element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A8B9CD9_mC216_15_8f_9f_f_9f 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', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['30.0175', '0.20316149', '0.84182893', '150.7053', '0.20673759', '0.97108019', '0.29663445', '0.16143316', '0.87838938', '0.20508357', '0.1432697', '0.098202533', '0.16344151', '0.90098265', '0.63628883', '0.68975323', '0.92386957', '0.41902561', '0.73351576', '0.87564257', '0.32276551', '0.63715557', '0.35578171', '0.04667536', '0.59679899', '0.18833244', '0.19324177', '0.2587051', '0.37055539', '0.44093225', '0.53387167', '0.42581301', '0.3573859', '0.53490327', '0.45556241', '0.59870198', '0.59684246', '0.35596023', '0.57740761', '0.46184227', '0.064253085', '0.58183308', '0.018359653', '0.011225143', '0.5238452', '0.91028589', '0.89304977', '0.95728654', '0.67354762', '0.16991268', '0.55575647', '0.22329385', '0.27908012', '0.99179741', '0.43877614', '0.40199873', '0.49390203', '0.53239382', '0.20593232', '0.38264887', '0.29320326', '0.24956337', '0.87974174', '0.3801968', '0.14482734', '0.68119018', '0.17142382', '0.11189026', '0.17328134', '0.08962471', '0.91906344', '0.83206645', '0.72563768', '0.96818102', '0.34277691', '0.81750064', '0.3192095', '0.13159028', '0.5185021', '0.36083643', '0.63160761', '0.60559108', '0.033100716', '0.64561217', '0.95564902'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.20673759 0.97108019 0.29663445] [0.16143316 0.87838938 0.20508357] [0.1432697 0.09820253 0.16344151] [0.40098265 0.13628883 0.68975323] [0.42386957 0.91902561 0.73351576] [0.37564257 0.82276551 0.63715557] [0.35578171 0.04667536 0.59679899] [0.18833244 0.19324177 0.2587051 ] [0.37055539 0.44093225 0.53387167] [0.42581301 0.3573859 0.53490327] [0.45556241 0.59870198 0.59684246] [0.35596023 0.57740761 0.46184227] [0.56425309 0.08183308 0.01835965] [0.51122514 0.0238452 0.91028589] [0.39304977 0.45728654 0.67354762] [0.16991268 0.55575647 0.22329385] [0.27908012 0.99179741 0.43877614] [0.40199873 0.49390203 0.53239382] [0.20593232 0.38264887 0.29320326] [0.24956337 0.87974174 0.3801968 ] [0.14482734 0.68119018 0.17142382] [0.61189026 0.67328134 0.08962471] [0.41906344 0.33206645 0.72563768] [0.46818102 0.84277691 0.81750064] [0.3192095 0.13159028 0.5185021 ] [0.36083643 0.63160761 0.60559108] [0.53310072 0.14561217 0.95564902]] spacegroup = 15 cell = [[30.0175, 0, 0], [0, 6.0984, 0], [-22.037985523809, 0, 12.364460287953]] ========================================= Step Time Energy fmax BFGS: 0 19:47:07 -943.584089 180.517856 BFGS: 1 19:47:10 -1187.900878 45.379073 BFGS: 2 19:47:13 -1270.547248 55.129135 BFGS: 3 19:47:17 -1284.534439 55.789286 BFGS: 4 19:47:19 -1306.132316 46.379914 BFGS: 5 19:47:22 -1335.335098 27.975327 BFGS: 6 19:47:24 -1365.227529 20.178382 BFGS: 7 19:47:27 -1391.607103 17.202621 BFGS: 8 19:47:29 -1416.605580 17.438803 BFGS: 9 19:47:32 -1438.453773 16.927959 BFGS: 10 19:47:34 -1453.990700 13.051365 BFGS: 11 19:47:36 -1453.504665 14.044510 BFGS: 12 19:47:38 -1438.164662 71.381518 BFGS: 13 19:47:40 -1439.532362 33.114905 BFGS: 14 19:47:42 -1445.234821 24.010098 BFGS: 15 19:47:43 -1448.196553 16.589788 BFGS: 16 19:47:45 -1456.357734 18.837179 BFGS: 17 19:47:47 -1444.955416 44.535631 BFGS: 18 19:47:49 -1443.348492 48.827397 BFGS: 19 19:47:50 -1444.727316 20.938310 BFGS: 20 19:47:52 -1456.661680 19.198604 BFGS: 21 19:47:54 -1462.229228 18.403064 BFGS: 22 19:47:56 -1467.516713 15.982816 BFGS: 23 19:47:58 -1471.035976 18.374459 BFGS: 24 19:48:00 -1480.497644 12.935903 BFGS: 25 19:48:02 -1487.680968 8.970649 BFGS: 26 19:48:04 -1495.910905 10.120623 BFGS: 27 19:48:06 -1502.045612 15.322849 BFGS: 28 19:48:07 -1517.668950 12.168981 BFGS: 29 19:48:09 -1520.021255 28.578099 BFGS: 30 19:48:13 -1529.683725 19.809910 BFGS: 31 19:48:15 -1537.986935 12.091861 BFGS: 32 19:48:17 -1546.447125 19.052264 BFGS: 33 19:48:19 -1554.094451 33.844665 BFGS: 34 19:48:22 -1570.206196 12.292395 BFGS: 35 19:48:24 -1586.162670 11.519586 BFGS: 36 19:48:26 -1598.777986 10.127447 BFGS: 37 19:48:28 -1613.429161 16.079378 BFGS: 38 19:48:31 -1627.210570 20.532289 BFGS: 39 19:48:33 -1639.489852 21.382220 BFGS: 40 19:48:36 -1649.394471 22.823243 BFGS: 41 19:48:37 -1658.597601 20.562126 BFGS: 42 19:48:39 -1667.812915 21.156198 BFGS: 43 19:48:41 -1677.014583 22.550587 BFGS: 44 19:48:42 -1686.122714 22.623679 BFGS: 45 19:48:44 -1694.781135 23.606576 BFGS: 46 19:48:45 -1703.946814 25.423170 BFGS: 47 19:48:46 -1713.188056 25.024401 BFGS: 48 19:48:48 -1722.774016 25.133514 BFGS: 49 19:48:49 -1732.146567 25.261069 BFGS: 50 19:48:51 -1740.757274 25.298050 BFGS: 51 19:48:52 -1747.946538 29.674979 BFGS: 52 19:48:54 -1755.865468 33.612020 BFGS: 53 19:48:56 -1764.328260 32.595935 BFGS: 54 19:48:58 -1772.924227 32.060604 BFGS: 55 19:49:00 -1781.450981 29.839122 BFGS: 56 19:49:02 -1790.318459 27.284237 BFGS: 57 19:49:03 -1798.682141 24.551912 BFGS: 58 19:49:05 -1807.367309 21.589203 BFGS: 59 19:49:07 -1815.667252 21.801546 BFGS: 60 19:49:08 -1824.059514 23.927146 BFGS: 61 19:49:09 -1832.460191 24.466887 BFGS: 62 19:49:11 -1840.624933 26.780631 BFGS: 63 19:49:12 -1848.913591 26.604916 BFGS: 64 19:49:14 -1857.141748 28.529775 BFGS: 65 19:49:16 -1865.531222 30.474741 BFGS: 66 19:49:18 -1873.741657 30.464597 BFGS: 67 19:49:20 -1882.075849 31.979435 BFGS: 68 19:49:22 -1890.920193 30.162550 BFGS: 69 19:49:24 -1899.412309 29.090178 BFGS: 70 19:49:25 -1907.867839 27.281835 BFGS: 71 19:49:27 -1916.326187 25.201115 BFGS: 72 19:49:29 -1924.870097 23.051153 BFGS: 73 19:49:30 -1933.183911 24.924672 BFGS: 74 19:49:32 -1940.673976 27.233468 BFGS: 75 19:49:34 -1946.682041 27.948639 BFGS: 76 19:49:35 -1952.756866 27.196554 BFGS: 77 19:49:37 -1958.713387 26.063675 BFGS: 78 19:49:40 -1964.257439 24.648527 BFGS: 79 19:49:42 -1969.766040 23.311789 BFGS: 80 19:49:43 -1975.110997 21.236107 BFGS: 81 19:49:44 -1980.524227 18.960395 BFGS: 82 19:49:45 -1986.072662 15.696100 BFGS: 83 19:49:47 -1991.975442 13.189979 BFGS: 84 19:49:49 -1998.293347 15.375892 BFGS: 85 19:49:51 -2005.720602 20.978135 BFGS: 86 19:49:53 -2014.192483 27.166578 BFGS: 87 19:49:54 -2023.268404 34.354848 BFGS: 88 19:49:56 -2035.072287 34.028776 BFGS: 89 19:49:58 -2048.667109 36.403091 BFGS: 90 19:50:00 -2060.273798 50.024787 BFGS: 91 19:50:02 -2076.865731 37.405602 BFGS: 92 19:50:05 -2090.095075 30.329188 BFGS: 93 19:50:07 -2101.723642 25.791601 BFGS: 94 19:50:09 -2115.087014 21.568065 BFGS: 95 19:50:11 -2126.456622 25.638836 BFGS: 96 19:50:12 -2138.790230 19.977805 BFGS: 97 19:50:14 -2150.700430 22.550999 BFGS: 98 19:50:16 -2163.357277 26.295537 BFGS: 99 19:50:18 -2177.417392 30.180713 BFGS: 100 19:50:20 -2192.436947 34.490262 BFGS: 101 19:50:22 -2207.559448 38.773970 BFGS: 102 19:50:24 -2220.401898 41.262442 BFGS: 103 19:50:25 -2231.043010 43.445316 BFGS: 104 19:50:27 -2243.307476 43.896535 BFGS: 105 19:50:29 -2253.820346 45.575713 BFGS: 106 19:50:30 -2263.849645 44.940386 BFGS: 107 19:50:32 -2273.851194 43.434676 BFGS: 108 19:50:33 -2283.454406 42.405074 BFGS: 109 19:50:36 -2293.202036 40.649037 BFGS: 110 19:50:38 -2302.397404 39.493238 BFGS: 111 19:50:39 -2311.667690 37.157710 BFGS: 112 19:50:41 -2320.626989 35.324596 BFGS: 113 19:50:44 -2329.410944 31.510301 BFGS: 114 19:50:47 -2337.904806 28.727889 BFGS: 115 19:50:50 -2346.124295 24.155163 BFGS: 116 19:50:51 -2354.198685 23.873399 BFGS: 117 19:50:53 -2362.087387 23.769944 BFGS: 118 19:50:54 -2370.101072 23.373413 BFGS: 119 19:50:56 -2378.086888 22.377074 BFGS: 120 19:50:58 -2386.312658 21.174606 BFGS: 121 19:51:00 -2394.675153 21.323561 BFGS: 122 19:51:01 -2403.942393 23.346572 BFGS: 123 19:51:03 -2413.863530 23.506985 BFGS: 124 19:51:04 -2423.979654 25.577424 BFGS: 125 19:51:06 -2434.351441 26.301602 BFGS: 126 19:51:08 -2445.277990 27.577608 BFGS: 127 19:51:10 -2455.620278 30.412988 BFGS: 128 19:51:11 -2462.969473 32.925734 BFGS: 129 19:51:13 -2476.785715 28.696517 BFGS: 130 19:51:14 -2490.393569 28.156894 BFGS: 131 19:51:17 -2502.568571 30.626607 BFGS: 132 19:51:20 -2514.898719 31.763485 BFGS: 133 19:51:22 -2527.993754 31.630884 BFGS: 134 19:51:24 -2543.359798 30.870551 BFGS: 135 19:51:25 -2562.906001 28.476134 BFGS: 136 19:51:26 -2581.249133 26.900798 BFGS: 137 19:51:28 -2600.565486 24.130763 BFGS: 138 19:51:30 -2620.411810 22.458572 BFGS: 139 19:51:32 -2641.713942 23.002046 BFGS: 140 19:51:34 -2661.698961 24.156654 BFGS: 141 19:51:35 -2680.800992 25.287289 BFGS: 142 19:51:37 -2700.912206 25.497184 BFGS: 143 19:51:39 -2722.420152 24.524665 BFGS: 144 19:51:41 -2742.113585 22.820446 BFGS: 145 19:51:44 -2767.789765 22.399736 BFGS: 146 19:51:45 -2785.776789 22.728234 BFGS: 147 19:51:47 -2807.992497 26.682201 BFGS: 148 19:51:48 -2829.676440 31.243027 BFGS: 149 19:51:50 -2848.319963 33.976695 BFGS: 150 19:51:53 -2866.021459 36.095248 BFGS: 151 19:51:55 -2882.644927 38.513972 BFGS: 152 19:51:57 -2898.414906 38.029128 BFGS: 153 19:51:59 -2911.630748 37.421465 BFGS: 154 19:52:00 -2923.800211 35.455101 BFGS: 155 19:52:01 -2934.978416 33.000598 BFGS: 156 19:52:04 -2947.413146 29.777342 BFGS: 157 19:52:07 -2958.714326 28.484903 BFGS: 158 19:52:09 -2969.799844 26.592252 BFGS: 159 19:52:12 -2980.473351 25.728274 BFGS: 160 19:52:14 -2990.896191 25.440697 BFGS: 161 19:52:17 -3004.170882 23.744390 BFGS: 162 19:52:19 -3020.212387 23.476922 BFGS: 163 19:52:21 -3036.228236 19.233847 BFGS: 164 19:52:23 -3052.519251 19.984134 BFGS: 165 19:52:24 -3068.563978 22.164119 BFGS: 166 19:52:27 -3084.702827 20.636328 BFGS: 167 19:52:28 -3098.173023 26.413071 BFGS: 168 19:52:30 -3113.356385 32.820376 BFGS: 169 19:52:33 -3123.308446 32.432467 BFGS: 170 19:52:34 -3133.457625 35.668199 BFGS: 171 19:52:35 -3142.349570 33.292146 BFGS: 172 19:52:38 -3151.131674 34.084941 BFGS: 173 19:52:40 -3159.806096 32.478381 BFGS: 174 19:52:41 -3168.119038 31.813386 BFGS: 175 19:52:42 -3176.456273 26.829030 BFGS: 176 19:52:43 -3185.290868 26.909095 BFGS: 177 19:52:45 -3194.211372 18.610672 BFGS: 178 19:52:46 -3204.451254 18.421686 BFGS: 179 19:52:47 -3212.562393 17.146014 BFGS: 180 19:52:48 -3220.145984 20.586655 BFGS: 181 19:52:49 -3227.202048 19.848380 BFGS: 182 19:52:51 -3233.764041 19.177681 BFGS: 183 19:52:52 -3239.864018 19.043440 BFGS: 184 19:52:53 -3245.725840 18.258854 BFGS: 185 19:52:54 -3251.351324 18.734722 BFGS: 186 19:52:55 -3256.534944 20.074655 BFGS: 187 19:52:56 -3261.439527 20.747878 BFGS: 188 19:52:57 -3265.688567 20.673985 BFGS: 189 19:52:57 -3269.937026 20.345823 BFGS: 190 19:52:58 -3273.521284 19.375986 BFGS: 191 19:52:59 -3277.121278 18.766716 BFGS: 192 19:53:00 -3280.164786 17.640195 BFGS: 193 19:53:01 -3283.227364 16.943215 BFGS: 194 19:53:02 -3286.004731 15.899226 BFGS: 195 19:53:03 -3288.740796 15.141472 BFGS: 196 19:53:04 -3291.319332 14.842361 BFGS: 197 19:53:05 -3293.951705 14.922301 BFGS: 198 19:53:05 -3296.488373 14.812881 BFGS: 199 19:53:06 -3299.150694 14.714589 BFGS: 200 19:53:07 -3301.827741 14.892723 BFGS: 201 19:53:10 -3304.784282 14.473727 BFGS: 202 19:53:13 -3308.162486 16.601529 BFGS: 203 19:53:17 -3311.216737 18.686948 BFGS: 204 19:53:19 -3315.201369 21.885276 BFGS: 205 19:53:22 -3320.453476 26.529897 BFGS: 206 19:53:23 -3325.842687 27.871233 BFGS: 207 19:53:24 -3329.118094 24.293466 BFGS: 208 19:53:27 -3331.545522 22.636148 BFGS: 209 19:53:29 -3334.016634 20.658288 BFGS: 210 19:53:32 -3336.380702 19.499962 BFGS: 211 19:53:35 -3338.845720 17.285266 BFGS: 212 19:53:36 -3341.189718 16.172762 BFGS: 213 19:53:38 -3343.573147 14.249535 BFGS: 214 19:53:41 -3345.854748 14.413016 BFGS: 215 19:53:42 -3348.150283 14.860109 BFGS: 216 19:53:43 -3350.383677 14.939713 BFGS: 217 19:53:45 -3352.617602 15.284634 BFGS: 218 19:53:47 -3354.839049 15.463049 BFGS: 219 19:53:49 -3357.057491 15.692623 BFGS: 220 19:53:51 -3359.277739 15.889302 BFGS: 221 19:53:54 -3361.498778 16.063528 BFGS: 222 19:53:55 -3363.721399 16.646088 BFGS: 223 19:53:57 -3365.944095 17.238418 BFGS: 224 19:53:59 -3368.162180 17.821695 BFGS: 225 19:53:59 -3370.381434 18.365568 BFGS: 226 19:54:00 -3372.580734 18.973672 BFGS: 227 19:54:01 -3374.791307 19.403981 BFGS: 228 19:54:02 -3376.963661 20.046380 BFGS: 229 19:54:03 -3379.149239 20.383912 BFGS: 230 19:54:04 -3381.299247 20.956910 BFGS: 231 19:54:06 -3383.447299 21.191928 BFGS: 232 19:54:06 -3385.568364 21.676316 BFGS: 233 19:54:07 -3387.663162 21.740697 BFGS: 234 19:54:09 -3389.742855 22.107669 BFGS: 235 19:54:11 -3391.767539 22.021460 BFGS: 236 19:54:12 -3393.793717 22.207709 BFGS: 237 19:54:13 -3395.750389 22.065665 BFGS: 238 19:54:14 -3397.719956 22.055895 BFGS: 239 19:54:15 -3399.617807 21.934207 BFGS: 240 19:54:16 -3401.530381 21.758385 BFGS: 241 19:54:17 -3403.375737 21.704700 BFGS: 242 19:54:18 -3405.230443 21.402275 BFGS: 243 19:54:19 -3407.029244 21.440475 BFGS: 244 19:54:20 -3408.822909 21.062843 BFGS: 245 19:54:21 -3410.577220 21.085321 BFGS: 246 19:54:23 -3412.315039 20.793664 BFGS: 247 19:54:25 -3414.024856 20.679676 BFGS: 248 19:54:28 -3415.726406 20.938918 BFGS: 249 19:54:30 -3417.395073 21.164871 BFGS: 250 19:54:31 -3419.068700 21.482808 BFGS: 251 19:54:33 -3420.709554 21.475540 BFGS: 252 19:54:35 -3422.354492 21.701858 BFGS: 253 19:54:37 -3423.985534 21.657864 BFGS: 254 19:54:39 -3425.611820 21.720134 BFGS: 255 19:54:41 -3427.238768 21.678536 BFGS: 256 19:54:42 -3428.854151 21.614182 BFGS: 257 19:54:43 -3430.477848 21.636714 BFGS: 258 19:54:44 -3432.090682 21.590099 BFGS: 259 19:54:45 -3433.712725 21.630619 BFGS: 260 19:54:46 -3435.332851 21.554434 BFGS: 261 19:54:48 -3436.960517 21.516390 BFGS: 262 19:54:50 -3438.593226 21.404792 BFGS: 263 19:54:51 -3440.232641 21.309291 BFGS: 264 19:54:54 -3441.881605 21.156324 BFGS: 265 19:54:57 -3443.538585 21.014207 BFGS: 266 19:54:59 -3445.208448 20.821273 BFGS: 267 19:55:00 -3446.890421 20.632761 BFGS: 268 19:55:01 -3448.586829 20.403513 BFGS: 269 19:55:02 -3450.298369 20.170304 BFGS: 270 19:55:04 -3452.025280 19.903586 BFGS: 271 19:55:06 -3453.770030 19.625974 BFGS: 272 19:55:08 -3455.532881 19.319335 BFGS: 273 19:55:10 -3457.317696 18.994799 BFGS: 274 19:55:11 -3459.125156 18.641777 BFGS: 275 19:55:12 -3460.960540 18.267873 BFGS: 276 19:55:14 -3462.825768 17.859094 BFGS: 277 19:55:15 -3464.733785 17.455986 BFGS: 278 19:55:15 -3466.684702 17.178453 BFGS: 279 19:55:16 -3468.697616 16.914565 BFGS: 280 19:55:17 -3470.773126 16.622209 BFGS: 281 19:55:19 -3472.817152 16.380181 BFGS: 282 19:55:20 -3474.778121 16.117520 BFGS: 283 19:55:21 -3476.659445 15.928529 BFGS: 284 19:55:22 -3478.470507 15.721031 BFGS: 285 19:55:22 -3480.228747 15.569341 BFGS: 286 19:55:24 -3481.944876 15.401732 BFGS: 287 19:55:25 -3483.639003 15.263151 BFGS: 288 19:55:27 -3485.316295 15.117794 BFGS: 289 19:55:30 -3486.989877 14.975420 BFGS: 290 19:55:31 -3488.660083 14.838519 BFGS: 291 19:55:32 -3490.330301 14.693917 BFGS: 292 19:55:33 -3492.013876 14.541495 BFGS: 293 19:55:33 -3493.749760 14.385783 BFGS: 294 19:55:34 -3495.579707 14.356764 BFGS: 295 19:55:35 -3497.393711 15.029261 BFGS: 296 19:55:36 -3499.191597 15.701902 BFGS: 297 19:55:38 -3500.974919 16.367890 BFGS: 298 19:55:40 -3502.741995 17.022202 BFGS: 299 19:55:42 -3504.493718 17.668604 BFGS: 300 19:55:43 -3506.229381 18.311261 BFGS: 301 19:55:44 -3507.950635 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-5417.286968 52.281473 BFGS: 1935 20:21:24 -5418.288421 52.480576 BFGS: 1936 20:21:25 -5419.283941 52.676130 BFGS: 1937 20:21:26 -5420.272944 52.874893 BFGS: 1938 20:21:27 -5421.256133 53.069533 BFGS: 1939 20:21:28 -5422.232851 53.267751 BFGS: 1940 20:21:29 -5423.202124 53.461029 BFGS: 1941 20:21:30 -5424.166547 53.658063 BFGS: 1942 20:21:31 -5425.125314 53.850196 BFGS: 1943 20:21:32 -5426.077827 54.046444 BFGS: 1944 20:21:33 -5427.025103 54.236936 BFGS: 1945 20:21:34 -5427.966019 54.432159 BFGS: 1946 20:21:36 -5428.901980 54.620741 BFGS: 1947 20:21:37 -5429.831621 54.814700 BFGS: 1948 20:21:38 -5430.756613 55.001200 BFGS: 1949 20:21:39 -5431.673550 55.194088 BFGS: 1950 20:21:40 -5432.587596 55.377683 BFGS: 1951 20:21:40 -5433.495334 55.568498 BFGS: 1952 20:21:41 -5434.399352 55.749843 BFGS: 1953 20:21:42 -5435.297279 55.938661 BFGS: 1954 20:21:43 -5436.190264 56.118098 BFGS: 1955 20:21:44 -5437.078745 56.304294 BFGS: 1956 20:21:45 -5437.959939 56.480932 BFGS: 1957 20:21:47 -5438.838670 56.663801 BFGS: 1958 20:21:48 -5439.713215 56.838496 BFGS: 1959 20:21:49 -5440.583839 57.019291 BFGS: 1960 20:21:51 -5441.450263 57.191824 BFGS: 1961 20:21:52 -5442.312165 57.369776 BFGS: 1962 20:21:53 -5443.170583 57.539880 BFGS: 1963 20:21:54 -5444.024705 57.714591 BFGS: 1964 20:21:55 -5444.871560 57.883174 BFGS: 1965 20:21:56 -5445.718331 58.053608 BFGS: 1966 20:21:57 -5446.561051 58.218543 BFGS: 1967 20:21:58 -5447.400660 58.385357 BFGS: 1968 20:21:58 -5448.237005 58.548496 BFGS: 1969 20:21:59 -5449.070132 58.711743 BFGS: 1970 20:22:00 -5449.900315 58.872539 BFGS: 1971 20:22:00 -5450.727481 59.032388 BFGS: 1972 20:22:01 -5451.550547 59.188841 BFGS: 1973 20:22:02 -5452.370895 59.343480 BFGS: 1974 20:22:03 -5453.190309 59.499571 BFGS: 1975 20:22:03 -5454.004813 59.651874 BFGS: 1976 20:22:04 -5454.815969 59.803425 BFGS: 1977 20:22:06 -5455.625790 59.953701 BFGS: 1978 20:22:07 -5456.433564 60.102982 BFGS: 1979 20:22:07 -5457.239331 60.250079 BFGS: 1980 20:22:08 -5458.042278 60.396942 BFGS: 1981 20:22:09 -5458.842537 60.539125 BFGS: 1982 20:22:10 -5459.639911 60.682078 BFGS: 1983 20:22:11 -5460.436794 60.822302 BFGS: 1984 20:22:12 -5461.232544 60.965445 BFGS: 1985 20:22:13 -5462.027121 61.100986 BFGS: 1986 20:22:14 -5462.820441 61.240975 BFGS: 1987 20:22:15 -5463.609911 61.372579 BFGS: 1988 20:22:15 -5464.400085 61.509284 BFGS: 1989 20:22:16 -5465.188629 61.639022 BFGS: 1990 20:22:17 -5465.976605 61.773500 BFGS: 1991 20:22:18 -5466.763248 61.900161 BFGS: 1992 20:22:18 -5467.548185 62.032255 BFGS: 1993 20:22:19 -5468.332742 62.155736 BFGS: 1994 20:22:20 -5469.116485 62.285450 BFGS: 1995 20:22:22 -5469.897903 62.407935 BFGS: 1996 20:22:23 -5470.679928 62.535122 BFGS: 1997 20:22:24 -5471.461065 62.653073 BFGS: 1998 20:22:25 -5472.241920 62.777902 BFGS: 1999 20:22:25 -5473.022186 62.893002 BFGS: 2000 20:22:26 -5473.799735 63.015113 BFGS: 2001 20:22:27 -5474.578304 63.127519 BFGS: 2002 20:22:28 -5475.356833 63.247313 BFGS: 2003 20:22:28 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-5494.069363 65.665889 BFGS: 2027 20:22:54 -5494.856056 65.748386 BFGS: 2028 20:22:56 -5495.644933 65.839142 BFGS: 2029 20:22:57 -5496.435047 65.919377 BFGS: 2030 20:22:58 -5497.226046 66.007392 BFGS: 2031 20:23:00 -5498.018973 66.086063 BFGS: 2032 20:23:01 -5498.812493 66.171172 BFGS: 2033 20:23:02 -5499.608464 66.248379 BFGS: 2034 20:23:03 -5500.396549 66.330862 BFGS: 2035 20:23:04 -5501.196234 66.405737 BFGS: 2036 20:23:05 -5501.993733 66.484674 BFGS: 2037 20:23:06 -5502.794319 66.559840 BFGS: 2038 20:23:07 -5503.593514 66.636821 BFGS: 2039 20:23:08 -5504.398020 66.708792 BFGS: 2040 20:23:09 -5505.202741 66.782571 BFGS: 2041 20:23:09 -5506.010441 66.853161 BFGS: 2042 20:23:10 -5506.819330 66.923016 BFGS: 2043 20:23:11 -5507.630602 66.993283 BFGS: 2044 20:23:12 -5508.441217 67.061967 BFGS: 2045 20:23:13 -5509.256826 67.129466 BFGS: 2046 20:23:14 -5510.072609 67.193832 BFGS: 2047 20:23:15 -5510.889538 67.259682 BFGS: 2048 20:23:15 -5511.709124 67.322488 BFGS: 2049 20:23:16 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-5553.312467 68.513811 BFGS: 2096 20:23:55 -5554.271454 68.485727 BFGS: 2097 20:23:56 -5555.234634 68.456533 BFGS: 2098 20:23:57 -5556.195818 68.423985 BFGS: 2099 20:23:57 -5557.167619 68.385705 BFGS: 2100 20:23:58 -5558.138073 68.345519 BFGS: 2101 20:23:59 -5559.114379 68.302371 BFGS: 2102 20:23:59 -5560.091589 68.257474 BFGS: 2103 20:24:00 -5561.075590 68.206619 BFGS: 2104 20:24:00 -5562.058159 68.156451 BFGS: 2105 20:24:01 -5563.046830 68.098306 BFGS: 2106 20:24:02 -5564.037230 68.042646 BFGS: 2107 20:24:03 -5565.032889 67.976009 BFGS: 2108 20:24:04 -5566.028372 67.914994 BFGS: 2109 20:24:05 -5567.030230 67.840865 BFGS: 2110 20:24:06 -5568.031500 67.772770 BFGS: 2111 20:24:07 -5569.039757 67.692428 BFGS: 2112 20:24:07 -5570.047286 67.617738 BFGS: 2113 20:24:08 -5571.061589 67.530471 BFGS: 2114 20:24:09 -5572.076910 67.449254 BFGS: 2115 20:24:10 -5573.096143 67.355442 BFGS: 2116 20:24:11 -5574.118212 67.266397 BFGS: 2117 20:24:12 -5575.142341 67.163786 BFGS: 2118 20:24:13 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5.951854 BFGS: 6431 21:10:12 -8860.880321 5.987789 BFGS: 6432 21:10:13 -8860.999628 6.047329 BFGS: 6433 21:10:13 -8861.121455 6.182275 BFGS: 6434 21:10:14 -8861.243264 6.315078 BFGS: 6435 21:10:14 -8861.364258 6.444095 BFGS: 6436 21:10:15 -8861.484095 6.569782 BFGS: 6437 21:10:15 -8861.603676 6.692345 BFGS: 6438 21:10:16 -8861.722138 6.811869 BFGS: 6439 21:10:17 -8861.840527 6.935360 BFGS: 6440 21:10:17 -8861.957620 7.051863 BFGS: 6441 21:10:18 -8862.074206 7.169925 BFGS: 6442 21:10:18 -8862.189812 7.289603 BFGS: 6443 21:10:19 -8862.304950 7.411647 BFGS: 6444 21:10:20 -8862.419382 7.536037 BFGS: 6445 21:10:20 -8862.532314 7.661433 BFGS: 6446 21:10:21 -8862.643425 7.787559 BFGS: 6447 21:10:21 -8862.752990 7.914396 BFGS: 6448 21:10:22 -8862.861424 8.042413 BFGS: 6449 21:10:22 -8862.969080 8.170739 BFGS: 6450 21:10:23 -8863.076843 8.296518 BFGS: 6451 21:10:24 -8863.184431 8.424077 BFGS: 6452 21:10:24 -8863.291671 8.553402 BFGS: 6453 21:10:25 -8863.398081 8.680599 BFGS: 6454 21:10:25 -8863.504126 8.805450 BFGS: 6455 21:10:26 -8863.609252 8.934734 BFGS: 6456 21:10:26 -8863.713696 9.066140 BFGS: 6457 21:10:27 -8863.816509 9.196015 BFGS: 6458 21:10:28 -8863.918776 9.326426 BFGS: 6459 21:10:28 -8864.019263 9.455183 BFGS: 6460 21:10:29 -8864.119186 9.589026 BFGS: 6461 21:10:29 -8864.217830 9.720538 BFGS: 6462 21:10:30 -8864.315772 9.848686 BFGS: 6463 21:10:30 -8864.412994 9.983492 BFGS: 6464 21:10:31 -8864.508861 10.113656 BFGS: 6465 21:10:32 -8864.604584 10.246745 BFGS: 6466 21:10:32 -8864.699564 10.379715 BFGS: 6467 21:10:33 -8864.794658 10.515715 BFGS: 6468 21:10:33 -8864.889788 10.651483 BFGS: 6469 21:10:34 -8864.984208 10.789212 BFGS: 6470 21:10:34 -8865.078185 10.927270 BFGS: 6471 21:10:35 -8865.172332 11.065631 BFGS: 6472 21:10:36 -8865.266709 11.205726 BFGS: 6473 21:10:36 -8865.361303 11.346317 BFGS: 6474 21:10:37 -8865.454886 11.485323 BFGS: 6475 21:10:37 -8865.548861 11.629272 BFGS: 6476 21:10:38 -8865.643305 11.771882 BFGS: 6477 21:10:38 -8865.737602 11.915974 BFGS: 6478 21:10:39 -8865.832339 12.060413 BFGS: 6479 21:10:39 -8865.927816 12.206774 BFGS: 6480 21:10:40 -8866.022733 12.350664 BFGS: 6481 21:10:41 -8866.118438 12.500959 BFGS: 6482 21:10:41 -8866.214236 12.652457 BFGS: 6483 21:10:42 -8866.309358 12.792054 BFGS: 6484 21:10:42 -8866.404904 12.939684 BFGS: 6485 21:10:43 -8866.501441 13.082985 BFGS: 6486 21:10:43 -8866.599208 13.232157 BFGS: 6487 21:10:44 -8866.697446 13.380246 BFGS: 6488 21:10:45 -8866.797147 13.531524 BFGS: 6489 21:10:45 -8866.896777 13.678268 BFGS: 6490 21:10:46 -8866.998335 13.830345 BFGS: 6491 21:10:46 -8867.101274 13.980190 BFGS: 6492 21:10:47 -8867.205460 14.128863 BFGS: 6493 21:10:47 -8867.308285 14.280314 BFGS: 6494 21:10:48 -8867.413825 14.432496 BFGS: 6495 21:10:49 -8867.519921 14.582114 BFGS: 6496 21:10:49 -8867.629051 14.737430 BFGS: 6497 21:10:50 -8867.738204 14.886387 BFGS: 6498 21:10:50 -8867.850141 15.041616 BFGS: 6499 21:10:51 -8867.963658 15.193638 BFGS: 6500 21:10:51 -8868.079950 15.347934 BFGS: 6501 21:10:52 -8868.197384 15.500928 BFGS: 6502 21:10:53 -8868.316936 15.660494 BFGS: 6503 21:10:53 -8868.437519 15.807736 BFGS: 6504 21:10:54 -8868.560501 15.961937 BFGS: 6505 21:10:54 -8868.684277 16.111862 BFGS: 6506 21:10:55 -8868.812074 16.267474 BFGS: 6507 21:10:55 -8868.941067 16.412559 BFGS: 6508 21:10:56 -8869.074370 16.570109 BFGS: 6509 21:10:56 -8869.208271 16.717341 BFGS: 6510 21:10:57 -8869.347015 16.876382 BFGS: 6511 21:10:58 -8869.487950 17.023985 BFGS: 6512 21:10:58 -8869.633719 17.182330 BFGS: 6513 21:10:59 -8869.780901 17.328202 BFGS: 6514 21:10:59 -8869.932381 17.480061 BFGS: 6515 21:11:00 -8870.085731 17.624257 BFGS: 6516 21:11:00 -8870.244411 17.780677 BFGS: 6517 21:11:01 -8870.405416 17.922488 BFGS: 6518 21:11:02 -8870.571305 18.071438 BFGS: 6519 21:11:02 -8870.741251 18.213703 BFGS: 6520 21:11:03 -8870.920360 18.365041 BFGS: 6521 21:11:03 -8871.102803 18.504481 BFGS: 6522 21:11:04 -8871.294513 18.654486 BFGS: 6523 21:11:04 -8871.493379 18.792653 BFGS: 6524 21:11:05 -8871.703223 18.942199 BFGS: 6525 21:11:05 -8871.919944 19.075213 BFGS: 6526 21:11:06 -8872.152019 19.228583 BFGS: 6527 21:11:07 -8872.390970 19.355204 BFGS: 6528 21:11:07 -8872.654126 19.502982 BFGS: 6529 21:11:08 -8872.931797 19.622527 BFGS: 6530 21:11:08 -8873.242432 19.776814 BFGS: 6531 21:11:09 -8873.577389 19.877627 BFGS: 6532 21:11:09 -8873.987013 20.050893 BFGS: 6533 21:11:10 -8874.441137 20.092746 BFGS: 6534 21:11:11 -8875.104714 20.364555 BFGS: 6535 21:11:11 -8875.673235 19.851607 BFGS: 6536 21:11:12 -8875.909921 19.861540 BFGS: 6537 21:11:12 -8876.183434 19.749691 BFGS: 6538 21:11:13 -8876.482758 19.633393 BFGS: 6539 21:11:13 -8876.807605 19.504890 BFGS: 6540 21:11:14 -8877.150618 19.375882 BFGS: 6541 21:11:14 -8877.507500 19.244983 BFGS: 6542 21:11:15 -8877.876728 19.107762 BFGS: 6543 21:11:16 -8878.257617 18.967121 BFGS: 6544 21:11:16 -8878.644991 18.825574 BFGS: 6545 21:11:17 -8879.038211 18.680201 BFGS: 6546 21:11:17 -8879.436913 18.530488 BFGS: 6547 21:11:18 -8879.839565 18.379662 BFGS: 6548 21:11:18 -8880.242335 18.232476 BFGS: 6549 21:11:19 -8880.647403 18.086507 BFGS: 6550 21:11:19 -8881.055232 17.938926 BFGS: 6551 21:11:20 -8881.465372 17.785095 BFGS: 6552 21:11:21 -8881.876915 17.631970 BFGS: 6553 21:11:21 -8882.287602 17.474467 BFGS: 6554 21:11:22 -8882.705164 17.315283 BFGS: 6555 21:11:22 -8883.125616 17.154248 BFGS: 6556 21:11:23 -8883.551576 16.989133 BFGS: 6557 21:11:23 -8883.981631 16.821161 BFGS: 6558 21:11:24 -8884.417564 16.648824 BFGS: 6559 21:11:25 -8884.857122 16.475129 BFGS: 6560 21:11:25 -8885.303593 16.295582 BFGS: 6561 21:11:26 -8885.757086 16.111385 BFGS: 6562 21:11:26 -8886.219256 15.920991 BFGS: 6563 21:11:27 -8886.688779 15.725091 BFGS: 6564 21:11:27 -8887.162667 15.525893 BFGS: 6565 21:11:28 -8887.653066 15.320718 BFGS: 6566 21:11:29 -8888.156450 15.103113 BFGS: 6567 21:11:29 -8888.674798 14.879868 BFGS: 6568 21:11:30 -8889.208568 14.642916 BFGS: 6569 21:11:30 -8889.758964 14.406162 BFGS: 6570 21:11:31 -8890.331452 14.151988 BFGS: 6571 21:11:31 -8890.925386 13.895370 BFGS: 6572 21:11:32 -8891.541569 13.623523 BFGS: 6573 21:11:33 -8892.183100 13.347560 BFGS: 6574 21:11:33 -8892.856562 13.049269 BFGS: 6575 21:11:34 -8893.571329 12.750862 BFGS: 6576 21:11:34 -8894.307167 12.433191 BFGS: 6577 21:11:35 -8895.097201 12.124121 BFGS: 6578 21:11:36 -8895.873518 11.802452 BFGS: 6579 21:11:36 -8896.735644 11.495447 BFGS: 6580 21:11:37 -8897.509379 11.205698 BFGS: 6581 21:11:37 -8898.381284 10.934780 BFGS: 6582 21:11:38 -8899.127858 10.685953 BFGS: 6583 21:11:38 -8899.923730 10.587244 BFGS: 6584 21:11:39 -8900.621756 10.477592 BFGS: 6585 21:11:40 -8901.319152 10.352994 BFGS: 6586 21:11:40 -8901.967375 10.215870 BFGS: 6587 21:11:41 -8902.584130 10.075262 BFGS: 6588 21:11:41 -8903.186568 9.918148 BFGS: 6589 21:11:42 -8903.730222 9.770846 BFGS: 6590 21:11:43 -8904.308197 9.591906 BFGS: 6591 21:11:43 -8904.788244 9.471440 BFGS: 6592 21:11:44 -8905.349826 9.385755 BFGS: 6593 21:11:45 -8905.781849 9.322668 BFGS: 6594 21:11:45 -8906.296420 9.250720 BFGS: 6595 21:11:46 -8906.706689 9.189767 BFGS: 6596 21:11:46 -8907.159441 9.121113 BFGS: 6597 21:11:47 -8907.558121 9.063877 BFGS: 6598 21:11:48 -8907.964213 8.993726 BFGS: 6599 21:11:48 -8908.342069 8.924439 BFGS: 6600 21:11:49 -8908.716216 8.853657 BFGS: 6601 21:11:49 -8909.074381 8.778518 BFGS: 6602 21:11:50 -8909.423511 8.698406 BFGS: 6603 21:11:51 -8909.759142 8.649938 BFGS: 6604 21:11:51 -8910.085155 8.643947 BFGS: 6605 21:11:52 -8910.399251 8.639669 BFGS: 6606 21:11:53 -8910.705653 8.628010 BFGS: 6607 21:11:53 -8911.004031 8.614445 BFGS: 6608 21:11:54 -8911.294970 8.598099 BFGS: 6609 21:11:54 -8911.581600 8.578803 BFGS: 6610 21:11:55 -8911.866917 8.553387 BFGS: 6611 21:11:56 -8912.155750 8.522622 BFGS: 6612 21:11:56 -8912.448439 8.484273 BFGS: 6613 21:11:57 -8912.751390 8.436195 BFGS: 6614 21:11:57 -8913.089566 8.389020 BFGS: 6615 21:11:58 -8913.464146 8.521258 BFGS: 6616 21:11:59 -8913.921550 8.665914 BFGS: 6617 21:11:59 -8914.512086 8.902236 BFGS: 6618 21:12:00 -8915.344527 9.089076 BFGS: 6619 21:12:01 -8916.260244 9.471929 BFGS: 6620 21:12:01 -8916.810794 9.438852 BFGS: 6621 21:12:02 -8917.362198 9.545713 BFGS: 6622 21:12:02 -8917.839972 9.491646 BFGS: 6623 21:12:03 -8918.331618 9.516057 BFGS: 6624 21:12:04 -8918.793244 9.456481 BFGS: 6625 21:12:04 -8919.259330 9.428077 BFGS: 6626 21:12:05 -8919.713700 9.353330 BFGS: 6627 21:12:05 -8920.165841 9.284438 BFGS: 6628 21:12:06 -8920.607785 9.189061 BFGS: 6629 21:12:06 -8921.042840 9.087892 BFGS: 6630 21:12:07 -8921.467567 8.971326 BFGS: 6631 21:12:08 -8921.884621 8.842373 BFGS: 6632 21:12:08 -8922.292078 8.697549 BFGS: 6633 21:12:09 -8922.685618 8.542819 BFGS: 6634 21:12:09 -8923.068810 8.371554 BFGS: 6635 21:12:10 -8923.439357 8.190384 BFGS: 6636 21:12:11 -8923.797428 8.000641 BFGS: 6637 21:12:11 -8924.146514 7.791262 BFGS: 6638 21:12:12 -8924.481877 7.576878 BFGS: 6639 21:12:12 -8924.809921 7.345374 BFGS: 6640 21:12:13 -8925.124928 7.103707 BFGS: 6641 21:12:13 -8925.438558 7.200093 BFGS: 6642 21:12:14 -8925.751030 7.539651 BFGS: 6643 21:12:15 -8926.070460 7.901527 BFGS: 6644 21:12:15 -8926.411836 8.278996 BFGS: 6645 21:12:16 -8926.796548 8.683096 BFGS: 6646 21:12:16 -8927.290151 9.134744 BFGS: 6647 21:12:17 -8927.949927 9.562257 BFGS: 6648 21:12:18 -8928.614555 9.471959 BFGS: 6649 21:12:18 -8929.196493 9.083934 BFGS: 6650 21:12:19 -8929.685097 8.621025 BFGS: 6651 21:12:19 -8930.131721 8.090574 BFGS: 6652 21:12:20 -8930.534809 7.469855 BFGS: 6653 21:12:21 -8930.882947 7.184403 BFGS: 6654 21:12:21 -8931.127298 7.049460 BFGS: 6655 21:12:22 -8931.357676 6.980747 BFGS: 6656 21:12:22 -8931.563893 6.961338 BFGS: 6657 21:12:23 -8931.756536 6.965161 BFGS: 6658 21:12:24 -8931.941111 6.987109 BFGS: 6659 21:12:24 -8932.116724 7.015553 BFGS: 6660 21:12:25 -8932.287705 7.056174 BFGS: 6661 21:12:25 -8932.452501 7.100107 BFGS: 6662 21:12:26 -8932.613903 7.147752 BFGS: 6663 21:12:27 -8932.772109 7.196333 BFGS: 6664 21:12:27 -8932.930456 7.241871 BFGS: 6665 21:12:28 -8933.091097 7.284851 BFGS: 6666 21:12:29 -8933.256368 7.318626 BFGS: 6667 21:12:29 -8933.433072 7.343136 BFGS: 6668 21:12:30 -8933.628395 7.448458 BFGS: 6669 21:12:30 -8933.848317 7.749728 BFGS: 6670 21:12:31 -8934.111387 8.107464 BFGS: 6671 21:12:32 -8934.441726 8.535077 BFGS: 6672 21:12:32 -8934.882421 9.076384 BFGS: 6673 21:12:33 -8935.547884 9.836822 BFGS: 6674 21:12:33 -8936.153909 10.049291 BFGS: 6675 21:12:34 -8936.521678 9.871681 BFGS: 6676 21:12:35 -8936.864138 9.614612 BFGS: 6677 21:12:35 -8937.203204 9.314004 BFGS: 6678 21:12:36 -8937.548663 8.985891 BFGS: 6679 21:12:37 -8937.899244 8.626087 BFGS: 6680 21:12:37 -8938.255940 8.238757 BFGS: 6681 21:12:38 -8938.617792 7.811720 BFGS: 6682 21:12:38 -8938.986168 7.344901 BFGS: 6683 21:12:39 -8939.359169 6.818731 BFGS: 6684 21:12:40 -8939.738291 6.419529 BFGS: 6685 21:12:40 -8940.120100 6.967117 BFGS: 6686 21:12:41 -8940.420818 7.565235 BFGS: 6687 21:12:41 -8940.704286 8.039266 BFGS: 6688 21:12:42 -8940.944431 8.369925 BFGS: 6689 21:12:43 -8941.176479 8.641109 BFGS: 6690 21:12:43 -8941.410076 8.914051 BFGS: 6691 21:12:44 -8941.669391 9.223625 BFGS: 6692 21:12:45 -8941.927421 9.518337 BFGS: 6693 21:12:45 -8942.184810 9.652723 BFGS: 6694 21:12:46 -8942.396966 9.713690 BFGS: 6695 21:12:46 -8942.590720 9.730751 BFGS: 6696 21:12:47 -8942.784039 9.737240 BFGS: 6697 21:12:48 -8942.971969 9.726758 BFGS: 6698 21:12:48 -8943.159038 9.710682 BFGS: 6699 21:12:49 -8943.345873 9.682316 BFGS: 6700 21:12:49 -8943.531599 9.651839 BFGS: 6701 21:12:50 -8943.716391 9.612713 BFGS: 6702 21:12:51 -8943.902089 9.569520 BFGS: 6703 21:12:51 -8944.087650 9.517755 BFGS: 6704 21:12:52 -8944.271563 9.461192 BFGS: 6705 21:12:52 -8944.455685 9.396551 BFGS: 6706 21:12:53 -8944.639569 9.326851 BFGS: 6707 21:12:54 -8944.824209 9.248063 BFGS: 6708 21:12:54 -8945.008976 9.162697 BFGS: 6709 21:12:55 -8945.193365 9.068234 BFGS: 6710 21:12:56 -8945.374919 8.967388 BFGS: 6711 21:12:56 -8945.555106 8.857376 BFGS: 6712 21:12:57 -8945.732227 8.739701 BFGS: 6713 21:12:57 -8945.909180 8.611432 BFGS: 6714 21:12:58 -8946.083291 8.474339 BFGS: 6715 21:12:59 -8946.258820 8.324757 BFGS: 6716 21:12:59 -8946.435262 8.163090 BFGS: 6717 21:13:00 -8946.613767 7.987876 BFGS: 6718 21:13:00 -8946.801506 7.790929 BFGS: 6719 21:13:01 -8947.005267 7.565334 BFGS: 6720 21:13:02 -8947.236813 7.299221 BFGS: 6721 21:13:02 -8947.533815 6.941450 BFGS: 6722 21:13:03 -8947.739055 6.816772 BFGS: 6723 21:13:03 -8947.919301 6.790461 BFGS: 6724 21:13:04 -8948.100525 6.819033 BFGS: 6725 21:13:05 -8948.275381 6.863315 BFGS: 6726 21:13:05 -8948.455513 6.932549 BFGS: 6727 21:13:06 -8948.631636 6.998965 BFGS: 6728 21:13:07 -8948.814440 7.079566 BFGS: 6729 21:13:07 -8948.996210 7.150911 BFGS: 6730 21:13:08 -8949.185139 7.228239 BFGS: 6731 21:13:08 -8949.376958 7.297535 BFGS: 6732 21:13:09 -8949.582577 7.363024 BFGS: 6733 21:13:10 -8949.791726 7.403450 BFGS: 6734 21:13:10 -8949.967571 7.397790 BFGS: 6735 21:13:11 -8950.097594 7.344203 BFGS: 6736 21:13:12 -8950.209230 7.265397 BFGS: 6737 21:13:12 -8950.316582 7.158992 BFGS: 6738 21:13:13 -8950.418502 7.037025 BFGS: 6739 21:13:13 -8950.520082 6.887004 BFGS: 6740 21:13:14 -8950.619267 6.718075 BFGS: 6741 21:13:15 -8950.722286 6.513442 BFGS: 6742 21:13:15 -8950.830350 6.274771 BFGS: 6743 21:13:16 -8950.952426 5.977717 BFGS: 6744 21:13:16 -8951.097035 5.608639 BFGS: 6745 21:13:17 -8951.295316 5.094022 BFGS: 6746 21:13:18 -8951.602858 4.532950 BFGS: 6747 21:13:18 -8951.980481 4.284650 BFGS: 6748 21:13:19 -8952.285859 4.192844 BFGS: 6749 21:13:20 -8952.484320 4.029476 BFGS: 6750 21:13:20 -8952.663238 3.864567 BFGS: 6751 21:13:21 -8952.816209 3.855283 BFGS: 6752 21:13:21 -8952.961170 3.854156 BFGS: 6753 21:13:22 -8953.084872 3.842716 BFGS: 6754 21:13:23 -8953.208739 3.802209 BFGS: 6755 21:13:23 -8953.321409 3.756763 BFGS: 6756 21:13:24 -8953.422718 3.664033 BFGS: 6757 21:13:24 -8953.557635 3.607674 BFGS: 6758 21:13:25 -8953.632150 3.557389 BFGS: 6759 21:13:26 -8953.699393 3.779906 BFGS: 6760 21:13:26 -8953.743655 4.027840 BFGS: 6761 21:13:27 -8953.773513 4.196160 BFGS: 6762 21:13:28 -8953.797941 4.292067 BFGS: 6763 21:13:28 -8953.833576 4.318721 BFGS: 6764 21:13:29 -8953.854071 4.242998 BFGS: 6765 21:13:29 -8953.865896 4.180945 BFGS: 6766 21:13:30 -8953.876120 4.125153 BFGS: 6767 21:13:31 -8953.892211 4.135290 BFGS: 6768 21:13:31 -8953.915228 4.201946 BFGS: 6769 21:13:32 -8953.938753 4.333175 BFGS: 6770 21:13:32 -8953.957104 4.395148 BFGS: 6771 21:13:33 -8953.972718 4.404896 BFGS: 6772 21:13:34 -8953.990117 4.345743 BFGS: 6773 21:13:34 -8954.011708 4.225649 BFGS: 6774 21:13:35 -8954.034233 4.095766 BFGS: 6775 21:13:36 -8954.059397 3.973801 BFGS: 6776 21:13:36 -8954.093367 4.024867 BFGS: 6777 21:13:37 -8954.148491 4.116581 BFGS: 6778 21:13:37 -8954.229561 4.212387 BFGS: 6779 21:13:38 -8954.319143 4.203926 BFGS: 6780 21:13:39 -8954.418404 4.246069 BFGS: 6781 21:13:39 -8954.523742 4.300957 BFGS: 6782 21:13:40 -8954.636031 4.302871 BFGS: 6783 21:13:40 -8954.756056 4.255344 BFGS: 6784 21:13:41 -8954.883189 4.157278 BFGS: 6785 21:13:42 -8955.013691 4.010609 BFGS: 6786 21:13:42 -8955.146827 3.811364 BFGS: 6787 21:13:43 -8955.277945 3.541937 BFGS: 6788 21:13:44 -8955.397557 3.283883 BFGS: 6789 21:13:44 -8955.482398 3.107197 BFGS: 6790 21:13:45 -8955.520070 3.085901 BFGS: 6791 21:13:46 -8955.567321 3.049162 BFGS: 6792 21:13:46 -8955.583075 3.069725 BFGS: 6793 21:13:47 -8955.597812 3.156527 BFGS: 6794 21:13:47 -8955.613774 3.210332 BFGS: 6795 21:13:48 -8955.632199 3.320921 BFGS: 6796 21:13:49 -8955.647556 3.384102 BFGS: 6797 21:13:49 -8955.662343 3.293204 BFGS: 6798 21:13:50 -8955.683013 3.117267 BFGS: 6799 21:13:50 -8955.718971 2.916741 BFGS: 6800 21:13:51 -8955.777781 3.010066 BFGS: 6801 21:13:52 -8955.860570 3.176965 BFGS: 6802 21:13:52 -8955.962372 3.349147 BFGS: 6803 21:13:53 -8956.075093 3.601803 BFGS: 6804 21:13:53 -8956.187253 3.929773 BFGS: 6805 21:13:54 -8956.286479 4.239150 BFGS: 6806 21:13:55 -8956.364308 4.262756 BFGS: 6807 21:13:55 -8956.429239 4.065676 BFGS: 6808 21:13:56 -8956.487113 3.722416 BFGS: 6809 21:13:57 -8956.534409 3.449740 BFGS: 6810 21:13:57 -8956.570525 3.282475 BFGS: 6811 21:13:58 -8956.604648 3.345434 BFGS: 6812 21:13:58 -8956.631062 3.557950 BFGS: 6813 21:13:59 -8956.654659 3.757107 BFGS: 6814 21:14:00 -8956.673652 3.878301 BFGS: 6815 21:14:00 -8956.692028 3.923384 BFGS: 6816 21:14:01 -8956.712842 3.952065 BFGS: 6817 21:14:01 -8956.734683 3.962266 BFGS: 6818 21:14:02 -8956.752426 3.995454 BFGS: 6819 21:14:03 -8956.765449 4.018652 BFGS: 6820 21:14:03 -8956.776197 4.035149 BFGS: 6821 21:14:04 -8956.786810 4.006095 BFGS: 6822 21:14:05 -8956.797703 3.945430 BFGS: 6823 21:14:05 -8956.808872 3.835958 BFGS: 6824 21:14:06 -8956.822689 3.951301 BFGS: 6825 21:14:06 -8956.841529 4.043913 BFGS: 6826 21:14:07 -8956.870320 4.117150 BFGS: 6827 21:14:08 -8956.911961 4.146746 BFGS: 6828 21:14:08 -8956.973290 4.097976 BFGS: 6829 21:14:09 -8957.062950 3.930926 BFGS: 6830 21:14:09 -8957.194454 3.961855 BFGS: 6831 21:14:10 -8957.325251 3.991352 BFGS: 6832 21:14:11 -8957.464400 3.992276 BFGS: 6833 21:14:11 -8957.611863 3.969108 BFGS: 6834 21:14:12 -8957.767548 3.927256 BFGS: 6835 21:14:13 -8957.927852 3.867606 BFGS: 6836 21:14:13 -8958.095036 3.790769 BFGS: 6837 21:14:14 -8958.266327 3.724142 BFGS: 6838 21:14:14 -8958.443420 3.660619 BFGS: 6839 21:14:15 -8958.622270 3.561819 BFGS: 6840 21:14:16 -8958.805967 3.429977 BFGS: 6841 21:14:16 -8958.990741 3.270531 BFGS: 6842 21:14:17 -8959.174655 3.086501 BFGS: 6843 21:14:18 -8959.362494 2.872528 BFGS: 6844 21:14:18 -8959.546076 2.650294 BFGS: 6845 21:14:19 -8959.728432 2.415249 BFGS: 6846 21:14:19 -8959.912127 2.272803 BFGS: 6847 21:14:20 -8960.081455 2.658005 BFGS: 6848 21:14:21 -8960.203700 3.053808 BFGS: 6849 21:14:21 -8960.301681 3.180293 BFGS: 6850 21:14:22 -8960.389362 3.026201 BFGS: 6851 21:14:22 -8960.448102 2.676035 BFGS: 6852 21:14:23 -8960.459035 2.427860 BFGS: 6853 21:14:24 -8960.465615 2.307289 BFGS: 6854 21:14:24 -8960.472658 2.168663 BFGS: 6855 21:14:25 -8960.476914 2.100783 BFGS: 6856 21:14:25 -8960.480353 2.100823 BFGS: 6857 21:14:26 -8960.482591 2.079562 BFGS: 6858 21:14:27 -8960.485187 2.117138 BFGS: 6859 21:14:27 -8960.487723 2.144354 BFGS: 6860 21:14:28 -8960.490309 2.149755 BFGS: 6861 21:14:28 -8960.492402 2.131674 BFGS: 6862 21:14:29 -8960.494851 2.096854 BFGS: 6863 21:14:30 -8960.497874 2.055926 BFGS: 6864 21:14:30 -8960.502994 2.025386 BFGS: 6865 21:14:31 -8960.510569 2.037364 BFGS: 6866 21:14:32 -8960.523808 2.088676 BFGS: 6867 21:14:32 -8960.543820 2.143311 BFGS: 6868 21:14:33 -8960.577390 2.203845 BFGS: 6869 21:14:33 -8960.624059 2.295676 BFGS: 6870 21:14:34 -8960.687583 2.474078 BFGS: 6871 21:14:35 -8960.764943 2.680795 BFGS: 6872 21:14:35 -8960.853025 2.859599 BFGS: 6873 21:14:36 -8960.930846 2.877961 BFGS: 6874 21:14:36 -8961.007708 2.945825 BFGS: 6875 21:14:37 -8961.064147 2.932630 BFGS: 6876 21:14:38 -8961.092112 2.820971 BFGS: 6877 21:14:38 -8961.111721 2.676418 BFGS: 6878 21:14:39 -8961.119372 2.597591 BFGS: 6879 21:14:39 -8961.123995 2.557554 BFGS: 6880 21:14:40 -8961.126651 2.535682 BFGS: 6881 21:14:41 -8961.128570 2.518372 BFGS: 6882 21:14:41 -8961.129800 2.494499 BFGS: 6883 21:14:42 -8961.130881 2.463673 BFGS: 6884 21:14:43 -8961.131582 2.437371 BFGS: 6885 21:14:43 -8961.132310 2.404492 BFGS: 6886 21:14:44 -8961.132670 2.395772 BFGS: 6887 21:14:44 -8961.133031 2.385549 BFGS: 6888 21:14:45 -8961.133148 2.388736 BFGS: 6889 21:14:46 -8961.133362 2.394393 BFGS: 6890 21:14:46 -8961.133402 2.393151 BFGS: 6891 21:14:47 -8961.133449 2.387167 BFGS: 6892 21:14:47 -8961.133483 2.381418 BFGS: 6893 21:14:48 -8961.133514 2.376910 BFGS: 6894 21:14:49 -8961.133565 2.372525 BFGS: 6895 21:14:49 -8961.133661 2.367873 BFGS: 6896 21:14:50 -8961.133867 2.362979 BFGS: 6897 21:14:50 -8961.134314 2.358497 BFGS: 6898 21:14:51 -8961.135309 2.356313 BFGS: 6899 21:14:52 -8961.137523 2.360402 BFGS: 6900 21:14:52 -8961.142448 2.414139 BFGS: 6901 21:14:53 -8961.153348 2.570815 BFGS: 6902 21:14:53 -8961.177346 2.771958 BFGS: 6903 21:14:54 -8961.229699 2.989010 BFGS: 6904 21:14:55 -8961.323718 3.116744 BFGS: 6905 21:14:55 -8961.444411 3.119297 BFGS: 6906 21:14:56 -8961.590757 3.042945 BFGS: 6907 21:14:57 -8961.753223 3.002367 BFGS: 6908 21:14:57 -8961.928193 2.901348 BFGS: 6909 21:14:58 -8962.107510 2.746389 BFGS: 6910 21:14:58 -8962.285723 2.539428 BFGS: 6911 21:14:59 -8962.461987 2.285828 BFGS: 6912 21:15:00 -8962.630951 1.989789 BFGS: 6913 21:15:00 -8962.787399 1.723691 BFGS: 6914 21:15:01 -8962.927297 1.572164 BFGS: 6915 21:15:01 -8963.049360 1.424422 BFGS: 6916 21:15:02 -8963.147206 1.268626 BFGS: 6917 21:15:03 -8963.221754 1.306596 BFGS: 6918 21:15:03 -8963.268334 1.357534 BFGS: 6919 21:15:04 -8963.285176 1.394785 BFGS: 6920 21:15:04 -8963.292111 1.375602 BFGS: 6921 21:15:05 -8963.306664 1.308235 BFGS: 6922 21:15:06 -8963.312039 1.252494 BFGS: 6923 21:15:06 -8963.316015 1.220057 BFGS: 6924 21:15:07 -8963.318290 1.229261 BFGS: 6925 21:15:07 -8963.320461 1.342880 BFGS: 6926 21:15:08 -8963.321709 1.423928 BFGS: 6927 21:15:09 -8963.322469 1.483136 BFGS: 6928 21:15:09 -8963.322846 1.510769 BFGS: 6929 21:15:10 -8963.323078 1.533066 BFGS: 6930 21:15:10 -8963.323191 1.542844 BFGS: 6931 21:15:11 -8963.323318 1.554786 BFGS: 6932 21:15:12 -8963.323357 1.553928 BFGS: 6933 21:15:12 -8963.323389 1.550664 BFGS: 6934 21:15:13 -8963.323401 1.547434 BFGS: 6935 21:15:13 -8963.323413 1.543278 BFGS: 6936 21:15:14 -8963.323417 1.541720 BFGS: 6937 21:15:15 -8963.323420 1.541112 BFGS: 6938 21:15:15 -8963.323421 1.541203 BFGS: 6939 21:15:16 -8963.323422 1.542045 BFGS: 6940 21:15:16 -8963.323423 1.542356 BFGS: 6941 21:15:17 -8963.323423 1.542932 BFGS: 6942 21:15:18 -8963.323423 1.542964 BFGS: 6943 21:15:18 -8963.323423 1.543075 BFGS: 6944 21:15:19 -8963.323423 1.543030 BFGS: 6945 21:15:20 -8963.323423 1.542872 BFGS: 6946 21:15:20 -8963.323423 1.542651 BFGS: 6947 21:15:21 -8963.323424 1.542320 BFGS: 6948 21:15:21 -8963.323424 1.541910 BFGS: 6949 21:15:22 -8963.323426 1.541462 BFGS: 6950 21:15:23 -8963.323429 1.541103 BFGS: 6951 21:15:23 -8963.323436 1.541129 BFGS: 6952 21:15:24 -8963.323453 1.542050 BFGS: 6953 21:15:24 -8963.323494 1.544780 BFGS: 6954 21:15:25 -8963.323591 1.550749 BFGS: 6955 21:15:26 -8963.323825 1.562129 BFGS: 6956 21:15:26 -8963.324390 1.581881 BFGS: 6957 21:15:27 -8963.325753 1.613580 BFGS: 6958 21:15:27 -8963.329041 1.660360 BFGS: 6959 21:15:28 -8963.336929 1.722031 BFGS: 6960 21:15:29 -8963.355664 1.787787 BFGS: 6961 21:15:29 -8963.399000 1.848516 BFGS: 6962 21:15:30 -8963.465853 1.942292 BFGS: 6963 21:15:30 -8963.546064 1.923841 BFGS: 6964 21:15:31 -8963.636988 1.836187 BFGS: 6965 21:15:32 -8963.733273 1.765384 BFGS: 6966 21:15:32 -8963.835278 1.734563 BFGS: 6967 21:15:33 -8963.938361 1.604698 BFGS: 6968 21:15:33 -8964.032133 1.393168 BFGS: 6969 21:15:34 -8964.113363 1.088698 BFGS: 6970 21:15:35 -8964.173419 0.659953 BFGS: 6971 21:15:35 -8964.199699 0.495782 BFGS: 6972 21:15:36 -8964.200721 0.480271 BFGS: 6973 21:15:36 -8964.201513 0.451423 BFGS: 6974 21:15:37 -8964.201543 0.455326 BFGS: 6975 21:15:38 -8964.201560 0.457804 BFGS: 6976 21:15:38 -8964.201568 0.460469 BFGS: 6977 21:15:39 -8964.201574 0.462715 BFGS: 6978 21:15:39 -8964.201577 0.464044 BFGS: 6979 21:15:40 -8964.201578 0.464958 BFGS: 6980 21:15:41 -8964.201579 0.465270 BFGS: 6981 21:15:41 -8964.201579 0.465542 BFGS: 6982 21:15:42 -8964.201579 0.465548 BFGS: 6983 21:15:43 -8964.201579 0.465537 BFGS: 6984 21:15:43 -8964.201579 0.465538 BFGS: 6985 21:15:44 -8964.201579 0.465534 BFGS: 6986 21:15:44 -8964.201579 0.465525 BFGS: 6987 21:15:45 -8964.201579 0.465488 BFGS: 6988 21:15:46 -8964.201579 0.465414 BFGS: 6989 21:15:46 -8964.201579 0.465264 BFGS: 6990 21:15:47 -8964.201580 0.464999 BFGS: 6991 21:15:47 -8964.201580 0.464539 BFGS: 6992 21:15:48 -8964.201582 0.463765 BFGS: 6993 21:15:49 -8964.201585 0.462493 BFGS: 6994 21:15:49 -8964.201594 0.460414 BFGS: 6995 21:15:50 -8964.201616 0.457060 BFGS: 6996 21:15:50 -8964.201671 0.451654 BFGS: 6997 21:15:51 -8964.201810 0.442961 BFGS: 6998 21:15:52 -8964.202157 0.428907 BFGS: 6999 21:15:52 -8964.203026 0.406049 BFGS: 7000 21:15:53 -8964.205178 0.473512 BFGS: 7001 21:15:53 -8964.210386 0.614275 BFGS: 7002 21:15:54 -8964.222371 0.821210 BFGS: 7003 21:15:55 -8964.243107 1.000025 BFGS: 7004 21:15:55 -8964.267471 1.013784 BFGS: 7005 21:15:56 -8964.292945 0.836260 BFGS: 7006 21:15:57 -8964.310101 0.420856 BFGS: 7007 21:15:57 -8964.312388 0.343021 BFGS: 7008 21:15:58 -8964.313001 0.306316 BFGS: 7009 21:15:58 -8964.313079 0.299499 BFGS: 7010 21:15:59 -8964.313126 0.296590 BFGS: 7011 21:16:00 -8964.313146 0.295943 BFGS: 7012 21:16:00 -8964.313156 0.295677 BFGS: 7013 21:16:01 -8964.313160 0.295344 BFGS: 7014 21:16:02 -8964.313164 0.294088 BFGS: 7015 21:16:02 -8964.313166 0.293248 BFGS: 7016 21:16:03 -8964.313175 0.290353 BFGS: 7017 21:16:03 -8964.313189 0.286967 BFGS: 7018 21:16:04 -8964.313226 0.280744 BFGS: 7019 21:16:05 -8964.313315 0.271401 BFGS: 7020 21:16:05 -8964.313546 0.256628 BFGS: 7021 21:16:06 -8964.314126 0.252970 BFGS: 7022 21:16:06 -8964.315573 0.257866 BFGS: 7023 21:16:07 -8964.318976 0.270992 BFGS: 7024 21:16:08 -8964.325994 0.304452 BFGS: 7025 21:16:08 -8964.336110 0.372912 BFGS: 7026 21:16:09 -8964.345166 0.275612 BFGS: 7027 21:16:10 -8964.348208 0.104799 BFGS: 7028 21:16:10 -8964.348595 0.020257 BFGS: 7029 21:16:11 -8964.348623 0.006521 BFGS: 7030 21:16:11 -8964.348627 0.003308 BFGS: 7031 21:16:12 -8964.348628 0.000616 BFGS: 7032 21:16:13 -8964.348628 0.000352 BFGS: 7033 21:16:13 -8964.348628 0.000115 BFGS: 7034 21:16:14 -8964.348628 0.000054 BFGS: 7035 21:16:15 -8964.348628 0.000006 BFGS: 7036 21:16:15 -8964.348628 0.000003 BFGS: 7037 21:16:16 -8964.348628 0.000001 BFGS: 7038 21:16:17 -8964.348628 0.000000 BFGS: 7039 21:16:17 -8964.348628 0.000000 BFGS: 7040 21:16:18 -8964.348628 0.000000 BFGS: 7041 21:16:18 -8964.348628 0.000000 BFGS: 7042 21:16:19 -8964.348628 0.000000 BFGS: 7043 21:16:20 -8964.348628 0.000000 Minimization converged after 7043 steps. Maximum force component: 1.3537760597650063e-08 eV/Angstrom Maximum stress component: 1.1070055817626948e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', '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', '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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.81118406e-01 5.07675143e-03 2.62716030e-01] [8.18881594e-01 5.07675143e-03 2.37283970e-01] [6.81118406e-01 5.05076751e-01 2.62716030e-01] [3.18881594e-01 5.05076751e-01 2.37283970e-01] [8.18881594e-01 9.94923249e-01 7.37283970e-01] [1.81118406e-01 9.94923249e-01 7.62716030e-01] [3.18881594e-01 4.94923249e-01 7.37283970e-01] [6.81118406e-01 4.94923249e-01 7.62716030e-01] [3.92972553e-01 4.56828034e-01 4.13118628e-01] [6.07027447e-01 4.56828034e-01 8.68813725e-02] [8.92972553e-01 9.56828034e-01 4.13118628e-01] [1.07027447e-01 9.56828034e-01 8.68813725e-02] [6.07027447e-01 5.43171966e-01 5.86881372e-01] [3.92972553e-01 5.43171966e-01 9.13118628e-01] [1.07027447e-01 4.31719660e-02 5.86881372e-01] [8.92972553e-01 4.31719660e-02 9.13118628e-01] [3.23931600e-01 7.88923968e-01 3.97398454e-01] [6.76068400e-01 7.88923968e-01 1.02601546e-01] [8.23931600e-01 2.88923968e-01 3.97398454e-01] [1.76068400e-01 2.88923968e-01 1.02601546e-01] [6.76068400e-01 2.11076032e-01 6.02601546e-01] [3.23931600e-01 2.11076032e-01 8.97398454e-01] [1.76068400e-01 7.11076032e-01 6.02601546e-01] [8.23931600e-01 7.11076032e-01 8.97398454e-01] [2.32018348e-01 6.94712913e-01 4.36293161e-01] [7.67981652e-01 6.94712913e-01 6.37068390e-02] [7.32018348e-01 1.94712913e-01 4.36293161e-01] [2.67981652e-01 1.94712913e-01 6.37068390e-02] [7.67981652e-01 3.05287087e-01 5.63706839e-01] [2.32018348e-01 3.05287087e-01 9.36293161e-01] [2.67981652e-01 8.05287087e-01 5.63706839e-01] [7.32018348e-01 8.05287087e-01 9.36293161e-01] [3.57762186e-01 3.01083212e-01 6.47682825e-01] [6.42237814e-01 3.01083212e-01 8.52317175e-01] [8.57762186e-01 8.01083212e-01 6.47682825e-01] [1.42237814e-01 8.01083212e-01 8.52317175e-01] [6.42237814e-01 6.98916788e-01 3.52317175e-01] [3.57762186e-01 6.98916788e-01 1.47682825e-01] [1.42237814e-01 1.98916788e-01 3.52317175e-01] [8.57762186e-01 1.98916788e-01 1.47682825e-01] [3.92630714e-01 7.82883979e-03 5.62021579e-01] [6.07369286e-01 7.82883979e-03 9.37978421e-01] [8.92630714e-01 5.07828840e-01 5.62021579e-01] [1.07369286e-01 5.07828840e-01 9.37978421e-01] [6.07369286e-01 9.92171160e-01 4.37978421e-01] [3.92630714e-01 9.92171160e-01 6.20215791e-02] [1.07369286e-01 4.92171160e-01 4.37978421e-01] [8.92630714e-01 4.92171160e-01 6.20215791e-02] [2.54270163e-01 1.94632490e-01 4.32101559e-01] [7.45729837e-01 1.94632490e-01 6.78984409e-02] [7.54270163e-01 6.94632490e-01 4.32101559e-01] [2.45729837e-01 6.94632490e-01 6.78984409e-02] [7.45729837e-01 8.05367510e-01 5.67898441e-01] [2.54270163e-01 8.05367510e-01 9.32101559e-01] [2.45729837e-01 3.05367510e-01 5.67898441e-01] [7.54270163e-01 3.05367510e-01 9.32101559e-01] [4.38850909e-01 3.00686700e-01 5.56881204e-01] [5.61149091e-01 3.00686700e-01 9.43118796e-01] [9.38850909e-01 8.00686700e-01 5.56881204e-01] [6.11490912e-02 8.00686700e-01 9.43118796e-01] [5.61149091e-01 6.99313300e-01 4.43118796e-01] [4.38850909e-01 6.99313300e-01 5.68812038e-02] [6.11490912e-02 1.99313300e-01 4.43118796e-01] [9.38850909e-01 1.99313300e-01 5.68812038e-02] [4.72447169e-01 7.30207482e-01 6.99570003e-01] [5.27552831e-01 7.30207482e-01 8.00429997e-01] [9.72447169e-01 2.30207482e-01 6.99570003e-01] [2.75528308e-02 2.30207482e-01 8.00429997e-01] [5.27552831e-01 2.69792518e-01 3.00429997e-01] [4.72447169e-01 2.69792518e-01 1.99570003e-01] [2.75528308e-02 7.69792518e-01 3.00429997e-01] [9.72447169e-01 7.69792518e-01 1.99570003e-01] [4.30679791e-01 6.12639750e-01 5.86137382e-01] [5.69320209e-01 6.12639750e-01 9.13862618e-01] [9.30679791e-01 1.12639750e-01 5.86137382e-01] [6.93202086e-02 1.12639750e-01 9.13862618e-01] [5.69320209e-01 3.87360250e-01 4.13862618e-01] [4.30679791e-01 3.87360250e-01 8.61373817e-02] [6.93202086e-02 8.87360250e-01 4.13862618e-01] [9.30679791e-01 8.87360250e-01 8.61373817e-02] [5.68512139e-01 1.17483945e-01 7.00627319e-01] [4.31487861e-01 1.17483945e-01 7.99372681e-01] [6.85121392e-02 6.17483945e-01 7.00627319e-01] [9.31487861e-01 6.17483945e-01 7.99372681e-01] [4.31487861e-01 8.82516055e-01 2.99372681e-01] [5.68512139e-01 8.82516055e-01 2.00627319e-01] [9.31487861e-01 3.82516055e-01 2.99372681e-01] [6.85121392e-02 3.82516055e-01 2.00627319e-01] [4.89851641e-01 6.71761504e-01 6.89824544e-01] [5.10148359e-01 6.71761504e-01 8.10175456e-01] [9.89851641e-01 1.71761504e-01 6.89824544e-01] [1.01483587e-02 1.71761504e-01 8.10175456e-01] [5.10148359e-01 3.28238496e-01 3.10175456e-01] [4.89851641e-01 3.28238496e-01 1.89824544e-01] [1.01483587e-02 8.28238496e-01 3.10175456e-01] [9.89851641e-01 8.28238496e-01 1.89824544e-01] [4.83592923e-01 4.90891002e-01 7.94936732e-01] [5.16407077e-01 4.90891002e-01 7.05063268e-01] [9.83592923e-01 9.90891002e-01 7.94936732e-01] [1.64070770e-02 9.90891002e-01 7.05063268e-01] [5.16407077e-01 5.09108998e-01 2.05063268e-01] [4.83592923e-01 5.09108998e-01 2.94936732e-01] [1.64070770e-02 9.10899822e-03 2.05063268e-01] [9.83592923e-01 9.10899822e-03 2.94936732e-01] [5.49262033e-01 4.39913819e-01 8.60643409e-01] [4.50737967e-01 4.39913819e-01 6.39356591e-01] [4.92620333e-02 9.39913819e-01 8.60643409e-01] [9.50737967e-01 9.39913819e-01 6.39356591e-01] [4.50737967e-01 5.60086181e-01 1.39356591e-01] [5.49262033e-01 5.60086181e-01 3.60643409e-01] [9.50737967e-01 6.00861811e-02 1.39356591e-01] [4.92620333e-02 6.00861811e-02 3.60643409e-01] [4.89084833e-01 2.56180023e-01 7.91312101e-01] [5.10915167e-01 2.56180023e-01 7.08687899e-01] [9.89084833e-01 7.56180023e-01 7.91312101e-01] [1.09151673e-02 7.56180023e-01 7.08687899e-01] [5.10915167e-01 7.43819977e-01 2.08687899e-01] [4.89084833e-01 7.43819977e-01 2.91312101e-01] [1.09151673e-02 2.43819977e-01 2.08687899e-01] [9.89084833e-01 2.43819977e-01 2.91312101e-01] [2.02829494e-01 7.13042695e-01 1.10183477e-01] [7.97170506e-01 7.13042695e-01 3.89816523e-01] [7.02829494e-01 2.13042695e-01 1.10183477e-01] [2.97170506e-01 2.13042695e-01 3.89816523e-01] [7.97170506e-01 2.86957305e-01 8.89816523e-01] [2.02829494e-01 2.86957305e-01 6.10183477e-01] [2.97170506e-01 7.86957305e-01 8.89816523e-01] [7.02829494e-01 7.86957305e-01 6.10183477e-01] [4.51828551e-01 6.44838848e-01 5.41176841e-01] [5.48171449e-01 6.44838848e-01 9.58823159e-01] [9.51828551e-01 1.44838848e-01 5.41176841e-01] [4.81714489e-02 1.44838848e-01 9.58823159e-01] [5.48171449e-01 3.55161152e-01 4.58823159e-01] [4.51828551e-01 3.55161152e-01 4.11768407e-02] [4.81714489e-02 8.55161152e-01 4.58823159e-01] [9.51828551e-01 8.55161152e-01 4.11768407e-02] [5.34310088e-01 8.06698695e-01 6.93816726e-01] [4.65689912e-01 8.06698695e-01 8.06183274e-01] [3.43100878e-02 3.06698695e-01 6.93816726e-01] [9.65689912e-01 3.06698695e-01 8.06183274e-01] [4.65689912e-01 1.93301305e-01 3.06183274e-01] [5.34310088e-01 1.93301305e-01 1.93816726e-01] [9.65689912e-01 6.93301305e-01 3.06183274e-01] [3.43100878e-02 6.93301305e-01 1.93816726e-01] [2.31416177e-03 7.48518294e-01 9.09422047e-03] [9.97685838e-01 7.48518294e-01 4.90905780e-01] [5.02314162e-01 2.48518294e-01 9.09422047e-03] [4.97685838e-01 2.48518294e-01 4.90905780e-01] [9.97685838e-01 2.51481706e-01 9.90905780e-01] [2.31416177e-03 2.51481706e-01 5.09094220e-01] [4.97685838e-01 7.51481706e-01 9.90905780e-01] [5.02314162e-01 7.51481706e-01 5.09094220e-01] [2.61152300e-01 2.79581216e-01 2.86747320e-01] [7.38847700e-01 2.79581216e-01 2.13252680e-01] [7.61152300e-01 7.79581216e-01 2.86747320e-01] [2.38847700e-01 7.79581216e-01 2.13252680e-01] [7.38847700e-01 7.20418784e-01 7.13252680e-01] [2.61152300e-01 7.20418784e-01 7.86747320e-01] [2.38847700e-01 2.20418784e-01 7.13252680e-01] [7.61152300e-01 2.20418784e-01 7.86747320e-01] [4.80662778e-02 4.61982284e-01 9.87886167e-01] [9.51933722e-01 4.61982284e-01 5.12113833e-01] [5.48066278e-01 9.61982284e-01 9.87886167e-01] [4.51933722e-01 9.61982284e-01 5.12113833e-01] [9.51933722e-01 5.38017716e-01 1.21138325e-02] [4.80662778e-02 5.38017716e-01 4.87886167e-01] [4.51933722e-01 3.80177164e-02 1.21138325e-02] [5.48066278e-01 3.80177164e-02 4.87886167e-01] [8.41309462e-01 5.00521322e-01 3.01787738e-01] [1.58690538e-01 5.00521322e-01 1.98212262e-01] [3.41309462e-01 5.21322160e-04 3.01787738e-01] [6.58690538e-01 5.21322160e-04 1.98212262e-01] [1.58690538e-01 4.99478678e-01 6.98212262e-01] [8.41309462e-01 4.99478678e-01 8.01787738e-01] [6.58690538e-01 9.99478678e-01 6.98212262e-01] [3.41309462e-01 9.99478678e-01 8.01787738e-01] [4.17962385e-01 9.40004200e-01 6.71940511e-01] [5.82037615e-01 9.40004200e-01 8.28059489e-01] [9.17962385e-01 4.40004200e-01 6.71940511e-01] [8.20376146e-02 4.40004200e-01 8.28059489e-01] [5.82037615e-01 5.99958000e-02 3.28059489e-01] [4.17962385e-01 5.99958000e-02 1.71940511e-01] [8.20376146e-02 5.59995800e-01 3.28059489e-01] [9.17962385e-01 5.59995800e-01 1.71940511e-01] [4.27597832e-01 4.93880253e-01 8.16244984e-01] [5.72402168e-01 4.93880253e-01 6.83755016e-01] [9.27597832e-01 9.93880253e-01 8.16244984e-01] [7.24021677e-02 9.93880253e-01 6.83755016e-01] [5.72402168e-01 5.06119747e-01 1.83755016e-01] [4.27597832e-01 5.06119747e-01 3.16244984e-01] [7.24021677e-02 6.11974705e-03 1.83755016e-01] [9.27597832e-01 6.11974705e-03 3.16244984e-01] [3.09929022e-01 5.07856252e-01 4.46541055e-01] [6.90070978e-01 5.07856252e-01 5.34589448e-02] [8.09929022e-01 7.85625227e-03 4.46541055e-01] [1.90070978e-01 7.85625227e-03 5.34589448e-02] [6.90070978e-01 4.92143748e-01 5.53458945e-01] [3.09929022e-01 4.92143748e-01 9.46541055e-01] [1.90070978e-01 9.92143748e-01 5.53458945e-01] [8.09929022e-01 9.92143748e-01 9.46541055e-01] [3.75032139e-01 9.71535506e-01 7.74224897e-01] [6.24967861e-01 9.71535506e-01 7.25775103e-01] [8.75032139e-01 4.71535506e-01 7.74224897e-01] [1.24967861e-01 4.71535506e-01 7.25775103e-01] [6.24967861e-01 2.84644940e-02 2.25775103e-01] [3.75032139e-01 2.84644940e-02 2.74224897e-01] [1.24967861e-01 5.28464494e-01 2.25775103e-01] [8.75032139e-01 5.28464494e-01 2.74224897e-01] [5.77866627e-01 4.50191873e-01 8.38444192e-01] [4.22133373e-01 4.50191873e-01 6.61555808e-01] [7.78666273e-02 9.50191873e-01 8.38444192e-01] [9.22133373e-01 9.50191873e-01 6.61555808e-01] [4.22133373e-01 5.49808127e-01 1.61555808e-01] [5.77866627e-01 5.49808127e-01 3.38444192e-01] [9.22133373e-01 4.98081265e-02 1.61555808e-01] [7.78666273e-02 4.98081265e-02 3.38444192e-01]] cellpar = Cell([[23.741490790019068, -3.404478494119167e-16, 3.9586108737449734], [-1.16464666504269e-16, 2.4666053282941585, -2.5313497185697667e-16], [-17.03726089539694, -4.683315415738721e-16, 2.1051841520066326]]) forces = [[ 3.09478196e-09 1.64928123e-09 -4.71749556e-09] [-3.09478196e-09 1.64928123e-09 4.71749556e-09] [ 3.09478196e-09 1.64928123e-09 -4.71749556e-09] [-3.09478196e-09 1.64928123e-09 4.71749556e-09] [-3.09478196e-09 -1.64928123e-09 4.71749556e-09] [ 3.09478196e-09 -1.64928123e-09 -4.71749556e-09] [-3.09478196e-09 -1.64928123e-09 4.71749556e-09] [ 3.09478196e-09 -1.64928123e-09 -4.71749556e-09] [ 4.99048220e-09 -7.21539344e-09 3.39127166e-09] [-4.99048220e-09 -7.21539344e-09 -3.39127166e-09] [ 4.99048220e-09 -7.21539344e-09 3.39127166e-09] [-4.99048220e-09 -7.21539344e-09 -3.39127166e-09] [-4.99048220e-09 7.21539344e-09 -3.39127166e-09] [ 4.99048220e-09 7.21539344e-09 3.39127166e-09] [-4.99048220e-09 7.21539344e-09 -3.39127166e-09] [ 4.99048220e-09 7.21539344e-09 3.39127166e-09] [-1.27869211e-08 3.58670959e-09 1.22714701e-08] [ 1.27869211e-08 3.58670959e-09 -1.22714701e-08] [-1.27869211e-08 3.58670959e-09 1.22714701e-08] [ 1.27869211e-08 3.58670959e-09 -1.22714701e-08] [ 1.27869211e-08 -3.58670959e-09 -1.22714701e-08] [-1.27869211e-08 -3.58670959e-09 1.22714701e-08] [ 1.27869211e-08 -3.58670959e-09 -1.22714701e-08] [-1.27869211e-08 -3.58670959e-09 1.22714701e-08] [-2.90970773e-09 6.40275630e-10 5.67625905e-10] [ 2.90970773e-09 6.40275630e-10 -5.67625905e-10] [-2.90970773e-09 6.40275630e-10 5.67625905e-10] [ 2.90970773e-09 6.40275630e-10 -5.67625905e-10] [ 2.90970773e-09 -6.40275630e-10 -5.67625905e-10] [-2.90970773e-09 -6.40275630e-10 5.67625905e-10] [ 2.90970773e-09 -6.40275630e-10 -5.67625905e-10] [-2.90970773e-09 -6.40275630e-10 5.67625905e-10] [ 1.55064230e-09 6.64010787e-10 -1.17250552e-09] [-1.55064230e-09 6.64010787e-10 1.17250552e-09] [ 1.55064230e-09 6.64010787e-10 -1.17250552e-09] [-1.55064230e-09 6.64010787e-10 1.17250552e-09] [-1.55064230e-09 -6.64010787e-10 1.17250552e-09] [ 1.55064230e-09 -6.64010787e-10 -1.17250552e-09] [-1.55064230e-09 -6.64010787e-10 1.17250552e-09] [ 1.55064230e-09 -6.64010787e-10 -1.17250552e-09] [ 9.60771771e-09 -8.39973486e-09 6.55962534e-09] [-9.60771771e-09 -8.39973486e-09 -6.55962534e-09] [ 9.60771771e-09 -8.39973486e-09 6.55962534e-09] [-9.60771771e-09 -8.39973486e-09 -6.55962534e-09] [-9.60771771e-09 8.39973486e-09 -6.55962534e-09] [ 9.60771771e-09 8.39973486e-09 6.55962534e-09] [-9.60771771e-09 8.39973486e-09 -6.55962534e-09] [ 9.60771771e-09 8.39973486e-09 6.55962534e-09] [-5.89075220e-09 -4.10422990e-09 -6.86190472e-10] [ 5.89075220e-09 -4.10422990e-09 6.86190472e-10] [-5.89075220e-09 -4.10422990e-09 -6.86190472e-10] [ 5.89075220e-09 -4.10422990e-09 6.86190472e-10] [ 5.89075220e-09 4.10422990e-09 6.86190472e-10] [-5.89075220e-09 4.10422990e-09 -6.86190472e-10] [ 5.89075220e-09 4.10422990e-09 6.86190472e-10] [-5.89075220e-09 4.10422990e-09 -6.86190472e-10] [-3.64849151e-09 5.24868306e-09 -6.48494490e-09] [ 3.64849151e-09 5.24868306e-09 6.48494490e-09] [-3.64849151e-09 5.24868306e-09 -6.48494490e-09] [ 3.64849151e-09 5.24868306e-09 6.48494490e-09] [ 3.64849151e-09 -5.24868306e-09 6.48494490e-09] [-3.64849151e-09 -5.24868306e-09 -6.48494490e-09] [ 3.64849151e-09 -5.24868306e-09 6.48494490e-09] [-3.64849151e-09 -5.24868306e-09 -6.48494490e-09] [ 1.01899430e-08 1.11635529e-08 -1.35377606e-08] [-1.01899430e-08 1.11635529e-08 1.35377606e-08] [ 1.01899430e-08 1.11635529e-08 -1.35377606e-08] [-1.01899430e-08 1.11635529e-08 1.35377606e-08] [-1.01899430e-08 -1.11635529e-08 1.35377606e-08] [ 1.01899430e-08 -1.11635529e-08 -1.35377606e-08] [-1.01899430e-08 -1.11635529e-08 1.35377606e-08] [ 1.01899430e-08 -1.11635529e-08 -1.35377606e-08] [-8.62289613e-10 4.92907888e-09 6.86203438e-09] [ 8.62289613e-10 4.92907888e-09 -6.86203438e-09] [-8.62289613e-10 4.92907888e-09 6.86203438e-09] [ 8.62289613e-10 4.92907888e-09 -6.86203438e-09] [ 8.62289613e-10 -4.92907888e-09 -6.86203438e-09] [-8.62289613e-10 -4.92907888e-09 6.86203438e-09] [ 8.62289613e-10 -4.92907888e-09 -6.86203438e-09] [-8.62289613e-10 -4.92907888e-09 6.86203438e-09] [ 5.41122527e-10 -2.70952769e-09 -1.12032496e-09] [-5.41122527e-10 -2.70952769e-09 1.12032496e-09] [ 5.41122527e-10 -2.70952769e-09 -1.12032496e-09] [-5.41122527e-10 -2.70952769e-09 1.12032496e-09] [-5.41122527e-10 2.70952769e-09 1.12032496e-09] [ 5.41122527e-10 2.70952769e-09 -1.12032496e-09] [-5.41122527e-10 2.70952769e-09 1.12032496e-09] [ 5.41122527e-10 2.70952769e-09 -1.12032496e-09] [ 1.08843797e-09 6.68071481e-12 -7.87362385e-09] [-1.08843797e-09 6.68071481e-12 7.87362385e-09] [ 1.08843797e-09 6.68071481e-12 -7.87362385e-09] [-1.08843797e-09 6.68071481e-12 7.87362385e-09] [-1.08843797e-09 -6.68071481e-12 7.87362385e-09] [ 1.08843797e-09 -6.68071481e-12 -7.87362385e-09] [-1.08843797e-09 -6.68071481e-12 7.87362385e-09] [ 1.08843797e-09 -6.68071481e-12 -7.87362385e-09] [-1.04258809e-08 -1.18219159e-09 -7.79930249e-09] [ 1.04258809e-08 -1.18219159e-09 7.79930249e-09] [-1.04258809e-08 -1.18219159e-09 -7.79930249e-09] [ 1.04258809e-08 -1.18219159e-09 7.79930249e-09] [ 1.04258809e-08 1.18219159e-09 7.79930249e-09] [-1.04258809e-08 1.18219159e-09 -7.79930249e-09] [ 1.04258809e-08 1.18219159e-09 7.79930249e-09] [-1.04258809e-08 1.18219159e-09 -7.79930249e-09] [ 4.46476433e-09 1.70928739e-09 -2.94225690e-09] [-4.46476433e-09 1.70928739e-09 2.94225690e-09] [ 4.46476433e-09 1.70928739e-09 -2.94225690e-09] [-4.46476433e-09 1.70928739e-09 2.94225690e-09] [-4.46476433e-09 -1.70928739e-09 2.94225690e-09] [ 4.46476433e-09 -1.70928739e-09 -2.94225690e-09] [-4.46476433e-09 -1.70928739e-09 2.94225690e-09] [ 4.46476433e-09 -1.70928739e-09 -2.94225690e-09] [ 4.16611423e-09 -3.76907636e-09 -1.53790300e-09] [-4.16611423e-09 -3.76907636e-09 1.53790300e-09] [ 4.16611423e-09 -3.76907636e-09 -1.53790300e-09] [-4.16611423e-09 -3.76907636e-09 1.53790300e-09] [-4.16611423e-09 3.76907636e-09 1.53790300e-09] [ 4.16611423e-09 3.76907636e-09 -1.53790300e-09] [-4.16611423e-09 3.76907636e-09 1.53790300e-09] [ 4.16611423e-09 3.76907636e-09 -1.53790300e-09] [ 1.02431758e-09 1.03815902e-09 2.26800850e-10] [-1.02431758e-09 1.03815902e-09 -2.26800850e-10] [ 1.02431758e-09 1.03815902e-09 2.26800850e-10] [-1.02431758e-09 1.03815902e-09 -2.26800850e-10] [-1.02431758e-09 -1.03815902e-09 -2.26800850e-10] [ 1.02431758e-09 -1.03815902e-09 2.26800850e-10] [-1.02431758e-09 -1.03815902e-09 -2.26800850e-10] [ 1.02431758e-09 -1.03815902e-09 2.26800850e-10] [ 5.11452116e-09 -5.00994206e-09 -3.50435029e-09] [-5.11452116e-09 -5.00994206e-09 3.50435029e-09] [ 5.11452116e-09 -5.00994206e-09 -3.50435029e-09] [-5.11452116e-09 -5.00994206e-09 3.50435029e-09] [-5.11452116e-09 5.00994206e-09 3.50435029e-09] [ 5.11452116e-09 5.00994206e-09 -3.50435029e-09] [-5.11452116e-09 5.00994206e-09 3.50435029e-09] [ 5.11452116e-09 5.00994206e-09 -3.50435029e-09] [-1.26670448e-08 -2.09240757e-09 6.34211819e-09] [ 1.26670448e-08 -2.09240757e-09 -6.34211819e-09] [-1.26670448e-08 -2.09240757e-09 6.34211819e-09] [ 1.26670448e-08 -2.09240757e-09 -6.34211819e-09] [ 1.26670448e-08 2.09240757e-09 -6.34211819e-09] [-1.26670448e-08 2.09240757e-09 6.34211819e-09] [ 1.26670448e-08 2.09240757e-09 -6.34211819e-09] [-1.26670448e-08 2.09240757e-09 6.34211819e-09] [ 3.81533841e-09 3.10750477e-09 5.36496131e-09] [-3.81533841e-09 3.10750477e-09 -5.36496131e-09] [ 3.81533841e-09 3.10750477e-09 5.36496131e-09] [-3.81533841e-09 3.10750477e-09 -5.36496131e-09] [-3.81533841e-09 -3.10750477e-09 -5.36496131e-09] [ 3.81533841e-09 -3.10750477e-09 5.36496131e-09] [-3.81533841e-09 -3.10750477e-09 -5.36496131e-09] [ 3.81533841e-09 -3.10750477e-09 5.36496131e-09] [-3.18255227e-09 7.04736662e-10 5.56347192e-09] [ 3.18255227e-09 7.04736662e-10 -5.56347192e-09] [-3.18255227e-09 7.04736662e-10 5.56347192e-09] [ 3.18255227e-09 7.04736662e-10 -5.56347192e-09] [ 3.18255227e-09 -7.04736662e-10 -5.56347192e-09] [-3.18255227e-09 -7.04736662e-10 5.56347192e-09] [ 3.18255227e-09 -7.04736662e-10 -5.56347192e-09] [-3.18255227e-09 -7.04736662e-10 5.56347192e-09] [-7.72935516e-09 1.29971996e-09 3.06609547e-09] [ 7.72935516e-09 1.29971996e-09 -3.06609547e-09] [-7.72935516e-09 1.29971996e-09 3.06609547e-09] [ 7.72935516e-09 1.29971996e-09 -3.06609547e-09] [ 7.72935516e-09 -1.29971996e-09 -3.06609547e-09] [-7.72935516e-09 -1.29971996e-09 3.06609547e-09] [ 7.72935516e-09 -1.29971996e-09 -3.06609547e-09] [-7.72935516e-09 -1.29971996e-09 3.06609547e-09] [-1.39385748e-09 -2.35108632e-09 8.61802496e-10] [ 1.39385748e-09 -2.35108632e-09 -8.61802496e-10] [-1.39385748e-09 -2.35108632e-09 8.61802496e-10] [ 1.39385748e-09 -2.35108632e-09 -8.61802496e-10] [ 1.39385748e-09 2.35108632e-09 -8.61802496e-10] [-1.39385748e-09 2.35108632e-09 8.61802496e-10] [ 1.39385748e-09 2.35108632e-09 -8.61802496e-10] [-1.39385748e-09 2.35108632e-09 8.61802496e-10] [-2.84046309e-09 9.61660492e-10 -9.79528312e-09] [ 2.84046309e-09 9.61660492e-10 9.79528312e-09] [-2.84046309e-09 9.61660492e-10 -9.79528312e-09] [ 2.84046309e-09 9.61660492e-10 9.79528312e-09] [ 2.84046309e-09 -9.61660492e-10 9.79528312e-09] [-2.84046309e-09 -9.61660492e-10 -9.79528312e-09] [ 2.84046309e-09 -9.61660492e-10 9.79528312e-09] [-2.84046309e-09 -9.61660492e-10 -9.79528312e-09] [-2.62478391e-09 3.24509514e-09 -2.14011141e-09] [ 2.62478391e-09 3.24509514e-09 2.14011141e-09] [-2.62478391e-09 3.24509514e-09 -2.14011141e-09] [ 2.62478391e-09 3.24509514e-09 2.14011141e-09] [ 2.62478391e-09 -3.24509514e-09 2.14011141e-09] [-2.62478391e-09 -3.24509514e-09 -2.14011141e-09] [ 2.62478391e-09 -3.24509514e-09 2.14011141e-09] [-2.62478391e-09 -3.24509514e-09 -2.14011141e-09] [-5.10231653e-10 -6.62125480e-09 -3.59495255e-09] [ 5.10231653e-10 -6.62125480e-09 3.59495255e-09] [-5.10231653e-10 -6.62125480e-09 -3.59495255e-09] [ 5.10231653e-10 -6.62125480e-09 3.59495255e-09] [ 5.10231653e-10 6.62125480e-09 3.59495255e-09] [-5.10231653e-10 6.62125480e-09 -3.59495255e-09] [ 5.10231653e-10 6.62125480e-09 3.59495255e-09] [-5.10231653e-10 6.62125480e-09 -3.59495255e-09] [ 5.38546997e-10 1.64085683e-09 9.63817922e-10] [-5.38546997e-10 1.64085683e-09 -9.63817922e-10] [ 5.38546997e-10 1.64085683e-09 9.63817922e-10] [-5.38546997e-10 1.64085683e-09 -9.63817922e-10] [-5.38546997e-10 -1.64085683e-09 -9.63817922e-10] [ 5.38546997e-10 -1.64085683e-09 9.63817922e-10] [-5.38546997e-10 -1.64085683e-09 -9.63817922e-10] [ 5.38546997e-10 -1.64085683e-09 9.63817922e-10] [ 1.18523527e-08 4.43860120e-09 -3.43432472e-09] [-1.18523527e-08 4.43860120e-09 3.43432472e-09] [ 1.18523527e-08 4.43860120e-09 -3.43432472e-09] [-1.18523527e-08 4.43860120e-09 3.43432472e-09] [-1.18523527e-08 -4.43860120e-09 3.43432472e-09] [ 1.18523527e-08 -4.43860120e-09 -3.43432472e-09] [-1.18523527e-08 -4.43860120e-09 3.43432472e-09] [ 1.18523527e-08 -4.43860120e-09 -3.43432472e-09]] stress = [-6.70707737e-10 -1.10700558e-09 -9.73351071e-10 -1.52402086e-26 -2.31923064e-10 -3.25850777e-26] energy per atom = -41.50161402072816 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0