755.662618 3.8936 BFGS: 842 11:43:28 -755.664631 3.9245 BFGS: 843 11:43:29 -755.666118 3.9546 BFGS: 844 11:43:30 -755.666890 3.9613 BFGS: 845 11:43:32 -755.667329 3.9597 BFGS: 846 11:43:34 -755.667774 3.9628 BFGS: 847 11:43:35 -755.668553 3.9725 BFGS: 848 11:43:36 -755.669941 3.9951 BFGS: 849 11:43:36 -755.672690 4.0237 BFGS: 850 11:43:37 -755.678497 4.0590 BFGS: 851 11:43:38 -755.689672 4.0726 BFGS: 852 11:43:39 -755.708118 4.0432 BFGS: 853 11:43:40 -755.729690 3.9803 BFGS: 854 11:43:41 -755.742326 3.9139 BFGS: 855 11:43:43 -755.745459 3.8612 BFGS: 856 11:43:45 -755.745931 3.8401 BFGS: 857 11:43:47 -755.746022 3.8399 BFGS: 858 11:43:48 -755.746067 3.8405 BFGS: 859 11:43:49 -755.746090 3.8436 BFGS: 860 11:43:50 -755.746102 3.8462 BFGS: 861 11:43:51 -755.746108 3.8505 BFGS: 862 11:43:52 -755.746111 3.8512 BFGS: 863 11:43:53 -755.746141 3.8572 BFGS: 864 11:43:54 -755.746233 3.8709 BFGS: 865 11:43:55 -755.746426 3.8913 BFGS: 866 11:43:56 -755.746922 3.9301 BFGS: 867 11:43:58 -755.748251 4.0073 BFGS: 868 11:43:58 -755.751586 4.1569 BFGS: 869 11:43:59 -755.755803 4.2741 BFGS: 870 11:44:00 -755.760687 4.3578 BFGS: 871 11:44:01 -755.766075 4.4186 BFGS: 872 11:44:02 -755.771852 4.4623 BFGS: 873 11:44:03 -755.777927 4.4930 BFGS: 874 11:44:04 -755.784239 4.5132 BFGS: 875 11:44:06 -755.790747 4.5245 BFGS: 876 11:44:07 -755.797424 4.5279 BFGS: 877 11:44:09 -755.804254 4.5240 BFGS: 878 11:44:09 -755.811227 4.5129 BFGS: 879 11:44:11 -755.818339 4.4949 BFGS: 880 11:44:12 -755.825593 4.4697 BFGS: 881 11:44:12 -755.832977 4.4372 BFGS: 882 11:44:13 -755.840517 4.3976 BFGS: 883 11:44:14 -755.848195 4.3503 BFGS: 884 11:44:15 -755.856011 4.2957 BFGS: 885 11:44:16 -755.863947 4.2340 BFGS: 886 11:44:17 -755.871983 4.1658 BFGS: 887 11:44:18 -755.880061 4.0933 BFGS: 888 11:44:20 -755.888185 4.0156 BFGS: 889 11:44:20 -755.896245 3.9351 BFGS: 890 11:44:21 -755.904227 3.8537 BFGS: 891 11:44:22 -755.912040 3.7735 BFGS: 892 11:44:22 -755.919665 3.6960 BFGS: 893 11:44:23 -755.927044 3.6230 BFGS: 894 11:44:24 -755.934182 3.5553 BFGS: 895 11:44:25 -755.941050 3.4937 BFGS: 896 11:44:27 -755.947685 3.4383 BFGS: 897 11:44:28 -755.954063 3.3894 BFGS: 898 11:44:29 -755.960264 3.3460 BFGS: 899 11:44:30 -755.966211 3.3086 BFGS: 900 11:44:31 -755.972113 3.2750 BFGS: 901 11:44:33 -755.977616 3.2475 BFGS: 902 11:44:34 -755.983475 3.2199 BFGS: 903 11:44:35 -755.988237 3.2019 BFGS: 904 11:44:37 -755.993839 3.1796 BFGS: 905 11:44:39 -755.998772 3.1635 BFGS: 906 11:44:40 -756.003931 3.1471 BFGS: 907 11:44:42 -756.008872 3.1339 BFGS: 908 11:44:43 -756.013856 3.1202 BFGS: 909 11:44:44 -756.018715 3.1077 BFGS: 910 11:44:46 -756.023598 3.0953 BFGS: 911 11:44:48 -756.028354 3.0837 BFGS: 912 11:44:49 -756.033166 3.0718 BFGS: 913 11:44:50 -756.037780 3.0607 BFGS: 914 11:44:51 -756.042564 3.0489 BFGS: 915 11:44:52 -756.046935 3.0386 BFGS: 916 11:44:54 -756.051703 3.0265 BFGS: 917 11:44:55 -756.055901 3.0168 BFGS: 918 11:44:56 -756.060421 3.0055 BFGS: 919 11:44:58 -756.064644 2.9955 BFGS: 920 11:44:59 -756.068969 2.9849 BFGS: 921 11:45:00 -756.073125 2.9751 BFGS: 922 11:45:01 -756.077310 2.9651 BFGS: 923 11:45:03 -756.081351 2.9559 BFGS: 924 11:45:04 -756.085411 2.9476 BFGS: 925 11:45:04 -756.089321 2.9388 BFGS: 926 11:45:05 -756.093252 2.9299 BFGS: 927 11:45:05 -756.096990 2.9221 BFGS: 928 11:45:07 -756.100821 2.9143 BFGS: 929 11:45:09 -756.104346 2.9074 BFGS: 930 11:45:10 -756.108103 2.8992 BFGS: 931 11:45:12 -756.111422 2.8932 BFGS: 932 11:45:13 -756.114974 2.8860 BFGS: 933 11:45:14 -756.118251 2.8800 BFGS: 934 11:45:16 -756.121605 2.8736 BFGS: 935 11:45:17 -756.124799 2.8678 BFGS: 936 11:45:18 -756.128008 2.8620 BFGS: 937 11:45:20 -756.131091 2.8565 BFGS: 938 11:45:22 -756.134172 2.8511 BFGS: 939 11:45:23 -756.137140 2.8458 BFGS: 940 11:45:24 -756.140095 2.8408 BFGS: 941 11:45:26 -756.142969 2.8365 BFGS: 942 11:45:28 -756.145791 2.8323 BFGS: 943 11:45:29 -756.148571 2.8273 BFGS: 944 11:45:31 -756.151246 2.8227 BFGS: 945 11:45:31 -756.153973 2.8177 BFGS: 946 11:45:33 -756.156423 2.8135 BFGS: 947 11:45:34 -756.159109 2.8084 BFGS: 948 11:45:34 -756.161447 2.8042 BFGS: 949 11:45:36 -756.163918 2.7995 BFGS: 950 11:45:37 -756.166258 2.7949 BFGS: 951 11:45:39 -756.168599 2.7902 BFGS: 952 11:45:41 -756.170871 2.7855 BFGS: 953 11:45:41 -756.173119 2.7807 BFGS: 954 11:45:43 -756.175310 2.7759 BFGS: 955 11:45:44 -756.177472 2.7709 BFGS: 956 11:45:47 -756.179578 2.7660 BFGS: 957 11:45:48 -756.181659 2.7609 BFGS: 958 11:45:49 -756.183677 2.7559 BFGS: 959 11:45:50 -756.185682 2.7507 BFGS: 960 11:45:51 -756.187599 2.7456 BFGS: 961 11:45:52 -756.189555 2.7402 BFGS: 962 11:45:54 -756.191322 2.7353 BFGS: 963 11:45:56 -756.193244 2.7296 BFGS: 964 11:45:57 -756.194904 2.7248 BFGS: 965 11:45:58 -756.196676 2.7194 BFGS: 966 11:45:59 -756.198336 2.7143 BFGS: 967 11:46:00 -756.200004 2.7089 BFGS: 968 11:46:01 -756.201612 2.7036 BFGS: 969 11:46:02 -756.203204 2.6983 BFGS: 970 11:46:03 -756.204748 2.6928 BFGS: 971 11:46:04 -756.206268 2.6875 BFGS: 972 11:46:05 -756.207745 2.6824 BFGS: 973 11:46:06 -756.209194 2.6772 BFGS: 974 11:46:07 -756.210603 2.6718 BFGS: 975 11:46:09 -756.211978 2.6666 BFGS: 976 11:46:10 -756.213321 2.6612 BFGS: 977 11:46:12 -756.214619 2.6562 BFGS: 978 11:46:12 -756.215909 2.6509 BFGS: 979 11:46:13 -756.217089 2.6464 BFGS: 980 11:46:15 -756.218382 2.6407 BFGS: 981 11:46:16 -756.219426 2.6369 BFGS: 982 11:46:18 -756.220547 2.6323 BFGS: 983 11:46:19 -756.221621 2.6278 BFGS: 984 11:46:20 -756.222672 2.6234 BFGS: 985 11:46:22 -756.223695 2.6191 BFGS: 986 11:46:23 -756.224692 2.6148 BFGS: 987 11:46:24 -756.225659 2.6106 BFGS: 988 11:46:26 -756.226599 2.6065 BFGS: 989 11:46:27 -756.227508 2.6025 BFGS: 990 11:46:28 -756.228391 2.5987 BFGS: 991 11:46:29 -756.229238 2.5949 BFGS: 992 11:46:31 -756.230064 2.5913 BFGS: 993 11:46:32 -756.230843 2.5880 BFGS: 994 11:46:34 -756.231626 2.5845 BFGS: 995 11:46:35 -756.232298 2.5819 BFGS: 996 11:46:37 -756.233057 2.5783 BFGS: 997 11:46:38 -756.233660 2.5762 BFGS: 998 11:46:40 -756.234304 2.5736 BFGS: 999 11:46:41 -756.234904 2.5712 BFGS: 1000 11:46:42 -756.235491 2.5689 BFGS: 1001 11:46:43 -756.236048 2.5668 BFGS: 1002 11:46:44 -756.236586 2.5648 BFGS: 1003 11:46:45 -756.237093 2.5631 BFGS: 1004 11:46:46 -756.237581 2.5613 BFGS: 1005 11:46:48 -756.238034 2.5599 BFGS: 1006 11:46:50 -756.238475 2.5584 BFGS: 1007 11:46:51 -756.238862 2.5576 BFGS: 1008 11:46:52 -756.239278 2.5560 BFGS: 1009 11:46:53 -756.239570 2.5560 BFGS: 1010 11:46:54 -756.239894 2.5554 BFGS: 1011 11:46:55 -756.240197 2.5549 BFGS: 1012 11:46:56 -756.240483 2.5546 BFGS: 1013 11:46:57 -756.240745 2.5542 BFGS: 1014 11:46:57 -756.240987 2.5541 BFGS: 1015 11:46:59 -756.241199 2.5540 BFGS: 1016 11:47:01 -756.241397 2.5541 BFGS: 1017 11:47:02 -756.241546 2.5545 BFGS: 1018 11:47:04 -756.241714 2.5542 BFGS: 1019 11:47:04 -756.241810 2.5554 BFGS: 1020 11:47:06 -756.241904 2.5558 BFGS: 1021 11:47:07 -756.241996 2.5564 BFGS: 1022 11:47:08 -756.242069 2.5561 BFGS: 1023 11:47:08 -756.242118 2.5567 BFGS: 1024 11:47:09 -756.242160 2.5560 BFGS: 1025 11:47:12 -756.242168 2.5568 BFGS: 1026 11:47:13 -756.242186 2.5562 BFGS: 1027 11:47:14 -756.242201 2.5558 BFGS: 1028 11:47:15 -756.242223 2.5545 BFGS: 1029 11:47:17 -756.242241 2.5521 BFGS: 1030 11:47:18 -756.242256 2.5501 BFGS: 1031 11:47:19 -756.242268 2.5465 BFGS: 1032 11:47:20 -756.242277 2.5456 BFGS: 1033 11:47:22 -756.242286 2.5448 BFGS: 1034 11:47:23 -756.242311 2.5413 BFGS: 1035 11:47:25 -756.242317 2.5388 BFGS: 1036 11:47:26 -756.242320 2.5376 BFGS: 1037 11:47:27 -756.242321 2.5367 BFGS: 1038 11:47:27 -756.242322 2.5361 BFGS: 1039 11:47:28 -756.242323 2.5361 BFGS: 1040 11:47:30 -756.242323 2.5359 BFGS: 1041 11:47:32 -756.242323 2.5359 BFGS: 1042 11:47:32 -756.242323 2.5353 BFGS: 1043 11:47:34 -756.242323 2.5351 BFGS: 1044 11:47:35 -756.242324 2.5347 BFGS: 1045 11:47:36 -756.242324 2.5343 BFGS: 1046 11:47:37 -756.242324 2.5337 BFGS: 1047 11:47:38 -756.242325 2.5330 BFGS: 1048 11:47:40 -756.242327 2.5319 BFGS: 1049 11:47:40 -756.242331 2.5306 BFGS: 1050 11:47:42 -756.242341 2.5288 BFGS: 1051 11:47:44 -756.242367 2.5263 BFGS: 1052 11:47:44 -756.242437 2.5224 BFGS: 1053 11:47:45 -756.242623 2.5168 BFGS: 1054 11:47:46 -756.243100 2.5093 BFGS: 1055 11:47:48 -756.244312 2.4955 BFGS: 1056 11:47:49 -756.247299 2.4735 BFGS: 1057 11:47:50 -756.248767 2.4629 BFGS: 1058 11:47:52 -756.254786 2.4292 BFGS: 1059 11:47:52 -756.265747 2.3720 BFGS: 1060 11:47:54 -756.321314 3.1235 BFGS: 1061 11:47:54 -756.336677 3.2406 BFGS: 1062 11:47:55 -756.372553 3.3600 BFGS: 1063 11:47:57 -756.399516 3.2949 BFGS: 1064 11:47:59 -756.525639 2.7163 BFGS: 1065 11:48:00 -756.562402 2.3377 BFGS: 1066 11:48:02 -756.613287 1.4842 BFGS: 1067 11:48:03 -756.637917 0.6999 BFGS: 1068 11:48:04 -756.646069 0.2495 BFGS: 1069 11:48:06 -756.646806 0.1577 BFGS: 1070 11:48:08 -756.647056 0.0564 BFGS: 1071 11:48:09 -756.647090 0.0287 BFGS: 1072 11:48:11 -756.647101 0.0133 BFGS: 1073 11:48:12 -756.647103 0.0072 BFGS: 1074 11:48:13 -756.647103 0.0029 BFGS: 1075 11:48:14 -756.647103 0.0011 BFGS: 1076 11:48:14 -756.647103 0.0006 BFGS: 1077 11:48:16 -756.647103 0.0001 BFGS: 1078 11:48:18 -756.647103 0.0001 BFGS: 1079 11:48:19 -756.647103 0.0000 BFGS: 1080 11:48:20 -756.647103 0.0000 BFGS: 1081 11:48:21 -756.647103 0.0000 BFGS: 1082 11:48:22 -756.647103 0.0000 BFGS: 1083 11:48:24 -756.647103 0.0000 BFGS: 1084 11:48:25 -756.647103 0.0000 BFGS: 1085 11:48:26 -756.647103 0.0000 BFGS: 1086 11:48:28 -756.647103 0.0000 BFGS: 1087 11:48:28 -756.647103 0.0000 BFGS: 1088 11:48:29 -756.647103 0.0000 BFGS: 1089 11:48:30 -756.647103 0.0000 BFGS: 1090 11:48:30 -756.647103 0.0000 Minimization converged after 1090 steps. Maximum force component: 1.517122266963406e-08 eV/Angstrom Maximum stress component: 2.7648447548038394e-10 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 = [[0.33151775 0.75828471 0.9474753 ] [0.83131197 0.35478455 0.42703348] [0.81274551 0.96746332 0.0879119 ] [0.50753839 0.32583425 0.65704105] [0.8626256 0.87819554 0.77090736] [0.0306952 0.68815577 0.44510235] [0.96642719 0.9337949 0.44045647] [0.82760709 0.47216928 0.89184322] [0.27734434 0.12625786 0.77459013] [0.9671395 0.92701961 0.15625514] [0.42841156 0.20069529 0.58617715] [0.87077684 0.63444994 0.68980624] [0.08856497 0.54990026 0.82420159] [0.07698861 0.05115898 0.68684404] [0.5662315 0.8543421 0.21060522] [0.57756002 0.34928441 0.17672093] [0.69194846 0.92612983 0.5795128 ] [0.27389813 0.29389095 0.14755279]] cellpar = Cell([[3.3441418318139036, 0.5175589450864667, 1.7469461592830933], [1.5889176101720237, 1.6958223789681475, -1.2307251173459866], [0.3236713105284348, 1.1198055257659953, 1.928530790277365]]) forces = [[ 2.50222210e-09 2.13632673e-10 -3.38772904e-09] [-3.56179842e-09 1.58071674e-09 -4.44813889e-09] [ 4.42218239e-09 -3.42454690e-10 9.97818298e-10] [-3.32276904e-09 6.06460522e-10 -8.91023564e-10] [ 1.74071163e-09 -3.87185965e-09 -5.55672287e-09] [-7.52868896e-11 1.83773147e-09 9.81943964e-10] [-5.20954630e-09 7.43174943e-09 1.51712227e-08] [ 2.87511099e-09 9.97698864e-10 -4.49799052e-11] [-1.26716523e-09 1.10013286e-09 -1.49086015e-09] [-2.32884720e-09 -5.28764592e-09 -7.53885480e-09] [ 2.04378712e-09 2.33635658e-09 1.96260605e-09] [ 4.27062908e-09 1.00137776e-09 -7.57382244e-10] [-1.85026508e-09 -9.44025732e-10 2.79895876e-09] [-2.39623200e-09 -1.70652324e-09 3.73629151e-09] [ 1.38008344e-09 -3.18165396e-09 1.42746405e-12] [ 1.30916437e-09 -1.63808232e-09 -2.93764999e-09] [-1.65984695e-09 -2.37704071e-09 1.74484054e-09] [ 1.12781907e-09 2.24343652e-09 -3.41706146e-10]] stress = [ 1.35874105e-10 2.76484475e-10 2.54038028e-10 1.21959913e-10 -1.04644246e-10 -2.43997667e-10] energy per atom = -42.03595017305835 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0