element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB4C4D2_oF176_43_b_4b_4b_2b Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['27.1759', '0.5943759', '0.15310624', '0.37471021', '0.44852943', '0.86279886', '0.31277539', '0.51410753', '0.026203689', '0.36926555', '0.54943366', '0.16090229', '0.4423825', '0.48337049', '0.020974118', '0.44404683', '0.40209987', '0.73568824', '0.35041268', '0.50624389', '0.024474326', '0.42367161', '0.4441945', '0.87383173', '0.3538587', '0.38665619', '0.6700327', '0.30814632', '0.3722095', '0.62088071', '0.27553954', '0.42177651', '0.77372297', '0.47732332', '0.34918462', '0.44202619'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O', 'O'] representative atom coordinates = [[0.30147057 0.12471021 0.86279886] [0.73589247 0.06277539 0.52620369] [0.70056634 0.11926555 0.66090229] [0.26662951 0.1923825 0.02097412] [0.34790013 0.19404683 0.73568824] [0.74375611 0.10041268 0.52447433] [0.3058055 0.17367161 0.87383173] [0.36334381 0.1038587 0.6700327 ] [0.3777905 0.05814632 0.62088071] [0.32822349 0.02553954 0.77372297] [0.40081538 0.22732332 0.44202619]] spacegroup = 43 cell = [[16.1527, 0, 0], [0, 27.1759, 0], [0, 0, 4.1608]] ========================================= Step Time Energy fmax BFGS: 0 18:39:45 -1008.018398 143.1199 BFGS: 1 18:39:47 -1195.442568 61.6369 BFGS: 2 18:39:48 -1261.318577 20.3035 BFGS: 3 18:39:49 -1281.863757 37.1381 BFGS: 4 18:39:50 -1277.318064 30.3581 BFGS: 5 18:39:52 -1289.499989 26.6070 BFGS: 6 18:39:59 -1313.422540 10.1811 BFGS: 7 18:40:07 -1312.995335 15.0426 BFGS: 8 18:40:15 -1304.165088 26.0955 BFGS: 9 18:40:20 -1326.532186 13.2002 BFGS: 10 18:40:23 -1331.111813 22.8977 BFGS: 11 18:40:27 -1344.427828 20.0932 BFGS: 12 18:40:31 -1358.712286 18.8689 BFGS: 13 18:40:37 -1370.044808 15.9967 BFGS: 14 18:40:42 -1405.341468 11.6589 BFGS: 15 18:40:52 -1436.471831 13.3837 BFGS: 16 18:41:00 -1456.487681 17.3723 BFGS: 17 18:41:09 -1475.626977 23.6567 BFGS: 18 18:41:15 -1495.559473 27.7033 BFGS: 19 18:41:23 -1515.350982 32.2678 BFGS: 20 18:41:31 -1534.331431 33.0194 BFGS: 21 18:41:36 -1551.448598 33.4453 BFGS: 22 18:41:43 -1569.157423 32.9335 BFGS: 23 18:41:56 -1586.862252 35.8067 BFGS: 24 18:42:03 -1604.462969 38.8368 BFGS: 25 18:42:10 -1621.466672 41.6231 BFGS: 26 18:42:15 -1637.225749 48.4448 BFGS: 27 18:42:20 -1651.405482 54.6736 BFGS: 28 18:42:25 -1664.809900 58.9735 BFGS: 29 18:42:33 -1678.575628 61.4666 BFGS: 30 18:42:40 -1692.625166 63.6248 BFGS: 31 18:42:44 -1706.626343 64.7063 BFGS: 32 18:42:47 -1720.164584 64.3425 BFGS: 33 18:42:51 -1733.322858 61.9783 BFGS: 34 18:42:55 -1746.676926 58.4922 BFGS: 35 18:43:00 -1760.265892 63.9264 BFGS: 36 18:43:04 -1773.992002 69.0218 BFGS: 37 18:43:10 -1787.868719 72.7341 BFGS: 38 18:43:14 -1801.911213 75.3450 BFGS: 39 18:43:18 -1816.269333 76.0786 BFGS: 40 18:43:21 -1830.541456 75.8701 BFGS: 41 18:43:24 -1844.771799 74.0956 BFGS: 42 18:43:28 -1858.654168 72.0124 BFGS: 43 18:43:33 -1872.065086 68.6243 BFGS: 44 18:43:35 -1884.099593 63.9716 BFGS: 45 18:43:39 -1895.886542 57.3122 BFGS: 46 18:43:40 -1907.031293 49.6307 BFGS: 47 18:43:42 -1917.777428 42.5716 BFGS: 48 18:43:43 -1927.881876 36.0393 BFGS: 49 18:43:45 -1937.486043 33.5364 BFGS: 50 18:43:46 -1946.936547 31.9084 BFGS: 51 18:43:48 -1956.179693 31.1287 BFGS: 52 18:43:50 -1965.555946 29.7487 BFGS: 53 18:43:51 -1974.909163 28.3042 BFGS: 54 18:43:53 -1984.259212 26.6958 BFGS: 55 18:43:54 -1993.641250 25.1855 BFGS: 56 18:43:57 -2003.053628 26.3359 BFGS: 57 18:44:01 -2014.471518 22.0808 BFGS: 58 18:44:04 -2025.246850 22.2768 BFGS: 59 18:44:13 -2034.905931 22.7630 BFGS: 60 18:44:18 -2041.615350 22.6419 BFGS: 61 18:44:21 -2046.804019 22.2084 BFGS: 62 18:44:23 -2051.424122 21.9013 BFGS: 63 18:44:25 -2055.632787 21.5760 BFGS: 64 18:44:32 -2059.573226 21.3155 BFGS: 65 18:44:37 -2063.335384 21.1188 BFGS: 66 18:44:42 -2066.986500 20.9799 BFGS: 67 18:44:43 -2070.570571 21.1842 BFGS: 68 18:44:48 -2074.129148 21.5331 BFGS: 69 18:44:54 -2077.688964 21.8986 BFGS: 70 18:44:57 -2081.261671 22.2741 BFGS: 71 18:45:01 -2084.749258 22.5661 BFGS: 72 18:45:05 -2087.806970 22.7406 BFGS: 73 18:45:10 -2090.592577 22.8796 BFGS: 74 18:45:11 -2093.240433 22.9997 BFGS: 75 18:45:14 -2095.773277 23.0917 BFGS: 76 18:45:18 -2098.229372 23.1541 BFGS: 77 18:45:20 -2100.633482 23.2061 BFGS: 78 18:45:22 -2103.009722 23.2439 BFGS: 79 18:45:23 -2105.365627 23.2712 BFGS: 80 18:45:25 -2107.710510 23.2918 BFGS: 81 18:45:26 -2110.036903 23.3081 BFGS: 82 18:45:30 -2112.340136 23.3201 BFGS: 83 18:45:34 -2114.613158 23.3305 BFGS: 84 18:45:37 -2116.846911 23.3318 BFGS: 85 18:45:40 -2119.048589 23.3308 BFGS: 86 18:45:43 -2121.228069 23.3290 BFGS: 87 18:45:46 -2123.402832 23.3287 BFGS: 88 18:45:49 -2125.579850 23.3304 BFGS: 89 18:45:53 -2127.768256 23.3324 BFGS: 90 18:45:55 -2129.973310 23.3387 BFGS: 91 18:45:59 -2132.192079 23.3423 BFGS: 92 18:46:03 -2134.414614 23.3481 BFGS: 93 18:46:06 -2136.641788 23.3497 BFGS: 94 18:46:08 -2138.872945 23.3540 BFGS: 95 18:46:10 -2141.110163 23.3538 BFGS: 96 18:46:12 -2143.350738 23.3569 BFGS: 97 18:46:15 -2145.596038 23.3548 BFGS: 98 18:46:18 -2147.852519 23.3562 BFGS: 99 18:46:21 -2150.111974 23.3498 BFGS: 100 18:46:24 -2152.380904 23.3489 BFGS: 101 18:46:28 -2154.666406 23.3404 BFGS: 102 18:46:32 -2156.961154 23.3363 BFGS: 103 18:46:34 -2159.270405 23.3223 BFGS: 104 18:46:38 -2161.589260 23.3147 BFGS: 105 18:46:40 -2163.927103 23.2929 BFGS: 106 18:46:42 -2166.276515 23.2824 BFGS: 107 18:46:44 -2168.651811 23.2512 BFGS: 108 18:46:46 -2171.041510 23.2396 BFGS: 109 18:46:49 -2173.465948 23.1984 BFGS: 110 18:46:51 -2175.909246 23.1869 BFGS: 111 18:46:54 -2178.396353 23.1382 BFGS: 112 18:46:57 -2180.909865 23.1250 BFGS: 113 18:47:00 -2183.474022 23.0748 BFGS: 114 18:47:02 -2186.073658 23.0583 BFGS: 115 18:47:06 -2188.727100 23.0122 BFGS: 116 18:47:08 -2191.421503 22.9948 BFGS: 117 18:47:11 -2194.168360 22.9577 BFGS: 118 18:47:15 -2196.953512 22.9477 BFGS: 119 18:47:20 -2199.780087 22.9241 BFGS: 120 18:47:23 -2202.628652 22.9362 BFGS: 121 18:47:28 -2205.497254 22.9453 BFGS: 122 18:47:31 -2208.361044 22.9857 BFGS: 123 18:47:35 -2211.208048 23.0468 BFGS: 124 18:47:37 -2214.009893 23.0884 BFGS: 125 18:47:41 -2216.763957 23.1375 BFGS: 126 18:47:46 -2219.450381 23.1880 BFGS: 127 18:47:49 -2222.070028 23.2135 BFGS: 128 18:47:51 -2224.617342 23.2333 BFGS: 129 18:47:53 -2227.096385 23.2258 BFGS: 130 18:47:55 -2229.510730 23.2180 BFGS: 131 18:47:57 -2231.867440 23.1809 BFGS: 132 18:48:00 -2234.168756 23.1557 BFGS: 133 18:48:03 -2236.424560 23.1025 BFGS: 134 18:48:08 -2238.636347 23.0692 BFGS: 135 18:48:12 -2240.814732 23.0039 BFGS: 136 18:48:17 -2242.959898 22.9673 BFGS: 137 18:48:20 -2245.083742 22.8894 BFGS: 138 18:48:22 -2247.185062 22.8517 BFGS: 139 18:48:23 -2249.276794 22.7555 BFGS: 140 18:48:26 -2251.354601 22.7142 BFGS: 141 18:48:29 -2253.434542 22.5950 BFGS: 142 18:48:32 -2255.514306 22.5426 BFGS: 143 18:48:35 -2257.614102 22.4016 BFGS: 144 18:48:37 -2259.742253 22.3290 BFGS: 145 18:48:40 -2261.905320 22.1817 BFGS: 146 18:48:41 -2264.112422 22.0850 BFGS: 147 18:48:43 -2266.364170 21.9343 BFGS: 148 18:48:44 -2268.707409 21.8273 BFGS: 149 18:48:47 -2271.055740 21.7054 BFGS: 150 18:48:48 -2273.502747 21.5313 BFGS: 151 18:48:50 -2275.826793 21.4634 BFGS: 152 18:48:54 -2278.153258 21.4002 BFGS: 153 18:48:58 -2280.491359 21.2886 BFGS: 154 18:49:01 -2282.844140 21.2834 BFGS: 155 18:49:04 -2285.254909 21.0225 BFGS: 156 18:49:07 -2287.661926 20.5088 BFGS: 157 18:49:09 -2290.164224 20.4712 BFGS: 158 18:49:12 -2292.838405 20.4249 BFGS: 159 18:49:13 -2295.731370 20.3852 BFGS: 160 18:49:15 -2298.921144 20.3306 BFGS: 161 18:49:16 -2302.503764 20.2677 BFGS: 162 18:49:17 -2306.551044 20.1837 BFGS: 163 18:49:18 -2311.132351 20.0808 BFGS: 164 18:49:19 -2316.300883 20.3954 BFGS: 165 18:49:20 -2322.021991 20.5804 BFGS: 166 18:49:23 -2327.895949 20.6074 BFGS: 167 18:49:29 -2332.293995 20.4381 BFGS: 168 18:49:34 -2338.745604 20.0996 BFGS: 169 18:49:36 -2344.856830 19.7267 BFGS: 170 18:49:40 -2349.766500 19.9349 BFGS: 171 18:49:41 -2363.740243 19.0921 BFGS: 172 18:49:43 -2381.857989 18.9654 BFGS: 173 18:49:45 -2398.247522 18.3683 BFGS: 174 18:49:48 -2405.262114 18.9578 BFGS: 175 18:49:52 -2408.926069 19.5242 BFGS: 176 18:49:54 -2411.888715 19.6036 BFGS: 177 18:49:59 -2414.633233 19.4635 BFGS: 178 18:50:02 -2417.130901 19.2021 BFGS: 179 18:50:06 -2419.616380 18.8881 BFGS: 180 18:50:08 -2421.831752 18.5484 BFGS: 181 18:50:14 -2424.122201 18.2114 BFGS: 182 18:50:16 -2426.211504 17.8632 BFGS: 183 18:50:18 -2428.282171 17.5349 BFGS: 184 18:50:20 -2430.254670 17.3242 BFGS: 185 18:50:21 -2432.180779 17.2888 BFGS: 186 18:50:25 -2434.042373 17.2931 BFGS: 187 18:50:28 -2435.862497 17.2579 BFGS: 188 18:50:31 -2437.630371 17.2771 BFGS: 189 18:50:34 -2439.364705 17.2445 BFGS: 190 18:50:37 -2441.056689 17.2629 BFGS: 191 18:50:40 -2442.721179 17.2383 BFGS: 192 18:50:42 -2444.350550 17.2589 BFGS: 193 18:50:44 -2445.957470 17.2430 BFGS: 194 18:50:46 -2447.531981 17.2709 BFGS: 195 18:50:48 -2449.091544 17.2518 BFGS: 196 18:50:51 -2450.622789 17.2888 BFGS: 197 18:50:54 -2452.141505 17.2708 BFGS: 198 18:50:54 -2453.635019 17.3145 BFGS: 199 18:50:56 -2455.118442 17.3014 BFGS: 200 18:50:59 -2456.579626 17.3461 BFGS: 201 18:51:00 -2458.031559 17.3439 BFGS: 202 18:51:03 -2459.464761 17.3849 BFGS: 203 18:51:05 -2460.888537 17.3956 BFGS: 204 18:51:07 -2462.296918 17.4334 BFGS: 205 18:51:07 -2463.695822 17.4544 BFGS: 206 18:51:10 -2465.081949 17.4917 BFGS: 207 18:51:13 -2466.458976 17.5203 BFGS: 208 18:51:17 -2467.825179 17.5589 BFGS: 209 18:51:21 -2469.182951 17.5933 BFGS: 210 18:51:24 -2470.531407 17.6343 BFGS: 211 18:51:25 -2471.872233 17.6731 BFGS: 212 18:51:29 -2473.204964 17.7170 BFGS: 213 18:51:29 -2474.530920 17.7595 BFGS: 214 18:51:32 -2475.847762 17.8069 BFGS: 215 18:51:34 -2477.160531 17.8521 BFGS: 216 18:51:37 -2478.466110 17.9026 BFGS: 217 18:51:39 -2479.767318 17.9505 BFGS: 218 18:51:41 -2481.062680 18.0037 BFGS: 219 18:51:45 -2482.354018 18.0541 BFGS: 220 18:51:48 -2483.640388 18.1097 BFGS: 221 18:51:49 -2484.923227 18.1622 BFGS: 222 18:51:51 -2486.201754 18.2203 BFGS: 223 18:51:53 -2487.477260 18.2747 BFGS: 224 18:51:55 -2488.749182 18.3350 BFGS: 225 18:51:57 -2490.018682 18.3920 BFGS: 226 18:52:00 -2491.285634 18.4547 BFGS: 227 18:52:02 -2492.552237 18.5132 BFGS: 228 18:52:07 -2493.814504 18.5770 BFGS: 229 18:52:08 -2495.075204 18.6380 BFGS: 230 18:52:09 -2496.332745 18.7025 BFGS: 231 18:52:11 -2497.588479 18.7653 BFGS: 232 18:52:14 -2498.841522 18.8311 BFGS: 233 18:52:19 -2500.093492 18.8953 BFGS: 234 18:52:21 -2501.350573 18.9736 BFGS: 235 18:52:25 -2502.604888 19.0357 BFGS: 236 18:52:28 -2503.856970 19.1074 BFGS: 237 18:52:34 -2505.107505 19.1751 BFGS: 238 18:52:35 -2506.356421 19.2459 BFGS: 239 18:52:37 -2507.607916 19.3149 BFGS: 240 18:52:39 -2508.857770 19.3853 BFGS: 241 18:52:41 -2510.107286 19.4563 BFGS: 242 18:52:43 -2511.356124 19.5286 BFGS: 243 18:52:44 -2512.604011 19.6018 BFGS: 244 18:52:47 -2513.850656 19.6758 BFGS: 245 18:52:47 -2515.095836 19.7506 BFGS: 246 18:52:49 -2516.339344 19.8261 BFGS: 247 18:52:52 -2517.581036 19.9022 BFGS: 248 18:52:54 -2518.820777 19.9790 BFGS: 249 18:52:58 -2520.058493 20.0562 BFGS: 250 18:53:00 -2521.294108 20.1339 BFGS: 251 18:53:02 -2522.527604 20.2120 BFGS: 252 18:53:04 -2523.758953 20.2906 BFGS: 253 18:53:09 -2524.988196 20.3689 BFGS: 254 18:53:12 -2526.214411 20.4460 BFGS: 255 18:53:16 -2527.439801 20.5261 BFGS: 256 18:53:18 -2528.664051 20.6075 BFGS: 257 18:53:20 -2529.887966 20.6877 BFGS: 258 18:53:22 -2531.111094 20.7694 BFGS: 259 18:53:24 -2532.334328 20.8513 BFGS: 260 18:53:26 -2533.559976 20.9308 BFGS: 261 18:53:28 -2534.783099 21.0162 BFGS: 262 18:53:29 -2536.006251 21.0993 BFGS: 263 18:53:32 -2537.227851 21.1850 BFGS: 264 18:53:34 -2538.448741 21.2698 BFGS: 265 18:53:35 -2539.668447 21.3559 BFGS: 266 18:53:36 -2540.887195 21.4418 BFGS: 267 18:53:40 -2542.104847 21.5285 BFGS: 268 18:53:42 -2543.321473 21.6152 BFGS: 269 18:53:44 -2544.537050 21.7024 BFGS: 270 18:53:47 -2545.751796 21.7900 BFGS: 271 18:53:48 -2546.953644 21.8713 BFGS: 272 18:53:52 -2548.157178 21.9539 BFGS: 273 18:53:55 -2549.357277 22.0347 BFGS: 274 18:53:57 -2550.556663 22.1160 BFGS: 275 18:54:05 -2551.756221 22.1982 BFGS: 276 18:54:09 -2552.956057 22.2818 BFGS: 277 18:54:12 -2554.156309 22.3664 BFGS: 278 18:54:15 -2555.356967 22.4521 BFGS: 279 18:54:19 -2556.558161 22.5386 BFGS: 280 18:54:23 -2557.760577 22.6261 BFGS: 281 18:54:28 -2558.965372 22.7168 BFGS: 282 18:54:34 -2560.171353 22.8044 BFGS: 283 18:54:35 -2561.377009 22.8954 BFGS: 284 18:54:37 -2562.583161 22.9859 BFGS: 285 18:54:39 -2563.789283 23.0778 BFGS: 286 18:54:41 -2564.995593 23.1700 BFGS: 287 18:54:45 -2566.201803 23.2632 BFGS: 288 18:54:49 -2567.407939 23.3567 BFGS: 289 18:54:51 -2568.613774 23.4511 BFGS: 290 18:54:54 -2569.819241 23.5458 BFGS: 291 18:54:57 -2571.024564 23.6410 BFGS: 292 18:55:00 -2572.229323 23.7434 BFGS: 293 18:55:02 -2573.432693 23.8370 BFGS: 294 18:55:07 -2574.635324 23.9354 BFGS: 295 18:55:09 -2575.836502 24.0313 BFGS: 296 18:55:11 -2577.036028 24.1290 BFGS: 297 18:55:12 -2578.233696 24.2255 BFGS: 298 18:55:13 -2579.429272 24.3227 BFGS: 299 18:55:15 -2580.624509 24.4240 BFGS: 300 18:55:16 -2581.815970 24.5203 BFGS: 301 18:55:19 -2583.004501 24.6168 BFGS: 302 18:55:21 -2584.189298 24.7127 BFGS: 303 18:55:23 -2585.370353 24.8075 BFGS: 304 18:55:25 -2586.545622 24.9026 BFGS: 305 18:55:26 -2587.718264 24.9942 BFGS: 306 18:55:28 -2588.883215 25.0884 BFGS: 307 18:55:29 -2590.045621 25.1847 BFGS: 308 18:55:31 -2591.202062 25.2696 BFGS: 309 18:55:33 -2592.354743 25.3575 BFGS: 310 18:55:34 -2593.500782 25.4406 BFGS: 311 18:55:38 -2594.641201 25.5226 BFGS: 312 18:55:40 -2595.775259 25.6013 BFGS: 313 18:55:43 -2596.903763 25.6777 BFGS: 314 18:55:45 -2598.024336 25.7495 BFGS: 315 18:55:46 -2599.141207 25.8266 BFGS: 316 18:55:48 -2600.250476 25.8904 BFGS: 317 18:55:49 -2601.355848 25.9528 BFGS: 318 18:55:52 -2602.455562 26.0134 BFGS: 319 18:55:54 -2603.551570 26.0681 BFGS: 320 18:55:56 -2604.643383 26.1219 BFGS: 321 18:55:58 -2605.732687 26.1692 BFGS: 322 18:56:00 -2606.819360 26.2156 BFGS: 323 18:56:02 -2607.905136 26.2554 BFGS: 324 18:56:04 -2608.990031 26.2945 BFGS: 325 18:56:06 -2610.075942 26.3269 BFGS: 326 18:56:08 -2611.163040 26.3618 BFGS: 327 18:56:09 -2612.251971 26.3889 BFGS: 328 18:56:11 -2613.346269 26.4118 BFGS: 329 18:56:12 -2614.445223 26.4337 BFGS: 330 18:56:15 -2615.545855 26.4502 BFGS: 331 18:56:18 -2616.620867 26.4645 BFGS: 332 18:56:19 -2617.671726 26.4770 BFGS: 333 18:56:20 -2618.699913 26.4848 BFGS: 334 18:56:21 -2619.704763 26.4932 BFGS: 335 18:56:24 -2620.684544 26.5009 BFGS: 336 18:56:26 -2621.640763 26.5084 BFGS: 337 18:56:27 -2622.577307 26.5086 BFGS: 338 18:56:29 -2623.494803 26.5114 BFGS: 339 18:56:31 -2624.394602 26.5106 BFGS: 340 18:56:32 -2625.277279 26.5168 BFGS: 341 18:56:33 -2626.135361 26.5139 BFGS: 342 18:56:35 -2626.980952 26.5118 BFGS: 343 18:56:36 -2627.811417 26.5114 BFGS: 344 18:56:37 -2628.630596 26.5087 BFGS: 345 18:56:39 -2629.434386 26.5088 BFGS: 346 18:56:40 -2630.196851 26.5062 BFGS: 347 18:56:44 -2630.969675 26.5176 BFGS: 348 18:56:48 -2631.742814 26.5103 BFGS: 349 18:56:51 -2632.552556 26.5127 BFGS: 350 18:56:53 -2633.472183 26.5098 BFGS: 351 18:56:56 -2634.602991 26.5026 BFGS: 352 18:57:01 -2635.850348 26.4887 BFGS: 353 18:57:02 -2636.991039 26.4651 BFGS: 354 18:57:06 -2638.083095 26.4341 BFGS: 355 18:57:09 -2639.149058 26.4062 BFGS: 356 18:57:11 -2640.197671 26.3784 BFGS: 357 18:57:13 -2641.220000 26.3562 BFGS: 358 18:57:15 -2642.234787 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45.9522 BFGS: 4099 21:06:51 -8166.055736 46.0087 BFGS: 4100 21:06:52 -8168.846437 46.0404 BFGS: 4101 21:06:54 -8171.632148 46.1020 BFGS: 4102 21:06:54 -8174.401500 46.1384 BFGS: 4103 21:06:56 -8177.150911 46.1922 BFGS: 4104 21:06:58 -8179.883577 46.2214 BFGS: 4105 21:07:00 -8182.612316 46.2725 BFGS: 4106 21:07:01 -8185.315434 46.2943 BFGS: 4107 21:07:02 -8188.021645 46.3371 BFGS: 4108 21:07:04 -8190.701875 46.3444 BFGS: 4109 21:07:06 -8193.371735 46.3690 BFGS: 4110 21:07:07 -8196.027618 46.3544 BFGS: 4111 21:07:09 -8198.678101 46.3691 BFGS: 4112 21:07:12 -8201.303968 46.3336 BFGS: 4113 21:07:14 -8203.923863 46.3213 BFGS: 4114 21:07:15 -8206.509073 46.2481 BFGS: 4115 21:07:17 -8209.106565 46.2196 BFGS: 4116 21:07:18 -8211.657460 46.1050 BFGS: 4117 21:07:19 -8214.228732 46.0520 BFGS: 4118 21:07:20 -8216.744190 45.8849 BFGS: 4119 21:07:22 -8219.286979 45.8160 BFGS: 4120 21:07:24 -8221.756145 45.5862 BFGS: 4121 21:07:26 -8224.265402 45.4871 BFGS: 4122 21:07:28 -8226.687441 45.1964 BFGS: 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28.6521 BFGS: 4172 21:08:37 -8338.498500 29.1822 BFGS: 4173 21:08:37 -8343.309526 29.7392 BFGS: 4174 21:08:38 -8347.125122 30.0118 BFGS: 4175 21:08:39 -8350.723570 30.2638 BFGS: 4176 21:08:40 -8353.994941 30.3797 BFGS: 4177 21:08:41 -8357.199706 30.4882 BFGS: 4178 21:08:42 -8360.283748 30.5211 BFGS: 4179 21:08:43 -8363.341650 30.5565 BFGS: 4180 21:08:45 -8366.357951 30.5440 BFGS: 4181 21:08:46 -8369.356289 30.5424 BFGS: 4182 21:08:47 -8372.344772 30.5027 BFGS: 4183 21:08:48 -8375.322397 30.4758 BFGS: 4184 21:08:50 -8378.293033 30.4248 BFGS: 4185 21:08:51 -8381.249995 30.3841 BFGS: 4186 21:08:52 -8384.188891 30.3298 BFGS: 4187 21:08:53 -8387.101458 30.2895 BFGS: 4188 21:08:54 -8389.993624 30.2336 BFGS: 4189 21:08:56 -8392.854559 30.1906 BFGS: 4190 21:08:57 -8395.664571 30.1494 BFGS: 4191 21:08:58 -8398.438639 30.1069 BFGS: 4192 21:09:00 -8401.166248 30.0676 BFGS: 4193 21:09:00 -8403.852441 30.0338 BFGS: 4194 21:09:02 -8406.483771 29.9980 BFGS: 4195 21:09:03 -8409.069831 29.9736 BFGS: 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-8561.675862 26.9474 BFGS: 4294 21:11:05 -8562.666157 26.9933 BFGS: 4295 21:11:06 -8563.666299 27.0529 BFGS: 4296 21:11:07 -8564.676829 27.1214 BFGS: 4297 21:11:08 -8565.702910 27.2029 BFGS: 4298 21:11:09 -8566.745206 27.2944 BFGS: 4299 21:11:10 -8567.806497 27.4008 BFGS: 4300 21:11:11 -8568.892062 27.5194 BFGS: 4301 21:11:12 -8569.998221 27.6530 BFGS: 4302 21:11:12 -8571.136710 27.8044 BFGS: 4303 21:11:13 -8572.298435 27.9690 BFGS: 4304 21:11:14 -8573.500694 28.1492 BFGS: 4305 21:11:15 -8574.735734 28.3444 BFGS: 4306 21:11:15 -8576.009988 28.5553 BFGS: 4307 21:11:16 -8577.285186 28.7763 BFGS: 4308 21:11:17 -8578.550711 29.0022 BFGS: 4309 21:11:18 -8579.832015 29.2319 BFGS: 4310 21:11:18 -8581.118432 29.4673 BFGS: 4311 21:11:19 -8582.430266 29.7070 BFGS: 4312 21:11:21 -8583.757827 29.9526 BFGS: 4313 21:11:22 -8585.122838 30.1974 BFGS: 4314 21:11:23 -8586.512928 30.4479 BFGS: 4315 21:11:25 -8587.944865 30.6965 BFGS: 4316 21:11:26 -8589.412434 30.9506 BFGS: 4317 21:11:27 -8590.939020 31.2017 BFGS: 4318 21:11:28 -8592.500772 31.4559 BFGS: 4319 21:11:29 -8594.138576 31.7066 BFGS: 4320 21:11:30 -8595.819141 31.9673 BFGS: 4321 21:11:31 -8597.579682 32.2160 BFGS: 4322 21:11:32 -8599.390247 32.4694 BFGS: 4323 21:11:33 -8601.297504 32.7117 BFGS: 4324 21:11:34 -8603.247108 32.9559 BFGS: 4325 21:11:35 -8605.313824 33.1828 BFGS: 4326 21:11:36 -8607.429687 33.4218 BFGS: 4327 21:11:36 -8609.671630 33.6401 BFGS: 4328 21:11:37 -8611.970730 33.8573 BFGS: 4329 21:11:38 -8614.400210 34.0576 BFGS: 4330 21:11:39 -8616.882678 34.2410 BFGS: 4331 21:11:40 -8619.505599 34.3994 BFGS: 4332 21:11:41 -8622.192455 34.5467 BFGS: 4333 21:11:42 -8624.914808 34.6516 BFGS: 4334 21:11:44 -8627.531676 34.7265 BFGS: 4335 21:11:45 -8630.099273 34.7608 BFGS: 4336 21:11:46 -8632.570473 34.7553 BFGS: 4337 21:11:47 -8634.979368 34.7226 BFGS: 4338 21:11:48 -8637.297742 34.6485 BFGS: 4339 21:11:50 -8639.558455 34.5445 BFGS: 4340 21:11:51 -8641.734151 34.3941 BFGS: 4341 21:11:52 -8643.848594 34.2146 BFGS: 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-8684.750900 23.8452 BFGS: 4367 21:12:20 -8686.446595 23.3749 BFGS: 4368 21:12:21 -8688.135602 23.0156 BFGS: 4369 21:12:23 -8689.893473 22.9387 BFGS: 4370 21:12:24 -8691.625230 22.8845 BFGS: 4371 21:12:26 -8693.384263 22.7855 BFGS: 4372 21:12:27 -8695.054471 22.7091 BFGS: 4373 21:12:28 -8696.667830 22.5979 BFGS: 4374 21:12:30 -8698.214904 22.5144 BFGS: 4375 21:12:32 -8699.718264 22.3770 BFGS: 4376 21:12:33 -8701.170060 22.2616 BFGS: 4377 21:12:35 -8702.580165 22.1124 BFGS: 4378 21:12:37 -8703.959559 21.9782 BFGS: 4379 21:12:39 -8705.305082 21.8179 BFGS: 4380 21:12:39 -8706.630321 21.6625 BFGS: 4381 21:12:41 -8707.925821 21.4896 BFGS: 4382 21:12:43 -8709.209089 21.3184 BFGS: 4383 21:12:44 -8710.468824 21.1304 BFGS: 4384 21:12:45 -8711.723070 20.9440 BFGS: 4385 21:12:47 -8712.961042 20.7391 BFGS: 4386 21:12:49 -8714.198857 20.5325 BFGS: 4387 21:12:50 -8715.426146 20.3134 BFGS: 4388 21:12:51 -8716.661098 20.0867 BFGS: 4389 21:12:52 -8717.890577 19.8496 BFGS: 4390 21:12:54 -8719.136700 19.5998 BFGS: 4391 21:12:55 -8720.384242 19.3371 BFGS: 4392 21:12:56 -8721.657393 19.0623 BFGS: 4393 21:12:57 -8722.945406 18.7683 BFGS: 4394 21:13:00 -8724.276272 18.4562 BFGS: 4395 21:13:01 -8725.632133 18.1177 BFGS: 4396 21:13:03 -8727.064686 17.7502 BFGS: 4397 21:13:04 -8728.390898 17.3824 BFGS: 4398 21:13:05 -8729.552252 17.0613 BFGS: 4399 21:13:06 -8730.582493 16.7652 BFGS: 4400 21:13:07 -8731.545044 16.4986 BFGS: 4401 21:13:08 -8732.444433 16.2523 BFGS: 4402 21:13:09 -8733.321340 16.0260 BFGS: 4403 21:13:10 -8734.166772 15.8108 BFGS: 4404 21:13:12 -8735.008683 15.6143 BFGS: 4405 21:13:13 -8735.837879 15.4265 BFGS: 4406 21:13:14 -8736.669650 15.2521 BFGS: 4407 21:13:16 -8737.488680 15.0879 BFGS: 4408 21:13:18 -8738.316604 14.9307 BFGS: 4409 21:13:19 -8739.128568 14.8026 BFGS: 4410 21:13:21 -8739.946629 15.0190 BFGS: 4411 21:13:22 -8740.675803 15.1678 BFGS: 4412 21:13:23 -8741.317680 15.2580 BFGS: 4413 21:13:24 -8741.902631 15.2951 BFGS: 4414 21:13:26 -8742.432231 15.2917 BFGS: 4415 21:13:27 -8742.921835 15.2480 BFGS: 4416 21:13:28 -8743.374302 15.1707 BFGS: 4417 21:13:30 -8743.797057 15.0612 BFGS: 4418 21:13:31 -8744.192962 14.9220 BFGS: 4419 21:13:32 -8744.567019 15.0557 BFGS: 4420 21:13:33 -8744.919595 15.2060 BFGS: 4421 21:13:34 -8745.255806 15.3299 BFGS: 4422 21:13:35 -8745.575447 15.4448 BFGS: 4423 21:13:36 -8745.883532 15.5300 BFGS: 4424 21:13:37 -8746.180104 15.6069 BFGS: 4425 21:13:38 -8746.470900 15.6449 BFGS: 4426 21:13:39 -8746.757056 15.6639 BFGS: 4427 21:13:40 -8747.047247 15.6467 BFGS: 4428 21:13:41 -8747.344218 15.8239 BFGS: 4429 21:13:42 -8747.663351 16.0287 BFGS: 4430 21:13:43 -8748.017958 16.2703 BFGS: 4431 21:13:44 -8748.452699 16.5825 BFGS: 4432 21:13:45 -8748.986076 17.0122 BFGS: 4433 21:13:46 -8749.426359 17.1753 BFGS: 4434 21:13:47 -8749.818767 17.1758 BFGS: 4435 21:13:48 -8750.115218 17.0934 BFGS: 4436 21:13:48 -8750.409200 16.9747 BFGS: 4437 21:13:49 -8750.711083 16.8212 BFGS: 4438 21:13:50 -8751.076853 16.6223 BFGS: 4439 21:13:51 -8751.593061 16.3218 BFGS: 4440 21:13:52 -8752.248676 15.9993 BFGS: 4441 21:13:54 -8752.891602 16.1235 BFGS: 4442 21:13:55 -8753.433307 16.7229 BFGS: 4443 21:13:56 -8753.902529 17.1091 BFGS: 4444 21:13:56 -8754.339390 17.3809 BFGS: 4445 21:13:58 -8754.760260 17.6025 BFGS: 4446 21:13:59 -8755.170294 17.7811 BFGS: 4447 21:14:00 -8755.573773 17.9367 BFGS: 4448 21:14:01 -8755.971330 18.0640 BFGS: 4449 21:14:02 -8756.363998 18.1818 BFGS: 4450 21:14:03 -8756.753257 18.2760 BFGS: 4451 21:14:04 -8757.142437 18.3537 BFGS: 4452 21:14:05 -8757.530964 18.4036 BFGS: 4453 21:14:06 -8757.928104 18.4293 BFGS: 4454 21:14:07 -8758.339787 18.4013 BFGS: 4455 21:14:09 -8758.788241 18.3102 BFGS: 4456 21:14:10 -8759.318644 18.0527 BFGS: 4457 21:14:11 -8759.915456 17.5646 BFGS: 4458 21:14:12 -8760.645193 18.0279 BFGS: 4459 21:14:14 -8761.258718 18.3427 BFGS: 4460 21:14:15 -8761.788552 18.5105 BFGS: 4461 21:14:16 -8762.298268 18.6172 BFGS: 4462 21:14:18 -8762.815544 18.6830 BFGS: 4463 21:14:20 -8763.339058 18.7245 BFGS: 4464 21:14:21 -8763.883418 18.7369 BFGS: 4465 21:14:21 -8764.443403 18.7367 BFGS: 4466 21:14:22 -8765.034250 18.7099 BFGS: 4467 21:14:23 -8765.655443 18.6651 BFGS: 4468 21:14:24 -8766.322297 18.5886 BFGS: 4469 21:14:26 -8767.044796 18.4860 BFGS: 4470 21:14:27 -8767.851418 18.3359 BFGS: 4471 21:14:28 -8768.765083 18.1404 BFGS: 4472 21:14:29 -8769.868401 17.8457 BFGS: 4473 21:14:30 -8771.285277 17.3943 BFGS: 4474 21:14:31 -8773.220592 16.4971 BFGS: 4475 21:14:32 -8774.723694 15.6511 BFGS: 4476 21:14:33 -8775.686656 15.1241 BFGS: 4477 21:14:34 -8776.435076 14.7769 BFGS: 4478 21:14:34 -8777.098746 14.4819 BFGS: 4479 21:14:36 -8777.713076 14.2240 BFGS: 4480 21:14:37 -8778.286882 13.9764 BFGS: 4481 21:14:38 -8778.823770 13.7402 BFGS: 4482 21:14:40 -8779.325137 13.5042 BFGS: 4483 21:14:41 -8779.793260 13.2677 BFGS: 4484 21:14:42 -8780.226874 13.0277 BFGS: 4485 21:14:43 -8780.624343 12.7859 BFGS: 4486 21:14:45 -8780.985182 12.5417 BFGS: 4487 21:14:46 -8781.308663 12.2962 BFGS: 4488 21:14:46 -8781.599914 12.0531 BFGS: 4489 21:14:47 -8781.870097 11.8146 BFGS: 4490 21:14:49 -8782.141573 11.6355 BFGS: 4491 21:14:50 -8782.456975 11.6102 BFGS: 4492 21:14:50 -8783.142094 11.8150 BFGS: 4493 21:14:51 -8783.523998 11.9690 BFGS: 4494 21:14:52 -8783.869121 12.0862 BFGS: 4495 21:14:52 -8784.203171 12.1743 BFGS: 4496 21:14:53 -8784.530887 12.2314 BFGS: 4497 21:14:55 -8784.847471 12.2456 BFGS: 4498 21:14:56 -8785.105718 12.1824 BFGS: 4499 21:14:57 -8785.385801 12.0323 BFGS: 4500 21:14:58 -8785.701361 11.7915 BFGS: 4501 21:14:59 -8785.942707 11.5555 BFGS: 4502 21:15:00 -8786.126219 11.3284 BFGS: 4503 21:15:01 -8786.267499 11.1111 BFGS: 4504 21:15:02 -8786.371479 10.9254 BFGS: 4505 21:15:03 -8786.445949 10.9157 BFGS: 4506 21:15:04 -8786.636797 11.1139 BFGS: 4507 21:15:04 -8786.840654 11.5575 BFGS: 4508 21:15:06 -8787.017145 12.0023 BFGS: 4509 21:15:07 -8787.209204 12.5083 BFGS: 4510 21:15:08 -8787.405422 13.0538 BFGS: 4511 21:15:09 -8787.551698 13.2765 BFGS: 4512 21:15:10 -8787.725275 13.3238 BFGS: 4513 21:15:11 -8787.844817 13.2465 BFGS: 4514 21:15:12 -8787.958424 13.0989 BFGS: 4515 21:15:13 -8788.091793 12.9584 BFGS: 4516 21:15:14 -8788.329512 12.8247 BFGS: 4517 21:15:15 -8788.863389 12.7644 BFGS: 4518 21:15:16 -8789.813023 12.8450 BFGS: 4519 21:15:18 -8791.051111 13.1024 BFGS: 4520 21:15:18 -8792.478507 13.3888 BFGS: 4521 21:15:19 -8794.186037 13.7254 BFGS: 4522 21:15:20 -8796.276983 14.0944 BFGS: 4523 21:15:21 -8798.842525 14.5173 BFGS: 4524 21:15:22 -8801.994561 14.9927 BFGS: 4525 21:15:23 -8805.153785 15.4312 BFGS: 4526 21:15:25 -8808.211244 15.8012 BFGS: 4527 21:15:26 -8811.304649 16.1036 BFGS: 4528 21:15:27 -8814.452682 16.3247 BFGS: 4529 21:15:28 -8817.821031 16.4377 BFGS: 4530 21:15:30 -8821.541421 16.4020 BFGS: 4531 21:15:31 -8825.886679 16.1286 BFGS: 4532 21:15:33 -8831.361002 15.4164 BFGS: 4533 21:15:34 -8838.795343 14.3487 BFGS: 4534 21:15:35 -8845.701461 13.0631 BFGS: 4535 21:15:36 -8851.581390 12.4827 BFGS: 4536 21:15:38 -8853.884957 11.9736 BFGS: 4537 21:15:38 -8855.621859 11.4248 BFGS: 4538 21:15:40 -8856.855121 11.0625 BFGS: 4539 21:15:41 -8857.968505 11.0018 BFGS: 4540 21:15:43 -8858.880840 10.7786 BFGS: 4541 21:15:44 -8859.727153 11.4820 BFGS: 4542 21:15:45 -8860.462076 12.1739 BFGS: 4543 21:15:46 -8861.145520 12.9854 BFGS: 4544 21:15:47 -8861.752830 13.7396 BFGS: 4545 21:15:49 -8862.309252 14.5724 BFGS: 4546 21:15:50 -8862.804068 15.3791 BFGS: 4547 21:15:51 -8863.250721 16.2455 BFGS: 4548 21:15:52 -8863.643305 17.1049 BFGS: 4549 21:15:53 -8863.988182 18.0182 BFGS: 4550 21:15:54 -8864.282172 18.9174 BFGS: 4551 21:15:55 -8864.533089 19.8706 BFGS: 4552 21:15:56 -8864.742848 20.8282 BFGS: 4553 21:15:57 -8864.922418 21.8335 BFGS: 4554 21:15:59 -8865.090449 22.8597 BFGS: 4555 21:15:59 -8865.289760 23.9836 BFGS: 4556 21:16:00 -8865.607233 25.1553 BFGS: 4557 21:16:01 -8866.241806 26.6064 BFGS: 4558 21:16:02 -8867.209641 27.5509 BFGS: 4559 21:16:03 -8868.740875 28.2276 BFGS: 4560 21:16:04 -8870.650925 28.1192 BFGS: 4561 21:16:05 -8873.539995 27.4613 BFGS: 4562 21:16:06 -8876.479498 25.9930 BFGS: 4563 21:16:06 -8879.343150 24.2501 BFGS: 4564 21:16:07 -8882.100133 22.0725 BFGS: 4565 21:16:08 -8885.041311 19.5038 BFGS: 4566 21:16:09 -8888.552423 16.3892 BFGS: 4567 21:16:10 -8892.715883 12.7234 BFGS: 4568 21:16:11 -8896.862891 9.2485 BFGS: 4569 21:16:12 -8899.853788 7.7974 BFGS: 4570 21:16:13 -8901.669052 7.2999 BFGS: 4571 21:16:14 -8902.882671 6.9303 BFGS: 4572 21:16:15 -8903.883997 6.6620 BFGS: 4573 21:16:16 -8904.694445 6.4281 BFGS: 4574 21:16:17 -8905.395060 6.2294 BFGS: 4575 21:16:18 -8905.984319 6.0460 BFGS: 4576 21:16:18 -8906.492709 5.8807 BFGS: 4577 21:16:19 -8906.918038 5.7222 BFGS: 4578 21:16:20 -8907.272768 5.5766 BFGS: 4579 21:16:21 -8907.554752 5.6490 BFGS: 4580 21:16:22 -8907.773790 5.7783 BFGS: 4581 21:16:23 -8907.929397 5.9134 BFGS: 4582 21:16:25 -8908.025970 6.0422 BFGS: 4583 21:16:25 -8908.069699 6.1737 BFGS: 4584 21:16:26 -8908.079684 6.1911 BFGS: 4585 21:16:27 -8908.107760 6.2356 BFGS: 4586 21:16:28 -8908.136189 6.2409 BFGS: 4587 21:16:29 -8908.195942 6.5955 BFGS: 4588 21:16:30 -8908.271350 6.8865 BFGS: 4589 21:16:31 -8908.397641 7.1595 BFGS: 4590 21:16:32 -8908.631243 7.2648 BFGS: 4591 21:16:32 -8909.028690 7.3449 BFGS: 4592 21:16:33 -8909.492211 7.2889 BFGS: 4593 21:16:34 -8910.077710 7.2250 BFGS: 4594 21:16:35 -8910.700682 7.1212 BFGS: 4595 21:16:36 -8911.388726 6.9894 BFGS: 4596 21:16:37 -8912.087781 6.8284 BFGS: 4597 21:16:38 -8912.807659 6.6385 BFGS: 4598 21:16:38 -8913.537543 6.4125 BFGS: 4599 21:16:39 -8914.261910 6.1459 BFGS: 4600 21:16:40 -8914.966357 5.8425 BFGS: 4601 21:16:41 -8915.630134 5.4982 BFGS: 4602 21:16:42 -8916.200420 5.1393 BFGS: 4603 21:16:43 -8916.629175 4.9870 BFGS: 4604 21:16:44 -8916.929122 4.8589 BFGS: 4605 21:16:45 -8917.118511 4.7218 BFGS: 4606 21:16:46 -8917.207820 4.6015 BFGS: 4607 21:16:47 -8917.232517 4.5083 BFGS: 4608 21:16:48 -8917.256059 4.4743 BFGS: 4609 21:16:48 -8917.269722 4.3489 BFGS: 4610 21:16:49 -8917.278270 4.3674 BFGS: 4611 21:16:50 -8917.288693 4.3606 BFGS: 4612 21:16:51 -8917.309180 4.3476 BFGS: 4613 21:16:52 -8917.355532 4.2536 BFGS: 4614 21:16:53 -8917.455045 4.1016 BFGS: 4615 21:16:54 -8917.629136 3.8747 BFGS: 4616 21:16:55 -8917.943294 4.0831 BFGS: 4617 21:16:56 -8918.490217 4.5996 BFGS: 4618 21:16:57 -8919.441566 5.3305 BFGS: 4619 21:16:58 -8920.186240 4.8484 BFGS: 4620 21:16:59 -8920.547140 4.2053 BFGS: 4621 21:16:59 -8920.803405 3.4452 BFGS: 4622 21:17:00 -8920.952599 2.6232 BFGS: 4623 21:17:01 -8920.990275 2.0794 BFGS: 4624 21:17:02 -8920.993870 2.0119 BFGS: 4625 21:17:03 -8920.996403 2.0005 BFGS: 4626 21:17:04 -8920.996820 1.9912 BFGS: 4627 21:17:05 -8920.997240 1.9871 BFGS: 4628 21:17:06 -8920.997540 1.9757 BFGS: 4629 21:17:07 -8920.997956 1.9633 BFGS: 4630 21:17:08 -8920.998661 1.9533 BFGS: 4631 21:17:09 -8920.999918 1.9559 BFGS: 4632 21:17:10 -8921.002096 1.9812 BFGS: 4633 21:17:10 -8921.005893 2.0374 BFGS: 4634 21:17:11 -8921.012811 2.1256 BFGS: 4635 21:17:12 -8921.026153 2.2385 BFGS: 4636 21:17:14 -8921.052153 2.3431 BFGS: 4637 21:17:15 -8921.098613 2.3495 BFGS: 4638 21:17:16 -8921.163689 2.1150 BFGS: 4639 21:17:17 -8921.221235 1.8821 BFGS: 4640 21:17:18 -8921.247531 1.6566 BFGS: 4641 21:17:20 -8921.254165 1.5388 BFGS: 4642 21:17:21 -8921.255585 1.5078 BFGS: 4643 21:17:22 -8921.255975 1.5066 BFGS: 4644 21:17:23 -8921.256080 1.5117 BFGS: 4645 21:17:24 -8921.256121 1.5147 BFGS: 4646 21:17:25 -8921.256147 1.5170 BFGS: 4647 21:17:27 -8921.256161 1.5177 BFGS: 4648 21:17:28 -8921.256171 1.5181 BFGS: 4649 21:17:29 -8921.256176 1.5183 BFGS: 4650 21:17:31 -8921.256179 1.5187 BFGS: 4651 21:17:33 -8921.256180 1.5192 BFGS: 4652 21:17:35 -8921.256181 1.5201 BFGS: 4653 21:17:36 -8921.256181 1.5205 BFGS: 4654 21:17:37 -8921.256182 1.5210 BFGS: 4655 21:17:40 -8921.256182 1.5211 BFGS: 4656 21:17:41 -8921.256182 1.5212 BFGS: 4657 21:17:42 -8921.256182 1.5212 BFGS: 4658 21:17:43 -8921.256182 1.5212 BFGS: 4659 21:17:44 -8921.256182 1.5211 BFGS: 4660 21:17:45 -8921.256182 1.5211 BFGS: 4661 21:17:46 -8921.256182 1.5211 BFGS: 4662 21:17:48 -8921.256183 1.5210 BFGS: 4663 21:17:49 -8921.256185 1.5210 BFGS: 4664 21:17:49 -8921.256190 1.5211 BFGS: 4665 21:17:51 -8921.256203 1.5212 BFGS: 4666 21:17:51 -8921.256237 1.5216 BFGS: 4667 21:17:52 -8921.256327 1.5222 BFGS: 4668 21:17:53 -8921.256560 1.5236 BFGS: 4669 21:17:54 -8921.257169 1.5260 BFGS: 4670 21:17:55 -8921.258758 1.5304 BFGS: 4671 21:17:56 -8921.262894 1.5383 BFGS: 4672 21:17:57 -8921.273597 1.5523 BFGS: 4673 21:17:58 -8921.300798 1.5796 BFGS: 4674 21:17:59 -8921.364975 1.6091 BFGS: 4675 21:18:00 -8921.506114 1.5958 BFGS: 4676 21:18:01 -8921.685391 1.4361 BFGS: 4677 21:18:02 -8921.864487 1.0905 BFGS: 4678 21:18:03 -8922.004703 0.5548 BFGS: 4679 21:18:04 -8922.031450 0.2228 BFGS: 4680 21:18:05 -8922.033718 0.2031 BFGS: 4681 21:18:06 -8922.033890 0.2048 BFGS: 4682 21:18:06 -8922.033902 0.2067 BFGS: 4683 21:18:08 -8922.033911 0.2104 BFGS: 4684 21:18:09 -8922.033914 0.2119 BFGS: 4685 21:18:09 -8922.033915 0.2134 BFGS: 4686 21:18:10 -8922.033915 0.2136 BFGS: 4687 21:18:11 -8922.033916 0.2142 BFGS: 4688 21:18:12 -8922.033918 0.2146 BFGS: 4689 21:18:14 -8922.033923 0.2155 BFGS: 4690 21:18:15 -8922.033935 0.2167 BFGS: 4691 21:18:16 -8922.033967 0.2187 BFGS: 4692 21:18:17 -8922.034049 0.2215 BFGS: 4693 21:18:18 -8922.034263 0.2252 BFGS: 4694 21:18:19 -8922.034805 0.2286 BFGS: 4695 21:18:20 -8922.036122 0.2275 BFGS: 4696 21:18:21 -8922.038974 0.2375 BFGS: 4697 21:18:23 -8922.043735 0.2207 BFGS: 4698 21:18:24 -8922.048463 0.1406 BFGS: 4699 21:18:25 -8922.050502 0.0478 BFGS: 4700 21:18:26 -8922.050802 0.0055 BFGS: 4701 21:18:27 -8922.050815 0.0008 BFGS: 4702 21:18:28 -8922.050815 0.0002 BFGS: 4703 21:18:28 -8922.050815 0.0001 BFGS: 4704 21:18:30 -8922.050815 0.0000 BFGS: 4705 21:18:31 -8922.050815 0.0000 BFGS: 4706 21:18:32 -8922.050815 0.0000 BFGS: 4707 21:18:34 -8922.050815 0.0000 BFGS: 4708 21:18:35 -8922.050815 0.0000 BFGS: 4709 21:18:36 -8922.050815 0.0000 BFGS: 4710 21:18:36 -8922.050815 0.0000 BFGS: 4711 21:18:37 -8922.050815 0.0000 BFGS: 4712 21:18:38 -8922.050815 0.0000 BFGS: 4713 21:18:39 -8922.050815 0.0000 Minimization converged after 4713 steps. Maximum force component: 1.2851988752835498e-08 eV/Angstrom Maximum stress component: 1.0552217802683768e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', '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', '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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.95714119 0.24473612 0.60079019] [0.04285881 0.75526388 0.60079019] [0.20714119 0.00526388 0.85079019] [0.29285881 0.49473612 0.85079019] [0.95714119 0.74473612 0.10079019] [0.04285881 0.25526388 0.10079019] [0.20714119 0.50526388 0.35079019] [0.29285881 0.99473612 0.35079019] [0.45714119 0.24473612 0.10079019] [0.54285881 0.75526388 0.10079019] [0.70714119 0.00526388 0.35079019] [0.79285881 0.49473612 0.35079019] [0.45714119 0.74473612 0.60079019] [0.54285881 0.25526388 0.60079019] [0.70714119 0.50526388 0.85079019] [0.79285881 0.99473612 0.85079019] [0.50803809 0.17186534 0.87476311] [0.49196191 0.82813466 0.87476311] [0.75803809 0.07813466 0.12476311] [0.74196191 0.42186534 0.12476311] [0.50803809 0.67186534 0.37476311] [0.49196191 0.32813466 0.37476311] [0.75803809 0.57813466 0.62476311] [0.74196191 0.92186534 0.62476311] [0.00803809 0.17186534 0.37476311] [0.99196191 0.82813466 0.37476311] [0.25803809 0.07813466 0.62476311] [0.24196191 0.42186534 0.62476311] [0.00803809 0.67186534 0.87476311] [0.99196191 0.32813466 0.87476311] [0.25803809 0.57813466 0.12476311] [0.24196191 0.92186534 0.12476311] [0.57197477 0.17341318 0.82467029] [0.42802523 0.82658682 0.82467029] [0.82197477 0.07658682 0.07467029] [0.67802523 0.42341318 0.07467029] [0.57197477 0.67341318 0.32467029] [0.42802523 0.32658682 0.32467029] [0.82197477 0.57658682 0.57467029] [0.67802523 0.92341318 0.57467029] [0.07197477 0.17341318 0.32467029] [0.92802523 0.82658682 0.32467029] [0.32197477 0.07658682 0.57467029] [0.17802523 0.42341318 0.57467029] [0.07197477 0.67341318 0.82467029] [0.92802523 0.32658682 0.82467029] [0.32197477 0.57658682 0.07467029] [0.17802523 0.92341318 0.07467029] [0.11031825 0.16485728 0.10151275] [0.88968175 0.83514272 0.10151275] [0.36031825 0.08514272 0.35151275] [0.13968175 0.41485728 0.35151275] [0.11031825 0.66485728 0.60151275] [0.88968175 0.33514272 0.60151275] [0.36031825 0.58514272 0.85151275] [0.13968175 0.91485728 0.85151275] [0.61031825 0.16485728 0.60151275] [0.38968175 0.83514272 0.60151275] [0.86031825 0.08514272 0.85151275] [0.63968175 0.41485728 0.85151275] [0.61031825 0.66485728 0.10151275] [0.38968175 0.33514272 0.10151275] [0.86031825 0.58514272 0.35151275] [0.63968175 0.91485728 0.35151275] [0.23907604 0.22142598 0.66410688] [0.76092396 0.77857402 0.66410688] [0.48907604 0.02857402 0.91410688] [0.01092396 0.47142598 0.91410688] [0.23907604 0.72142598 0.16410688] [0.76092396 0.27857402 0.16410688] [0.48907604 0.52857402 0.41410688] [0.01092396 0.97142598 0.41410688] [0.73907604 0.22142598 0.16410688] [0.26092396 0.77857402 0.16410688] [0.98907604 0.02857402 0.41410688] [0.51092396 0.47142598 0.41410688] [0.73907604 0.72142598 0.66410688] [0.26092396 0.27857402 0.66410688] [0.98907604 0.52857402 0.91410688] [0.51092396 0.97142598 0.91410688] [0.66049681 0.21598127 0.9095067 ] [0.33950319 0.78401873 0.9095067 ] [0.91049681 0.03401873 0.1595067 ] [0.58950319 0.46598127 0.1595067 ] [0.66049681 0.71598127 0.4095067 ] [0.33950319 0.28401873 0.4095067 ] [0.91049681 0.53401873 0.6595067 ] [0.58950319 0.96598127 0.6595067 ] [0.16049681 0.21598127 0.4095067 ] [0.83950319 0.78401873 0.4095067 ] [0.41049681 0.03401873 0.6595067 ] [0.08950319 0.46598127 0.6595067 ] [0.16049681 0.71598127 0.9095067 ] [0.83950319 0.28401873 0.9095067 ] [0.41049681 0.53401873 0.1595067 ] [0.08950319 0.96598127 0.1595067 ] [0.3176008 0.22183958 0.92154073] [0.6823992 0.77816042 0.92154073] [0.5676008 0.02816042 0.17154073] [0.9323992 0.47183958 0.17154073] [0.3176008 0.72183958 0.42154073] [0.6823992 0.27816042 0.42154073] [0.5676008 0.52816042 0.67154073] [0.9323992 0.97183958 0.67154073] [0.8176008 0.22183958 0.42154073] [0.1823992 0.77816042 0.42154073] [0.0676008 0.02816042 0.67154073] [0.4323992 0.47183958 0.67154073] [0.8176008 0.72183958 0.92154073] [0.1823992 0.27816042 0.92154073] [0.0676008 0.52816042 0.17154073] [0.4323992 0.97183958 0.17154073] [0.28773898 0.15800988 0.41260243] [0.71226102 0.84199012 0.41260243] [0.53773898 0.09199012 0.66260243] [0.96226102 0.40800988 0.66260243] [0.28773898 0.65800988 0.91260243] [0.71226102 0.34199012 0.91260243] [0.53773898 0.59199012 0.16260243] [0.96226102 0.90800988 0.16260243] [0.78773898 0.15800988 0.91260243] [0.21226102 0.84199012 0.91260243] [0.03773898 0.09199012 0.16260243] [0.46226102 0.40800988 0.16260243] [0.78773898 0.65800988 0.41260243] [0.21226102 0.34199012 0.41260243] [0.03773898 0.59199012 0.66260243] [0.46226102 0.90800988 0.66260243] [0.17230477 0.07925419 0.3489061 ] [0.82769523 0.92074581 0.3489061 ] [0.42230477 0.17074581 0.5989061 ] [0.07769523 0.32925419 0.5989061 ] [0.17230477 0.57925419 0.8489061 ] [0.82769523 0.42074581 0.8489061 ] [0.42230477 0.67074581 0.0989061 ] [0.07769523 0.82925419 0.0989061 ] [0.67230477 0.07925419 0.8489061 ] [0.32769523 0.92074581 0.8489061 ] [0.92230477 0.17074581 0.0989061 ] [0.57769523 0.32925419 0.0989061 ] [0.67230477 0.57925419 0.3489061 ] [0.32769523 0.42074581 0.3489061 ] [0.92230477 0.67074581 0.5989061 ] [0.57769523 0.82925419 0.5989061 ] [0.06643289 0.15949383 0.71176292] [0.93356711 0.84050617 0.71176292] [0.31643289 0.09050617 0.96176292] [0.18356711 0.40949383 0.96176292] [0.06643289 0.65949383 0.21176292] [0.93356711 0.34050617 0.21176292] [0.31643289 0.59050617 0.46176292] [0.18356711 0.90949383 0.46176292] [0.56643289 0.15949383 0.21176292] [0.43356711 0.84050617 0.21176292] [0.81643289 0.09050617 0.46176292] [0.68356711 0.40949383 0.46176292] [0.56643289 0.65949383 0.71176292] [0.43356711 0.34050617 0.71176292] [0.81643289 0.59050617 0.96176292] [0.68356711 0.90949383 0.96176292] [0.55351052 0.39508608 0.61983077] [0.44648948 0.60491392 0.61983077] [0.80351052 0.85491392 0.86983077] [0.69648948 0.64508608 0.86983077] [0.55351052 0.89508608 0.11983077] [0.44648948 0.10491392 0.11983077] [0.80351052 0.35491392 0.36983077] [0.69648948 0.14508608 0.36983077] [0.05351052 0.39508608 0.11983077] [0.94648948 0.60491392 0.11983077] [0.30351052 0.85491392 0.36983077] [0.19648948 0.64508608 0.36983077] [0.05351052 0.89508608 0.61983077] [0.94648948 0.10491392 0.61983077] [0.30351052 0.35491392 0.86983077] [0.19648948 0.14508608 0.86983077]] cellpar = Cell([9.526171787672386, 9.941384186981418, 2.369242688424042]) forces = [[ 2.17949339e-09 -3.50360290e-09 1.16439771e-09] [-2.17949339e-09 3.50360290e-09 1.16439771e-09] [ 2.17949339e-09 3.50360290e-09 1.16439771e-09] [-2.17949339e-09 -3.50360290e-09 1.16439771e-09] [ 2.17949339e-09 -3.50360290e-09 1.16439771e-09] [-2.17949339e-09 3.50360290e-09 1.16439771e-09] [ 2.17949339e-09 3.50360290e-09 1.16439771e-09] [-2.17949339e-09 -3.50360290e-09 1.16439771e-09] [ 2.17949339e-09 -3.50360290e-09 1.16439771e-09] [-2.17949339e-09 3.50360290e-09 1.16439771e-09] [ 2.17949339e-09 3.50360290e-09 1.16439771e-09] [-2.17949339e-09 -3.50360290e-09 1.16439771e-09] [ 2.17949339e-09 -3.50360290e-09 1.16439771e-09] [-2.17949339e-09 3.50360290e-09 1.16439771e-09] [ 2.17949339e-09 3.50360290e-09 1.16439771e-09] [-2.17949339e-09 -3.50360290e-09 1.16439771e-09] [-1.32100219e-09 1.32698192e-09 2.13001734e-09] [ 1.32100219e-09 -1.32698192e-09 2.13001734e-09] [-1.32100219e-09 -1.32698192e-09 2.13001734e-09] [ 1.32100219e-09 1.32698192e-09 2.13001734e-09] [-1.32100219e-09 1.32698192e-09 2.13001734e-09] [ 1.32100219e-09 -1.32698192e-09 2.13001734e-09] [-1.32100219e-09 -1.32698192e-09 2.13001734e-09] [ 1.32100219e-09 1.32698192e-09 2.13001734e-09] [-1.32100219e-09 1.32698192e-09 2.13001734e-09] [ 1.32100219e-09 -1.32698192e-09 2.13001734e-09] [-1.32100219e-09 -1.32698192e-09 2.13001734e-09] [ 1.32100219e-09 1.32698192e-09 2.13001734e-09] [-1.32100219e-09 1.32698192e-09 2.13001734e-09] [ 1.32100219e-09 -1.32698192e-09 2.13001734e-09] [-1.32100219e-09 -1.32698192e-09 2.13001734e-09] [ 1.32100219e-09 1.32698192e-09 2.13001734e-09] [-2.09970344e-09 -1.49649498e-09 -3.93567904e-09] [ 2.09970344e-09 1.49649498e-09 -3.93567904e-09] [-2.09970344e-09 1.49649498e-09 -3.93567904e-09] [ 2.09970344e-09 -1.49649498e-09 -3.93567904e-09] [-2.09970344e-09 -1.49649498e-09 -3.93567904e-09] [ 2.09970344e-09 1.49649498e-09 -3.93567904e-09] [-2.09970344e-09 1.49649498e-09 -3.93567904e-09] [ 2.09970344e-09 -1.49649498e-09 -3.93567904e-09] [-2.09970344e-09 -1.49649498e-09 -3.93567904e-09] [ 2.09970344e-09 1.49649498e-09 -3.93567904e-09] [-2.09970344e-09 1.49649498e-09 -3.93567904e-09] [ 2.09970344e-09 -1.49649498e-09 -3.93567904e-09] [-2.09970344e-09 -1.49649498e-09 -3.93567904e-09] [ 2.09970344e-09 1.49649498e-09 -3.93567904e-09] [-2.09970344e-09 1.49649498e-09 -3.93567904e-09] [ 2.09970344e-09 -1.49649498e-09 -3.93567904e-09] [ 1.00913517e-09 1.37571561e-09 1.57205374e-09] [-1.00913517e-09 -1.37571561e-09 1.57205374e-09] [ 1.00913517e-09 -1.37571561e-09 1.57205374e-09] [-1.00913517e-09 1.37571561e-09 1.57205374e-09] [ 1.00913517e-09 1.37571561e-09 1.57205374e-09] [-1.00913517e-09 -1.37571561e-09 1.57205374e-09] [ 1.00913517e-09 -1.37571561e-09 1.57205374e-09] [-1.00913517e-09 1.37571561e-09 1.57205374e-09] [ 1.00913517e-09 1.37571561e-09 1.57205374e-09] [-1.00913517e-09 -1.37571561e-09 1.57205374e-09] [ 1.00913517e-09 -1.37571561e-09 1.57205374e-09] [-1.00913517e-09 1.37571561e-09 1.57205374e-09] [ 1.00913517e-09 1.37571561e-09 1.57205374e-09] [-1.00913517e-09 -1.37571561e-09 1.57205374e-09] [ 1.00913517e-09 -1.37571561e-09 1.57205374e-09] [-1.00913517e-09 1.37571561e-09 1.57205374e-09] [-6.69315671e-09 -3.29028069e-09 -1.91942860e-09] [ 6.69315671e-09 3.29028069e-09 -1.91942860e-09] [-6.69315671e-09 3.29028069e-09 -1.91942860e-09] [ 6.69315671e-09 -3.29028069e-09 -1.91942860e-09] [-6.69315671e-09 -3.29028069e-09 -1.91942860e-09] [ 6.69315671e-09 3.29028069e-09 -1.91942860e-09] [-6.69315671e-09 3.29028069e-09 -1.91942860e-09] [ 6.69315671e-09 -3.29028069e-09 -1.91942860e-09] [-6.69315671e-09 -3.29028069e-09 -1.91942860e-09] [ 6.69315671e-09 3.29028069e-09 -1.91942860e-09] [-6.69315671e-09 3.29028069e-09 -1.91942860e-09] [ 6.69315671e-09 -3.29028069e-09 -1.91942860e-09] [-6.69315671e-09 -3.29028069e-09 -1.91942860e-09] [ 6.69315671e-09 3.29028069e-09 -1.91942860e-09] [-6.69315671e-09 3.29028069e-09 -1.91942860e-09] [ 6.69315671e-09 -3.29028069e-09 -1.91942860e-09] [ 2.22714653e-09 3.02790418e-09 4.82837945e-09] [-2.22714653e-09 -3.02790418e-09 4.82837945e-09] [ 2.22714653e-09 -3.02790418e-09 4.82837945e-09] [-2.22714653e-09 3.02790418e-09 4.82837945e-09] [ 2.22714653e-09 3.02790418e-09 4.82837945e-09] [-2.22714653e-09 -3.02790418e-09 4.82837945e-09] [ 2.22714653e-09 -3.02790418e-09 4.82837945e-09] [-2.22714653e-09 3.02790418e-09 4.82837945e-09] [ 2.22714653e-09 3.02790418e-09 4.82837945e-09] [-2.22714653e-09 -3.02790418e-09 4.82837945e-09] [ 2.22714653e-09 -3.02790418e-09 4.82837945e-09] [-2.22714653e-09 3.02790418e-09 4.82837945e-09] [ 2.22714653e-09 3.02790418e-09 4.82837945e-09] [-2.22714653e-09 -3.02790418e-09 4.82837945e-09] [ 2.22714653e-09 -3.02790418e-09 4.82837945e-09] [-2.22714653e-09 3.02790418e-09 4.82837945e-09] [ 6.71752811e-09 -2.19326159e-09 7.09563137e-09] [-6.71752811e-09 2.19326159e-09 7.09563137e-09] [ 6.71752811e-09 2.19326159e-09 7.09563137e-09] [-6.71752811e-09 -2.19326159e-09 7.09563137e-09] [ 6.71752811e-09 -2.19326159e-09 7.09563137e-09] [-6.71752811e-09 2.19326159e-09 7.09563137e-09] [ 6.71752811e-09 2.19326159e-09 7.09563137e-09] [-6.71752811e-09 -2.19326159e-09 7.09563137e-09] [ 6.71752811e-09 -2.19326159e-09 7.09563137e-09] [-6.71752811e-09 2.19326159e-09 7.09563137e-09] [ 6.71752811e-09 2.19326159e-09 7.09563137e-09] [-6.71752811e-09 -2.19326159e-09 7.09563137e-09] [ 6.71752811e-09 -2.19326159e-09 7.09563137e-09] [-6.71752811e-09 2.19326159e-09 7.09563137e-09] [ 6.71752811e-09 2.19326159e-09 7.09563137e-09] [-6.71752811e-09 -2.19326159e-09 7.09563137e-09] [-4.77114783e-09 -5.20839173e-09 -1.28519888e-08] [ 4.77114783e-09 5.20839173e-09 -1.28519888e-08] [-4.77114783e-09 5.20839173e-09 -1.28519888e-08] [ 4.77114783e-09 -5.20839173e-09 -1.28519888e-08] [-4.77114783e-09 -5.20839173e-09 -1.28519888e-08] [ 4.77114783e-09 5.20839173e-09 -1.28519888e-08] [-4.77114783e-09 5.20839173e-09 -1.28519888e-08] [ 4.77114783e-09 -5.20839173e-09 -1.28519888e-08] [-4.77114783e-09 -5.20839173e-09 -1.28519888e-08] [ 4.77114783e-09 5.20839173e-09 -1.28519888e-08] [-4.77114783e-09 5.20839173e-09 -1.28519888e-08] [ 4.77114783e-09 -5.20839173e-09 -1.28519888e-08] [-4.77114783e-09 -5.20839173e-09 -1.28519888e-08] [ 4.77114783e-09 5.20839173e-09 -1.28519888e-08] [-4.77114783e-09 5.20839173e-09 -1.28519888e-08] [ 4.77114783e-09 -5.20839173e-09 -1.28519888e-08] [ 3.03620585e-09 -4.91398017e-09 -1.30463127e-09] [-3.03620585e-09 4.91398017e-09 -1.30463127e-09] [ 3.03620585e-09 4.91398017e-09 -1.30463127e-09] [-3.03620585e-09 -4.91398017e-09 -1.30463127e-09] [ 3.03620585e-09 -4.91398017e-09 -1.30463127e-09] [-3.03620585e-09 4.91398017e-09 -1.30463127e-09] [ 3.03620585e-09 4.91398017e-09 -1.30463127e-09] [-3.03620585e-09 -4.91398017e-09 -1.30463127e-09] [ 3.03620585e-09 -4.91398017e-09 -1.30463127e-09] [-3.03620585e-09 4.91398017e-09 -1.30463127e-09] [ 3.03620585e-09 4.91398017e-09 -1.30463127e-09] [-3.03620585e-09 -4.91398017e-09 -1.30463127e-09] [ 3.03620585e-09 -4.91398017e-09 -1.30463127e-09] [-3.03620585e-09 4.91398017e-09 -1.30463127e-09] [ 3.03620585e-09 4.91398017e-09 -1.30463127e-09] [-3.03620585e-09 -4.91398017e-09 -1.30463127e-09] [-2.93550185e-11 2.44160049e-09 2.71129305e-09] [ 2.93550185e-11 -2.44160049e-09 2.71129305e-09] [-2.93550185e-11 -2.44160049e-09 2.71129305e-09] [ 2.93550185e-11 2.44160049e-09 2.71129305e-09] [-2.93550185e-11 2.44160049e-09 2.71129305e-09] [ 2.93550185e-11 -2.44160049e-09 2.71129305e-09] [-2.93550185e-11 -2.44160049e-09 2.71129305e-09] [ 2.93550185e-11 2.44160049e-09 2.71129305e-09] [-2.93550185e-11 2.44160049e-09 2.71129305e-09] [ 2.93550185e-11 -2.44160049e-09 2.71129305e-09] [-2.93550185e-11 -2.44160049e-09 2.71129305e-09] [ 2.93550185e-11 2.44160049e-09 2.71129305e-09] [-2.93550185e-11 2.44160049e-09 2.71129305e-09] [ 2.93550185e-11 -2.44160049e-09 2.71129305e-09] [-2.93550185e-11 -2.44160049e-09 2.71129305e-09] [ 2.93550185e-11 2.44160049e-09 2.71129305e-09] [ 1.48449736e-09 3.35605377e-09 5.09948821e-10] [-1.48449736e-09 -3.35605377e-09 5.09948821e-10] [ 1.48449736e-09 -3.35605377e-09 5.09948821e-10] [-1.48449736e-09 3.35605377e-09 5.09948821e-10] [ 1.48449736e-09 3.35605377e-09 5.09948821e-10] [-1.48449736e-09 -3.35605377e-09 5.09948821e-10] [ 1.48449736e-09 -3.35605377e-09 5.09948821e-10] [-1.48449736e-09 3.35605377e-09 5.09948821e-10] [ 1.48449736e-09 3.35605377e-09 5.09948821e-10] [-1.48449736e-09 -3.35605377e-09 5.09948821e-10] [ 1.48449736e-09 -3.35605377e-09 5.09948821e-10] [-1.48449736e-09 3.35605377e-09 5.09948821e-10] [ 1.48449736e-09 3.35605377e-09 5.09948821e-10] [-1.48449736e-09 -3.35605377e-09 5.09948821e-10] [ 1.48449736e-09 -3.35605377e-09 5.09948821e-10] [-1.48449736e-09 3.35605377e-09 5.09948821e-10]] stress = [-9.14894102e-10 -1.05522178e-09 -8.73543907e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -50.69347054241944 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0