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 16:55:25 -170.759005 150.558022 BFGS: 1 16:55:26 -236.354374 54.913655 BFGS: 2 16:55:26 -248.460108 57.256511 BFGS: 3 16:55:27 -258.004967 49.594646 BFGS: 4 16:55:27 -260.401507 56.949627 BFGS: 5 16:55:28 -266.144424 35.268920 BFGS: 6 16:55:28 -272.232049 31.791435 BFGS: 7 16:55:29 -277.663472 24.340176 BFGS: 8 16:55:30 -282.072516 21.075476 BFGS: 9 16:55:31 -286.752304 15.249101 BFGS: 10 16:55:32 -290.067571 13.660635 BFGS: 11 16:55:32 -292.754283 11.567366 BFGS: 12 16:55:33 -293.855297 17.145444 BFGS: 13 16:55:33 -291.847204 37.862857 BFGS: 14 16:55:34 -294.457199 15.054447 BFGS: 15 16:55:34 -291.513605 38.660772 BFGS: 16 16:55:35 -291.357199 17.903228 BFGS: 17 16:55:35 -293.407198 22.049510 BFGS: 18 16:55:36 -292.768022 41.424632 BFGS: 19 16:55:36 -286.949312 56.218381 BFGS: 20 16:55:37 -290.240444 27.117511 BFGS: 21 16:55:37 -291.556969 33.295275 BFGS: 22 16:55:37 -291.359531 26.647925 BFGS: 23 16:55:37 -294.233500 31.593183 BFGS: 24 16:55:38 -293.744715 25.769253 BFGS: 25 16:55:38 -289.645436 32.406401 BFGS: 26 16:55:38 -293.755111 28.128151 BFGS: 27 16:55:39 -294.975470 15.112467 BFGS: 28 16:55:40 -291.589605 36.078453 BFGS: 29 16:55:41 -293.684238 19.697981 BFGS: 30 16:55:41 -296.953434 8.853604 BFGS: 31 16:55:42 -296.940703 11.046408 BFGS: 32 16:55:42 -297.555895 12.045709 BFGS: 33 16:55:43 -297.430899 25.827552 BFGS: 34 16:55:44 -298.491424 11.137700 BFGS: 35 16:55:44 -300.469684 4.634731 BFGS: 36 16:55:45 -301.359970 4.625697 BFGS: 37 16:55:45 -302.168649 5.312204 BFGS: 38 16:55:45 -302.973646 6.276119 BFGS: 39 16:55:46 -303.774648 7.766706 BFGS: 40 16:55:46 -304.569314 9.267753 BFGS: 41 16:55:47 -305.358494 10.957587 BFGS: 42 16:55:48 -306.148862 12.637057 BFGS: 43 16:55:48 -306.938269 14.512112 BFGS: 44 16:55:49 -307.726939 16.571194 BFGS: 45 16:55:49 -308.514654 18.992382 BFGS: 46 16:55:49 -309.297510 21.384121 BFGS: 47 16:55:49 -310.067059 23.519107 BFGS: 48 16:55:50 -310.818907 25.201000 BFGS: 49 16:55:50 -311.565799 26.570754 BFGS: 50 16:55:50 -312.321773 28.238970 BFGS: 51 16:55:51 -313.079256 29.887011 BFGS: 52 16:55:51 -313.833792 31.492581 BFGS: 53 16:55:51 -314.579653 32.955154 BFGS: 54 16:55:52 -315.319557 34.213698 BFGS: 55 16:55:52 -316.064616 35.177557 BFGS: 56 16:55:53 -316.821520 35.871755 BFGS: 57 16:55:53 -317.575827 36.200212 BFGS: 58 16:55:54 -318.318119 36.603713 BFGS: 59 16:55:54 -319.041861 36.250431 BFGS: 60 16:55:55 -319.749354 36.598214 BFGS: 61 16:55:55 -320.439788 35.494318 BFGS: 62 16:55:56 -321.091764 35.644158 BFGS: 63 16:55:56 -321.727585 34.619099 BFGS: 64 16:55:56 -322.389650 34.338298 BFGS: 65 16:55:57 -323.068338 34.140476 BFGS: 66 16:55:57 -323.752510 33.577477 BFGS: 67 16:55:57 -324.435854 33.172710 BFGS: 68 16:55:57 -325.117238 32.441755 BFGS: 69 16:55:58 -325.797446 32.094358 BFGS: 70 16:55:58 -326.482111 31.146335 BFGS: 71 16:55:58 -327.172997 30.919534 BFGS: 72 16:55:59 -327.872746 29.820312 BFGS: 73 16:55:59 -328.583255 29.039171 BFGS: 74 16:55:59 -329.298378 28.362889 BFGS: 75 16:56:00 -330.018480 27.527287 BFGS: 76 16:56:00 -330.952817 30.482893 BFGS: 77 16:56:00 -331.898796 32.190774 BFGS: 78 16:56:01 -333.586617 30.916686 BFGS: 79 16:56:01 -335.895643 29.101726 BFGS: 80 16:56:01 -338.628786 26.131977 BFGS: 81 16:56:02 -341.437165 25.924613 BFGS: 82 16:56:02 -344.012519 25.940602 BFGS: 83 16:56:02 -345.655797 26.322551 BFGS: 84 16:56:03 -347.125073 24.710632 BFGS: 85 16:56:03 -348.641937 23.684798 BFGS: 86 16:56:03 -350.126133 22.537801 BFGS: 87 16:56:04 -351.612765 21.512811 BFGS: 88 16:56:04 -352.981400 20.575832 BFGS: 89 16:56:05 -354.371723 19.790659 BFGS: 90 16:56:05 -355.622397 19.339072 BFGS: 91 16:56:05 -356.878797 18.756957 BFGS: 92 16:56:06 -358.061534 19.966045 BFGS: 93 16:56:06 -359.239356 20.526549 BFGS: 94 16:56:06 -360.387016 21.387569 BFGS: 95 16:56:07 -361.540161 22.023818 BFGS: 96 16:56:07 -362.692898 22.763543 BFGS: 97 16:56:08 -363.840073 23.446901 BFGS: 98 16:56:08 -364.974951 24.159748 BFGS: 99 16:56:08 -366.093401 24.875372 BFGS: 100 16:56:09 -367.186232 25.573260 BFGS: 101 16:56:09 -368.233494 26.048868 BFGS: 102 16:56:09 -369.233813 26.095297 BFGS: 103 16:56:10 -370.239776 25.889338 BFGS: 104 16:56:10 -371.274228 26.724254 BFGS: 105 16:56:11 -372.295839 28.420995 BFGS: 106 16:56:11 -373.311490 29.777575 BFGS: 107 16:56:11 -374.278470 30.938193 BFGS: 108 16:56:11 -375.261584 31.571672 BFGS: 109 16:56:12 -376.202523 32.414801 BFGS: 110 16:56:12 -377.148886 32.833917 BFGS: 111 16:56:12 -378.065069 33.450120 BFGS: 112 16:56:13 -378.968180 33.761963 BFGS: 113 16:56:13 -379.862413 34.232113 BFGS: 114 16:56:13 -380.748967 34.519198 BFGS: 115 16:56:14 -381.633316 34.853108 BFGS: 116 16:56:14 -382.513713 35.124511 BFGS: 117 16:56:14 -383.391905 35.386366 BFGS: 118 16:56:15 -384.266197 35.622364 BFGS: 119 16:56:15 -385.137941 35.842152 BFGS: 120 16:56:15 -386.006351 36.047169 BFGS: 121 16:56:16 -386.873677 36.232432 BFGS: 122 16:56:16 -387.737832 36.408283 BFGS: 123 16:56:16 -388.601195 36.556691 BFGS: 124 16:56:17 -389.459056 36.704618 BFGS: 125 16:56:17 -390.315661 36.774336 BFGS: 126 16:56:17 -391.158619 36.903808 BFGS: 127 16:56:17 -392.004470 36.855943 BFGS: 128 16:56:18 -392.833442 36.882621 BFGS: 129 16:56:18 -393.658276 36.831087 BFGS: 130 16:56:18 -394.478734 36.782608 BFGS: 131 16:56:19 -395.289419 37.282156 BFGS: 132 16:56:19 -396.099278 37.757674 BFGS: 133 16:56:19 -396.903456 38.093556 BFGS: 134 16:56:19 -397.703474 38.408777 BFGS: 135 16:56:20 -398.501247 38.560726 BFGS: 136 16:56:20 -399.291705 38.732556 BFGS: 137 16:56:20 -400.084158 38.730133 BFGS: 138 16:56:21 -400.869691 40.951776 BFGS: 139 16:56:21 -401.658399 43.464121 BFGS: 140 16:56:21 -402.444730 45.955868 BFGS: 141 16:56:22 -403.233060 48.467897 BFGS: 142 16:56:22 -404.021329 50.945325 BFGS: 143 16:56:22 -404.810806 53.476910 BFGS: 144 16:56:23 -405.599839 55.925996 BFGS: 145 16:56:23 -406.390390 58.452616 BFGS: 146 16:56:23 -407.180163 60.888177 BFGS: 147 16:56:24 -407.971504 63.388800 BFGS: 148 16:56:24 -408.761932 65.778291 BFGS: 149 16:56:24 -409.552823 68.223103 BFGS: 150 16:56:24 -410.342977 70.557160 BFGS: 151 16:56:25 -411.133618 72.914292 BFGS: 152 16:56:25 -411.923181 75.154599 BFGS: 153 16:56:25 -412.713948 77.378809 BFGS: 154 16:56:26 -413.504038 79.504733 BFGS: 155 16:56:26 -414.294861 81.572891 BFGS: 156 16:56:26 -415.086382 83.531551 BFGS: 157 16:56:26 -415.877312 85.419436 BFGS: 158 16:56:27 -416.670767 87.160823 BFGS: 159 16:56:27 -417.459232 88.825661 BFGS: 160 16:56:27 -418.254225 90.291539 BFGS: 161 16:56:27 -419.039440 91.642691 BFGS: 162 16:56:28 -419.831257 92.854444 BFGS: 163 16:56:28 -420.613754 93.724252 BFGS: 164 16:56:28 -421.399240 94.734493 BFGS: 165 16:56:29 -422.181433 95.122244 BFGS: 166 16:56:29 -422.960865 95.730434 BFGS: 167 16:56:29 -423.743607 96.078072 BFGS: 168 16:56:30 -424.524015 96.336700 BFGS: 169 16:56:30 -425.305134 96.526988 BFGS: 170 16:56:31 -426.083575 96.481623 BFGS: 171 16:56:31 -426.861086 96.469370 BFGS: 172 16:56:31 -427.635042 96.079344 BFGS: 173 16:56:32 -428.407336 95.896311 BFGS: 174 16:56:32 -429.175247 95.187600 BFGS: 175 16:56:33 -429.944093 94.824453 BFGS: 176 16:56:33 -430.708580 93.958978 BFGS: 177 16:56:34 -431.477822 93.361726 BFGS: 178 16:56:34 -432.243202 92.474828 BFGS: 179 16:56:34 -433.015304 91.672847 BFGS: 180 16:56:34 -433.786483 90.793594 BFGS: 181 16:56:35 -434.560989 89.882716 BFGS: 182 16:56:35 -435.336244 88.920438 BFGS: 183 16:56:35 -436.113543 87.938283 BFGS: 184 16:56:36 -436.891840 86.921559 BFGS: 185 16:56:36 -437.671669 85.852815 BFGS: 186 16:56:36 -438.452399 84.794422 BFGS: 187 16:56:37 -439.234375 83.681495 BFGS: 188 16:56:37 -440.016759 82.557692 BFGS: 189 16:56:37 -440.801100 81.449313 BFGS: 190 16:56:38 -441.584934 80.270916 BFGS: 191 16:56:38 -442.370997 79.145509 BFGS: 192 16:56:38 -443.157684 77.953768 BFGS: 193 16:56:38 -443.945775 76.824938 BFGS: 194 16:56:39 -444.732968 77.687651 BFGS: 195 16:56:39 -445.519755 78.894820 BFGS: 196 16:56:39 -446.303037 80.055061 BFGS: 197 16:56:40 -447.084650 81.156256 BFGS: 198 16:56:40 -447.859122 82.099792 BFGS: 199 16:56:41 -448.633589 83.231190 BFGS: 200 16:56:41 -449.397504 83.868886 BFGS: 201 16:56:41 -450.164094 85.095363 BFGS: 202 16:56:42 -450.922092 85.629467 BFGS: 203 16:56:42 -451.680354 86.668540 BFGS: 204 16:56:42 -452.435222 87.340128 BFGS: 205 16:56:43 -453.188916 88.224417 BFGS: 206 16:56:43 -453.941589 88.991040 BFGS: 207 16:56:43 -454.692742 89.812178 BFGS: 208 16:56:44 -455.443873 90.598906 BFGS: 209 16:56:44 -456.193349 91.382261 BFGS: 210 16:56:44 -456.942654 92.179515 BFGS: 211 16:56:44 -457.691019 92.925076 BFGS: 212 16:56:44 -458.439561 93.733019 BFGS: 213 16:56:44 -459.187266 94.437274 BFGS: 214 16:56:44 -459.934403 95.232490 BFGS: 215 16:56:44 -460.681918 95.895620 BFGS: 216 16:56:44 -461.427633 96.634471 BFGS: 217 16:56:44 -462.174391 97.274271 BFGS: 218 16:56:44 -462.919670 97.872725 BFGS: 219 16:56:45 -463.665782 98.504092 BFGS: 220 16:56:45 -464.411412 98.970792 BFGS: 221 16:56:45 -465.156743 99.514537 BFGS: 222 16:56:45 -465.902517 99.852688 BFGS: 223 16:56:45 -466.646096 100.259167 BFGS: 224 16:56:45 -467.391722 100.477422 BFGS: 225 16:56:45 -468.134038 100.678071 BFGS: 226 16:56:45 -468.878225 100.808574 BFGS: 227 16:56:45 -469.620284 100.817412 BFGS: 228 16:56:45 -470.362895 100.824948 BFGS: 229 16:56:45 -471.104360 100.746969 BFGS: 230 16:56:45 -471.844652 100.625238 BFGS: 231 16:56:45 -472.582943 100.430353 BFGS: 232 16:56:46 -473.319475 100.180789 BFGS: 233 16:56:46 -474.053476 99.922846 BFGS: 234 16:56:46 -474.785434 99.519872 BFGS: 235 16:56:47 -475.515329 99.236001 BFGS: 236 16:56:47 -476.243227 98.770962 BFGS: 237 16:56:47 -476.970390 98.372760 BFGS: 238 16:56:47 -477.695354 97.869072 BFGS: 239 16:56:48 -478.421099 97.360949 BFGS: 240 16:56:48 -479.144155 96.829886 BFGS: 241 16:56:49 -479.869023 96.234244 BFGS: 242 16:56:49 -480.591796 95.651192 BFGS: 243 16:56:49 -481.316635 94.998262 BFGS: 244 16:56:50 -482.039825 94.343817 BFGS: 245 16:56:50 -482.764655 93.630446 BFGS: 246 16:56:50 -483.490902 92.973425 BFGS: 247 16:56:50 -484.215941 92.142120 BFGS: 248 16:56:51 -484.946536 91.507931 BFGS: 249 16:56:51 -485.676507 91.170129 BFGS: 250 16:56:51 -486.412341 90.892139 BFGS: 251 16:56:52 -487.151512 90.703018 BFGS: 252 16:56:52 -487.894973 90.533460 BFGS: 253 16:56:52 -488.640217 90.339474 BFGS: 254 16:56:52 -489.387679 90.185051 BFGS: 255 16:56:53 -490.136239 89.967360 BFGS: 256 16:56:53 -490.886393 89.824928 BFGS: 257 16:56:53 -491.637450 89.592297 BFGS: 258 16:56:53 -492.389186 89.426933 BFGS: 259 16:56:54 -493.141722 89.185128 BFGS: 260 16:56:54 -493.893592 88.972958 BFGS: 261 16:56:54 -494.646182 88.702261 BFGS: 262 16:56:55 -495.396219 88.429388 BFGS: 263 16:56:55 -496.146886 88.094084 BFGS: 264 16:56:55 -496.895422 87.720253 BFGS: 265 16:56:56 -497.642419 87.283371 BFGS: 266 16:56:56 -498.387823 86.813879 BFGS: 267 16:56:56 -499.131256 86.282476 BFGS: 268 16:56:56 -499.873992 85.742033 BFGS: 269 16:56:56 -500.614587 85.128789 BFGS: 270 16:56:57 -501.355625 84.559462 BFGS: 271 16:56:57 -502.094650 83.878535 BFGS: 272 16:56:57 -502.834036 83.297064 BFGS: 273 16:56:57 -503.572200 82.573363 BFGS: 274 16:56:57 -504.310586 81.954012 BFGS: 275 16:56:57 -505.049346 81.218532 BFGS: 276 16:56:57 -505.787445 80.550755 BFGS: 277 16:56:58 -506.527021 79.832495 BFGS: 278 16:56:58 -507.266672 79.108405 BFGS: 279 16:56:59 -508.008031 78.390867 BFGS: 280 16:56:59 -508.750477 77.637732 BFGS: 281 16:56:59 -509.493789 76.901356 BFGS: 282 16:56:59 -510.238428 76.129422 BFGS: 283 16:57:00 -510.984323 75.368466 BFGS: 284 16:57:00 -511.731511 74.576683 BFGS: 285 16:57:00 -512.479851 73.798337 BFGS: 286 16:57:01 -513.229141 73.193574 BFGS: 287 16:57:01 -513.979917 72.837403 BFGS: 288 16:57:01 -514.731078 72.476201 BFGS: 289 16:57:01 -515.483426 72.059921 BFGS: 290 16:57:01 -516.237350 71.693267 BFGS: 291 16:57:01 -516.992445 71.239922 BFGS: 292 16:57:01 -517.749192 70.847506 BFGS: 293 16:57:02 -518.507749 70.366182 BFGS: 294 16:57:02 -519.268343 69.947157 BFGS: 295 16:57:02 -520.031009 69.454932 BFGS: 296 16:57:03 -520.795925 69.020584 BFGS: 297 16:57:03 -521.562441 68.541026 BFGS: 298 16:57:03 -522.331540 68.089131 BFGS: 299 16:57:04 -523.102080 67.617739 BFGS: 300 16:57:04 -523.874889 67.152896 BFGS: 301 16:57:04 -524.648193 66.692843 BFGS: 302 16:57:04 -525.422681 66.231482 BFGS: 303 16:57:05 -526.197350 65.768396 BFGS: 304 16:57:05 -526.972964 65.312188 BFGS: 305 16:57:05 -527.748022 64.845275 BFGS: 306 16:57:05 -528.524374 64.368602 BFGS: 307 16:57:06 -529.299636 63.900496 BFGS: 308 16:57:06 -530.075926 63.418848 BFGS: 309 16:57:07 -530.850595 62.940765 BFGS: 310 16:57:07 -531.624913 62.440434 BFGS: 311 16:57:07 -532.396931 61.966985 BFGS: 312 16:57:08 -533.167495 61.437886 BFGS: 313 16:57:08 -533.936493 60.955557 BFGS: 314 16:57:08 -534.703366 60.405110 BFGS: 315 16:57:08 -535.469601 59.891088 BFGS: 316 16:57:09 -536.234925 59.341678 BFGS: 317 16:57:09 -537.000248 58.794286 BFGS: 318 16:57:09 -537.765332 58.234491 BFGS: 319 16:57:10 -538.530475 57.661016 BFGS: 320 16:57:10 -539.294937 57.068100 BFGS: 321 16:57:10 -540.058970 56.464478 BFGS: 322 16:57:11 -540.822151 55.842690 BFGS: 323 16:57:11 -541.583370 55.207325 BFGS: 324 16:57:11 -542.342776 54.548141 BFGS: 325 16:57:11 -543.100313 53.871579 BFGS: 326 16:57:12 -543.855412 53.192588 BFGS: 327 16:57:12 -544.607967 53.195162 BFGS: 328 16:57:12 -545.358015 53.215214 BFGS: 329 16:57:12 -546.105477 53.277558 BFGS: 330 16:57:13 -546.850373 53.303486 BFGS: 331 16:57:13 -547.593382 53.317406 BFGS: 332 16:57:13 -548.334376 53.352838 BFGS: 333 16:57:14 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16:59:26 -1511.665646 66.699720 BFGS: 719 16:59:26 -1516.905033 65.300433 BFGS: 720 16:59:27 -1522.691980 63.851319 BFGS: 721 16:59:27 -1528.294343 65.634797 BFGS: 722 16:59:27 -1534.560610 67.421555 BFGS: 723 16:59:28 -1539.788024 68.804367 BFGS: 724 16:59:28 -1545.830879 70.134550 BFGS: 725 16:59:29 -1550.125385 70.856875 BFGS: 726 16:59:29 -1555.528027 71.049074 BFGS: 727 16:59:30 -1559.091681 71.543162 BFGS: 728 16:59:30 -1564.406341 70.841181 BFGS: 729 16:59:31 -1568.936927 70.907615 BFGS: 730 16:59:31 -1573.747715 70.581092 BFGS: 731 16:59:31 -1578.913098 69.474993 BFGS: 732 16:59:31 -1583.558529 69.884119 BFGS: 733 16:59:32 -1588.812654 69.189658 BFGS: 734 16:59:32 -1593.593204 71.176055 BFGS: 735 16:59:33 -1598.675711 71.146884 BFGS: 736 16:59:33 -1603.658298 72.502062 BFGS: 737 16:59:34 -1608.643659 72.864419 BFGS: 738 16:59:35 -1613.717837 73.682379 BFGS: 739 16:59:35 -1618.653018 74.063431 BFGS: 740 16:59:35 -1623.684323 74.445565 BFGS: 741 16:59:36 -1628.563394 74.626313 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51.579615 BFGS: 766 16:59:46 -1751.864751 51.022851 BFGS: 767 16:59:47 -1755.656049 50.033204 BFGS: 768 16:59:47 -1759.203772 49.467430 BFGS: 769 16:59:47 -1762.561623 48.473194 BFGS: 770 16:59:47 -1765.706376 48.093144 BFGS: 771 16:59:48 -1768.727187 46.984713 BFGS: 772 16:59:48 -1771.555767 46.833081 BFGS: 773 16:59:49 -1774.317830 45.835346 BFGS: 774 16:59:49 -1776.921118 45.634044 BFGS: 775 16:59:49 -1779.464565 44.975917 BFGS: 776 16:59:50 -1781.903529 44.698605 BFGS: 777 16:59:50 -1784.277775 44.264862 BFGS: 778 16:59:50 -1786.581456 43.995778 BFGS: 779 16:59:50 -1788.827832 43.678027 BFGS: 780 16:59:51 -1791.025669 43.446816 BFGS: 781 16:59:51 -1793.175243 43.174609 BFGS: 782 16:59:51 -1795.289275 42.966554 BFGS: 783 16:59:51 -1797.364742 42.714162 BFGS: 784 16:59:52 -1799.418422 42.516801 BFGS: 785 16:59:52 -1801.442680 42.257450 BFGS: 786 16:59:52 -1803.452170 42.057300 BFGS: 787 16:59:53 -1805.442575 41.781715 BFGS: 788 16:59:53 -1807.422445 41.585513 BFGS: 789 16:59:53 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17:00:00 -1852.670539 45.035593 BFGS: 814 17:00:00 -1854.223114 44.519974 BFGS: 815 17:00:01 -1855.777869 44.566252 BFGS: 816 17:00:01 -1857.292167 43.774527 BFGS: 817 17:00:01 -1858.836382 43.304612 BFGS: 818 17:00:02 -1860.379202 42.246423 BFGS: 819 17:00:02 -1861.973914 41.224788 BFGS: 820 17:00:03 -1863.593677 39.829822 BFGS: 821 17:00:03 -1865.286498 38.198027 BFGS: 822 17:00:03 -1867.032704 36.357897 BFGS: 823 17:00:03 -1868.855426 33.966898 BFGS: 824 17:00:04 -1870.742217 31.883680 BFGS: 825 17:00:04 -1872.634045 31.139861 BFGS: 826 17:00:04 -1874.354664 29.942579 BFGS: 827 17:00:05 -1876.243415 29.739090 BFGS: 828 17:00:05 -1877.939411 28.388120 BFGS: 829 17:00:05 -1879.989078 27.507993 BFGS: 830 17:00:06 -1881.706657 29.264702 BFGS: 831 17:00:06 -1882.950028 28.725916 BFGS: 832 17:00:06 -1883.966990 28.645063 BFGS: 833 17:00:07 -1884.825404 28.148322 BFGS: 834 17:00:07 -1885.622967 27.270556 BFGS: 835 17:00:07 -1886.363851 26.644084 BFGS: 836 17:00:07 -1887.077264 25.659206 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27.540663 BFGS: 861 17:00:16 -1903.812096 27.588790 BFGS: 862 17:00:17 -1904.598082 27.546581 BFGS: 863 17:00:17 -1905.397926 27.421355 BFGS: 864 17:00:17 -1906.221452 27.203097 BFGS: 865 17:00:18 -1907.076998 26.879362 BFGS: 866 17:00:18 -1907.978151 27.090557 BFGS: 867 17:00:18 -1908.931964 27.973255 BFGS: 868 17:00:19 -1909.962162 28.772071 BFGS: 869 17:00:19 -1911.063782 29.595781 BFGS: 870 17:00:19 -1912.254262 30.179317 BFGS: 871 17:00:19 -1913.493344 30.776626 BFGS: 872 17:00:20 -1914.775725 30.860199 BFGS: 873 17:00:20 -1916.012201 30.968872 BFGS: 874 17:00:20 -1917.177877 30.471741 BFGS: 875 17:00:21 -1918.252759 30.032339 BFGS: 876 17:00:21 -1919.244378 29.280520 BFGS: 877 17:00:21 -1920.181874 28.574798 BFGS: 878 17:00:22 -1921.080673 27.934454 BFGS: 879 17:00:22 -1921.964669 27.932196 BFGS: 880 17:00:22 -1922.852493 27.899565 BFGS: 881 17:00:22 -1923.754138 27.764719 BFGS: 882 17:00:23 -1924.692815 27.812100 BFGS: 883 17:00:23 -1925.668060 28.194113 BFGS: 884 17:00:23 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17:00:31 -1960.290119 24.177485 BFGS: 909 17:00:32 -1961.375124 23.815311 BFGS: 910 17:00:32 -1962.481176 23.406494 BFGS: 911 17:00:32 -1963.549238 22.914155 BFGS: 912 17:00:33 -1964.640290 22.941501 BFGS: 913 17:00:33 -1965.714708 23.057914 BFGS: 914 17:00:33 -1966.807471 24.157952 BFGS: 915 17:00:33 -1967.902324 26.406488 BFGS: 916 17:00:34 -1969.010194 28.755951 BFGS: 917 17:00:34 -1970.128238 30.933203 BFGS: 918 17:00:34 -1971.255890 33.117437 BFGS: 919 17:00:35 -1972.393808 34.931281 BFGS: 920 17:00:35 -1973.490064 36.578331 BFGS: 921 17:00:36 -1974.611552 37.489311 BFGS: 922 17:00:36 -1975.719080 38.250928 BFGS: 923 17:00:36 -1976.943445 37.602664 BFGS: 924 17:00:37 -1978.173896 37.193618 BFGS: 925 17:00:37 -1979.540207 34.207299 BFGS: 926 17:00:37 -1980.873620 32.440198 BFGS: 927 17:00:38 -1982.056896 28.282862 BFGS: 928 17:00:38 -1983.194751 24.932843 BFGS: 929 17:00:39 -1984.050908 22.133120 BFGS: 930 17:00:39 -1984.787751 22.680205 BFGS: 931 17:00:39 -1985.482102 21.849169 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15.182035 BFGS: 956 17:00:48 -1997.640079 15.609375 BFGS: 957 17:00:48 -1997.987211 15.529943 BFGS: 958 17:00:48 -1998.279812 15.546803 BFGS: 959 17:00:49 -1998.548174 16.364502 BFGS: 960 17:00:49 -1998.785779 17.706927 BFGS: 961 17:00:49 -1998.968552 18.282812 BFGS: 962 17:00:50 -1999.171799 17.577555 BFGS: 963 17:00:50 -1999.360402 16.112190 BFGS: 964 17:00:50 -1999.544794 14.142548 BFGS: 965 17:00:51 -1999.706076 12.677128 BFGS: 966 17:00:51 -1999.857869 12.692206 BFGS: 967 17:00:52 -1999.992097 12.921920 BFGS: 968 17:00:52 -2000.122215 13.381390 BFGS: 969 17:00:52 -2000.258640 14.215676 BFGS: 970 17:00:53 -2000.412622 15.091440 BFGS: 971 17:00:53 -2000.583219 15.351168 BFGS: 972 17:00:53 -2000.773890 15.292800 BFGS: 973 17:00:54 -2000.968951 14.791768 BFGS: 974 17:00:54 -2001.150504 14.246675 BFGS: 975 17:00:54 -2001.311285 13.891223 BFGS: 976 17:00:55 -2001.470168 13.631052 BFGS: 977 17:00:55 -2001.640397 13.445535 BFGS: 978 17:00:55 -2001.803464 13.022436 BFGS: 979 17:00:56 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BFGS: 1633 17:05:11 -2062.971044 4.898536 BFGS: 1634 17:05:12 -2062.971097 4.905306 BFGS: 1635 17:05:12 -2062.971188 4.919692 BFGS: 1636 17:05:13 -2062.971222 4.923217 BFGS: 1637 17:05:13 -2062.971353 4.935366 BFGS: 1638 17:05:14 -2062.971516 4.938169 BFGS: 1639 17:05:14 -2062.971942 4.940725 BFGS: 1640 17:05:14 -2062.972803 4.930813 BFGS: 1641 17:05:15 -2062.974660 4.907190 BFGS: 1642 17:05:15 -2062.978653 4.839825 BFGS: 1643 17:05:16 -2062.986571 4.720384 BFGS: 1644 17:05:16 -2063.002216 4.505157 BFGS: 1645 17:05:17 -2063.032330 4.517163 BFGS: 1646 17:05:17 -2063.090819 4.981169 BFGS: 1647 17:05:18 -2063.204752 5.491662 BFGS: 1648 17:05:18 -2063.414918 5.805878 BFGS: 1649 17:05:19 -2063.771702 5.620536 BFGS: 1650 17:05:19 -2064.255311 4.579023 BFGS: 1651 17:05:20 -2064.541656 3.818255 BFGS: 1652 17:05:20 -2064.742479 2.871461 BFGS: 1653 17:05:21 -2064.831416 2.267090 BFGS: 1654 17:05:21 -2064.922466 1.582884 BFGS: 1655 17:05:22 -2064.940312 1.781412 BFGS: 1656 17:05:22 -2064.946931 1.871659 BFGS: 1657 17:05:22 -2064.951043 1.889565 BFGS: 1658 17:05:23 -2064.952933 1.836362 BFGS: 1659 17:05:23 -2064.953856 1.790056 BFGS: 1660 17:05:24 -2064.954510 1.736501 BFGS: 1661 17:05:24 -2064.954954 1.723190 BFGS: 1662 17:05:24 -2064.955248 1.724829 BFGS: 1663 17:05:25 -2064.955422 1.740218 BFGS: 1664 17:05:25 -2064.955531 1.749670 BFGS: 1665 17:05:26 -2064.955594 1.754875 BFGS: 1666 17:05:26 -2064.955635 1.753985 BFGS: 1667 17:05:27 -2064.955658 1.750342 BFGS: 1668 17:05:28 -2064.955674 1.744750 BFGS: 1669 17:05:28 -2064.955681 1.742455 BFGS: 1670 17:05:28 -2064.955687 1.740635 BFGS: 1671 17:05:29 -2064.955688 1.741038 BFGS: 1672 17:05:30 -2064.955690 1.742673 BFGS: 1673 17:05:30 -2064.955690 1.743126 BFGS: 1674 17:05:31 -2064.955690 1.743461 BFGS: 1675 17:05:31 -2064.955690 1.743425 BFGS: 1676 17:05:32 -2064.955690 1.743363 BFGS: 1677 17:05:32 -2064.955690 1.743349 BFGS: 1678 17:05:33 -2064.955690 1.743332 BFGS: 1679 17:05:34 -2064.955690 1.743334 BFGS: 1680 17:05:34 -2064.955690 1.743338 BFGS: 1681 17:05:35 -2064.955690 1.743340 BFGS: 1682 17:05:35 -2064.955690 1.743344 BFGS: 1683 17:05:36 -2064.955690 1.743350 BFGS: 1684 17:05:36 -2064.955690 1.743360 BFGS: 1685 17:05:36 -2064.955690 1.743376 BFGS: 1686 17:05:37 -2064.955690 1.743401 BFGS: 1687 17:05:37 -2064.955690 1.743439 BFGS: 1688 17:05:38 -2064.955690 1.743493 BFGS: 1689 17:05:38 -2064.955690 1.743570 BFGS: 1690 17:05:39 -2064.955690 1.743666 BFGS: 1691 17:05:39 -2064.955691 1.743771 BFGS: 1692 17:05:40 -2064.955693 1.743840 BFGS: 1693 17:05:40 -2064.955698 1.743770 BFGS: 1694 17:05:41 -2064.955709 1.743309 BFGS: 1695 17:05:41 -2064.955739 1.741936 BFGS: 1696 17:05:42 -2064.955814 1.738547 BFGS: 1697 17:05:42 -2064.956005 1.730945 BFGS: 1698 17:05:43 -2064.956490 1.714674 BFGS: 1699 17:05:43 -2064.957714 1.680950 BFGS: 1700 17:05:44 -2064.960790 1.612488 BFGS: 1701 17:05:44 -2064.967966 1.482957 BFGS: 1702 17:05:45 -2064.985991 1.680017 BFGS: 1703 17:05:45 -2065.023321 2.122598 BFGS: 1704 17:05:45 -2065.086132 2.323504 BFGS: 1705 17:05:46 -2065.154612 1.824040 BFGS: 1706 17:05:47 -2065.185378 1.230710 BFGS: 1707 17:05:47 -2065.200177 1.067057 BFGS: 1708 17:05:48 -2065.211120 1.099083 BFGS: 1709 17:05:48 -2065.222945 1.145436 BFGS: 1710 17:05:48 -2065.235520 1.216966 BFGS: 1711 17:05:49 -2065.250016 1.309926 BFGS: 1712 17:05:49 -2065.267065 1.433149 BFGS: 1713 17:05:50 -2065.287417 1.595107 BFGS: 1714 17:05:50 -2065.310448 1.791860 BFGS: 1715 17:05:50 -2065.335474 2.018525 BFGS: 1716 17:05:50 -2065.360310 2.485570 BFGS: 1717 17:05:51 -2065.382742 2.969766 BFGS: 1718 17:05:51 -2065.403819 3.425835 BFGS: 1719 17:05:51 -2065.424900 3.847981 BFGS: 1720 17:05:52 -2065.447462 4.224133 BFGS: 1721 17:05:52 -2065.472071 4.570334 BFGS: 1722 17:05:52 -2065.499069 4.889862 BFGS: 1723 17:05:53 -2065.528272 5.189977 BFGS: 1724 17:05:53 -2065.559869 5.473770 BFGS: 1725 17:05:53 -2065.593974 5.730586 BFGS: 1726 17:05:53 -2065.630741 5.968045 BFGS: 1727 17:05:54 -2065.670521 6.182412 BFGS: 1728 17:05:55 -2065.713718 6.360880 BFGS: 1729 17:05:55 -2065.760626 6.505412 BFGS: 1730 17:05:55 -2065.811683 6.613308 BFGS: 1731 17:05:56 -2065.866960 6.677544 BFGS: 1732 17:05:56 -2065.927285 6.686584 BFGS: 1733 17:05:57 -2065.992316 6.641569 BFGS: 1734 17:05:57 -2066.063124 6.534738 BFGS: 1735 17:05:58 -2066.139409 6.364476 BFGS: 1736 17:05:58 -2066.225095 6.116032 BFGS: 1737 17:05:59 -2066.316954 6.283760 BFGS: 1738 17:06:00 -2066.432941 6.923851 BFGS: 1739 17:06:00 -2066.548973 7.940560 BFGS: 1740 17:06:01 -2066.726141 8.741995 BFGS: 1741 17:06:01 -2066.962379 9.837888 BFGS: 1742 17:06:02 -2067.219271 9.570621 BFGS: 1743 17:06:02 -2067.452356 10.041691 BFGS: 1744 17:06:03 -2067.635178 9.708179 BFGS: 1745 17:06:03 -2067.809621 9.455495 BFGS: 1746 17:06:04 -2067.967351 9.312030 BFGS: 1747 17:06:04 -2068.118027 9.026113 BFGS: 1748 17:06:05 -2068.260011 8.824541 BFGS: 1749 17:06:05 -2068.396391 8.545644 BFGS: 1750 17:06:06 -2068.527572 8.283578 BFGS: 1751 17:06:06 -2068.654619 8.029206 BFGS: 1752 17:06:06 -2068.778468 7.728376 BFGS: 1753 17:06:07 -2068.898484 7.582028 BFGS: 1754 17:06:07 -2069.017210 7.648137 BFGS: 1755 17:06:08 -2069.133488 7.626413 BFGS: 1756 17:06:08 -2069.249022 7.703949 BFGS: 1757 17:06:09 -2069.362950 7.630525 BFGS: 1758 17:06:09 -2069.477269 7.743603 BFGS: 1759 17:06:09 -2069.589768 7.608394 BFGS: 1760 17:06:10 -2069.703529 7.726817 BFGS: 1761 17:06:10 -2069.815542 7.587181 BFGS: 1762 17:06:11 -2069.929741 7.645642 BFGS: 1763 17:06:11 -2070.042302 7.565475 BFGS: 1764 17:06:12 -2070.159555 7.509017 BFGS: 1765 17:06:12 -2070.273055 7.534229 BFGS: 1766 17:06:13 -2070.395320 7.299241 BFGS: 1767 17:06:14 -2070.512826 7.409356 BFGS: 1768 17:06:14 -2070.639871 7.172205 BFGS: 1769 17:06:14 -2070.768360 7.189476 BFGS: 1770 17:06:15 -2070.905215 6.996788 BFGS: 1771 17:06:15 -2071.049468 6.960905 BFGS: 1772 17:06:16 -2071.202041 6.754162 BFGS: 1773 17:06:16 -2071.360693 6.626880 BFGS: 1774 17:06:17 -2071.524112 6.430798 BFGS: 1775 17:06:17 -2071.691508 6.272981 BFGS: 1776 17:06:18 -2071.860215 6.071400 BFGS: 1777 17:06:19 -2072.025874 5.880124 BFGS: 1778 17:06:19 -2072.183429 5.543550 BFGS: 1779 17:06:20 -2072.321343 5.441587 BFGS: 1780 17:06:20 -2072.429145 6.481387 BFGS: 1781 17:06:21 -2072.500676 7.023553 BFGS: 1782 17:06:21 -2072.629189 6.498485 BFGS: 1783 17:06:22 -2072.742531 6.730082 BFGS: 1784 17:06:23 -2072.855685 7.186515 BFGS: 1785 17:06:23 -2072.966986 6.905744 BFGS: 1786 17:06:24 -2073.080145 6.908666 BFGS: 1787 17:06:24 -2073.184300 6.335318 BFGS: 1788 17:06:25 -2073.282695 6.452970 BFGS: 1789 17:06:25 -2073.364040 5.568715 BFGS: 1790 17:06:26 -2073.433789 6.405232 BFGS: 1791 17:06:26 -2073.489761 5.852275 BFGS: 1792 17:06:27 -2073.534235 6.443796 BFGS: 1793 17:06:27 -2073.577325 6.954249 BFGS: 1794 17:06:27 -2073.634179 6.850183 BFGS: 1795 17:06:28 -2073.687174 6.536969 BFGS: 1796 17:06:28 -2073.719567 7.082871 BFGS: 1797 17:06:28 -2073.743118 6.621615 BFGS: 1798 17:06:29 -2073.763578 6.730192 BFGS: 1799 17:06:29 -2073.772150 6.240808 BFGS: 1800 17:06:29 -2073.781995 6.423581 BFGS: 1801 17:06:30 -2073.799707 6.278116 BFGS: 1802 17:06:30 -2073.817128 6.530876 BFGS: 1803 17:06:31 -2073.833531 6.555516 BFGS: 1804 17:06:31 -2073.844934 6.577404 BFGS: 1805 17:06:32 -2073.850625 6.750076 BFGS: 1806 17:06:32 -2073.853258 6.366676 BFGS: 1807 17:06:32 -2073.854975 6.498079 BFGS: 1808 17:06:32 -2073.856055 6.450941 BFGS: 1809 17:06:33 -2073.856838 6.503673 BFGS: 1810 17:06:33 -2073.857291 6.578580 BFGS: 1811 17:06:33 -2073.857600 6.624873 BFGS: 1812 17:06:34 -2073.857833 6.671982 BFGS: 1813 17:06:34 -2073.858076 6.707419 BFGS: 1814 17:06:35 -2073.858299 6.700786 BFGS: 1815 17:06:35 -2073.858467 6.709334 BFGS: 1816 17:06:35 -2073.858579 6.676063 BFGS: 1817 17:06:36 -2073.858645 6.692572 BFGS: 1818 17:06:36 -2073.858685 6.687336 BFGS: 1819 17:06:37 -2073.858709 6.700875 BFGS: 1820 17:06:37 -2073.858726 6.709090 BFGS: 1821 17:06:37 -2073.858737 6.712400 BFGS: 1822 17:06:38 -2073.858745 6.716722 BFGS: 1823 17:06:38 -2073.858749 6.710948 BFGS: 1824 17:06:38 -2073.858751 6.711373 BFGS: 1825 17:06:39 -2073.858753 6.709191 BFGS: 1826 17:06:39 -2073.858754 6.710357 BFGS: 1827 17:06:40 -2073.858755 6.711211 BFGS: 1828 17:06:40 -2073.858755 6.713432 BFGS: 1829 17:06:41 -2073.858756 6.714202 BFGS: 1830 17:06:41 -2073.858756 6.714448 BFGS: 1831 17:06:42 -2073.858756 6.713790 BFGS: 1832 17:06:42 -2073.858756 6.713199 BFGS: 1833 17:06:43 -2073.858756 6.712613 BFGS: 1834 17:06:43 -2073.858756 6.712324 BFGS: 1835 17:06:44 -2073.858756 6.712234 BFGS: 1836 17:06:44 -2073.858756 6.712351 BFGS: 1837 17:06:45 -2073.858756 6.712471 BFGS: 1838 17:06:45 -2073.858756 6.712630 BFGS: 1839 17:06:46 -2073.858756 6.712698 BFGS: 1840 17:06:46 -2073.858756 6.712748 BFGS: 1841 17:06:47 -2073.858756 6.712728 BFGS: 1842 17:06:47 -2073.858756 6.712695 BFGS: 1843 17:06:48 -2073.858756 6.712665 BFGS: 1844 17:06:49 -2073.858756 6.712645 BFGS: 1845 17:06:49 -2073.858756 6.712642 BFGS: 1846 17:06:50 -2073.858756 6.712646 BFGS: 1847 17:06:50 -2073.858756 6.712648 BFGS: 1848 17:06:51 -2073.858756 6.712660 BFGS: 1849 17:06:51 -2073.858756 6.712672 BFGS: 1850 17:06:52 -2073.858756 6.712693 BFGS: 1851 17:06:52 -2073.858756 6.712720 BFGS: 1852 17:06:53 -2073.858756 6.712756 BFGS: 1853 17:06:54 -2073.858756 6.712801 BFGS: 1854 17:06:54 -2073.858756 6.712852 BFGS: 1855 17:06:55 -2073.858756 6.712905 BFGS: 1856 17:06:55 -2073.858757 6.712945 BFGS: 1857 17:06:56 -2073.858757 6.712948 BFGS: 1858 17:06:56 -2073.858757 6.712864 BFGS: 1859 17:06:56 -2073.858757 6.712607 BFGS: 1860 17:06:57 -2073.858759 6.712021 BFGS: 1861 17:06:57 -2073.858762 6.710845 BFGS: 1862 17:06:57 -2073.858770 6.708626 BFGS: 1863 17:06:58 -2073.858791 6.704616 BFGS: 1864 17:06:58 -2073.858845 6.697547 BFGS: 1865 17:06:58 -2073.858985 6.685328 BFGS: 1866 17:06:59 -2073.859348 6.664442 BFGS: 1867 17:06:59 -2073.860283 6.628992 BFGS: 1868 17:06:59 -2073.862710 6.568843 BFGS: 1869 17:06:59 -2073.868989 6.463646 BFGS: 1870 17:07:00 -2073.884601 6.298881 BFGS: 1871 17:07:00 -2073.926183 5.981639 BFGS: 1872 17:07:00 -2074.031006 5.989461 BFGS: 1873 17:07:01 -2074.288461 6.854869 BFGS: 1874 17:07:01 -2074.604328 7.300570 BFGS: 1875 17:07:02 -2074.958174 7.434677 BFGS: 1876 17:07:02 -2075.336576 7.374135 BFGS: 1877 17:07:03 -2075.725702 7.166324 BFGS: 1878 17:07:03 -2076.110709 6.846779 BFGS: 1879 17:07:03 -2076.482990 6.431550 BFGS: 1880 17:07:04 -2076.834655 5.928778 BFGS: 1881 17:07:04 -2077.156741 5.364834 BFGS: 1882 17:07:04 -2077.446254 4.739499 BFGS: 1883 17:07:05 -2077.696788 4.075433 BFGS: 1884 17:07:05 -2077.906084 3.388161 BFGS: 1885 17:07:06 -2078.074501 2.682679 BFGS: 1886 17:07:06 -2078.200532 2.082524 BFGS: 1887 17:07:07 -2078.284492 2.243571 BFGS: 1888 17:07:07 -2078.328299 2.506300 BFGS: 1889 17:07:08 -2078.335914 2.640739 BFGS: 1890 17:07:08 -2078.336521 2.641256 BFGS: 1891 17:07:09 -2078.337375 2.644580 BFGS: 1892 17:07:09 -2078.337495 2.639888 BFGS: 1893 17:07:09 -2078.337580 2.642027 BFGS: 1894 17:07:10 -2078.337621 2.647589 BFGS: 1895 17:07:10 -2078.337650 2.655184 BFGS: 1896 17:07:11 -2078.337666 2.658027 BFGS: 1897 17:07:11 -2078.337681 2.661515 BFGS: 1898 17:07:12 -2078.337687 2.661831 BFGS: 1899 17:07:12 -2078.337690 2.662569 BFGS: 1900 17:07:12 -2078.337692 2.662529 BFGS: 1901 17:07:13 -2078.337692 2.662958 BFGS: 1902 17:07:13 -2078.337693 2.662999 BFGS: 1903 17:07:14 -2078.337693 2.663131 BFGS: 1904 17:07:14 -2078.337693 2.663133 BFGS: 1905 17:07:15 -2078.337693 2.663087 BFGS: 1906 17:07:15 -2078.337693 2.663073 BFGS: 1907 17:07:16 -2078.337693 2.663054 BFGS: 1908 17:07:16 -2078.337693 2.663052 BFGS: 1909 17:07:17 -2078.337693 2.663045 BFGS: 1910 17:07:17 -2078.337693 2.663050 BFGS: 1911 17:07:18 -2078.337693 2.663063 BFGS: 1912 17:07:18 -2078.337693 2.663099 BFGS: 1913 17:07:19 -2078.337693 2.663165 BFGS: 1914 17:07:19 -2078.337693 2.663290 BFGS: 1915 17:07:19 -2078.337694 2.663499 BFGS: 1916 17:07:20 -2078.337695 2.663863 BFGS: 1917 17:07:20 -2078.337698 2.664453 BFGS: 1918 17:07:21 -2078.337707 2.665434 BFGS: 1919 17:07:21 -2078.337730 2.666993 BFGS: 1920 17:07:21 -2078.337789 2.669491 BFGS: 1921 17:07:22 -2078.337944 2.673327 BFGS: 1922 17:07:22 -2078.338349 2.679101 BFGS: 1923 17:07:22 -2078.339407 2.687099 BFGS: 1924 17:07:23 -2078.342162 2.698879 BFGS: 1925 17:07:23 -2078.349311 2.699181 BFGS: 1926 17:07:24 -2078.367309 2.689305 BFGS: 1927 17:07:24 -2078.412600 2.604311 BFGS: 1928 17:07:25 -2078.512640 2.466056 BFGS: 1929 17:07:25 -2078.693456 2.749474 BFGS: 1930 17:07:26 -2078.891722 2.434617 BFGS: 1931 17:07:26 -2079.015692 2.056243 BFGS: 1932 17:07:26 -2079.042817 1.854564 BFGS: 1933 17:07:27 -2079.045384 1.723704 BFGS: 1934 17:07:28 -2079.046144 1.681203 BFGS: 1935 17:07:28 -2079.046728 1.661840 BFGS: 1936 17:07:29 -2079.046970 1.677818 BFGS: 1937 17:07:29 -2079.047137 1.709180 BFGS: 1938 17:07:30 -2079.047183 1.719242 BFGS: 1939 17:07:30 -2079.047260 1.737090 BFGS: 1940 17:07:30 -2079.047313 1.741093 BFGS: 1941 17:07:31 -2079.047512 1.745089 BFGS: 1942 17:07:31 -2079.047907 1.744412 BFGS: 1943 17:07:31 -2079.048961 1.737311 BFGS: 1944 17:07:32 -2079.051536 1.718323 BFGS: 1945 17:07:32 -2079.058128 1.676659 BFGS: 1946 17:07:32 -2079.074475 1.589259 BFGS: 1947 17:07:33 -2079.113069 1.540930 BFGS: 1948 17:07:33 -2079.168668 1.806558 BFGS: 1949 17:07:33 -2079.228766 1.886010 BFGS: 1950 17:07:34 -2079.290055 1.731109 BFGS: 1951 17:07:34 -2079.348161 1.319225 BFGS: 1952 17:07:34 -2079.392193 0.572391 BFGS: 1953 17:07:35 -2079.400444 0.168266 BFGS: 1954 17:07:35 -2079.401382 0.061648 BFGS: 1955 17:07:36 -2079.401547 0.029949 BFGS: 1956 17:07:36 -2079.401560 0.014933 BFGS: 1957 17:07:36 -2079.401562 0.002513 BFGS: 1958 17:07:37 -2079.401562 0.001126 BFGS: 1959 17:07:37 -2079.401562 0.000422 BFGS: 1960 17:07:38 -2079.401562 0.000165 BFGS: 1961 17:07:38 -2079.401562 0.000081 BFGS: 1962 17:07:39 -2079.401562 0.000041 BFGS: 1963 17:07:39 -2079.401562 0.000014 BFGS: 1964 17:07:40 -2079.401562 0.000004 BFGS: 1965 17:07:40 -2079.401562 0.000002 BFGS: 1966 17:07:41 -2079.401562 0.000001 BFGS: 1967 17:07:41 -2079.401562 0.000000 BFGS: 1968 17:07:41 -2079.401562 0.000000 BFGS: 1969 17:07:42 -2079.401562 0.000000 BFGS: 1970 17:07:42 -2079.401562 0.000000 BFGS: 1971 17:07:43 -2079.401562 0.000000 BFGS: 1972 17:07:43 -2079.401562 0.000000 BFGS: 1973 17:07:44 -2079.401562 0.000000 Minimization converged after 1973 steps. Maximum force component: 8.84596133322868e-09 eV/Angstrom Maximum stress component: 4.655240325066216e-10 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 = [[0.45493903 0.07984415 0.6151817 ] [0.54506097 0.92015585 0.3848183 ] [0.92414937 0.34967873 0.71025504] [0.07585063 0.65032127 0.28974496] [0.71367494 0.64169555 0.7827908 ] [0.28632506 0.35830445 0.2172092 ] [0.590168 0.45212501 0.41631932] [0.409832 0.54787499 0.58368068] [0.6997558 0.50979595 0.23627694] [0.3002442 0.49020405 0.76372306] [0.64135905 0.5110609 0.9744937 ] [0.35864095 0.4889391 0.0255063 ] [0.63598832 0.60054951 0.06804305] [0.36401168 0.39945049 0.93195695] [0.42594339 0.56618884 0.12865134] [0.57405661 0.43381116 0.87134866] [0.29169018 0.67831809 0.98581562] [0.70830982 0.32168191 0.01418438] [0.91497247 0.96584303 0.04757844] [0.08502753 0.03415697 0.95242156] [0.75151643 0.0215726 0.3550316 ] [0.24848357 0.9784274 0.6449684 ] [0.67930409 0.94576064 0.25065024] [0.32069591 0.05423936 0.74934976] [0.52869883 0.05328765 0.12792208] [0.47130117 0.94671235 0.87207792] [0.35026353 0.98374193 0.90213578] [0.64973647 0.01625807 0.09786422] [0.93956934 0.05322275 0.91933373] [0.06043066 0.94677725 0.08066627] [0.58856656 0.30612756 0.15551306] [0.41143344 0.69387244 0.84448694] [0.86699186 0.03723895 0.21881798] [0.13300814 0.96276105 0.78118202] [0.00387321 0.24933205 0.04615483] [0.99612679 0.75066795 0.95384517] [0.72181377 0.84838404 0.99501011] [0.27818623 0.15161596 0.00498989] [0.14565966 0.55473754 0.84554184] [0.85434034 0.44526246 0.15445816] [0.72078375 0.22739883 0.85000933] [0.27921625 0.77260117 0.14999067] [0.46954119 0.2082651 0.88026792] [0.53045881 0.7917349 0.11973208] [0.12147465 0.20382403 0.41231476] [0.87852535 0.79617597 0.58768524] [0.82735997 0.65115824 0.36045015] [0.17264003 0.34884176 0.63954985] [0.2345428 0.9548454 0.32467956] [0.7654572 0.0451546 0.67532044] [0.12706108 0.79676838 0.54711318] [0.87293892 0.20323162 0.45288682]] cellpar = Cell([[4.566696764867438, -0.5046735093056877, -0.4047806501444319], [0.6956840544316657, 3.2966769498241577, -0.03128687887594311], [-1.3672669300863352, 1.946089247743846, 3.8257942654034056]]) forces = [[-6.20342748e-09 -6.17200508e-09 6.95273923e-09] [ 6.20342748e-09 6.17200508e-09 -6.95273923e-09] [-2.68389534e-09 2.62006595e-09 -2.50133383e-09] [ 2.68389534e-09 -2.62006595e-09 2.50133383e-09] [ 3.82604082e-09 -5.06923627e-10 -3.13085625e-09] [-3.82604082e-09 5.06923627e-10 3.13085625e-09] [ 3.75787009e-09 -8.84596133e-09 2.45022825e-09] [-3.75787009e-09 8.84596133e-09 -2.45022825e-09] [-2.44871108e-09 -2.45361376e-09 -4.37897636e-09] [ 2.44871108e-09 2.45361376e-09 4.37897636e-09] [ 1.66383070e-09 -8.02293835e-10 -2.84357858e-09] [-1.66383070e-09 8.02293835e-10 2.84357858e-09] [-3.55528609e-09 -1.54253784e-09 3.74598832e-09] [ 3.55528609e-09 1.54253784e-09 -3.74598832e-09] [-3.89619632e-10 -3.58241557e-09 3.21486789e-09] [ 3.89619632e-10 3.58241557e-09 -3.21486789e-09] [ 1.44763504e-09 2.11529512e-09 -3.63083120e-09] [-1.44763504e-09 -2.11529512e-09 3.63083120e-09] [-1.03422826e-10 -2.36579645e-10 9.40419964e-10] [ 1.03422826e-10 2.36579645e-10 -9.40419964e-10] [ 8.12735722e-10 1.59370212e-09 1.04869670e-09] [-8.12735722e-10 -1.59370212e-09 -1.04869670e-09] [ 2.90220452e-09 -1.58961537e-09 -1.01195605e-09] [-2.90220452e-09 1.58961537e-09 1.01195605e-09] [-1.61713866e-09 1.63732553e-09 1.56635058e-09] [ 1.61713866e-09 -1.63732553e-09 -1.56635058e-09] [-5.85056760e-11 -1.28741162e-09 -1.78275100e-09] [ 5.85056760e-11 1.28741162e-09 1.78275100e-09] [ 1.17903352e-09 -1.45403961e-09 -7.67662905e-10] [-1.17903352e-09 1.45403961e-09 7.67662905e-10] [ 3.63150100e-09 -8.28320162e-10 -1.36804100e-10] [-3.63150100e-09 8.28320162e-10 1.36804100e-10] [ 4.07801138e-10 4.13206702e-09 -1.01919712e-09] [-4.07801138e-10 -4.13206702e-09 1.01919712e-09] [-3.80965288e-10 1.69510237e-09 3.09687213e-09] [ 3.80965288e-10 -1.69510237e-09 -3.09687213e-09] [ 1.10674448e-09 5.44674351e-10 -1.09268517e-09] [-1.10674448e-09 -5.44674351e-10 1.09268517e-09] [-1.72073395e-09 7.48936033e-09 -3.59926449e-09] [ 1.72073395e-09 -7.48936033e-09 3.59926449e-09] [-6.25913765e-10 7.19046723e-10 -2.74238207e-09] [ 6.25913765e-10 -7.19046723e-10 2.74238207e-09] [ 1.04563906e-09 -4.74627753e-09 4.35273651e-09] [-1.04563906e-09 4.74627753e-09 -4.35273651e-09] [ 3.12226399e-09 -2.36356628e-09 -2.45400878e-09] [-3.12226399e-09 2.36356628e-09 2.45400878e-09] [-2.10554319e-09 -2.62896230e-09 -1.62173979e-09] [ 2.10554319e-09 2.62896230e-09 1.62173979e-09] [-3.89520562e-09 3.73605565e-09 6.65120311e-10] [ 3.89520562e-09 -3.73605565e-09 -6.65120311e-10] [ 3.16101726e-09 1.79479083e-09 3.06902286e-09] [-3.16101726e-09 -1.79479083e-09 -3.06902286e-09]] stress = [ 4.65524033e-10 -5.02273434e-11 2.95272037e-10 1.88520938e-10 9.28536918e-11 4.49491621e-11] energy per atom = -39.98849158016371 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0