element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A4B11CD10_aP52_2_4i_11i_i_10i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.8795', '1.0617632', '1.5455484', '90.6414', '104.3468', '102.7472', '0.41879355', '0.98972603', '0.43380102', '0.76746155', '0.31683368', '0.088656849', '0.72714874', '0.43813897', '0.96893609', '0.50861967', '0.54681573', '0.43585292', '0.8168002', '0.96037181', '0.19313886', '0.83157806', '0.73920649', '0.15361171', '0.0039696469', '0.8673872', '0.28563513', '0.75750301', '0.78199168', '0.28927858', '0.35009968', '0.5618047', '0.24938101', '0.87279954', '0.33248133', '0.28395063', '0.090135162', '0.28675051', '0.44028417', '0.85861035', '0.19429154', '0.44796918', '0.2567489', '0.97825382', '0.068345626', '0.24169289', '0.19115849', '0.098234906', '0.37179239', '0.07150138', '0.24858799', '0.85192131', '0.83766099', '0.23014196', '0.94705961', '0.23570696', '0.38755639', '0.23835404', '0.065724435', '0.1351516', '0.76644986', '0.61397366', '0.99048444', '0.66035678', '0.34422749', '0.85936111', '0.74770826', '0.14428354', '0.072832661', '0.82389504', '0.41372129', '0.20026373', '0.24135402', '0.89180888', '0.42074633', '0.34532442', '0.49025159', '0.34100286', '0.48895693', '0.081570576', '0.34485793', '0.66787485', '0.66458484', '0.43192258'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.41879355 0.98972603 0.43380102] [0.76746155 0.31683368 0.08865685] [0.72714874 0.43813897 0.96893609] [0.50861967 0.54681573 0.43585292] [0.8168002 0.96037181 0.19313886] [0.83157806 0.73920649 0.15361171] [0.00396965 0.8673872 0.28563513] [0.75750301 0.78199168 0.28927858] [0.35009968 0.5618047 0.24938101] [0.87279954 0.33248133 0.28395063] [0.09013516 0.28675051 0.44028417] [0.85861035 0.19429154 0.44796918] [0.2567489 0.97825382 0.06834563] [0.24169289 0.19115849 0.09823491] [0.37179239 0.07150138 0.24858799] [0.85192131 0.83766099 0.23014196] [0.94705961 0.23570696 0.38755639] [0.23835404 0.06572443 0.1351516 ] [0.76644986 0.61397366 0.99048444] [0.66035678 0.34422749 0.85936111] [0.74770826 0.14428354 0.07283266] [0.82389504 0.41372129 0.20026373] [0.24135402 0.89180888 0.42074633] [0.34532442 0.49025159 0.34100286] [0.48895693 0.08157058 0.34485793] [0.66787485 0.66458484 0.43192258]] spacegroup = 2 cell = [[6.8795, 0, 0], [-1.6117141839358, 7.1243692176431, 0], [-2.6346565891806, -0.71805889361862, 10.275950507977]] ========================================= Step Time Energy fmax BFGS: 0 15:12:07 -170.759005 150.5580 BFGS: 1 15:12:07 -236.354374 54.9137 BFGS: 2 15:12:07 -248.460108 57.2565 BFGS: 3 15:12:07 -258.004967 49.5946 BFGS: 4 15:12:08 -260.401507 56.9496 BFGS: 5 15:12:08 -266.144424 35.2689 BFGS: 6 15:12:08 -272.232049 31.7914 BFGS: 7 15:12:09 -277.663472 24.3402 BFGS: 8 15:12:09 -282.072516 21.0755 BFGS: 9 15:12:10 -286.752304 15.2491 BFGS: 10 15:12:10 -290.067571 13.6606 BFGS: 11 15:12:11 -292.754283 11.5674 BFGS: 12 15:12:11 -293.855297 17.1454 BFGS: 13 15:12:12 -291.847204 37.8629 BFGS: 14 15:12:12 -294.457199 15.0544 BFGS: 15 15:12:13 -291.513605 38.6608 BFGS: 16 15:12:13 -291.357199 17.9032 BFGS: 17 15:12:13 -293.407198 22.0495 BFGS: 18 15:12:13 -292.768022 41.4246 BFGS: 19 15:12:14 -286.949312 56.2184 BFGS: 20 15:12:14 -290.240444 27.1175 BFGS: 21 15:12:15 -291.556969 33.2953 BFGS: 22 15:12:15 -291.359531 26.6479 BFGS: 23 15:12:16 -294.233500 31.5932 BFGS: 24 15:12:16 -293.744715 25.7693 BFGS: 25 15:12:17 -289.645436 32.4064 BFGS: 26 15:12:18 -293.755111 28.1282 BFGS: 27 15:12:18 -294.975470 15.1125 BFGS: 28 15:12:19 -291.589605 36.0785 BFGS: 29 15:12:19 -293.684238 19.6980 BFGS: 30 15:12:20 -296.953434 8.8536 BFGS: 31 15:12:20 -296.940703 11.0464 BFGS: 32 15:12:20 -297.555895 12.0457 BFGS: 33 15:12:21 -297.430899 25.8276 BFGS: 34 15:12:21 -298.491424 11.1377 BFGS: 35 15:12:22 -300.469684 4.6347 BFGS: 36 15:12:22 -301.359970 4.6257 BFGS: 37 15:12:23 -302.168649 5.3122 BFGS: 38 15:12:24 -302.973646 6.2761 BFGS: 39 15:12:24 -303.774648 7.7667 BFGS: 40 15:12:24 -304.569314 9.2678 BFGS: 41 15:12:25 -305.358494 10.9576 BFGS: 42 15:12:26 -306.148862 12.6371 BFGS: 43 15:12:26 -306.938269 14.5121 BFGS: 44 15:12:27 -307.726939 16.5712 BFGS: 45 15:12:28 -308.514654 18.9924 BFGS: 46 15:12:28 -309.297510 21.3841 BFGS: 47 15:12:29 -310.067059 23.5191 BFGS: 48 15:12:30 -310.818907 25.2010 BFGS: 49 15:12:31 -311.565799 26.5708 BFGS: 50 15:12:31 -312.321773 28.2390 BFGS: 51 15:12:32 -313.079256 29.8870 BFGS: 52 15:12:32 -313.833792 31.4926 BFGS: 53 15:12:33 -314.579653 32.9552 BFGS: 54 15:12:33 -315.319557 34.2137 BFGS: 55 15:12:34 -316.064616 35.1776 BFGS: 56 15:12:34 -316.821520 35.8718 BFGS: 57 15:12:35 -317.575827 36.2002 BFGS: 58 15:12:36 -318.318119 36.6037 BFGS: 59 15:12:36 -319.041861 36.2504 BFGS: 60 15:12:36 -319.749354 36.5982 BFGS: 61 15:12:37 -320.439788 35.4943 BFGS: 62 15:12:37 -321.091764 35.6442 BFGS: 63 15:12:38 -321.727585 34.6191 BFGS: 64 15:12:39 -322.389650 34.3383 BFGS: 65 15:12:39 -323.068338 34.1405 BFGS: 66 15:12:40 -323.752510 33.5775 BFGS: 67 15:12:40 -324.435854 33.1727 BFGS: 68 15:12:41 -325.117238 32.4418 BFGS: 69 15:12:41 -325.797446 32.0944 BFGS: 70 15:12:41 -326.482112 31.1463 BFGS: 71 15:12:42 -327.172997 30.9195 BFGS: 72 15:12:42 -327.872746 29.8203 BFGS: 73 15:12:43 -328.583255 29.0392 BFGS: 74 15:12:44 -329.298378 28.3629 BFGS: 75 15:12:44 -330.018480 27.5273 BFGS: 76 15:12:45 -330.952815 30.4829 BFGS: 77 15:12:45 -331.898793 32.1907 BFGS: 78 15:12:46 -333.586612 30.9167 BFGS: 79 15:12:47 -335.895630 29.1018 BFGS: 80 15:12:47 -338.628771 26.1320 BFGS: 81 15:12:47 -341.437149 25.9247 BFGS: 82 15:12:48 -344.012500 25.9406 BFGS: 83 15:12:48 -345.655780 26.3226 BFGS: 84 15:12:49 -347.125055 24.7107 BFGS: 85 15:12:49 -348.641919 23.6848 BFGS: 86 15:12:50 -350.126116 22.5378 BFGS: 87 15:12:50 -351.612749 21.5128 BFGS: 88 15:12:50 -352.981385 20.5758 BFGS: 89 15:12:51 -354.371709 19.7907 BFGS: 90 15:12:51 -355.622385 19.3391 BFGS: 91 15:12:52 -356.878787 18.7570 BFGS: 92 15:12:52 -358.061525 19.9660 BFGS: 93 15:12:53 -359.239348 20.5265 BFGS: 94 15:12:53 -360.387011 21.3876 BFGS: 95 15:12:53 -361.540158 22.0238 BFGS: 96 15:12:53 -362.692897 22.7635 BFGS: 97 15:12:54 -363.840073 23.4469 BFGS: 98 15:12:54 -364.974953 24.1598 BFGS: 99 15:12:54 -366.093404 24.8754 BFGS: 100 15:12:54 -367.186237 25.5733 BFGS: 101 15:12:54 -368.233501 26.0489 BFGS: 102 15:12:54 -369.233821 26.0953 BFGS: 103 15:12:55 -370.239785 25.8894 BFGS: 104 15:12:55 -371.274237 26.7243 BFGS: 105 15:12:55 -372.295851 28.4211 BFGS: 106 15:12:56 -373.311503 29.7777 BFGS: 107 15:12:57 -374.278487 30.9383 BFGS: 108 15:12:57 -375.261605 31.5718 BFGS: 109 15:12:58 -376.202548 32.4149 BFGS: 110 15:12:58 -377.148916 32.8340 BFGS: 111 15:12:59 -378.065103 33.4502 BFGS: 112 15:12:59 -378.968217 33.7620 BFGS: 113 15:13:00 -379.862453 34.2322 BFGS: 114 15:13:00 -380.749010 34.5193 BFGS: 115 15:13:01 -381.633361 34.8532 BFGS: 116 15:13:02 -382.513761 35.1246 BFGS: 117 15:13:02 -383.391956 35.3864 BFGS: 118 15:13:03 -384.266251 35.6224 BFGS: 119 15:13:03 -385.137997 35.8422 BFGS: 120 15:13:04 -386.006409 36.0472 BFGS: 121 15:13:05 -386.873738 36.2325 BFGS: 122 15:13:06 -387.737894 36.4083 BFGS: 123 15:13:06 -388.601260 36.5567 BFGS: 124 15:13:07 -389.459123 36.7046 BFGS: 125 15:13:07 -390.315729 36.7743 BFGS: 126 15:13:08 -391.158689 36.9038 BFGS: 127 15:13:08 -392.004541 36.8559 BFGS: 128 15:13:09 -392.833514 36.8826 BFGS: 129 15:13:09 -393.658349 36.8310 BFGS: 130 15:13:10 -394.478808 36.7825 BFGS: 131 15:13:10 -395.289493 37.2820 BFGS: 132 15:13:11 -396.099353 37.7575 BFGS: 133 15:13:11 -396.903532 38.0934 BFGS: 134 15:13:12 -397.703550 38.4086 BFGS: 135 15:13:12 -398.501323 38.5605 BFGS: 136 15:13:13 -399.291782 38.7324 BFGS: 137 15:13:13 -400.084235 38.7299 BFGS: 138 15:13:14 -400.869768 40.9524 BFGS: 139 15:13:14 -401.658476 43.4648 BFGS: 140 15:13:15 -402.444806 45.9566 BFGS: 141 15:13:15 -403.233136 48.4687 BFGS: 142 15:13:16 -404.021404 50.9461 BFGS: 143 15:13:16 -404.810880 53.4777 BFGS: 144 15:13:17 -405.599912 55.9268 BFGS: 145 15:13:17 -406.390463 58.4535 BFGS: 146 15:13:18 -407.180234 60.8891 BFGS: 147 15:13:19 -407.971573 63.3898 BFGS: 148 15:13:19 -408.762000 65.7793 BFGS: 149 15:13:20 -409.552889 68.2241 BFGS: 150 15:13:20 -410.343043 70.5582 BFGS: 151 15:13:21 -411.133682 72.9154 BFGS: 152 15:13:22 -411.923244 75.1558 BFGS: 153 15:13:23 -412.714010 77.3800 BFGS: 154 15:13:23 -413.504098 79.5060 BFGS: 155 15:13:24 -414.294920 81.5743 BFGS: 156 15:13:25 -415.086439 83.5330 BFGS: 157 15:13:25 -415.877366 85.4210 BFGS: 158 15:13:26 -416.670819 87.1625 BFGS: 159 15:13:26 -417.459280 88.8274 BFGS: 160 15:13:27 -418.254271 90.2933 BFGS: 161 15:13:27 -419.039484 91.6445 BFGS: 162 15:13:28 -419.831300 92.8564 BFGS: 163 15:13:29 -420.613797 93.7262 BFGS: 164 15:13:29 -421.399284 94.7366 BFGS: 165 15:13:30 -422.181480 95.1245 BFGS: 166 15:13:31 -422.960914 95.7327 BFGS: 167 15:13:31 -423.743657 96.0805 BFGS: 168 15:13:32 -424.524064 96.3392 BFGS: 169 15:13:33 -425.305181 96.5295 BFGS: 170 15:13:34 -426.083617 96.4842 BFGS: 171 15:13:34 -426.861122 96.4719 BFGS: 172 15:13:35 -427.635071 96.0819 BFGS: 173 15:13:36 -428.407357 95.8988 BFGS: 174 15:13:36 -429.175266 95.1903 BFGS: 175 15:13:37 -429.944107 94.8270 BFGS: 176 15:13:37 -430.708598 93.9618 BFGS: 177 15:13:38 -431.477843 93.3647 BFGS: 178 15:13:38 -432.243231 92.4778 BFGS: 179 15:13:39 -433.015342 91.6761 BFGS: 180 15:13:40 -433.786528 90.7970 BFGS: 181 15:13:40 -434.561042 89.8863 BFGS: 182 15:13:41 -435.336303 88.9241 BFGS: 183 15:13:41 -436.113610 87.9421 BFGS: 184 15:13:42 -436.891912 86.9255 BFGS: 185 15:13:42 -437.671746 85.8568 BFGS: 186 15:13:43 -438.452481 84.7985 BFGS: 187 15:13:44 -439.234462 83.6858 BFGS: 188 15:13:44 -440.016844 82.5619 BFGS: 189 15:13:45 -440.801186 81.4538 BFGS: 190 15:13:45 -441.585024 80.2755 BFGS: 191 15:13:46 -442.371093 79.1501 BFGS: 192 15:13:47 -443.157791 77.9585 BFGS: 193 15:13:47 -443.945890 76.8297 BFGS: 194 15:13:48 -444.733093 77.6848 BFGS: 195 15:13:48 -445.519883 78.8918 BFGS: 196 15:13:49 -446.303169 80.0522 BFGS: 197 15:13:49 -447.084775 81.1530 BFGS: 198 15:13:50 -447.859246 82.0970 BFGS: 199 15:13:51 -448.633702 83.2280 BFGS: 200 15:13:51 -449.397607 83.8659 BFGS: 201 15:13:52 -450.164191 85.0925 BFGS: 202 15:13:52 -450.922178 85.6267 BFGS: 203 15:13:53 -451.680436 86.6659 BFGS: 204 15:13:54 -452.435297 87.3375 BFGS: 205 15:13:55 -453.188988 88.2220 BFGS: 206 15:13:55 -453.941656 88.9887 BFGS: 207 15:13:56 -454.692806 89.8101 BFGS: 208 15:13:56 -455.443933 90.5968 BFGS: 209 15:13:57 -456.193405 91.3804 BFGS: 210 15:13:57 -456.942706 92.1778 BFGS: 211 15:13:58 -457.691067 92.9236 BFGS: 212 15:13:59 -458.439605 93.7317 BFGS: 213 15:13:59 -459.187306 94.4363 BFGS: 214 15:14:00 -459.934440 95.2318 BFGS: 215 15:14:01 -460.681951 95.8951 BFGS: 216 15:14:01 -461.427666 96.6345 BFGS: 217 15:14:02 -462.174420 97.2745 BFGS: 218 15:14:02 -462.919699 97.8735 BFGS: 219 15:14:03 -463.665806 98.5052 BFGS: 220 15:14:03 -464.411437 98.9724 BFGS: 221 15:14:04 -465.156761 99.5166 BFGS: 222 15:14:05 -465.902536 99.8553 BFGS: 223 15:14:05 -466.646106 100.2622 BFGS: 224 15:14:06 -467.391730 100.4811 BFGS: 225 15:14:07 -468.134042 100.6820 BFGS: 226 15:14:08 -468.878224 100.8132 BFGS: 227 15:14:09 -469.620280 100.8224 BFGS: 228 15:14:09 -470.362888 100.8305 BFGS: 229 15:14:09 -471.104350 100.7529 BFGS: 230 15:14:10 -471.844638 100.6317 BFGS: 231 15:14:10 -472.582926 100.4372 BFGS: 232 15:14:11 -473.319454 100.1883 BFGS: 233 15:14:11 -474.053448 99.9304 BFGS: 234 15:14:12 -474.785403 99.5282 BFGS: 235 15:14:13 -475.515289 99.2445 BFGS: 236 15:14:14 -476.243182 98.7798 BFGS: 237 15:14:14 -476.970335 98.3820 BFGS: 238 15:14:15 -477.695295 97.8784 BFGS: 239 15:14:15 -478.421030 97.3707 BFGS: 240 15:14:16 -479.144077 96.8397 BFGS: 241 15:14:16 -479.868936 96.2444 BFGS: 242 15:14:17 -480.591694 95.6611 BFGS: 243 15:14:17 -481.316532 95.0090 BFGS: 244 15:14:17 -482.039691 94.3536 BFGS: 245 15:14:18 -482.764547 93.6412 BFGS: 246 15:14:19 -483.490749 92.9838 BFGS: 247 15:14:19 -484.215787 92.1522 BFGS: 248 15:14:20 -484.946348 91.5188 BFGS: 249 15:14:21 -485.676286 91.1698 BFGS: 250 15:14:21 -486.412082 90.8901 BFGS: 251 15:14:22 -487.151215 90.7015 BFGS: 252 15:14:22 -487.894645 90.5304 BFGS: 253 15:14:23 -488.639860 90.3367 BFGS: 254 15:14:24 -489.387296 90.1806 BFGS: 255 15:14:25 -490.135823 89.9630 BFGS: 256 15:14:25 -490.885956 89.8198 BFGS: 257 15:14:26 -491.636964 89.5856 BFGS: 258 15:14:27 -492.388667 89.4201 BFGS: 259 15:14:27 -493.141156 89.1773 BFGS: 260 15:14:28 -493.892996 88.9646 BFGS: 261 15:14:28 -494.645550 88.6932 BFGS: 262 15:14:28 -495.395557 88.4201 BFGS: 263 15:14:28 -496.146210 88.0844 BFGS: 264 15:14:29 -496.894731 87.7106 BFGS: 265 15:14:29 -497.641727 87.2740 BFGS: 266 15:14:30 -498.387124 86.8044 BFGS: 267 15:14:31 -499.130556 86.2733 BFGS: 268 15:14:31 -499.873277 85.7325 BFGS: 269 15:14:32 -500.613861 85.1195 BFGS: 270 15:14:33 -501.354882 84.5501 BFGS: 271 15:14:33 -502.093882 83.8689 BFGS: 272 15:14:34 -502.833255 83.2879 BFGS: 273 15:14:35 -503.571384 82.5637 BFGS: 274 15:14:36 -504.309748 81.9446 BFGS: 275 15:14:36 -505.048474 81.2091 BFGS: 276 15:14:37 -505.786543 80.5414 BFGS: 277 15:14:38 -506.526089 79.8231 BFGS: 278 15:14:39 -507.265702 79.0992 BFGS: 279 15:14:40 -508.007027 78.3817 BFGS: 280 15:14:40 -508.749439 77.6288 BFGS: 281 15:14:41 -509.492718 76.8925 BFGS: 282 15:14:42 -510.237329 76.1209 BFGS: 283 15:14:42 -510.983193 75.3599 BFGS: 284 15:14:43 -511.730355 74.5686 BFGS: 285 15:14:44 -512.478665 73.7903 BFGS: 286 15:14:44 -513.227933 73.1913 BFGS: 287 15:14:45 -513.978678 72.8353 BFGS: 288 15:14:45 -514.729808 72.4732 BFGS: 289 15:14:46 -515.482125 72.0570 BFGS: 290 15:14:47 -516.236008 71.6894 BFGS: 291 15:14:47 -516.991069 71.2359 BFGS: 292 15:14:48 -517.747769 70.8426 BFGS: 293 15:14:48 -518.506292 70.3609 BFGS: 294 15:14:49 -519.266834 69.9411 BFGS: 295 15:14:50 -520.029465 69.4482 BFGS: 296 15:14:50 -520.794331 69.0133 BFGS: 297 15:14:51 -521.560812 68.5327 BFGS: 298 15:14:52 -522.329870 68.0805 BFGS: 299 15:14:53 -523.100377 67.6080 BFGS: 300 15:14:53 -523.873154 67.1428 BFGS: 301 15:14:53 -524.646429 66.6818 BFGS: 302 15:14:54 -525.420889 66.2199 BFGS: 303 15:14:54 -526.195533 65.7559 BFGS: 304 15:14:55 -526.971122 65.2990 BFGS: 305 15:14:56 -527.746154 64.8312 BFGS: 306 15:14:57 -528.522487 64.3538 BFGS: 307 15:14:57 -529.297721 63.8849 BFGS: 308 15:14:58 -530.073960 63.4044 BFGS: 309 15:14:59 -530.848597 62.9241 BFGS: 310 15:14:59 -531.622888 62.4219 BFGS: 311 15:15:00 -532.394919 61.9494 BFGS: 312 15:15:01 -533.165409 61.4176 BFGS: 313 15:15:02 -533.934408 60.9354 BFGS: 314 15:15:03 -534.701217 60.3837 BFGS: 315 15:15:03 -535.467405 59.8688 BFGS: 316 15:15:04 -536.232678 59.3188 BFGS: 317 15:15:05 -536.997949 58.7707 BFGS: 318 15:15:05 -537.762985 58.2105 BFGS: 319 15:15:06 -538.528081 57.6364 BFGS: 320 15:15:07 -539.292495 57.0431 BFGS: 321 15:15:07 -540.056480 56.4388 BFGS: 322 15:15:08 -540.819617 55.8170 BFGS: 323 15:15:09 -541.580796 55.1808 BFGS: 324 15:15:10 -542.340156 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18.2146 BFGS: 1004 15:26:07 -1942.791771 18.4498 BFGS: 1005 15:26:07 -1943.053825 18.6730 BFGS: 1006 15:26:09 -1943.317573 18.8885 BFGS: 1007 15:26:09 -1943.581271 19.0952 BFGS: 1008 15:26:11 -1943.846768 19.2929 BFGS: 1009 15:26:13 -1944.110981 19.4832 BFGS: 1010 15:26:14 -1944.377760 19.6661 BFGS: 1011 15:26:15 -1944.643117 19.8393 BFGS: 1012 15:26:16 -1944.911737 20.0119 BFGS: 1013 15:26:17 -1945.177053 20.1701 BFGS: 1014 15:26:18 -1945.446062 20.3310 BFGS: 1015 15:26:20 -1945.710918 20.4855 BFGS: 1016 15:26:22 -1945.980741 20.6326 BFGS: 1017 15:26:23 -1946.247677 20.7695 BFGS: 1018 15:26:24 -1946.518783 20.9054 BFGS: 1019 15:26:26 -1946.787456 21.0295 BFGS: 1020 15:26:28 -1947.060064 21.1569 BFGS: 1021 15:26:29 -1947.331061 21.2672 BFGS: 1022 15:26:30 -1947.605467 21.3883 BFGS: 1023 15:26:32 -1947.877691 21.4887 BFGS: 1024 15:26:32 -1948.153161 21.6090 BFGS: 1025 15:26:34 -1948.427601 21.6957 BFGS: 1026 15:26:35 -1948.704109 21.8166 BFGS: 1027 15:26:36 -1948.979849 21.8900 BFGS: 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28.6531 BFGS: 1077 15:27:41 -1966.269266 28.0314 BFGS: 1078 15:27:42 -1966.831023 27.4500 BFGS: 1079 15:27:44 -1967.243049 26.7073 BFGS: 1080 15:27:46 -1967.757929 26.4641 BFGS: 1081 15:27:47 -1968.306799 26.0977 BFGS: 1082 15:27:49 -1968.854583 25.6790 BFGS: 1083 15:27:51 -1969.572169 24.7291 BFGS: 1084 15:27:51 -1970.209562 23.9814 BFGS: 1085 15:27:52 -1971.104220 22.5429 BFGS: 1086 15:27:54 -1971.996795 22.0437 BFGS: 1087 15:27:55 -1972.844916 21.2488 BFGS: 1088 15:27:56 -1973.649242 21.5147 BFGS: 1089 15:27:57 -1974.253741 21.0811 BFGS: 1090 15:27:58 -1974.799904 21.0636 BFGS: 1091 15:28:00 -1975.317870 20.8152 BFGS: 1092 15:28:01 -1975.803822 20.6586 BFGS: 1093 15:28:02 -1976.296189 20.4578 BFGS: 1094 15:28:04 -1976.767230 20.2517 BFGS: 1095 15:28:05 -1977.233684 20.0614 BFGS: 1096 15:28:05 -1977.693776 19.8485 BFGS: 1097 15:28:06 -1978.156461 19.6446 BFGS: 1098 15:28:07 -1978.623370 19.4161 BFGS: 1099 15:28:09 -1979.098843 19.4436 BFGS: 1100 15:28:10 -1979.582849 19.6909 BFGS: 1101 15:28:10 -1980.073595 19.9392 BFGS: 1102 15:28:11 -1980.572855 20.1908 BFGS: 1103 15:28:12 -1981.077262 20.4379 BFGS: 1104 15:28:14 -1981.587680 20.6861 BFGS: 1105 15:28:15 -1982.101332 20.9315 BFGS: 1106 15:28:16 -1982.618972 21.1795 BFGS: 1107 15:28:17 -1983.138708 21.4160 BFGS: 1108 15:28:19 -1983.661240 21.6616 BFGS: 1109 15:28:20 -1984.172677 21.8880 BFGS: 1110 15:28:21 -1984.686233 22.1166 BFGS: 1111 15:28:22 -1985.176297 22.3137 BFGS: 1112 15:28:23 -1985.677917 22.5664 BFGS: 1113 15:28:24 -1986.149535 22.8985 BFGS: 1114 15:28:25 -1986.645138 23.1688 BFGS: 1115 15:28:27 -1987.105953 23.3801 BFGS: 1116 15:28:29 -1987.602762 23.5463 BFGS: 1117 15:28:30 -1988.057475 23.6156 BFGS: 1118 15:28:32 -1988.555671 23.6611 BFGS: 1119 15:28:33 -1989.002212 23.5624 BFGS: 1120 15:28:34 -1989.501744 23.4939 BFGS: 1121 15:28:35 -1989.928067 23.2121 BFGS: 1122 15:28:36 -1990.408385 22.9906 BFGS: 1123 15:28:37 -1990.815778 23.0642 BFGS: 1124 15:28:38 -1991.252236 23.0937 BFGS: 1125 15:28:39 -1991.639672 23.3411 BFGS: 1126 15:28:40 -1992.034461 23.3163 BFGS: 1127 15:28:41 -1992.394721 23.2736 BFGS: 1128 15:28:42 -1992.752557 23.0829 BFGS: 1129 15:28:43 -1993.088021 22.7367 BFGS: 1130 15:28:44 -1993.422914 22.3216 BFGS: 1131 15:28:46 -1993.743853 21.6978 BFGS: 1132 15:28:47 -1994.061348 21.0408 BFGS: 1133 15:28:48 -1994.380613 20.1872 BFGS: 1134 15:28:49 -1994.685093 19.3324 BFGS: 1135 15:28:50 -1995.004691 18.8934 BFGS: 1136 15:28:51 -1995.299533 18.8840 BFGS: 1137 15:28:51 -1995.606691 19.1099 BFGS: 1138 15:28:51 -1995.892073 19.4795 BFGS: 1139 15:28:52 -1996.177580 19.9576 BFGS: 1140 15:28:53 -1996.446394 20.3597 BFGS: 1141 15:28:54 -1996.705553 20.7945 BFGS: 1142 15:28:55 -1996.954771 21.1449 BFGS: 1143 15:28:56 -1997.193899 21.4893 BFGS: 1144 15:28:58 -1997.428571 21.7250 BFGS: 1145 15:28:59 -1997.652792 21.9482 BFGS: 1146 15:29:01 -1997.880767 22.0447 BFGS: 1147 15:29:02 -1998.101900 22.1169 BFGS: 1148 15:29:04 -1998.333627 22.0606 BFGS: 1149 15:29:06 -1998.564826 21.9644 BFGS: 1150 15:29:07 -1998.814858 21.7282 BFGS: 1151 15:29:08 -1999.068910 21.4400 BFGS: 1152 15:29:08 -1999.348965 20.9941 BFGS: 1153 15:29:10 -1999.637004 20.4921 BFGS: 1154 15:29:10 -1999.954956 19.8245 BFGS: 1155 15:29:11 -2000.280043 19.8619 BFGS: 1156 15:29:12 -2000.636945 19.8132 BFGS: 1157 15:29:13 -2000.995695 19.6238 BFGS: 1158 15:29:15 -2001.385386 19.3304 BFGS: 1159 15:29:16 -2001.757768 18.8915 BFGS: 1160 15:29:17 -2002.150775 18.3401 BFGS: 1161 15:29:19 -2002.510225 17.6625 BFGS: 1162 15:29:20 -2002.880152 16.9004 BFGS: 1163 15:29:20 -2003.200151 16.2447 BFGS: 1164 15:29:22 -2003.532916 15.8724 BFGS: 1165 15:29:23 -2003.812636 15.5301 BFGS: 1166 15:29:23 -2004.111313 15.2228 BFGS: 1167 15:29:25 -2004.362706 14.9481 BFGS: 1168 15:29:26 -2004.624889 14.7428 BFGS: 1169 15:29:27 -2004.870408 14.5488 BFGS: 1170 15:29:27 -2005.112450 14.4338 BFGS: 1171 15:29:28 -2005.359921 14.3292 BFGS: 1172 15:29:30 -2005.593582 14.2867 BFGS: 1173 15:29:31 -2005.841982 14.2474 BFGS: 1174 15:29:32 -2006.073419 14.2338 BFGS: 1175 15:29:33 -2006.319069 14.2238 BFGS: 1176 15:29:34 -2006.550646 14.2291 BFGS: 1177 15:29:36 -2006.793999 14.7477 BFGS: 1178 15:29:37 -2007.028842 15.1805 BFGS: 1179 15:29:39 -2007.271083 15.5870 BFGS: 1180 15:29:40 -2007.511097 15.9198 BFGS: 1181 15:29:40 -2007.753489 16.2269 BFGS: 1182 15:29:41 -2007.996317 16.4760 BFGS: 1183 15:29:42 -2008.242493 16.7020 BFGS: 1184 15:29:43 -2008.491148 16.8868 BFGS: 1185 15:29:44 -2008.738893 17.0519 BFGS: 1186 15:29:46 -2008.992127 17.1884 BFGS: 1187 15:29:47 -2009.242546 17.3099 BFGS: 1188 15:29:49 -2009.501383 17.4160 BFGS: 1189 15:29:49 -2009.753463 17.5119 BFGS: 1190 15:29:50 -2010.016041 17.6073 BFGS: 1191 15:29:51 -2010.269754 17.6914 BFGS: 1192 15:29:52 -2010.541101 17.7918 BFGS: 1193 15:29:53 -2010.796023 17.8731 BFGS: 1194 15:29:55 -2011.075196 17.9979 BFGS: 1195 15:29:56 -2011.330031 18.0821 BFGS: 1196 15:29:57 -2011.616130 18.2529 BFGS: 1197 15:29:58 -2011.873205 18.3553 BFGS: 1198 15:29:59 -2012.162002 18.5956 BFGS: 1199 15:30:00 -2012.421822 18.7511 BFGS: 1200 15:30:01 -2012.712046 19.1153 BFGS: 1201 15:30:03 -2012.976085 19.3672 BFGS: 1202 15:30:04 -2013.268696 19.9167 BFGS: 1203 15:30:05 -2013.558844 20.2969 BFGS: 1204 15:30:05 -2013.853604 20.9513 BFGS: 1205 15:30:06 -2014.143571 21.3559 BFGS: 1206 15:30:06 -2014.410705 21.8484 BFGS: 1207 15:30:07 -2014.691895 22.2722 BFGS: 1208 15:30:09 -2014.954296 22.6798 BFGS: 1209 15:30:10 -2015.230448 23.1785 BFGS: 1210 15:30:11 -2015.477949 23.5328 BFGS: 1211 15:30:13 -2015.737974 24.0701 BFGS: 1212 15:30:13 -2015.973306 24.4144 BFGS: 1213 15:30:15 -2016.216532 24.8459 BFGS: 1214 15:30:17 -2016.450465 25.1880 BFGS: 1215 15:30:18 -2016.688106 25.4639 BFGS: 1216 15:30:20 -2016.928112 25.7240 BFGS: 1217 15:30:21 -2017.154456 25.8366 BFGS: 1218 15:30:22 -2017.387047 25.9334 BFGS: 1219 15:30:23 -2017.608316 25.9088 BFGS: 1220 15:30:24 -2017.835882 25.8529 BFGS: 1221 15:30:25 -2018.059034 25.7196 BFGS: 1222 15:30:27 -2018.285966 25.5451 BFGS: 1223 15:30:28 -2018.510147 25.3292 BFGS: 1224 15:30:29 -2018.735522 25.0748 BFGS: 1225 15:30:30 -2018.957719 24.7968 BFGS: 1226 15:30:32 -2019.178544 24.4923 BFGS: 1227 15:30:33 -2019.394624 24.1812 BFGS: 1228 15:30:34 -2019.608255 23.8471 BFGS: 1229 15:30:35 -2019.815880 23.5191 BFGS: 1230 15:30:37 -2020.019661 23.1764 BFGS: 1231 15:30:38 -2020.216683 22.8404 BFGS: 1232 15:30:39 -2020.408719 22.5055 BFGS: 1233 15:30:40 -2020.592932 22.1851 BFGS: 1234 15:30:42 -2020.772626 21.8579 BFGS: 1235 15:30:43 -2020.945239 21.5556 BFGS: 1236 15:30:43 -2021.113790 21.2488 BFGS: 1237 15:30:44 -2021.276152 20.9673 BFGS: 1238 15:30:46 -2021.436032 20.6844 BFGS: 1239 15:30:47 -2021.591357 20.4764 BFGS: 1240 15:30:49 -2021.746556 20.7544 BFGS: 1241 15:30:50 -2021.900712 20.9283 BFGS: 1242 15:30:51 -2022.057485 21.1319 BFGS: 1243 15:30:52 -2022.216004 21.2173 BFGS: 1244 15:30:53 -2022.382401 21.3544 BFGS: 1245 15:30:53 -2022.554618 21.3647 BFGS: 1246 15:30:54 -2022.738468 21.4203 BFGS: 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-2079.374384 4.8599 BFGS: 1689 15:39:50 -2079.430880 4.8839 BFGS: 1690 15:39:51 -2079.517072 4.8733 BFGS: 1691 15:39:51 -2079.547294 4.8015 BFGS: 1692 15:39:51 -2079.571034 4.7368 BFGS: 1693 15:39:53 -2079.592840 4.7234 BFGS: 1694 15:39:54 -2079.613546 4.7480 BFGS: 1695 15:39:56 -2079.633424 4.7624 BFGS: 1696 15:39:58 -2079.652517 4.7758 BFGS: 1697 15:39:59 -2079.670927 4.7859 BFGS: 1698 15:40:01 -2079.688672 4.7960 BFGS: 1699 15:40:01 -2079.705779 4.8050 BFGS: 1700 15:40:02 -2079.722262 4.8151 BFGS: 1701 15:40:04 -2079.738099 4.8227 BFGS: 1702 15:40:05 -2079.753334 4.8331 BFGS: 1703 15:40:07 -2079.767948 4.8435 BFGS: 1704 15:40:08 -2079.781955 4.8536 BFGS: 1705 15:40:09 -2079.795342 4.8643 BFGS: 1706 15:40:10 -2079.808136 4.8766 BFGS: 1707 15:40:11 -2079.820328 4.8892 BFGS: 1708 15:40:12 -2079.831917 4.9019 BFGS: 1709 15:40:14 -2079.842905 4.9152 BFGS: 1710 15:40:16 -2079.853296 4.9287 BFGS: 1711 15:40:17 -2079.863075 4.9420 BFGS: 1712 15:40:18 -2079.872258 4.9564 BFGS: 1713 15:40:21 -2079.880842 4.9718 BFGS: 1714 15:40:22 -2079.888832 4.9874 BFGS: 1715 15:40:24 -2079.896237 5.0039 BFGS: 1716 15:40:25 -2079.903072 5.0201 BFGS: 1717 15:40:27 -2079.909333 5.0374 BFGS: 1718 15:40:28 -2079.915040 5.0546 BFGS: 1719 15:40:30 -2079.920220 5.0729 BFGS: 1720 15:40:31 -2079.924906 5.0914 BFGS: 1721 15:40:32 -2079.929150 5.1098 BFGS: 1722 15:40:33 -2079.933026 5.1277 BFGS: 1723 15:40:35 -2079.936622 5.1468 BFGS: 1724 15:40:36 -2079.940109 5.1667 BFGS: 1725 15:40:37 -2079.943750 5.1861 BFGS: 1726 15:40:38 -2079.947957 5.2052 BFGS: 1727 15:40:40 -2079.953383 5.2222 BFGS: 1728 15:40:41 -2079.960986 5.2367 BFGS: 1729 15:40:42 -2079.972566 5.2442 BFGS: 1730 15:40:43 -2079.992307 5.2328 BFGS: 1731 15:40:44 -2080.024876 5.1598 BFGS: 1732 15:40:45 -2080.052171 5.0801 BFGS: 1733 15:40:46 -2080.071651 5.0231 BFGS: 1734 15:40:47 -2080.090875 4.9756 BFGS: 1735 15:40:48 -2080.111718 4.9270 BFGS: 1736 15:40:50 -2080.135598 4.8735 BFGS: 1737 15:40:51 -2080.163996 4.8118 BFGS: 1738 15:40:53 -2080.199801 4.7342 BFGS: 1739 15:40:54 -2080.251616 4.6250 BFGS: 1740 15:40:56 -2080.308420 4.5058 BFGS: 1741 15:40:57 -2080.325784 4.4998 BFGS: 1742 15:40:58 -2080.341002 4.5079 BFGS: 1743 15:40:58 -2080.355607 4.5176 BFGS: 1744 15:41:00 -2080.369902 4.5295 BFGS: 1745 15:41:01 -2080.383965 4.5429 BFGS: 1746 15:41:02 -2080.397799 4.5565 BFGS: 1747 15:41:03 -2080.411368 4.5695 BFGS: 1748 15:41:05 -2080.424638 4.5823 BFGS: 1749 15:41:06 -2080.437567 4.5940 BFGS: 1750 15:41:08 -2080.450142 4.6048 BFGS: 1751 15:41:09 -2080.462257 4.6179 BFGS: 1752 15:41:10 -2080.473865 4.6273 BFGS: 1753 15:41:11 -2080.485062 4.6347 BFGS: 1754 15:41:13 -2080.495721 4.6401 BFGS: 1755 15:41:14 -2080.505863 4.6433 BFGS: 1756 15:41:15 -2080.515432 4.6439 BFGS: 1757 15:41:16 -2080.524426 4.6429 BFGS: 1758 15:41:17 -2080.532848 4.6384 BFGS: 1759 15:41:19 -2080.540685 4.6321 BFGS: 1760 15:41:20 -2080.547974 4.6229 BFGS: 1761 15:41:22 -2080.554768 4.6106 BFGS: 1762 15:41:23 -2080.561109 4.5952 BFGS: 1763 15:41:25 -2080.567091 4.5761 BFGS: 1764 15:41:26 -2080.572833 4.5565 BFGS: 1765 15:41:28 -2080.578445 4.5293 BFGS: 1766 15:41:30 -2080.584112 4.4959 BFGS: 1767 15:41:31 -2080.590019 4.4586 BFGS: 1768 15:41:32 -2080.596322 4.4160 BFGS: 1769 15:41:33 -2080.603194 4.3690 BFGS: 1770 15:41:34 -2080.610778 4.3169 BFGS: 1771 15:41:35 -2080.619155 4.2606 BFGS: 1772 15:41:37 -2080.628447 4.1993 BFGS: 1773 15:41:37 -2080.638593 4.1375 BFGS: 1774 15:41:38 -2080.649736 4.0680 BFGS: 1775 15:41:40 -2080.661751 3.9988 BFGS: 1776 15:41:41 -2080.674696 3.9232 BFGS: 1777 15:41:43 -2080.688547 3.8464 BFGS: 1778 15:41:44 -2080.703244 3.7664 BFGS: 1779 15:41:46 -2080.718741 3.6855 BFGS: 1780 15:41:47 -2080.734933 3.6009 BFGS: 1781 15:41:48 -2080.751822 3.5150 BFGS: 1782 15:41:49 -2080.769200 3.4475 BFGS: 1783 15:41:49 -2080.786964 3.3863 BFGS: 1784 15:41:50 -2080.805314 3.3263 BFGS: 1785 15:41:50 -2080.823905 3.2646 BFGS: 1786 15:41:52 -2080.842890 3.2044 BFGS: 1787 15:41:52 -2080.861994 3.1438 BFGS: 1788 15:41:54 -2080.881294 3.0849 BFGS: 1789 15:41:55 -2080.900577 3.0266 BFGS: 1790 15:41:55 -2080.919880 2.9704 BFGS: 1791 15:41:56 -2080.939020 2.9155 BFGS: 1792 15:41:56 -2080.958020 2.8729 BFGS: 1793 15:41:58 -2080.976692 2.8759 BFGS: 1794 15:42:01 -2080.995029 2.8780 BFGS: 1795 15:42:02 -2081.012952 2.8764 BFGS: 1796 15:42:03 -2081.030245 2.8725 BFGS: 1797 15:42:04 -2081.047241 2.8651 BFGS: 1798 15:42:06 -2081.063393 2.8477 BFGS: 1799 15:42:07 -2081.078758 2.8354 BFGS: 1800 15:42:08 -2081.093145 2.8049 BFGS: 1801 15:42:09 -2081.106763 2.7719 BFGS: 1802 15:42:10 -2081.118613 2.7195 BFGS: 1803 15:42:10 -2081.130432 2.6338 BFGS: 1804 15:42:12 -2081.137103 2.5397 BFGS: 1805 15:42:14 -2081.143421 2.4682 BFGS: 1806 15:42:16 -2081.150617 2.3912 BFGS: 1807 15:42:18 -2081.153691 2.3695 BFGS: 1808 15:42:19 -2081.155837 2.3984 BFGS: 1809 15:42:20 -2081.156877 2.4232 BFGS: 1810 15:42:22 -2081.158086 2.4252 BFGS: 1811 15:42:23 -2081.159666 2.4363 BFGS: 1812 15:42:25 -2081.161256 2.4040 BFGS: 1813 15:42:27 -2081.162313 2.3880 BFGS: 1814 15:42:29 -2081.162991 2.3656 BFGS: 1815 15:42:30 -2081.163586 2.3759 BFGS: 1816 15:42:31 -2081.164229 2.3567 BFGS: 1817 15:42:32 -2081.164778 2.3760 BFGS: 1818 15:42:33 -2081.165337 2.3700 BFGS: 1819 15:42:36 -2081.165893 2.3859 BFGS: 1820 15:42:38 -2081.166690 2.3937 BFGS: 1821 15:42:39 -2081.167847 2.4080 BFGS: 1822 15:42:40 -2081.169833 2.4255 BFGS: 1823 15:42:40 -2081.173443 2.4264 BFGS: 1824 15:42:41 -2081.180546 2.4321 BFGS: 1825 15:42:43 -2081.193389 2.3769 BFGS: 1826 15:42:43 -2081.212144 2.2881 BFGS: 1827 15:42:45 -2081.235251 2.2232 BFGS: 1828 15:42:45 -2081.258172 2.1850 BFGS: 1829 15:42:48 -2081.282702 2.1551 BFGS: 1830 15:42:49 -2081.311098 2.0366 BFGS: 1831 15:42:51 -2081.336328 2.0705 BFGS: 1832 15:42:52 -2081.354117 2.2226 BFGS: 1833 15:42:54 -2081.370312 2.2676 BFGS: 1834 15:42:55 -2081.385965 2.2517 BFGS: 1835 15:42:56 -2081.401687 2.1336 BFGS: 1836 15:42:57 -2081.411343 2.0034 BFGS: 1837 15:42:58 -2081.423047 2.1920 BFGS: 1838 15:43:00 -2081.427780 2.2547 BFGS: 1839 15:43:01 -2081.430443 2.2763 BFGS: 1840 15:43:03 -2081.431870 2.2423 BFGS: 1841 15:43:04 -2081.432930 2.2186 BFGS: 1842 15:43:05 -2081.433639 2.2134 BFGS: 1843 15:43:07 -2081.434247 2.2072 BFGS: 1844 15:43:08 -2081.434798 2.2064 BFGS: 1845 15:43:09 -2081.435285 2.1912 BFGS: 1846 15:43:10 -2081.435788 2.1820 BFGS: 1847 15:43:11 -2081.436403 2.1631 BFGS: 1848 15:43:13 -2081.437281 2.1544 BFGS: 1849 15:43:14 -2081.438579 2.1397 BFGS: 1850 15:43:15 -2081.440645 2.1321 BFGS: 1851 15:43:17 -2081.443939 2.1064 BFGS: 1852 15:43:18 -2081.449715 2.1484 BFGS: 1853 15:43:20 -2081.459443 2.1518 BFGS: 1854 15:43:20 -2081.476533 2.2887 BFGS: 1855 15:43:21 -2081.502128 2.3696 BFGS: 1856 15:43:23 -2081.537407 2.2682 BFGS: 1857 15:43:24 -2081.566552 2.0143 BFGS: 1858 15:43:24 -2081.590713 1.7803 BFGS: 1859 15:43:25 -2081.610221 1.9395 BFGS: 1860 15:43:26 -2081.625829 2.0579 BFGS: 1861 15:43:28 -2081.637394 2.1393 BFGS: 1862 15:43:30 -2081.645160 2.1995 BFGS: 1863 15:43:31 -2081.649200 2.2519 BFGS: 1864 15:43:32 -2081.650032 2.2362 BFGS: 1865 15:43:33 -2081.650861 2.2091 BFGS: 1866 15:43:34 -2081.651074 2.1986 BFGS: 1867 15:43:35 -2081.651336 2.2014 BFGS: 1868 15:43:37 -2081.651488 2.2013 BFGS: 1869 15:43:38 -2081.651621 2.2157 BFGS: 1870 15:43:39 -2081.651705 2.2209 BFGS: 1871 15:43:40 -2081.651782 2.2238 BFGS: 1872 15:43:41 -2081.651850 2.2230 BFGS: 1873 15:43:42 -2081.651945 2.2203 BFGS: 1874 15:43:43 -2081.652082 2.2176 BFGS: 1875 15:43:44 -2081.652314 2.2140 BFGS: 1876 15:43:45 -2081.652803 2.2034 BFGS: 1877 15:43:45 -2081.653700 2.1832 BFGS: 1878 15:43:47 -2081.655534 2.1412 BFGS: 1879 15:43:48 -2081.659059 2.0487 BFGS: 1880 15:43:50 -2081.665776 1.8546 BFGS: 1881 15:43:51 -2081.674071 1.6085 BFGS: 1882 15:43:53 -2081.681733 1.3741 BFGS: 1883 15:43:53 -2081.688763 1.1526 BFGS: 1884 15:43:54 -2081.694189 1.1477 BFGS: 1885 15:43:55 -2081.696596 1.2495 BFGS: 1886 15:43:56 -2081.696966 1.2684 BFGS: 1887 15:43:57 -2081.697222 1.2610 BFGS: 1888 15:43:59 -2081.697284 1.2445 BFGS: 1889 15:44:00 -2081.697349 1.2144 BFGS: 1890 15:44:02 -2081.697380 1.2000 BFGS: 1891 15:44:03 -2081.697408 1.1888 BFGS: 1892 15:44:04 -2081.697429 1.1844 BFGS: 1893 15:44:06 -2081.697459 1.1805 BFGS: 1894 15:44:08 -2081.697499 1.1763 BFGS: 1895 15:44:10 -2081.697572 1.1682 BFGS: 1896 15:44:12 -2081.697709 1.1539 BFGS: 1897 15:44:14 -2081.697994 1.1286 BFGS: 1898 15:44:15 -2081.698581 1.0878 BFGS: 1899 15:44:17 -2081.699804 1.1291 BFGS: 1900 15:44:19 -2081.702159 1.2603 BFGS: 1901 15:44:21 -2081.706051 1.3500 BFGS: 1902 15:44:22 -2081.710746 1.2926 BFGS: 1903 15:44:23 -2081.714316 1.0728 BFGS: 1904 15:44:24 -2081.716012 1.0569 BFGS: 1905 15:44:25 -2081.716732 1.0509 BFGS: 1906 15:44:27 -2081.717121 1.0457 BFGS: 1907 15:44:28 -2081.717324 1.0560 BFGS: 1908 15:44:29 -2081.717399 1.0533 BFGS: 1909 15:44:30 -2081.717424 1.0496 BFGS: 1910 15:44:30 -2081.717436 1.0487 BFGS: 1911 15:44:32 -2081.717444 1.0497 BFGS: 1912 15:44:33 -2081.717450 1.0519 BFGS: 1913 15:44:34 -2081.717455 1.0544 BFGS: 1914 15:44:36 -2081.717457 1.0562 BFGS: 1915 15:44:37 -2081.717459 1.0572 BFGS: 1916 15:44:39 -2081.717460 1.0577 BFGS: 1917 15:44:41 -2081.717461 1.0580 BFGS: 1918 15:44:42 -2081.717462 1.0582 BFGS: 1919 15:44:42 -2081.717462 1.0583 BFGS: 1920 15:44:43 -2081.717463 1.0585 BFGS: 1921 15:44:44 -2081.717463 1.0586 BFGS: 1922 15:44:45 -2081.717463 1.0587 BFGS: 1923 15:44:47 -2081.717463 1.0587 BFGS: 1924 15:44:47 -2081.717463 1.0587 BFGS: 1925 15:44:48 -2081.717463 1.0586 BFGS: 1926 15:44:49 -2081.717463 1.0585 BFGS: 1927 15:44:50 -2081.717463 1.0584 BFGS: 1928 15:44:51 -2081.717463 1.0583 BFGS: 1929 15:44:53 -2081.717463 1.0583 BFGS: 1930 15:44:54 -2081.717463 1.0583 BFGS: 1931 15:44:55 -2081.717463 1.0583 BFGS: 1932 15:44:57 -2081.717463 1.0583 BFGS: 1933 15:44:59 -2081.717463 1.0583 BFGS: 1934 15:45:00 -2081.717463 1.0583 BFGS: 1935 15:45:02 -2081.717463 1.0583 BFGS: 1936 15:45:04 -2081.717463 1.0583 BFGS: 1937 15:45:05 -2081.717463 1.0583 BFGS: 1938 15:45:06 -2081.717463 1.0583 BFGS: 1939 15:45:07 -2081.717463 1.0583 BFGS: 1940 15:45:08 -2081.717463 1.0583 BFGS: 1941 15:45:11 -2081.717463 1.0583 BFGS: 1942 15:45:12 -2081.717463 1.0583 BFGS: 1943 15:45:13 -2081.717463 1.0581 BFGS: 1944 15:45:15 -2081.717463 1.0579 BFGS: 1945 15:45:15 -2081.717463 1.0576 BFGS: 1946 15:45:16 -2081.717464 1.0570 BFGS: 1947 15:45:18 -2081.717464 1.0559 BFGS: 1948 15:45:19 -2081.717466 1.0542 BFGS: 1949 15:45:21 -2081.717470 1.0514 BFGS: 1950 15:45:22 -2081.717480 1.0468 BFGS: 1951 15:45:24 -2081.717505 1.0393 BFGS: 1952 15:45:25 -2081.717571 1.0274 BFGS: 1953 15:45:27 -2081.717740 1.0074 BFGS: 1954 15:45:28 -2081.718136 0.9822 BFGS: 1955 15:45:29 -2081.719235 0.9331 BFGS: 1956 15:45:31 -2081.721985 0.8585 BFGS: 1957 15:45:32 -2081.728231 0.7541 BFGS: 1958 15:45:33 -2081.740295 0.6758 BFGS: 1959 15:45:34 -2081.756208 0.6268 BFGS: 1960 15:45:35 -2081.767688 0.4168 BFGS: 1961 15:45:36 -2081.770973 0.1062 BFGS: 1962 15:45:37 -2081.771348 0.0451 BFGS: 1963 15:45:39 -2081.771394 0.0341 BFGS: 1964 15:45:40 -2081.771404 0.0242 BFGS: 1965 15:45:42 -2081.771406 0.0244 BFGS: 1966 15:45:43 -2081.771406 0.0245 BFGS: 1967 15:45:45 -2081.771407 0.0245 BFGS: 1968 15:45:46 -2081.771407 0.0244 BFGS: 1969 15:45:47 -2081.771407 0.0243 BFGS: 1970 15:45:49 -2081.771407 0.0243 BFGS: 1971 15:45:51 -2081.771407 0.0242 BFGS: 1972 15:45:52 -2081.771407 0.0242 BFGS: 1973 15:45:53 -2081.771407 0.0242 BFGS: 1974 15:45:54 -2081.771407 0.0242 BFGS: 1975 15:45:55 -2081.771407 0.0242 BFGS: 1976 15:45:56 -2081.771407 0.0242 BFGS: 1977 15:45:56 -2081.771407 0.0242 BFGS: 1978 15:45:58 -2081.771407 0.0242 BFGS: 1979 15:45:59 -2081.771407 0.0242 BFGS: 1980 15:46:00 -2081.771407 0.0242 BFGS: 1981 15:46:00 -2081.771407 0.0242 BFGS: 1982 15:46:01 -2081.771407 0.0242 BFGS: 1983 15:46:03 -2081.771407 0.0242 BFGS: 1984 15:46:05 -2081.771407 0.0242 BFGS: 1985 15:46:06 -2081.771407 0.0242 BFGS: 1986 15:46:08 -2081.771407 0.0243 BFGS: 1987 15:46:09 -2081.771407 0.0243 BFGS: 1988 15:46:11 -2081.771407 0.0243 BFGS: 1989 15:46:13 -2081.771407 0.0244 BFGS: 1990 15:46:13 -2081.771407 0.0246 BFGS: 1991 15:46:15 -2081.771407 0.0247 BFGS: 1992 15:46:16 -2081.771407 0.0249 BFGS: 1993 15:46:17 -2081.771408 0.0247 BFGS: 1994 15:46:18 -2081.771410 0.0235 BFGS: 1995 15:46:19 -2081.771414 0.0218 BFGS: 1996 15:46:20 -2081.771420 0.0188 BFGS: 1997 15:46:21 -2081.771423 0.0092 BFGS: 1998 15:46:22 -2081.771424 0.0018 BFGS: 1999 15:46:24 -2081.771424 0.0004 BFGS: 2000 15:46:26 -2081.771424 0.0002 BFGS: 2001 15:46:27 -2081.771424 0.0001 BFGS: 2002 15:46:29 -2081.771424 0.0000 BFGS: 2003 15:46:30 -2081.771424 0.0000 BFGS: 2004 15:46:32 -2081.771424 0.0000 BFGS: 2005 15:46:34 -2081.771424 0.0000 BFGS: 2006 15:46:35 -2081.771424 0.0000 BFGS: 2007 15:46:36 -2081.771424 0.0000 BFGS: 2008 15:46:37 -2081.771424 0.0000 Minimization converged after 2008 steps. Maximum force component: 1.400596544515535e-08 eV/Angstrom Maximum stress component: 1.201651149790258e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.36621104 0.04812578 0.64267552] [0.63378896 0.95187422 0.35732448] [0.81920036 0.35148432 0.85381366] [0.18079964 0.64851568 0.14618634] [0.77078816 0.6949738 0.0174391 ] [0.22921184 0.3050262 0.9825609 ] [0.5491572 0.24298055 0.51210491] [0.4508428 0.75701945 0.48789509] [0.86736661 0.94833839 0.19727328] [0.13263339 0.05166161 0.80272672] [0.68053517 0.93291658 0.07791643] [0.31946483 0.06708342 0.92208357] [0.70328674 0.39142408 0.27342673] [0.29671326 0.60857592 0.72657327] [0.60009377 0.25448915 0.3098155 ] [0.39990623 0.74551085 0.6901845 ] [0.60107445 0.44355679 0.14674696] [0.39892555 0.55644321 0.85325304] [0.80227631 0.09933364 0.16358579] [0.19772369 0.90066636 0.83641421] [0.94152275 0.02319215 0.5130581 ] [0.05847725 0.97680785 0.4869419 ] [0.72980721 0.94747735 0.20925839] [0.27019279 0.05252265 0.79074161] [0.34410144 0.88105835 0.09630934] [0.65589856 0.11894165 0.90369066] [0.31192092 0.89442522 0.9714915 ] [0.68807908 0.10557478 0.0285085 ] [0.10891187 0.63764881 0.31642267] [0.89108813 0.36235119 0.68357733] [0.84849043 0.71539985 0.31922959] [0.15150957 0.28460015 0.68077041] [0.95914659 0.17743836 0.37555996] [0.04085341 0.82256164 0.62444004] [0.94660677 0.11135621 0.07148934] [0.05339323 0.88864379 0.92851066] [0.68772531 0.90073059 0.79611626] [0.31227469 0.09926941 0.20388374] [0.13863288 0.60588724 0.82549087] [0.86136712 0.39411276 0.17450913] [0.51115591 0.30272767 0.92047747] [0.48884409 0.69727233 0.07952253] [0.55311676 0.12337269 0.12442207] [0.44688324 0.87662731 0.87557793] [0.21539136 0.35890355 0.33042921] [0.78460864 0.64109645 0.66957079] [0.51718585 0.50360666 0.29794051] [0.48281415 0.49639334 0.70205949] [0.14470751 0.9479781 0.32458039] [0.85529249 0.0520219 0.67541961] [0.84669396 0.42393276 0.49342776] [0.15330604 0.57606724 0.50657224]] cellpar = Cell([[3.8643971792276313, -0.7640252544742885, -1.1811174047943191], [0.015155233222401945, 3.237914454513581, 0.26818102666928484], [-1.7929275872053247, -0.8614173230513114, 4.934965258770034]]) forces = [[-1.83487224e-09 -7.40069730e-09 5.41478423e-09] [ 1.83487224e-09 7.40069730e-09 -5.41478423e-09] [ 5.05792900e-09 -3.81492876e-09 3.66647814e-11] [-5.05792900e-09 3.81492876e-09 -3.66647814e-11] [-1.19928474e-09 -4.93125915e-09 5.10041682e-09] [ 1.19928474e-09 4.93125915e-09 -5.10041682e-09] [-5.44955342e-09 6.57058002e-09 5.99986140e-09] [ 5.44955342e-09 -6.57058002e-09 -5.99986140e-09] [ 1.39851418e-09 5.19383682e-09 6.16692695e-09] [-1.39851418e-09 -5.19383682e-09 -6.16692695e-09] [-8.57693117e-09 -6.21879820e-09 -3.76992048e-09] [ 8.57693117e-09 6.21879820e-09 3.76992048e-09] [-8.10076066e-10 2.69056788e-09 4.38916327e-09] [ 8.10076066e-10 -2.69056788e-09 -4.38916327e-09] [-4.09274891e-09 -3.82015939e-09 -1.46460258e-09] [ 4.09274891e-09 3.82015939e-09 1.46460258e-09] [-1.03849485e-10 -1.01950205e-09 -7.83105178e-12] [ 1.03849485e-10 1.01950205e-09 7.83105178e-12] [-3.99893795e-10 1.80294669e-09 8.12533859e-09] [ 3.99893795e-10 -1.80294669e-09 -8.12533859e-09] [ 4.86054092e-09 -2.89885068e-09 -3.11302012e-09] [-4.86054092e-09 2.89885068e-09 3.11302012e-09] [ 2.98584984e-09 -2.25392510e-09 5.18180166e-09] [-2.98584984e-09 2.25392510e-09 -5.18180166e-09] [ 3.94335982e-10 3.05530334e-09 5.04940998e-09] [-3.94335982e-10 -3.05530334e-09 -5.04940998e-09] [-5.94375243e-13 -3.32994145e-09 -4.40423894e-09] [ 5.94375243e-13 3.32994145e-09 4.40423894e-09] [-2.96788264e-09 -6.84912775e-09 -3.52109055e-09] [ 2.96788264e-09 6.84912775e-09 3.52109055e-09] [ 5.32419594e-09 1.10352779e-09 1.45165484e-09] [-5.32419594e-09 -1.10352779e-09 -1.45165484e-09] [-3.90290890e-09 -2.65346353e-09 -1.40059654e-08] [ 3.90290890e-09 2.65346353e-09 1.40059654e-08] [ 6.80325892e-09 -4.87256579e-10 -3.08930283e-09] [-6.80325892e-09 4.87256579e-10 3.08930283e-09] [-1.31710785e-09 2.75623240e-10 -3.72431683e-10] [ 1.31710785e-09 -2.75623240e-10 3.72431683e-10] [-4.09652509e-09 3.00767414e-09 1.83257334e-09] [ 4.09652509e-09 -3.00767414e-09 -1.83257334e-09] [-8.22915105e-10 3.64353533e-10 1.05354521e-08] [ 8.22915105e-10 -3.64353533e-10 -1.05354521e-08] [-5.94440994e-09 1.83540794e-09 -3.06952978e-09] [ 5.94440994e-09 -1.83540794e-09 3.06952978e-09] [ 4.07989132e-09 2.28309910e-09 4.04637089e-09] [-4.07989132e-09 -2.28309910e-09 -4.04637089e-09] [-2.82887219e-09 -1.13889804e-08 6.65054059e-09] [ 2.82887219e-09 1.13889804e-08 -6.65054059e-09] [-3.51738362e-10 6.02169588e-09 -4.02747193e-09] [ 3.51738362e-10 -6.02169588e-09 4.02747193e-09] [-2.62044528e-10 -3.45637550e-09 -9.07131252e-09] [ 2.62044528e-10 3.45637550e-09 9.07131252e-09]] stress = [ 1.20165115e-09 -3.99014399e-10 -6.23251026e-10 -1.68049433e-10 -2.99967453e-10 -3.54875592e-11] energy per atom = -40.03406585489359 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0