element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A3B8C3D3_mP68_14_3e_8e_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', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2116', '1.9234552', '0.99905554', '154.1618', '0.13517676', '0.4906335', '0.026290493', '0.71267006', '0.66201653', '0.30106414', '0.063777625', '0.55690857', '0.053716634', '0.41060855', '0.65684475', '0.21222961', '0.89689644', '0.76433778', '0.40092122', '0.040315763', '0.68647894', '0.43038048', '0.52739769', '0.74754239', '0.25837903', '0.79794444', '0.56829199', '0.25445774', '0.56592011', '0.55192808', '0.20356602', '0.72760697', '0.35248453', '0.58391288', '0.50584426', '0.39050277', '0.26238405', '0.71661073', '0.58719666', '0.2793369', '0.55113842', '0.68994604', '0.27001334', '0.87626797', '0.70844141', '0.35801942', '0.14631144', '0.62588102', '0.12509566', '0.30280431', '0.47883624', '0.062914503', '0.63842986', '0.34443171', '0.40385898'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0.86482324 0.4906335 0.97370951] [0.28732994 0.66201653 0.69893586] [0.93622238 0.55690857 0.94628337] [0.58939145 0.65684475 0.78777039] [0.10310356 0.76433778 0.59907878] [0.95968424 0.68647894 0.56961952] [0.47260231 0.74754239 0.74162097] [0.20205556 0.56829199 0.74554226] [0.43407989 0.55192808 0.79643398] [0.27239303 0.35248453 0.41608712] [0.49415574 0.39050277 0.73761595] [0.28338927 0.58719666 0.7206631 ] [0.44886158 0.68994604 0.72998666] [0.12373203 0.70844141 0.64198058] [0.85368856 0.62588102 0.87490434] [0.69719569 0.47883624 0.9370855 ] [0.36157014 0.34443171 0.59614102]] spacegroup = 14 cell = [[9.2116, 0, 0], [0, 17.7181, 0], [-8.2828713244807, 0, 4.0109114964176]] ========================================= Step Time Energy fmax BFGS: 0 00:25:31 -338.079494 105.617429 BFGS: 1 00:25:32 -398.111990 40.279486 BFGS: 2 00:25:32 -418.116586 26.260244 BFGS: 3 00:25:33 -426.989836 16.526627 BFGS: 4 00:25:33 -418.524706 39.263852 BFGS: 5 00:25:34 -424.387731 22.020858 BFGS: 6 00:25:34 -418.090942 71.596002 BFGS: 7 00:25:35 -418.727817 40.788248 BFGS: 8 00:25:35 -425.946878 25.243102 BFGS: 9 00:25:36 -424.483436 23.714323 BFGS: 10 00:25:36 -426.671235 26.137721 BFGS: 11 00:25:36 -425.407884 30.662806 BFGS: 12 00:25:37 -426.513539 32.842627 BFGS: 13 00:25:37 -430.327786 14.923739 BFGS: 14 00:25:38 -430.089258 11.007208 BFGS: 15 00:25:38 -427.681967 33.946948 BFGS: 16 00:25:39 -430.255699 19.320312 BFGS: 17 00:25:40 -432.692341 16.018478 BFGS: 18 00:25:40 -432.627230 16.028876 BFGS: 19 00:25:40 -435.375822 7.734095 BFGS: 20 00:25:41 -433.804735 15.112819 BFGS: 21 00:25:41 -438.551928 12.282381 BFGS: 22 00:25:42 -441.898817 8.115282 BFGS: 23 00:25:42 -445.351428 8.807274 BFGS: 24 00:25:43 -449.071993 11.205799 BFGS: 25 00:25:43 -452.286099 11.302539 BFGS: 26 00:25:44 -452.046629 34.717041 BFGS: 27 00:25:44 -455.231967 13.197041 BFGS: 28 00:25:45 -456.279777 12.077474 BFGS: 29 00:25:45 -458.545085 13.148909 BFGS: 30 00:25:45 -460.454790 14.514122 BFGS: 31 00:25:46 -462.356817 15.892075 BFGS: 32 00:25:46 -464.254500 17.383216 BFGS: 33 00:25:47 -466.139353 18.990371 BFGS: 34 00:25:47 -468.009164 20.736126 BFGS: 35 00:25:48 -469.865885 22.589049 BFGS: 36 00:25:48 -471.718576 24.528416 BFGS: 37 00:25:49 -473.577547 26.529322 BFGS: 38 00:25:50 -475.450195 28.594820 BFGS: 39 00:25:50 -477.333902 30.716131 BFGS: 40 00:25:51 -479.225344 33.638630 BFGS: 41 00:25:51 -481.114989 37.797451 BFGS: 42 00:25:51 -483.000408 42.162059 BFGS: 43 00:25:52 -484.878245 46.768139 BFGS: 44 00:25:52 -486.754079 51.598054 BFGS: 45 00:25:53 -488.588908 57.607643 BFGS: 46 00:25:53 -490.957787 62.024324 BFGS: 47 00:25:54 -494.062960 68.556695 BFGS: 48 00:25:55 -497.167865 73.476179 BFGS: 49 00:25:55 -499.290343 79.106058 BFGS: 50 00:25:56 -502.533238 83.907082 BFGS: 51 00:25:56 -505.699822 87.641149 BFGS: 52 00:25:57 -508.485499 90.368659 BFGS: 53 00:25:57 -510.968134 90.927026 BFGS: 54 00:25:58 -513.434081 89.823136 BFGS: 55 00:25:58 -515.927112 87.144037 BFGS: 56 00:25:59 -518.366442 83.338371 BFGS: 57 00:26:00 -520.681684 78.828436 BFGS: 58 00:26:00 -522.847993 74.418366 BFGS: 59 00:26:01 -524.935049 71.225276 BFGS: 60 00:26:02 -526.997631 68.133519 BFGS: 61 00:26:03 -529.066535 64.911238 BFGS: 62 00:26:03 -531.135335 61.461990 BFGS: 63 00:26:04 -533.198678 57.848996 BFGS: 64 00:26:04 -535.226378 54.108483 BFGS: 65 00:26:05 -537.241904 50.049998 BFGS: 66 00:26:05 -539.159172 52.679852 BFGS: 67 00:26:06 -541.145714 55.542259 BFGS: 68 00:26:07 -543.108777 58.668405 BFGS: 69 00:26:07 -545.094585 60.976258 BFGS: 70 00:26:08 -547.084645 62.655748 BFGS: 71 00:26:08 -549.086490 63.910627 BFGS: 72 00:26:09 -551.096998 64.663429 BFGS: 73 00:26:09 -553.143350 65.510935 BFGS: 74 00:26:10 -555.194746 65.598556 BFGS: 75 00:26:10 -557.305912 66.166304 BFGS: 76 00:26:10 -559.423304 65.708005 BFGS: 77 00:26:11 -561.603520 64.897351 BFGS: 78 00:26:12 -563.800288 63.825674 BFGS: 79 00:26:12 -566.010283 62.083071 BFGS: 80 00:26:13 -568.213086 60.395648 BFGS: 81 00:26:14 -570.392228 57.828846 BFGS: 82 00:26:14 -572.559610 55.514865 BFGS: 83 00:26:15 -574.731538 52.877846 BFGS: 84 00:26:15 -576.902666 50.340535 BFGS: 85 00:26:16 -579.088928 47.807656 BFGS: 86 00:26:17 -581.251716 45.378426 BFGS: 87 00:26:18 -583.449274 43.071710 BFGS: 88 00:26:19 -585.629844 41.481459 BFGS: 89 00:26:19 -587.813757 40.845491 BFGS: 90 00:26:20 -589.997577 40.466517 BFGS: 91 00:26:21 -592.182300 40.318321 BFGS: 92 00:26:21 -594.366267 42.573678 BFGS: 93 00:26:22 -596.548760 45.882545 BFGS: 94 00:26:22 -598.726546 49.256439 BFGS: 95 00:26:23 -600.906839 53.014205 BFGS: 96 00:26:23 -603.076288 56.383370 BFGS: 97 00:26:24 -605.249574 60.318846 BFGS: 98 00:26:24 -607.421606 63.909421 BFGS: 99 00:26:25 -609.592374 67.714001 BFGS: 100 00:26:25 -611.757164 70.850689 BFGS: 101 00:26:26 -613.923673 74.861574 BFGS: 102 00:26:27 -616.069347 76.959052 BFGS: 103 00:26:27 -618.225954 79.163981 BFGS: 104 00:26:28 -620.378825 80.534805 BFGS: 105 00:26:28 -622.532155 81.533459 BFGS: 106 00:26:28 -624.670890 82.300724 BFGS: 107 00:26:29 -626.811385 82.440170 BFGS: 108 00:26:29 -628.926567 82.883045 BFGS: 109 00:26:30 -631.050821 82.393922 BFGS: 110 00:26:30 -633.165808 81.937733 BFGS: 111 00:26:31 -635.275553 81.007991 BFGS: 112 00:26:31 -637.370539 80.161131 BFGS: 113 00:26:32 -639.437816 78.374579 BFGS: 114 00:26:33 -641.484533 77.115324 BFGS: 115 00:26:34 -643.512019 75.167686 BFGS: 116 00:26:35 -645.542563 72.953291 BFGS: 117 00:26:36 -647.570116 70.674447 BFGS: 118 00:26:36 -649.603621 67.579974 BFGS: 119 00:26:37 -651.612889 65.881467 BFGS: 120 00:26:39 -653.627105 62.463189 BFGS: 121 00:26:40 -655.631408 60.270669 BFGS: 122 00:26:40 -657.633044 59.572116 BFGS: 123 00:26:40 -659.628940 58.282290 BFGS: 124 00:26:41 -661.598138 56.536349 BFGS: 125 00:26:42 -663.541167 54.061998 BFGS: 126 00:26:43 -665.443787 51.574241 BFGS: 127 00:26:43 -667.314697 48.063097 BFGS: 128 00:26:44 -669.163743 45.890710 BFGS: 129 00:26:45 -670.985846 44.184985 BFGS: 130 00:26:46 -672.815094 43.110209 BFGS: 131 00:26:47 -674.642511 42.045063 BFGS: 132 00:26:48 -676.482725 40.585470 BFGS: 133 00:26:49 -678.324604 39.296601 BFGS: 134 00:26:50 -680.165149 38.911421 BFGS: 135 00:26:51 -682.002740 39.079806 BFGS: 136 00:26:51 -683.829322 39.189430 BFGS: 137 00:26:52 -685.661489 39.305294 BFGS: 138 00:26:53 -687.476618 39.336070 BFGS: 139 00:26:55 -689.306559 39.363421 BFGS: 140 00:26:56 -691.140414 39.331039 BFGS: 141 00:26:59 -692.995826 39.267292 BFGS: 142 00:27:01 -694.871501 39.174303 BFGS: 143 00:27:03 -696.775305 39.053410 BFGS: 144 00:27:04 -698.710100 38.916005 BFGS: 145 00:27:05 -700.676581 38.774867 BFGS: 146 00:27:06 -702.680989 38.612745 BFGS: 147 00:27:07 -704.714704 38.492129 BFGS: 148 00:27:09 -706.787869 38.260261 BFGS: 149 00:27:11 -708.880383 38.246682 BFGS: 150 00:27:14 -711.010247 38.013920 BFGS: 151 00:27:16 -713.172514 37.963532 BFGS: 152 00:27:17 -715.373245 37.810240 BFGS: 153 00:27:19 -717.606100 37.827780 BFGS: 154 00:27:21 -719.858514 37.714480 BFGS: 155 00:27:23 -722.134937 37.803341 BFGS: 156 00:27:24 -724.416105 37.765887 BFGS: 157 00:27:25 -726.698952 37.903001 BFGS: 158 00:27:26 -728.977746 37.990418 BFGS: 159 00:27:27 -731.252597 38.196180 BFGS: 160 00:27:29 -733.518960 38.410690 BFGS: 161 00:27:29 -735.776313 38.735595 BFGS: 162 00:27:30 -738.020659 39.076138 BFGS: 163 00:27:31 -740.254153 39.530871 BFGS: 164 00:27:32 -742.472851 40.005668 BFGS: 165 00:27:33 -744.676939 40.601712 BFGS: 166 00:27:34 -746.864292 41.183354 BFGS: 167 00:27:36 -749.041442 41.896434 BFGS: 168 00:27:38 -751.209458 42.561033 BFGS: 169 00:27:40 -753.374709 43.393435 BFGS: 170 00:27:43 -755.535075 44.156439 BFGS: 171 00:27:44 -757.694787 45.111957 BFGS: 172 00:27:45 -759.851561 46.080933 BFGS: 173 00:27:47 -762.007928 47.174515 BFGS: 174 00:27:49 -764.163869 48.377299 BFGS: 175 00:27:51 -766.319242 49.713419 BFGS: 176 00:27:52 -768.475296 51.168778 BFGS: 177 00:27:55 -770.631513 52.766140 BFGS: 178 00:27:57 -772.788553 54.509785 BFGS: 179 00:28:00 -774.938997 56.329637 BFGS: 180 00:28:01 -777.082639 58.383398 BFGS: 181 00:28:03 -779.214624 60.420498 BFGS: 182 00:28:04 -781.342958 62.792030 BFGS: 183 00:28:06 -783.466481 65.196423 BFGS: 184 00:28:09 -785.586876 67.830732 BFGS: 185 00:28:10 -787.710379 70.548166 BFGS: 186 00:28:10 -789.827734 73.561664 BFGS: 187 00:28:11 -791.952966 76.484687 BFGS: 188 00:28:12 -794.059399 79.871686 BFGS: 189 00:28:13 -796.178699 82.953000 BFGS: 190 00:28:14 -798.277280 86.441165 BFGS: 191 00:28:17 -800.381463 89.604708 BFGS: 192 00:28:19 -802.470362 93.007211 BFGS: 193 00:28:21 -804.555559 95.969454 BFGS: 194 00:28:21 -806.642613 99.290504 BFGS: 195 00:28:22 -808.720963 102.046820 BFGS: 196 00:28:23 -810.812794 105.106565 BFGS: 197 00:28:25 -812.908288 107.888747 BFGS: 198 00:28:26 -815.023287 110.676728 BFGS: 199 00:28:26 -817.149913 113.407873 BFGS: 200 00:28:28 -819.303900 115.914791 BFGS: 201 00:28:30 -821.473519 118.575513 BFGS: 202 00:28:30 -823.684491 120.560568 BFGS: 203 00:28:32 -825.906037 123.161215 BFGS: 204 00:28:35 -828.166300 124.529547 BFGS: 205 00:28:36 -830.418353 126.678699 BFGS: 206 00:28:38 -832.698468 127.597613 BFGS: 207 00:28:39 -834.997684 129.129010 BFGS: 208 00:28:41 -837.308908 130.036697 BFGS: 209 00:28:42 -839.663110 130.840197 BFGS: 210 00:28:44 -842.026622 131.669078 BFGS: 211 00:28:46 -844.423668 132.334745 BFGS: 212 00:28:49 -846.839439 132.878602 BFGS: 213 00:28:51 -849.260053 133.383593 BFGS: 214 00:28:53 -851.681620 133.815062 BFGS: 215 00:28:56 -854.109172 133.914633 BFGS: 216 00:28:57 -856.527307 133.816944 BFGS: 217 00:29:00 -858.959043 133.917696 BFGS: 218 00:29:01 -861.487840 126.343381 BFGS: 219 00:29:04 -864.217496 125.271453 BFGS: 220 00:29:05 -867.314283 124.932194 BFGS: 221 00:29:07 -871.290514 124.985693 BFGS: 222 00:29:09 -874.292454 126.234244 BFGS: 223 00:29:12 -877.122560 126.118163 BFGS: 224 00:29:14 -879.975004 125.870960 BFGS: 225 00:29:16 -882.779493 125.367423 BFGS: 226 00:29:18 -885.535380 124.733625 BFGS: 227 00:29:19 -888.238199 124.058374 BFGS: 228 00:29:20 -890.895551 123.241522 BFGS: 229 00:29:21 -893.510970 122.456977 BFGS: 230 00:29:24 -896.089670 121.573333 BFGS: 231 00:29:25 -898.633655 120.704732 BFGS: 232 00:29:26 -901.151238 119.866767 BFGS: 233 00:29:27 -903.633867 118.874014 BFGS: 234 00:29:28 -906.085252 118.034149 BFGS: 235 00:29:29 -908.503504 116.899643 BFGS: 236 00:29:32 -910.923224 115.888452 BFGS: 237 00:29:35 -913.376546 114.631786 BFGS: 238 00:29:36 -915.852084 113.384208 BFGS: 239 00:29:38 -918.196290 112.057971 BFGS: 240 00:29:40 -920.479278 110.514755 BFGS: 241 00:29:41 -922.702958 108.904448 BFGS: 242 00:29:43 -924.948429 107.062807 BFGS: 243 00:29:45 -927.308861 105.262438 BFGS: 244 00:29:46 -929.748474 103.399952 BFGS: 245 00:29:48 -932.294639 101.644081 BFGS: 246 00:29:51 -934.875718 99.900986 BFGS: 247 00:29:53 -937.544753 98.258912 BFGS: 248 00:29:54 -940.223398 96.624640 BFGS: 249 00:29:55 -943.025194 95.092767 BFGS: 250 00:29:56 -945.800145 93.701424 BFGS: 251 00:29:57 -948.532609 92.308513 BFGS: 252 00:29:58 -951.324823 90.912485 BFGS: 253 00:29:59 -954.055756 89.781255 BFGS: 254 00:29:59 -956.771945 88.370846 BFGS: 255 00:30:00 -959.459183 87.328023 BFGS: 256 00:30:01 -962.198304 86.021471 BFGS: 257 00:30:02 -964.831459 85.018054 BFGS: 258 00:30:02 -968.136555 84.318744 BFGS: 259 00:30:03 -970.936308 83.278681 BFGS: 260 00:30:05 -973.735599 82.325321 BFGS: 261 00:30:05 -976.524297 81.367566 BFGS: 262 00:30:06 -979.386189 80.371520 BFGS: 263 00:30:07 -982.250354 79.403191 BFGS: 264 00:30:07 -985.123007 78.461503 BFGS: 265 00:30:08 -988.090314 77.446078 BFGS: 266 00:30:08 -991.252462 76.411927 BFGS: 267 00:30:09 -994.760156 75.273529 BFGS: 268 00:30:10 -998.861161 74.021351 BFGS: 269 00:30:11 -1003.960466 72.559632 BFGS: 270 00:30:12 -1010.651898 70.826581 BFGS: 271 00:30:13 -1019.567232 68.684169 BFGS: 272 00:30:14 -1030.321824 66.195812 BFGS: 273 00:30:14 -1040.956916 63.714648 BFGS: 274 00:30:15 -1048.375534 61.717830 BFGS: 275 00:30:16 -1053.200842 62.342695 BFGS: 276 00:30:16 -1057.422309 62.439954 BFGS: 277 00:30:17 -1061.350516 62.278455 BFGS: 278 00:30:18 -1065.185660 62.020675 BFGS: 279 00:30:19 -1068.953019 61.591123 BFGS: 280 00:30:20 -1072.689044 61.039936 BFGS: 281 00:30:21 -1076.367813 60.339063 BFGS: 282 00:30:22 -1080.022145 59.543479 BFGS: 283 00:30:22 -1083.619608 58.645442 BFGS: 284 00:30:22 -1087.223799 57.710167 BFGS: 285 00:30:23 -1090.789103 56.712352 BFGS: 286 00:30:23 -1094.405449 55.715174 BFGS: 287 00:30:23 -1098.031762 54.700242 BFGS: 288 00:30:23 -1101.747793 53.680962 BFGS: 289 00:30:23 -1105.536163 52.679111 BFGS: 290 00:30:23 -1109.455968 51.642741 BFGS: 291 00:30:23 -1113.473459 50.648691 BFGS: 292 00:30:24 -1117.398351 49.659456 BFGS: 293 00:30:24 -1121.220962 48.743947 BFGS: 294 00:30:24 -1124.921331 47.808045 BFGS: 295 00:30:24 -1128.495971 46.912505 BFGS: 296 00:30:24 -1131.930170 45.959213 BFGS: 297 00:30:24 -1135.242766 45.006025 BFGS: 298 00:30:24 -1138.425988 43.958816 BFGS: 299 00:30:24 -1141.512345 42.894263 BFGS: 300 00:30:25 -1144.495395 42.281875 BFGS: 301 00:30:25 -1147.413806 42.173126 BFGS: 302 00:30:25 -1150.261420 41.973050 BFGS: 303 00:30:25 -1153.068373 41.743262 BFGS: 304 00:30:26 -1155.824732 41.447626 BFGS: 305 00:30:26 -1158.553594 41.137954 BFGS: 306 00:30:27 -1161.237570 40.788615 BFGS: 307 00:30:28 -1163.896661 40.435820 BFGS: 308 00:30:28 -1166.516911 40.053365 BFGS: 309 00:30:29 -1169.117587 39.677837 BFGS: 310 00:30:30 -1171.688774 39.284008 BFGS: 311 00:30:30 -1174.248741 38.900905 BFGS: 312 00:30:31 -1176.793029 38.511092 BFGS: 313 00:30:31 -1179.334348 38.142690 BFGS: 314 00:30:32 -1181.877539 37.782883 BFGS: 315 00:30:33 -1184.429560 37.445874 BFGS: 316 00:30:34 -1186.995036 37.127980 BFGS: 317 00:30:35 -1189.575239 36.831710 BFGS: 318 00:30:36 -1192.174368 36.554729 BFGS: 319 00:30:36 -1194.786756 36.296469 BFGS: 320 00:30:37 -1197.415876 36.057038 BFGS: 321 00:30:38 -1200.053375 35.829879 BFGS: 322 00:30:38 -1202.700509 35.615952 BFGS: 323 00:30:39 -1205.346937 35.406305 BFGS: 324 00:30:40 -1207.990064 35.199195 BFGS: 325 00:30:41 -1210.609605 34.979850 BFGS: 326 00:30:42 -1213.202206 34.750006 BFGS: 327 00:30:43 -1215.734448 34.480092 BFGS: 328 00:30:44 -1218.205675 34.171823 BFGS: 329 00:30:45 -1220.579779 33.818098 BFGS: 330 00:30:45 -1222.870156 33.428931 BFGS: 331 00:30:46 -1225.051954 33.006085 BFGS: 332 00:30:47 -1227.156965 32.566247 BFGS: 333 00:30:48 -1229.166559 32.119100 BFGS: 334 00:30:49 -1231.121448 31.675728 BFGS: 335 00:30:50 -1232.997635 31.254582 BFGS: 336 00:30:51 -1234.835397 30.825946 BFGS: 337 00:30:52 -1236.606375 30.441501 BFGS: 338 00:30:53 -1238.347656 30.036855 BFGS: 339 00:30:54 -1240.031871 29.696951 BFGS: 340 00:30:55 -1241.689019 29.318710 BFGS: 341 00:30:56 -1243.300534 29.015459 BFGS: 342 00:30:57 -1244.885122 28.671217 BFGS: 343 00:30:57 -1246.431874 28.405047 BFGS: 344 00:30:58 -1247.955240 28.108501 BFGS: 345 00:30:59 -1249.444961 27.857082 BFGS: 346 00:30:59 -1250.920090 27.604476 BFGS: 347 00:31:00 -1252.362948 27.374845 BFGS: 348 00:31:01 -1253.797779 27.160716 BFGS: 349 00:31:02 -1255.206327 27.053530 BFGS: 350 00:31:03 -1256.609977 27.259827 BFGS: 351 00:31:04 -1257.994858 27.477285 BFGS: 352 00:31:05 -1259.377128 27.660575 BFGS: 353 00:31:06 -1260.747906 27.837413 BFGS: 354 00:31:06 -1262.119423 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00:38:22 -1916.230490 61.007292 BFGS: 783 00:38:26 -1917.783344 62.072110 BFGS: 784 00:38:27 -1919.351700 63.140910 BFGS: 785 00:38:28 -1920.933853 64.206355 BFGS: 786 00:38:29 -1922.534026 65.280950 BFGS: 787 00:38:30 -1924.154841 66.354065 BFGS: 788 00:38:33 -1925.795494 67.427850 BFGS: 789 00:38:35 -1927.458645 68.495319 BFGS: 790 00:38:37 -1929.147212 69.557054 BFGS: 791 00:38:39 -1930.860871 70.609586 BFGS: 792 00:38:40 -1932.600385 71.651836 BFGS: 793 00:38:41 -1934.370547 72.676660 BFGS: 794 00:38:46 -1936.168873 73.684437 BFGS: 795 00:38:50 -1938.001012 74.660989 BFGS: 796 00:38:52 -1939.866493 75.607174 BFGS: 797 00:38:52 -1941.766690 76.504686 BFGS: 798 00:38:54 -1943.698087 77.366209 BFGS: 799 00:38:55 -1945.663020 78.164479 BFGS: 800 00:38:57 -1947.657446 78.902357 BFGS: 801 00:38:58 -1949.685039 79.568516 BFGS: 802 00:39:00 -1951.733750 80.155198 BFGS: 803 00:39:03 -1953.809097 80.663853 BFGS: 804 00:39:04 -1955.897131 81.076580 BFGS: 805 00:39:06 -1957.989219 81.402346 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-2113.637200 36.345191 BFGS: 854 00:40:07 -2115.663491 36.700295 BFGS: 855 00:40:08 -2117.648697 37.041165 BFGS: 856 00:40:10 -2119.594734 37.351330 BFGS: 857 00:40:11 -2121.502124 37.631535 BFGS: 858 00:40:11 -2123.374436 37.881624 BFGS: 859 00:40:12 -2125.211380 38.099569 BFGS: 860 00:40:13 -2127.014757 38.283762 BFGS: 861 00:40:14 -2128.789233 38.442216 BFGS: 862 00:40:15 -2130.534601 38.571230 BFGS: 863 00:40:16 -2132.252764 38.659401 BFGS: 864 00:40:18 -2133.945423 38.723470 BFGS: 865 00:40:19 -2135.614849 38.764176 BFGS: 866 00:40:20 -2137.261384 38.779725 BFGS: 867 00:40:20 -2138.885576 38.759829 BFGS: 868 00:40:21 -2140.489248 38.726544 BFGS: 869 00:40:23 -2142.073393 38.661857 BFGS: 870 00:40:24 -2143.640171 38.577196 BFGS: 871 00:40:26 -2145.188596 38.472370 BFGS: 872 00:40:27 -2146.719710 38.352620 BFGS: 873 00:40:28 -2148.234965 38.208756 BFGS: 874 00:40:29 -2149.735976 38.057644 BFGS: 875 00:40:30 -2151.220146 37.886858 BFGS: 876 00:40:31 -2152.690684 37.699452 BFGS: 877 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00:44:37 -2368.349236 49.479695 BFGS: 1020 00:44:40 -2371.366681 50.944407 BFGS: 1021 00:44:41 -2374.409904 52.452290 BFGS: 1022 00:44:42 -2377.478957 54.013337 BFGS: 1023 00:44:45 -2380.574564 55.599323 BFGS: 1024 00:44:46 -2383.695715 57.208390 BFGS: 1025 00:44:47 -2386.844178 58.819905 BFGS: 1026 00:44:48 -2390.019301 60.457113 BFGS: 1027 00:44:48 -2393.220343 62.070530 BFGS: 1028 00:44:49 -2396.445444 63.687638 BFGS: 1029 00:44:51 -2399.637352 65.234782 BFGS: 1030 00:44:52 -2402.792424 66.752187 BFGS: 1031 00:44:54 -2405.909732 68.177734 BFGS: 1032 00:44:57 -2408.982164 69.587153 BFGS: 1033 00:44:58 -2412.010471 70.854338 BFGS: 1034 00:45:00 -2414.987968 72.147811 BFGS: 1035 00:45:02 -2417.918810 73.238164 BFGS: 1036 00:45:03 -2420.797123 74.447253 BFGS: 1037 00:45:04 -2423.622601 75.320157 BFGS: 1038 00:45:06 -2426.392646 76.463206 BFGS: 1039 00:45:07 -2429.107421 77.147111 BFGS: 1040 00:45:08 -2431.767902 78.158022 BFGS: 1041 00:45:08 -2434.370941 78.753432 BFGS: 1042 00:45:11 -2436.920547 79.565176 BFGS: 1043 00:45:12 -2439.408146 80.113228 BFGS: 1044 00:45:13 -2441.847858 80.764000 BFGS: 1045 00:45:14 -2444.220799 81.235074 BFGS: 1046 00:45:16 -2446.552505 81.748962 BFGS: 1047 00:45:17 -2448.818817 82.149573 BFGS: 1048 00:45:19 -2451.046970 82.550427 BFGS: 1049 00:45:22 -2453.216277 82.885676 BFGS: 1050 00:45:24 -2455.348436 83.192712 BFGS: 1051 00:45:26 -2457.430989 83.449475 BFGS: 1052 00:45:28 -2459.474961 83.691051 BFGS: 1053 00:45:29 -2461.477103 83.885790 BFGS: 1054 00:45:32 -2463.443353 84.059168 BFGS: 1055 00:45:35 -2465.374631 84.200456 BFGS: 1056 00:45:38 -2467.272347 84.319151 BFGS: 1057 00:45:38 -2469.139914 84.408566 BFGS: 1058 00:45:43 -2470.978142 84.484820 BFGS: 1059 00:45:46 -2472.789616 84.531162 BFGS: 1060 00:45:49 -2474.576835 84.566288 BFGS: 1061 00:45:52 -2476.341355 84.573069 BFGS: 1062 00:45:53 -2478.084569 84.569445 BFGS: 1063 00:45:57 -2479.808376 84.540085 BFGS: 1064 00:46:00 -2481.515068 84.504569 BFGS: 1065 00:46:00 -2483.204503 84.453481 BFGS: 1066 00:46:05 -2484.878706 84.379151 BFGS: 1067 00:46:09 -2486.536389 84.298465 BFGS: 1068 00:46:11 -2488.181669 84.191538 BFGS: 1069 00:46:16 -2489.814574 84.083106 BFGS: 1070 00:46:17 -2491.436608 83.948120 BFGS: 1071 00:46:18 -2493.050298 83.809084 BFGS: 1072 00:46:20 -2494.654519 83.649258 BFGS: 1073 00:46:21 -2496.251167 83.483165 BFGS: 1074 00:46:23 -2497.841611 83.296050 BFGS: 1075 00:46:29 -2499.425885 83.099494 BFGS: 1076 00:46:33 -2501.005172 82.887214 BFGS: 1077 00:46:36 -2502.580340 82.669554 BFGS: 1078 00:46:38 -2504.152620 82.429344 BFGS: 1079 00:46:39 -2505.722201 82.194398 BFGS: 1080 00:46:43 -2507.290946 81.921419 BFGS: 1081 00:46:45 -2508.857958 81.670584 BFGS: 1082 00:46:48 -2510.426012 81.372378 BFGS: 1083 00:46:54 -2511.993414 81.112441 BFGS: 1084 00:46:56 -2513.563758 80.790742 BFGS: 1085 00:46:57 -2515.134559 80.529393 BFGS: 1086 00:47:01 -2516.710955 80.184005 BFGS: 1087 00:47:04 -2518.287424 79.940082 BFGS: 1088 00:47:07 -2519.872680 79.562366 BFGS: 1089 00:47:12 -2521.457713 79.350854 BFGS: 1090 00:47:17 -2523.054515 78.929001 BFGS: 1091 00:47:18 -2524.649610 78.772164 BFGS: 1092 00:47:20 -2526.260230 78.294824 BFGS: 1093 00:47:24 -2527.864926 78.215234 BFGS: 1094 00:47:27 -2529.490032 77.672276 BFGS: 1095 00:47:28 -2531.106583 77.660443 BFGS: 1096 00:47:31 -2532.745830 77.096857 BFGS: 1097 00:47:33 -2534.375215 77.093533 BFGS: 1098 00:47:34 -2536.024984 76.574984 BFGS: 1099 00:47:36 -2537.666521 76.527757 BFGS: 1100 00:47:40 -2539.323546 76.091829 BFGS: 1101 00:47:42 -2540.974545 75.985983 BFGS: 1102 00:47:44 -2542.636271 75.608345 BFGS: 1103 00:47:45 -2544.292434 75.462130 BFGS: 1104 00:47:47 -2545.954018 75.131891 BFGS: 1105 00:47:51 -2547.610160 74.955542 BFGS: 1106 00:47:56 -2549.268094 74.650195 BFGS: 1107 00:48:01 -2550.920854 74.449910 BFGS: 1108 00:48:05 -2552.572466 74.159295 BFGS: 1109 00:48:08 -2554.218920 73.937291 BFGS: 1110 00:48:11 -2555.863446 73.647352 BFGS: 1111 00:48:13 -2557.502765 73.398708 BFGS: 1112 00:48:17 -2559.139130 73.098391 BFGS: 1113 00:48:19 -2560.772974 72.820895 BFGS: 1114 00:48:23 -2562.405014 72.497021 BFGS: 1115 00:48:25 -2564.036780 72.182567 BFGS: 1116 00:48:27 -2565.667135 71.828255 BFGS: 1117 00:48:30 -2567.298102 71.471958 BFGS: 1118 00:48:32 -2568.928987 71.075167 BFGS: 1119 00:48:36 -2570.562015 70.678779 BFGS: 1120 00:48:40 -2572.196748 70.233345 BFGS: 1121 00:48:41 -2573.833962 69.785970 BFGS: 1122 00:48:43 -2575.473798 69.297570 BFGS: 1123 00:48:44 -2577.118070 68.799489 BFGS: 1124 00:48:47 -2578.765665 68.268262 BFGS: 1125 00:48:52 -2580.418426 67.719106 BFGS: 1126 00:48:58 -2582.074894 67.149013 BFGS: 1127 00:49:00 -2583.738036 66.566228 BFGS: 1128 00:49:03 -2585.403890 65.960897 BFGS: 1129 00:49:07 -2587.075703 65.341973 BFGS: 1130 00:49:10 -2588.750244 64.707180 BFGS: 1131 00:49:15 -2590.431716 64.067596 BFGS: 1132 00:49:16 -2592.115322 63.412599 BFGS: 1133 00:49:19 -2593.805851 62.759721 BFGS: 1134 00:49:21 -2595.497322 62.091920 BFGS: 1135 00:49:24 -2597.196438 61.434564 BFGS: 1136 00:49:25 -2598.895546 60.759161 BFGS: 1137 00:49:28 -2600.603022 60.101957 BFGS: 1138 00:49:32 -2602.307133 59.421047 BFGS: 1139 00:49:38 -2604.022681 58.767853 BFGS: 1140 00:49:41 -2605.733334 58.079680 BFGS: 1141 00:49:43 -2607.460138 57.426791 BFGS: 1142 00:49:44 -2609.179381 56.726166 BFGS: 1143 00:49:46 -2610.884124 56.080221 BFGS: 1144 00:49:49 -2612.551060 55.385953 BFGS: 1145 00:49:55 -2614.190105 54.754666 BFGS: 1146 00:49:58 -2615.791867 54.069214 BFGS: 1147 00:50:02 -2617.368206 53.433115 BFGS: 1148 00:50:04 -2618.911865 52.753348 BFGS: 1149 00:50:08 -2620.431193 52.099855 BFGS: 1150 00:50:11 -2621.922964 51.408417 BFGS: 1151 00:50:13 -2623.395747 50.725788 BFGS: 1152 00:50:15 -2624.844971 50.008444 BFGS: 1153 00:50:19 -2626.279005 49.289405 BFGS: 1154 00:50:22 -2627.694896 48.534303 BFGS: 1155 00:50:24 -2629.099251 47.767220 BFGS: 1156 00:50:25 -2630.492531 46.964877 BFGS: 1157 00:50:26 -2631.878424 46.146342 BFGS: 1158 00:50:28 -2633.257742 45.290626 BFGS: 1159 00:50:30 -2634.634733 44.417113 BFGS: 1160 00:50:32 -2636.010404 43.491905 BFGS: 1161 00:50:36 -2637.392772 42.558315 BFGS: 1162 00:50:38 -2638.781018 41.566238 BFGS: 1163 00:50:41 -2640.189784 40.559431 BFGS: 1164 00:50:43 -2641.626624 39.498527 BFGS: 1165 00:50:47 -2643.108803 38.407428 BFGS: 1166 00:50:53 -2644.303370 37.551491 BFGS: 1167 00:51:00 -2645.294241 36.949162 BFGS: 1168 00:51:05 -2646.164555 36.493663 BFGS: 1169 00:51:07 -2646.959236 36.178066 BFGS: 1170 00:51:11 -2647.704546 35.957518 BFGS: 1171 00:51:15 -2648.414754 35.821317 BFGS: 1172 00:51:21 -2649.099676 35.746850 BFGS: 1173 00:51:27 -2649.764625 35.730035 BFGS: 1174 00:51:31 -2650.413655 35.760201 BFGS: 1175 00:51:35 -2651.049264 35.832242 BFGS: 1176 00:51:38 -2651.673723 35.940586 BFGS: 1177 00:51:41 -2652.288456 36.081377 BFGS: 1178 00:51:44 -2652.895471 36.259810 BFGS: 1179 00:51:47 -2653.495593 36.456988 BFGS: 1180 00:51:48 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-2669.135728 45.517589 BFGS: 1204 00:53:01 -2670.002619 45.965356 BFGS: 1205 00:53:02 -2670.900841 46.430222 BFGS: 1206 00:53:04 -2671.841856 46.886481 BFGS: 1207 00:53:08 -2672.818890 47.344770 BFGS: 1208 00:53:12 -2673.849653 47.798119 BFGS: 1209 00:53:14 -2674.925254 48.267870 BFGS: 1210 00:53:17 -2676.070068 48.725788 BFGS: 1211 00:53:19 -2677.217687 49.174130 BFGS: 1212 00:53:25 -2678.372032 49.589985 BFGS: 1213 00:53:28 -2679.532934 49.991779 BFGS: 1214 00:53:30 -2680.723815 50.344759 BFGS: 1215 00:53:31 -2681.953897 50.682906 BFGS: 1216 00:53:32 -2683.274305 50.972124 BFGS: 1217 00:53:35 -2684.764966 51.197846 BFGS: 1218 00:53:38 -2686.771512 51.175077 BFGS: 1219 00:53:43 -2687.701825 50.990193 BFGS: 1220 00:53:48 -2688.549272 50.652009 BFGS: 1221 00:53:51 -2689.406316 50.259060 BFGS: 1222 00:53:53 -2690.265358 49.838702 BFGS: 1223 00:53:56 -2691.137536 49.398155 BFGS: 1224 00:53:59 -2692.016156 48.948887 BFGS: 1225 00:54:03 -2692.905475 48.486657 BFGS: 1226 00:54:05 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-2716.609904 37.238883 BFGS: 1250 00:55:14 -2717.715530 36.738502 BFGS: 1251 00:55:16 -2718.834302 36.229069 BFGS: 1252 00:55:17 -2719.967278 35.706747 BFGS: 1253 00:55:18 -2721.115429 35.169047 BFGS: 1254 00:55:21 -2722.280815 34.612363 BFGS: 1255 00:55:24 -2723.465841 34.025689 BFGS: 1256 00:55:26 -2724.631291 33.435815 BFGS: 1257 00:55:28 -2725.744030 32.857976 BFGS: 1258 00:55:31 -2726.807769 32.284896 BFGS: 1259 00:55:32 -2727.829118 31.724923 BFGS: 1260 00:55:34 -2728.814713 31.176268 BFGS: 1261 00:55:39 -2729.770336 30.644814 BFGS: 1262 00:55:44 -2730.704730 30.134904 BFGS: 1263 00:55:48 -2731.626498 29.655353 BFGS: 1264 00:55:50 -2732.546366 29.216182 BFGS: 1265 00:55:52 -2733.474726 28.832407 BFGS: 1266 00:55:56 -2734.423416 28.520041 BFGS: 1267 00:55:59 -2735.406454 28.303225 BFGS: 1268 00:56:02 -2736.435291 28.215832 BFGS: 1269 00:56:06 -2737.520319 28.295903 BFGS: 1270 00:56:10 -2738.383403 28.493705 BFGS: 1271 00:56:12 -2739.129341 28.777085 BFGS: 1272 00:56:15 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-2884.475150 33.100711 BFGS: 1618 01:13:08 -2886.177590 33.449103 BFGS: 1619 01:13:12 -2887.942965 33.686566 BFGS: 1620 01:13:19 -2889.654360 33.753070 BFGS: 1621 01:13:25 -2891.316568 33.691667 BFGS: 1622 01:13:28 -2892.867257 33.470252 BFGS: 1623 01:13:30 -2894.461308 33.165534 BFGS: 1624 01:13:34 -2895.927239 32.712289 BFGS: 1625 01:13:37 -2897.549254 32.190165 BFGS: 1626 01:13:40 -2898.965209 31.578207 BFGS: 1627 01:13:42 -2900.614117 30.851014 BFGS: 1628 01:13:44 -2902.044597 30.097435 BFGS: 1629 01:13:47 -2903.674343 29.200845 BFGS: 1630 01:13:49 -2905.162455 28.304715 BFGS: 1631 01:13:52 -2906.777586 27.259993 BFGS: 1632 01:13:54 -2908.303333 26.245057 BFGS: 1633 01:13:57 -2909.879613 25.077924 BFGS: 1634 01:13:58 -2911.435854 23.947059 BFGS: 1635 01:14:00 -2912.934601 22.699877 BFGS: 1636 01:14:02 -2914.481898 21.444598 BFGS: 1637 01:14:05 -2915.899146 20.152482 BFGS: 1638 01:14:08 -2917.350299 18.815730 BFGS: 1639 01:14:10 -2918.671439 17.530078 BFGS: 1640 01:14:11 -2920.003963 17.155575 BFGS: 1641 01:14:15 -2921.205867 16.887417 BFGS: 1642 01:14:18 -2922.402833 16.682941 BFGS: 1643 01:14:20 -2923.471177 16.257817 BFGS: 1644 01:14:24 -2924.537065 16.007241 BFGS: 1645 01:14:27 -2925.486648 16.131742 BFGS: 1646 01:14:28 -2926.475061 16.776989 BFGS: 1647 01:14:29 -2927.383729 17.284190 BFGS: 1648 01:14:32 -2928.420247 18.049232 BFGS: 1649 01:14:36 -2929.518214 18.548954 BFGS: 1650 01:14:39 -2930.989093 19.542302 BFGS: 1651 01:14:41 -2932.485702 19.448818 BFGS: 1652 01:14:43 -2933.628022 19.731684 BFGS: 1653 01:14:46 -2934.448321 19.710739 BFGS: 1654 01:14:48 -2935.161495 19.805262 BFGS: 1655 01:14:49 -2935.845189 19.801771 BFGS: 1656 01:14:52 -2936.477693 19.894956 BFGS: 1657 01:14:57 -2937.121449 19.885571 BFGS: 1658 01:15:00 -2937.722713 19.954047 BFGS: 1659 01:15:04 -2938.348998 19.930210 BFGS: 1660 01:15:07 -2938.945707 19.958811 BFGS: 1661 01:15:09 -2939.566585 19.911864 BFGS: 1662 01:15:12 -2940.171714 19.904162 BFGS: 1663 01:15:15 -2940.797068 19.825678 BFGS: 1664 01:15:19 -2941.416169 19.791618 BFGS: 1665 01:15:23 -2942.048555 19.850519 BFGS: 1666 01:15:26 -2942.686184 20.028785 BFGS: 1667 01:15:28 -2943.322375 20.147149 BFGS: 1668 01:15:31 -2943.972280 20.287547 BFGS: 1669 01:15:36 -2944.613144 20.365519 BFGS: 1670 01:15:38 -2945.272960 20.678741 BFGS: 1671 01:15:40 -2945.924128 21.418948 BFGS: 1672 01:15:42 -2946.583583 21.997853 BFGS: 1673 01:15:45 -2947.241870 22.639437 BFGS: 1674 01:15:49 -2947.902740 23.098630 BFGS: 1675 01:15:52 -2948.573728 23.568700 BFGS: 1676 01:15:56 -2949.243339 23.795799 BFGS: 1677 01:16:00 -2949.953766 23.951601 BFGS: 1678 01:16:03 -2950.694331 23.635515 BFGS: 1679 01:16:07 -2951.638450 22.996427 BFGS: 1680 01:16:09 -2952.662025 24.417456 BFGS: 1681 01:16:12 -2953.773978 24.249331 BFGS: 1682 01:16:15 -2954.881748 24.196448 BFGS: 1683 01:16:17 -2955.700141 23.653289 BFGS: 1684 01:16:21 -2956.590328 22.879792 BFGS: 1685 01:16:24 -2957.303415 22.273300 BFGS: 1686 01:16:25 -2958.080871 21.413125 BFGS: 1687 01:16:29 -2958.718029 20.957461 BFGS: 1688 01:16:30 -2959.353503 20.532892 BFGS: 1689 01:16:32 -2959.988751 20.220310 BFGS: 1690 01:16:34 -2960.645737 19.925690 BFGS: 1691 01:16:37 -2961.337551 19.637175 BFGS: 1692 01:16:38 -2962.066851 19.630047 BFGS: 1693 01:16:40 -2962.841037 19.616412 BFGS: 1694 01:16:44 -2963.656850 19.571538 BFGS: 1695 01:16:47 -2964.511318 19.526927 BFGS: 1696 01:16:52 -2965.387846 19.444554 BFGS: 1697 01:16:54 -2966.297110 19.373227 BFGS: 1698 01:16:56 -2967.215772 19.267513 BFGS: 1699 01:16:58 -2968.156265 19.301899 BFGS: 1700 01:17:00 -2969.096107 19.795175 BFGS: 1701 01:17:02 -2970.061890 20.266137 BFGS: 1702 01:17:05 -2971.015557 20.612124 BFGS: 1703 01:17:08 -2972.015044 20.849469 BFGS: 1704 01:17:10 -2972.996865 20.778718 BFGS: 1705 01:17:14 -2974.077367 20.373834 BFGS: 1706 01:17:17 -2975.163086 19.357855 BFGS: 1707 01:17:20 -2976.586394 17.618247 BFGS: 1708 01:17:22 -2977.618130 17.926725 BFGS: 1709 01:17:25 -2978.934144 17.848320 BFGS: 1710 01:17:28 -2979.796513 17.661715 BFGS: 1711 01:17:32 -2980.763651 17.349089 BFGS: 1712 01:17:36 -2981.656539 17.111724 BFGS: 1713 01:17:38 -2982.607376 16.808426 BFGS: 1714 01:17:39 -2983.542868 16.526766 BFGS: 1715 01:17:42 -2984.490557 16.200742 BFGS: 1716 01:17:47 -2985.430424 15.829745 BFGS: 1717 01:17:50 -2986.375258 15.414783 BFGS: 1718 01:17:54 -2987.335822 14.880790 BFGS: 1719 01:17:56 -2988.341822 14.696852 BFGS: 1720 01:17:58 -2989.491836 15.424605 BFGS: 1721 01:18:01 -2990.889814 16.426245 BFGS: 1722 01:18:06 -2992.053371 17.101431 BFGS: 1723 01:18:07 -2992.905185 17.191523 BFGS: 1724 01:18:11 -2993.466713 17.203053 BFGS: 1725 01:18:16 -2993.885164 17.295135 BFGS: 1726 01:18:21 -2994.189148 17.350900 BFGS: 1727 01:18:23 -2994.402856 17.455485 BFGS: 1728 01:18:27 -2994.554814 17.408584 BFGS: 1729 01:18:29 -2994.663209 17.491099 BFGS: 1730 01:18:32 -2994.777405 17.090877 BFGS: 1731 01:18:34 -2994.909020 17.036958 BFGS: 1732 01:18:37 -2995.014840 16.808768 BFGS: 1733 01:18:39 -2995.070649 16.880234 BFGS: 1734 01:18:44 -2995.143221 16.669294 BFGS: 1735 01:18:46 -2995.243468 16.609054 BFGS: 1736 01:18:50 -2995.403255 16.464727 BFGS: 1737 01:18:54 -2995.611165 16.539211 BFGS: 1738 01:18:55 -2995.886265 16.775086 BFGS: 1739 01:18:58 -2996.244819 16.417942 BFGS: 1740 01:19:00 -2996.652403 16.871077 BFGS: 1741 01:19:02 -2997.060789 15.179513 BFGS: 1742 01:19:04 -2997.320127 15.529926 BFGS: 1743 01:19:06 -2997.579550 15.460750 BFGS: 1744 01:19:09 -2997.855394 15.578073 BFGS: 1745 01:19:11 -2998.153273 15.594836 BFGS: 1746 01:19:13 -2998.469389 15.650630 BFGS: 1747 01:19:16 -2998.749018 15.585289 BFGS: 1748 01:19:19 -2998.962375 15.471218 BFGS: 1749 01:19:20 -2999.119424 15.146560 BFGS: 1750 01:19:23 -2999.285753 14.850557 BFGS: 1751 01:19:26 -2999.454879 14.510804 BFGS: 1752 01:19:28 -2999.659795 14.258244 BFGS: 1753 01:19:30 -2999.958693 13.894908 BFGS: 1754 01:19:31 -3000.287546 13.678854 BFGS: 1755 01:19:33 -3000.767068 13.574552 BFGS: 1756 01:19:35 -3001.053473 13.312875 BFGS: 1757 01:19:39 -3001.300288 13.230538 BFGS: 1758 01:19:40 -3001.426216 12.515344 BFGS: 1759 01:19:43 -3001.507203 12.424586 BFGS: 1760 01:19:46 -3001.577599 11.894014 BFGS: 1761 01:19:49 -3001.613022 11.882530 BFGS: 1762 01:19:54 -3001.643792 11.819087 BFGS: 1763 01:19:56 -3001.678888 11.957450 BFGS: 1764 01:19:57 -3001.738657 11.973807 BFGS: 1765 01:19:58 -3001.837220 12.068370 BFGS: 1766 01:20:01 -3002.051939 11.866764 BFGS: 1767 01:20:03 -3002.449043 11.318619 BFGS: 1768 01:20:05 -3003.089519 9.853653 BFGS: 1769 01:20:09 -3003.527581 9.060326 BFGS: 1770 01:20:11 -3003.887512 8.791601 BFGS: 1771 01:20:15 -3004.204761 9.100576 BFGS: 1772 01:20:16 -3004.487561 9.846150 BFGS: 1773 01:20:20 -3004.738083 10.610868 BFGS: 1774 01:20:21 -3004.960906 11.407327 BFGS: 1775 01:20:22 -3005.160918 12.128796 BFGS: 1776 01:20:23 -3005.338001 12.875741 BFGS: 1777 01:20:27 -3005.511466 13.329908 BFGS: 1778 01:20:28 -3005.672428 14.000806 BFGS: 1779 01:20:34 -3005.879878 13.703131 BFGS: 1780 01:20:37 -3006.144999 13.383259 BFGS: 1781 01:20:38 -3006.436380 12.833593 BFGS: 1782 01:20:43 -3006.657278 12.415352 BFGS: 1783 01:20:46 -3006.860872 12.056952 BFGS: 1784 01:20:48 -3007.053250 11.681947 BFGS: 1785 01:20:50 -3007.240643 11.411234 BFGS: 1786 01:20:55 -3007.366682 11.369658 BFGS: 1787 01:20:58 -3007.495861 11.816244 BFGS: 1788 01:21:01 -3007.596413 12.295692 BFGS: 1789 01:21:04 -3007.653150 12.696827 BFGS: 1790 01:21:05 -3007.692249 12.700945 BFGS: 1791 01:21:07 -3007.721499 12.704369 BFGS: 1792 01:21:11 -3007.749003 12.701931 BFGS: 1793 01:21:15 -3007.785170 12.829405 BFGS: 1794 01:21:18 -3007.849571 13.283164 BFGS: 1795 01:21:21 -3007.973115 14.250122 BFGS: 1796 01:21:25 -3008.185630 15.999382 BFGS: 1797 01:21:28 -3008.408323 17.503122 BFGS: 1798 01:21:29 -3008.642273 18.726311 BFGS: 1799 01:21:31 -3008.898818 19.667403 BFGS: 1800 01:21:35 -3009.195190 20.339267 BFGS: 1801 01:21:36 -3009.537529 20.731368 BFGS: 1802 01:21:38 -3009.938510 20.831293 BFGS: 1803 01:21:39 -3010.367551 20.717013 BFGS: 1804 01:21:42 -3010.874992 20.285296 BFGS: 1805 01:21:43 -3011.312263 19.960576 BFGS: 1806 01:21:45 -3011.892269 19.163618 BFGS: 1807 01:21:49 -3012.388799 18.570055 BFGS: 1808 01:21:51 -3012.980492 17.705781 BFGS: 1809 01:21:54 -3013.578309 16.895517 BFGS: 1810 01:21:55 -3014.291405 15.964267 BFGS: 1811 01:21:56 -3015.040148 15.178832 BFGS: 1812 01:21:58 -3015.859599 14.714325 BFGS: 1813 01:22:00 -3016.699044 14.283910 BFGS: 1814 01:22:02 -3017.195774 14.592044 BFGS: 1815 01:22:07 -3017.636011 15.176633 BFGS: 1816 01:22:10 -3017.710543 15.648469 BFGS: 1817 01:22:16 -3017.763153 15.610506 BFGS: 1818 01:22:20 -3017.794632 15.781061 BFGS: 1819 01:22:23 -3017.821525 16.081654 BFGS: 1820 01:22:26 -3017.845774 16.242162 BFGS: 1821 01:22:29 -3017.880489 16.660009 BFGS: 1822 01:22:34 -3017.911526 16.821388 BFGS: 1823 01:22:37 -3017.960056 16.901898 BFGS: 1824 01:22:38 -3018.016861 16.853341 BFGS: 1825 01:22:42 -3018.073196 16.575093 BFGS: 1826 01:22:46 -3018.121005 16.229864 BFGS: 1827 01:22:48 -3018.147952 16.032698 BFGS: 1828 01:22:51 -3018.167017 15.923333 BFGS: 1829 01:22:55 -3018.194507 15.865278 BFGS: 1830 01:22:58 -3018.242324 15.839735 BFGS: 1831 01:23:02 -3018.328002 15.853671 BFGS: 1832 01:23:04 -3018.472957 15.923651 BFGS: 1833 01:23:05 -3018.713784 16.016263 BFGS: 1834 01:23:08 -3019.037114 16.036349 BFGS: 1835 01:23:11 -3019.449905 15.872572 BFGS: 1836 01:23:15 -3019.905394 15.568169 BFGS: 1837 01:23:18 -3020.406243 14.950505 BFGS: 1838 01:23:22 -3020.875887 14.015307 BFGS: 1839 01:23:23 -3021.139969 12.972805 BFGS: 1840 01:23:27 -3021.247046 12.753301 BFGS: 1841 01:23:29 -3021.290973 12.558711 BFGS: 1842 01:23:31 -3021.301310 12.679163 BFGS: 1843 01:23:33 -3021.307347 12.630484 BFGS: 1844 01:23:36 -3021.311462 12.568631 BFGS: 1845 01:23:37 -3021.314280 12.490405 BFGS: 1846 01:23:40 -3021.316170 12.434504 BFGS: 1847 01:23:43 -3021.317655 12.382561 BFGS: 1848 01:23:46 -3021.318758 12.369030 BFGS: 1849 01:23:49 -3021.320424 12.342141 BFGS: 1850 01:23:51 -3021.321692 12.343358 BFGS: 1851 01:23:53 -3021.325668 12.345288 BFGS: 1852 01:23:55 -3021.331007 12.345583 BFGS: 1853 01:23:57 -3021.346225 12.352323 BFGS: 1854 01:24:00 -3021.379735 12.321622 BFGS: 1855 01:24:03 -3021.463874 12.246554 BFGS: 1856 01:24:06 -3021.662151 11.942830 BFGS: 1857 01:24:08 -3022.096597 11.196721 BFGS: 1858 01:24:09 -3022.845300 9.570428 BFGS: 1859 01:24:14 -3023.674009 8.270144 BFGS: 1860 01:24:17 -3024.156480 9.549103 BFGS: 1861 01:24:19 -3024.279386 10.194472 BFGS: 1862 01:24:21 -3024.301371 10.284234 BFGS: 1863 01:24:22 -3024.305367 10.271612 BFGS: 1864 01:24:24 -3024.307681 10.221400 BFGS: 1865 01:24:25 -3024.308568 10.226802 BFGS: 1866 01:24:27 -3024.309134 10.233598 BFGS: 1867 01:24:29 -3024.309403 10.254280 BFGS: 1868 01:24:31 -3024.309589 10.280624 BFGS: 1869 01:24:33 -3024.309646 10.291446 BFGS: 1870 01:24:37 -3024.309699 10.306624 BFGS: 1871 01:24:42 -3024.309708 10.308529 BFGS: 1872 01:24:45 -3024.309740 10.310148 BFGS: 1873 01:24:48 -3024.309783 10.312250 BFGS: 1874 01:24:50 -3024.309903 10.315385 BFGS: 1875 01:24:53 -3024.310183 10.321645 BFGS: 1876 01:24:56 -3024.310924 10.332888 BFGS: 1877 01:25:00 -3024.312813 10.351044 BFGS: 1878 01:25:01 -3024.317526 10.385382 BFGS: 1879 01:25:03 -3024.330620 10.438501 BFGS: 1880 01:25:05 -3024.363860 10.521763 BFGS: 1881 01:25:07 -3024.450535 10.637847 BFGS: 1882 01:25:13 -3024.658542 10.750995 BFGS: 1883 01:25:17 -3025.027905 10.753380 BFGS: 1884 01:25:19 -3025.674208 10.506416 BFGS: 1885 01:25:23 -3026.739485 9.763680 BFGS: 1886 01:25:28 -3028.205210 7.926045 BFGS: 1887 01:25:35 -3029.281529 5.565759 BFGS: 1888 01:25:37 -3029.681699 4.479458 BFGS: 1889 01:25:38 -3029.860077 4.356024 BFGS: 1890 01:25:44 -3029.932749 4.209360 BFGS: 1891 01:25:48 -3029.939975 4.124613 BFGS: 1892 01:25:49 -3029.941832 4.200581 BFGS: 1893 01:25:51 -3029.943093 4.162432 BFGS: 1894 01:25:53 -3029.943660 4.306501 BFGS: 1895 01:25:57 -3029.944046 4.344739 BFGS: 1896 01:25:59 -3029.944229 4.367603 BFGS: 1897 01:26:03 -3029.944320 4.361653 BFGS: 1898 01:26:06 -3029.944360 4.353415 BFGS: 1899 01:26:08 -3029.944382 4.340325 BFGS: 1900 01:26:09 -3029.944389 4.333615 BFGS: 1901 01:26:11 -3029.944395 4.324464 BFGS: 1902 01:26:15 -3029.944396 4.322789 BFGS: 1903 01:26:20 -3029.944399 4.320723 BFGS: 1904 01:26:21 -3029.944406 4.318075 BFGS: 1905 01:26:24 -3029.944425 4.313982 BFGS: 1906 01:26:28 -3029.944474 4.307514 BFGS: 1907 01:26:30 -3029.944603 4.296901 BFGS: 1908 01:26:31 -3029.944939 4.279514 BFGS: 1909 01:26:34 -3029.945818 4.250409 BFGS: 1910 01:26:38 -3029.948120 4.201568 BFGS: 1911 01:26:40 -3029.954138 4.118057 BFGS: 1912 01:26:42 -3029.969817 3.974341 BFGS: 1913 01:26:48 -3030.010262 3.725583 BFGS: 1914 01:26:50 -3030.111270 3.638173 BFGS: 1915 01:26:53 -3030.341507 4.573078 BFGS: 1916 01:26:55 -3030.758534 4.812865 BFGS: 1917 01:26:57 -3031.174454 3.566335 BFGS: 1918 01:27:00 -3031.463777 1.798345 BFGS: 1919 01:27:03 -3031.509472 1.636355 BFGS: 1920 01:27:08 -3031.514813 1.504632 BFGS: 1921 01:27:12 -3031.514987 1.480379 BFGS: 1922 01:27:18 -3031.515045 1.464506 BFGS: 1923 01:27:23 -3031.515077 1.463818 BFGS: 1924 01:27:23 -3031.515095 1.463992 BFGS: 1925 01:27:26 -3031.515104 1.466579 BFGS: 1926 01:27:31 -3031.515108 1.467810 BFGS: 1927 01:27:33 -3031.515110 1.468333 BFGS: 1928 01:27:36 -3031.515112 1.468729 BFGS: 1929 01:27:39 -3031.515112 1.468475 BFGS: 1930 01:27:42 -3031.515118 1.467635 BFGS: 1931 01:27:43 -3031.515129 1.466140 BFGS: 1932 01:27:46 -3031.515158 1.463864 BFGS: 1933 01:27:50 -3031.515231 1.460070 BFGS: 1934 01:27:52 -3031.515422 1.454097 BFGS: 1935 01:27:56 -3031.515912 1.443995 BFGS: 1936 01:27:59 -3031.517187 1.426665 BFGS: 1937 01:28:01 -3031.520479 1.394884 BFGS: 1938 01:28:04 -3031.528876 1.358097 BFGS: 1939 01:28:06 -3031.549532 1.353080 BFGS: 1940 01:28:10 -3031.595658 1.404424 BFGS: 1941 01:28:12 -3031.676118 1.413885 BFGS: 1942 01:28:13 -3031.762123 1.099255 BFGS: 1943 01:28:16 -3031.817450 0.914648 BFGS: 1944 01:28:21 -3031.828368 0.735448 BFGS: 1945 01:28:23 -3031.829284 0.692092 BFGS: 1946 01:28:25 -3031.829334 0.685994 BFGS: 1947 01:28:27 -3031.829348 0.687912 BFGS: 1948 01:28:32 -3031.829362 0.692693 BFGS: 1949 01:28:34 -3031.829368 0.695427 BFGS: 1950 01:28:38 -3031.829394 0.703858 BFGS: 1951 01:28:39 -3031.829437 0.713086 BFGS: 1952 01:28:39 -3031.829566 0.730062 BFGS: 1953 01:28:41 -3031.829880 0.755535 BFGS: 1954 01:28:44 -3031.830710 0.807109 BFGS: 1955 01:28:50 -3031.832803 0.918574 BFGS: 1956 01:28:52 -3031.837932 1.056457 BFGS: 1957 01:28:56 -3031.849129 1.156620 BFGS: 1958 01:28:58 -3031.868285 1.062861 BFGS: 1959 01:29:01 -3031.888033 0.634010 BFGS: 1960 01:29:09 -3031.897322 0.183827 BFGS: 1961 01:29:13 -3031.898802 0.132153 BFGS: 1962 01:29:16 -3031.898885 0.140398 BFGS: 1963 01:29:17 -3031.898887 0.141257 BFGS: 1964 01:29:19 -3031.898888 0.141292 BFGS: 1965 01:29:21 -3031.898888 0.141321 BFGS: 1966 01:29:25 -3031.898888 0.141229 BFGS: 1967 01:29:30 -3031.898888 0.140891 BFGS: 1968 01:29:31 -3031.898888 0.140517 BFGS: 1969 01:29:32 -3031.898889 0.139775 BFGS: 1970 01:29:33 -3031.898891 0.138581 BFGS: 1971 01:29:34 -3031.898896 0.136484 BFGS: 1972 01:29:37 -3031.898908 0.132845 BFGS: 1973 01:29:40 -3031.898941 0.126301 BFGS: 1974 01:29:43 -3031.899024 0.135223 BFGS: 1975 01:29:48 -3031.899225 0.156307 BFGS: 1976 01:29:51 -3031.899656 0.171334 BFGS: 1977 01:29:54 -3031.900359 0.154059 BFGS: 1978 01:29:58 -3031.901048 0.104282 BFGS: 1979 01:30:02 -3031.901315 0.037484 BFGS: 1980 01:30:09 -3031.901359 0.004149 BFGS: 1981 01:30:12 -3031.901360 0.000750 BFGS: 1982 01:30:13 -3031.901360 0.000193 BFGS: 1983 01:30:15 -3031.901360 0.000076 BFGS: 1984 01:30:16 -3031.901360 0.000030 BFGS: 1985 01:30:18 -3031.901360 0.000003 BFGS: 1986 01:30:23 -3031.901360 0.000000 BFGS: 1987 01:30:25 -3031.901360 0.000000 BFGS: 1988 01:30:27 -3031.901360 0.000000 BFGS: 1989 01:30:29 -3031.901360 0.000000 BFGS: 1990 01:30:31 -3031.901360 0.000000 BFGS: 1991 01:30:35 -3031.901360 0.000000 Minimization converged after 1991 steps. Maximum force component: 8.323148767202734e-09 eV/Angstrom Maximum stress component: 2.918206476323096e-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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.86688831 0.53780004 0.80361382] [0.13311169 0.03780004 0.69638618] [0.13311169 0.46219996 0.19638618] [0.86688831 0.96219996 0.30361382] [0.14013885 0.7403164 0.4777556 ] [0.85986115 0.2403164 0.0222444 ] [0.85986115 0.2596836 0.5222444 ] [0.14013885 0.7596836 0.9777556 ] [0.70762844 0.66124012 0.5051471 ] [0.29237156 0.16124012 0.9948529 ] [0.29237156 0.33875988 0.4948529 ] [0.70762844 0.83875988 0.0051471 ] [0.23909899 0.61640933 0.64375961] [0.76090101 0.11640933 0.85624039] [0.76090101 0.38359067 0.35624039] [0.23909899 0.88359067 0.14375961] [0.42224289 0.54547553 0.80742765] [0.57775711 0.04547553 0.69257235] [0.57775711 0.45452447 0.19257235] [0.42224289 0.95452447 0.30742765] [0.8604533 0.46728762 0.33918829] [0.1395467 0.96728762 0.16081171] [0.1395467 0.53271238 0.66081171] [0.8604533 0.03271238 0.83918829] [0.60315772 0.6235886 0.8994183 ] [0.39684228 0.1235886 0.6005817 ] [0.39684228 0.3764114 0.1005817 ] [0.60315772 0.8764114 0.3994183 ] [0.10567892 0.52564363 0.54872512] [0.89432108 0.02564363 0.95127488] [0.89432108 0.47435637 0.45127488] [0.10567892 0.97435637 0.04872512] [0.56602957 0.74319896 0.63055141] [0.43397043 0.24319896 0.86944859] [0.43397043 0.25680104 0.36944859] [0.56602957 0.75680104 0.13055141] [0.38813181 0.3108015 0.41218353] [0.61186819 0.8108015 0.08781647] [0.61186819 0.6891985 0.58781647] [0.38813181 0.1891985 0.91218353] [0.31075138 0.49594274 0.4616728 ] [0.68924862 0.99594274 0.0383272 ] [0.68924862 0.50405726 0.5383272 ] [0.31075138 0.00405726 0.9616728 ] [0.40072585 0.66987524 0.88914977] [0.59927415 0.16987524 0.61085023] [0.59927415 0.33012476 0.11085023] [0.40072585 0.83012476 0.38914977] [0.88780338 0.68256713 0.97288478] [0.11219662 0.18256713 0.52711522] [0.11219662 0.31743287 0.02711522] [0.88780338 0.81743287 0.47288478] [0.67231466 0.61531081 0.26980616] [0.32768534 0.11531081 0.23019384] [0.32768534 0.38468919 0.73019384] [0.67231466 0.88468919 0.76980616] [0.17524926 0.63863537 0.34026371] [0.82475074 0.13863537 0.15973629] [0.82475074 0.36136463 0.65973629] [0.17524926 0.86136463 0.84026371] [0.42722112 0.53288929 0.67203295] [0.57277888 0.03288929 0.82796705] [0.57277888 0.46711071 0.32796705] [0.42722112 0.96711071 0.17203295] [0.79952107 0.50173193 0.1604449 ] [0.20047893 0.00173193 0.3395551 ] [0.20047893 0.49826807 0.8395551 ] [0.79952107 0.99826807 0.6604449 ]] cellpar = Cell([[4.008621468108583, -5.2599206062276023e-17, -3.1809185809726683], [1.559884450277292e-17, 6.344935705674958, 2.7385436830573326e-16], [-3.57362099788779, 9.921641310621289e-17, 5.786566161840493]]) forces = [[ 2.47751641e-09 -1.65685661e-09 -5.14295756e-09] [-2.47751641e-09 -1.65685661e-09 5.14295756e-09] [-2.47751641e-09 1.65685661e-09 5.14295756e-09] [ 2.47751641e-09 1.65685661e-09 -5.14295756e-09] [-1.78328081e-09 -4.09661579e-10 2.15654967e-10] [ 1.78328081e-09 -4.09661579e-10 -2.15654967e-10] [ 1.78328081e-09 4.09661579e-10 -2.15654967e-10] [-1.78328081e-09 4.09661579e-10 2.15654967e-10] [-3.73917209e-10 -8.32314877e-09 7.17814898e-11] [ 3.73917209e-10 -8.32314877e-09 -7.17814898e-11] [ 3.73917209e-10 8.32314877e-09 -7.17814898e-11] [-3.73917209e-10 8.32314877e-09 7.17814898e-11] [ 6.55174151e-10 -5.06430979e-09 5.74963645e-10] [-6.55174151e-10 -5.06430979e-09 -5.74963645e-10] [-6.55174151e-10 5.06430979e-09 -5.74963645e-10] [ 6.55174151e-10 5.06430979e-09 5.74963645e-10] [ 9.13985583e-10 6.34989183e-09 3.09531982e-09] [-9.13985583e-10 6.34989183e-09 -3.09531982e-09] [-9.13985583e-10 -6.34989183e-09 -3.09531982e-09] [ 9.13985583e-10 -6.34989183e-09 3.09531982e-09] [-3.77483841e-09 -2.05112756e-09 7.35250802e-10] [ 3.77483841e-09 -2.05112756e-09 -7.35250802e-10] [ 3.77483841e-09 2.05112756e-09 -7.35250802e-10] [-3.77483841e-09 2.05112756e-09 7.35250802e-10] [-1.54040543e-09 -1.53818751e-09 8.16876149e-10] [ 1.54040543e-09 -1.53818751e-09 -8.16876149e-10] [ 1.54040543e-09 1.53818751e-09 -8.16876149e-10] [-1.54040543e-09 1.53818751e-09 8.16876149e-10] [ 2.37802156e-09 2.00599808e-09 5.29660553e-10] [-2.37802156e-09 2.00599808e-09 -5.29660553e-10] [-2.37802156e-09 -2.00599808e-09 -5.29660553e-10] [ 2.37802156e-09 -2.00599808e-09 5.29660553e-10] [ 1.72417955e-09 6.99208522e-10 5.93518756e-10] [-1.72417955e-09 6.99208522e-10 -5.93518756e-10] [-1.72417955e-09 -6.99208522e-10 -5.93518756e-10] [ 1.72417955e-09 -6.99208522e-10 5.93518756e-10] [-1.71949830e-10 1.21643978e-09 8.56832710e-10] [ 1.71949830e-10 1.21643978e-09 -8.56832710e-10] [ 1.71949830e-10 -1.21643978e-09 -8.56832710e-10] [-1.71949830e-10 -1.21643978e-09 8.56832710e-10] [ 4.32690499e-10 6.90926861e-10 -6.62716259e-11] [-4.32690499e-10 6.90926861e-10 6.62716259e-11] [-4.32690499e-10 -6.90926861e-10 6.62716259e-11] [ 4.32690499e-10 -6.90926861e-10 -6.62716259e-11] [ 2.46425651e-10 -3.72530148e-09 -1.11565139e-09] [-2.46425651e-10 -3.72530148e-09 1.11565139e-09] [-2.46425651e-10 3.72530148e-09 1.11565139e-09] [ 2.46425651e-10 3.72530148e-09 -1.11565139e-09] [-1.65815405e-09 -3.60636262e-09 -2.74054769e-09] [ 1.65815405e-09 -3.60636262e-09 2.74054769e-09] [ 1.65815405e-09 3.60636262e-09 2.74054769e-09] [-1.65815405e-09 3.60636262e-09 -2.74054769e-09] [-2.66396757e-10 2.52824293e-09 2.56479731e-10] [ 2.66396757e-10 2.52824293e-09 -2.56479731e-10] [ 2.66396757e-10 -2.52824293e-09 -2.56479731e-10] [-2.66396757e-10 -2.52824293e-09 2.56479731e-10] [ 8.71336742e-10 -3.99971512e-09 3.13460978e-09] [-8.71336742e-10 -3.99971512e-09 -3.13460978e-09] [-8.71336742e-10 3.99971512e-09 -3.13460978e-09] [ 8.71336742e-10 3.99971512e-09 3.13460978e-09] [-3.75648249e-09 -1.25121271e-10 -4.75161890e-09] [ 3.75648249e-09 -1.25121271e-10 4.75161890e-09] [ 3.75648249e-09 1.25121271e-10 4.75161890e-09] [-3.75648249e-09 1.25121271e-10 -4.75161890e-09] [ 4.54897521e-09 -1.78741641e-09 1.73662714e-09] [-4.54897521e-09 -1.78741641e-09 -1.73662714e-09] [-4.54897521e-09 1.78741641e-09 -1.73662714e-09] [ 4.54897521e-09 1.78741641e-09 1.73662714e-09]] stress = [-1.49948173e-10 8.87940754e-11 -2.91820648e-10 -6.32001317e-28 7.95563486e-11 1.19766738e-27] energy per atom = -44.58678471266609 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0