element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB9C7D3_oP80_57_d_3d3e_7d_de Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'x11', 'y11', 'x12', 'y12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.4818', '1.5093848', '0.78513995', '0.71870363', '0.76042775', '0.54795457', '0.87360655', '0.95153967', '0.80147384', '0.65667968', '0.60568032', '0.66745651', '0.85936868', '0.87394316', '0.74009646', '0.61491126', '0.68116696', '0.77728108', '0.94123048', '0.92473547', '0.63577978', '0.45291702', '0.70323894', '0.23974483', '0.90329255', '0.36630359', '0.9575832', '0.23877099', '0.013304285', '0.62478471', '0.0072582501', '0.37652641', '0.62503292', '0.59925324', '0.32862225', '0.62531834', '0.8213452', '0.12377793', '0.91508629'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O'] representative atom coordinates = [[0.71870363 0.76042775 0.25 ] [0.54795457 0.87360655 0.25 ] [0.95153967 0.80147384 0.25 ] [0.65667968 0.60568032 0.25 ] [0.23877099 0.01330429 0.62478471] [0.00725825 0.37652641 0.62503292] [0.59925324 0.32862225 0.62531834] [0.66745651 0.85936868 0.25 ] [0.87394316 0.74009646 0.25 ] [0.61491126 0.68116696 0.25 ] [0.77728108 0.94123048 0.25 ] [0.92473547 0.63577978 0.25 ] [0.45291702 0.70323894 0.25 ] [0.23974483 0.90329255 0.25 ] [0.36630359 0.9575832 0.25 ] [0.8213452 0.12377793 0.91508629]] spacegroup = 57 cell = [[8.4818, 0, 0], [0, 12.8023, 0], [0, 0, 6.6594]] ========================================= Step Time Energy fmax BFGS: 0 12:10:47 -521.056184 87.783930 BFGS: 1 12:10:47 -569.777194 33.428890 BFGS: 2 12:10:48 -579.464351 48.042436 BFGS: 3 12:10:48 -574.750126 73.588041 BFGS: 4 12:10:49 -578.433547 33.351678 BFGS: 5 12:10:49 -584.427048 22.319568 BFGS: 6 12:10:50 -590.070662 25.401873 BFGS: 7 12:10:50 -593.886901 20.298050 BFGS: 8 12:10:51 -582.735061 55.853287 BFGS: 9 12:10:51 -590.719381 30.859530 BFGS: 10 12:10:51 -595.145231 16.828045 BFGS: 11 12:10:51 -591.196582 32.535757 BFGS: 12 12:10:51 -597.730768 28.455798 BFGS: 13 12:10:51 -601.986169 19.972785 BFGS: 14 12:10:52 -598.731690 32.089371 BFGS: 15 12:10:52 -605.737150 19.578201 BFGS: 16 12:10:53 -610.070637 12.190879 BFGS: 17 12:10:53 -614.968315 10.030652 BFGS: 18 12:10:53 -620.077887 10.295735 BFGS: 19 12:10:54 -624.985206 13.505289 BFGS: 20 12:10:54 -629.663725 21.091090 BFGS: 21 12:10:55 -635.771356 28.445236 BFGS: 22 12:10:55 -644.059028 30.579277 BFGS: 23 12:10:56 -654.669467 31.921527 BFGS: 24 12:10:57 -667.215324 30.267679 BFGS: 25 12:10:58 -681.519370 29.219638 BFGS: 26 12:10:59 -697.626405 26.059754 BFGS: 27 12:11:00 -715.497973 24.302941 BFGS: 28 12:11:00 -735.921090 20.779924 BFGS: 29 12:11:01 -759.688564 20.859747 BFGS: 30 12:11:01 -778.868340 27.847479 BFGS: 31 12:11:01 -798.327943 25.758799 BFGS: 32 12:11:02 -811.299069 24.625514 BFGS: 33 12:11:02 -824.617560 24.163922 BFGS: 34 12:11:03 -838.939864 23.840003 BFGS: 35 12:11:03 -854.064936 31.149764 BFGS: 36 12:11:04 -868.411847 39.651858 BFGS: 37 12:11:04 -881.036560 39.683134 BFGS: 38 12:11:05 -894.864525 49.838418 BFGS: 39 12:11:05 -908.513058 63.130542 BFGS: 40 12:11:05 -920.943584 75.938458 BFGS: 41 12:11:06 -932.261161 87.845642 BFGS: 42 12:11:06 -942.977999 101.343955 BFGS: 43 12:11:07 -953.297392 118.823797 BFGS: 44 12:11:07 -963.219445 129.589240 BFGS: 45 12:11:08 -973.712941 131.318216 BFGS: 46 12:11:08 -983.006012 123.658772 BFGS: 47 12:11:08 -990.573360 137.356809 BFGS: 48 12:11:09 -1001.822340 104.554498 BFGS: 49 12:11:09 -1012.314118 83.967658 BFGS: 50 12:11:09 -1023.557553 79.645943 BFGS: 51 12:11:10 -1034.232002 77.256550 BFGS: 52 12:11:10 -1044.405223 77.453294 BFGS: 53 12:11:10 -1053.161275 76.054999 BFGS: 54 12:11:10 -1060.976418 77.871913 BFGS: 55 12:11:11 -1067.793857 69.782195 BFGS: 56 12:11:11 -1074.214861 68.932394 BFGS: 57 12:11:11 -1080.227603 65.902180 BFGS: 58 12:11:12 -1085.853337 63.579603 BFGS: 59 12:11:12 -1091.273886 61.421912 BFGS: 60 12:11:13 -1096.239814 58.921226 BFGS: 61 12:11:13 -1100.900114 57.146351 BFGS: 62 12:11:13 -1105.268504 55.315897 BFGS: 63 12:11:14 -1109.191171 53.811888 BFGS: 64 12:11:14 -1113.023227 52.520641 BFGS: 65 12:11:14 -1116.733326 51.052248 BFGS: 66 12:11:15 -1120.611243 49.635981 BFGS: 67 12:11:15 -1124.774498 47.781181 BFGS: 68 12:11:15 -1129.705724 45.076361 BFGS: 69 12:11:16 -1135.923183 40.479196 BFGS: 70 12:11:16 -1142.519269 35.000811 BFGS: 71 12:11:17 -1149.000714 29.488626 BFGS: 72 12:11:17 -1155.327656 23.983546 BFGS: 73 12:11:17 -1160.887309 17.605215 BFGS: 74 12:11:17 -1165.235541 14.603834 BFGS: 75 12:11:17 -1168.865415 11.602713 BFGS: 76 12:11:17 -1171.463081 12.033120 BFGS: 77 12:11:17 -1174.075682 12.463998 BFGS: 78 12:11:17 -1177.672574 13.648577 BFGS: 79 12:11:18 -1181.049489 16.118871 BFGS: 80 12:11:18 -1184.603796 16.118878 BFGS: 81 12:11:18 -1188.132738 15.799088 BFGS: 82 12:11:18 -1191.644323 15.544967 BFGS: 83 12:11:18 -1195.130516 16.786629 BFGS: 84 12:11:18 -1198.582832 17.968909 BFGS: 85 12:11:19 -1201.959058 20.743490 BFGS: 86 12:11:19 -1205.252959 24.692339 BFGS: 87 12:11:19 -1208.758784 28.129938 BFGS: 88 12:11:20 -1212.526720 30.366137 BFGS: 89 12:11:20 -1216.571982 31.868756 BFGS: 90 12:11:20 -1219.462418 32.118415 BFGS: 91 12:11:21 -1222.167122 32.267119 BFGS: 92 12:11:21 -1225.045613 31.899899 BFGS: 93 12:11:21 -1227.270267 31.679289 BFGS: 94 12:11:22 -1230.211007 30.808987 BFGS: 95 12:11:22 -1232.402465 30.208333 BFGS: 96 12:11:22 -1234.925356 29.275538 BFGS: 97 12:11:23 -1237.150423 28.321511 BFGS: 98 12:11:23 -1239.414485 27.323460 BFGS: 99 12:11:23 -1241.487681 26.219782 BFGS: 100 12:11:24 -1243.477747 25.208585 BFGS: 101 12:11:24 -1245.340976 24.103804 BFGS: 102 12:11:24 -1247.091527 23.125219 BFGS: 103 12:11:25 -1248.740169 22.496620 BFGS: 104 12:11:25 -1250.286372 22.214604 BFGS: 105 12:11:25 -1251.760582 21.903424 BFGS: 106 12:11:26 -1253.157339 21.525693 BFGS: 107 12:11:26 -1254.509469 21.123221 BFGS: 108 12:11:26 -1255.809989 20.658783 BFGS: 109 12:11:27 -1257.085463 20.166961 BFGS: 110 12:11:27 -1258.329344 19.623415 BFGS: 111 12:11:27 -1259.558920 19.045966 BFGS: 112 12:11:28 -1260.769690 18.429616 BFGS: 113 12:11:28 -1261.969476 17.770981 BFGS: 114 12:11:28 -1263.156334 17.089035 BFGS: 115 12:11:29 -1264.328167 16.352030 BFGS: 116 12:11:29 -1265.489771 15.609835 BFGS: 117 12:11:29 -1266.628495 15.126414 BFGS: 118 12:11:29 -1267.752023 14.994511 BFGS: 119 12:11:30 -1268.843924 14.838273 BFGS: 120 12:11:30 -1269.906990 14.554828 BFGS: 121 12:11:30 -1270.931181 14.274585 BFGS: 122 12:11:31 -1271.914850 13.827419 BFGS: 123 12:11:31 -1272.852399 13.399838 BFGS: 124 12:11:31 -1273.733153 12.809544 BFGS: 125 12:11:31 -1274.568258 12.231539 BFGS: 126 12:11:32 -1275.330033 11.555843 BFGS: 127 12:11:32 -1276.061001 10.833046 BFGS: 128 12:11:32 -1276.711665 10.121311 BFGS: 129 12:11:33 -1277.356070 9.334517 BFGS: 130 12:11:33 -1277.930248 8.705819 BFGS: 131 12:11:33 -1278.518863 7.980699 BFGS: 132 12:11:33 -1279.078852 7.466744 BFGS: 133 12:11:33 -1279.656565 6.954598 BFGS: 134 12:11:33 -1280.232061 6.525390 BFGS: 135 12:11:33 -1280.810424 6.373316 BFGS: 136 12:11:34 -1281.387589 7.118640 BFGS: 137 12:11:34 -1281.961883 8.703220 BFGS: 138 12:11:34 -1282.527786 10.745665 BFGS: 139 12:11:34 -1283.088837 12.885619 BFGS: 140 12:11:34 -1283.637958 15.099914 BFGS: 141 12:11:34 -1284.180226 17.345497 BFGS: 142 12:11:34 -1284.709410 19.608299 BFGS: 143 12:11:34 -1285.230405 21.861411 BFGS: 144 12:11:35 -1285.739552 24.097521 BFGS: 145 12:11:35 -1286.241971 26.300328 BFGS: 146 12:11:35 -1286.734656 28.473515 BFGS: 147 12:11:35 -1287.222680 30.604575 BFGS: 148 12:11:35 -1287.704392 32.709421 BFGS: 149 12:11:35 -1288.184701 34.800342 BFGS: 150 12:11:35 -1288.676636 36.908107 BFGS: 151 12:11:35 -1289.190982 38.988956 BFGS: 152 12:11:35 -1289.742462 41.108381 BFGS: 153 12:11:36 -1290.351380 43.182134 BFGS: 154 12:11:36 -1291.047212 45.372529 BFGS: 155 12:11:36 -1291.873493 47.477060 BFGS: 156 12:11:36 -1292.872958 49.883841 BFGS: 157 12:11:36 -1294.175450 51.972604 BFGS: 158 12:11:36 -1295.862627 55.387200 BFGS: 159 12:11:36 -1298.435466 53.089095 BFGS: 160 12:11:36 -1301.049143 50.705905 BFGS: 161 12:11:36 -1304.066919 50.405315 BFGS: 162 12:11:36 -1308.530797 52.389385 BFGS: 163 12:11:36 -1314.413654 52.578897 BFGS: 164 12:11:37 -1318.763211 55.693390 BFGS: 165 12:11:37 -1321.687405 54.865207 BFGS: 166 12:11:37 -1327.001445 46.422715 BFGS: 167 12:11:37 -1330.058628 61.836856 BFGS: 168 12:11:37 -1332.756403 66.904188 BFGS: 169 12:11:37 -1335.116464 67.192574 BFGS: 170 12:11:37 -1337.062930 68.528642 BFGS: 171 12:11:37 -1338.492444 68.171935 BFGS: 172 12:11:37 -1339.790748 67.238972 BFGS: 173 12:11:38 -1340.968950 65.953772 BFGS: 174 12:11:38 -1342.104445 64.790113 BFGS: 175 12:11:38 -1343.181392 63.369001 BFGS: 176 12:11:38 -1344.220551 62.178879 BFGS: 177 12:11:38 -1345.238738 61.002199 BFGS: 178 12:11:38 -1346.223412 59.872109 BFGS: 179 12:11:38 -1347.201895 58.906146 BFGS: 180 12:11:39 -1348.160851 57.947581 BFGS: 181 12:11:39 -1349.116764 57.114921 BFGS: 182 12:11:39 -1350.065411 56.308639 BFGS: 183 12:11:40 -1351.013637 55.578953 BFGS: 184 12:11:40 -1351.961411 54.880652 BFGS: 185 12:11:40 -1352.911299 54.228133 BFGS: 186 12:11:41 -1353.864816 53.604504 BFGS: 187 12:11:41 -1354.820996 53.010253 BFGS: 188 12:11:41 -1355.783642 52.442571 BFGS: 189 12:11:42 -1356.751530 51.890064 BFGS: 190 12:11:42 -1357.726349 51.359652 BFGS: 191 12:11:42 -1358.707485 50.840947 BFGS: 192 12:11:42 -1359.696212 50.339750 BFGS: 193 12:11:43 -1360.691846 49.846650 BFGS: 194 12:11:43 -1361.695687 49.368613 BFGS: 195 12:11:43 -1362.706460 48.896186 BFGS: 196 12:11:43 -1363.725697 48.430468 BFGS: 197 12:11:44 -1364.750857 47.976341 BFGS: 198 12:11:44 -1365.784300 47.515270 BFGS: 199 12:11:44 -1366.824136 47.061258 BFGS: 200 12:11:44 -1367.871351 46.601420 BFGS: 201 12:11:45 -1368.923128 46.155140 BFGS: 202 12:11:45 -1369.984158 45.679999 BFGS: 203 12:11:45 -1371.048698 45.210926 BFGS: 204 12:11:45 -1372.118849 44.717119 BFGS: 205 12:11:46 -1373.191282 44.224759 BFGS: 206 12:11:46 -1374.268390 43.701685 BFGS: 207 12:11:47 -1375.345322 43.167926 BFGS: 208 12:11:47 -1376.426647 42.608989 BFGS: 209 12:11:47 -1377.503679 42.026153 BFGS: 210 12:11:48 -1378.583965 41.426485 BFGS: 211 12:11:48 -1379.658870 40.773236 BFGS: 212 12:11:48 -1380.735992 40.120343 BFGS: 213 12:11:48 -1381.804693 39.384678 BFGS: 214 12:11:48 -1382.874514 38.674833 BFGS: 215 12:11:49 -1383.932145 37.856223 BFGS: 216 12:11:49 -1384.942712 37.095994 BFGS: 217 12:11:49 -1385.924804 36.248934 BFGS: 218 12:11:50 -1386.865960 35.435004 BFGS: 219 12:11:50 -1387.779768 34.555171 BFGS: 220 12:11:51 -1388.659224 33.689729 BFGS: 221 12:11:51 -1389.511972 32.773147 BFGS: 222 12:11:51 -1390.334314 31.858420 BFGS: 223 12:11:52 -1391.131256 30.901471 BFGS: 224 12:11:52 -1391.900501 29.939348 BFGS: 225 12:11:52 -1392.645558 28.941862 BFGS: 226 12:11:53 -1393.364577 27.932573 BFGS: 227 12:11:53 -1394.061056 26.900954 BFGS: 228 12:11:53 -1394.733096 25.847206 BFGS: 229 12:11:54 -1395.382569 24.779369 BFGS: 230 12:11:54 -1396.008519 23.685112 BFGS: 231 12:11:54 -1396.613126 22.590872 BFGS: 232 12:11:55 -1397.195419 21.459129 BFGS: 233 12:11:55 -1397.757089 20.341999 BFGS: 234 12:11:55 -1398.297160 19.184130 BFGS: 235 12:11:55 -1398.817661 18.050708 BFGS: 236 12:11:56 -1399.318140 16.876172 BFGS: 237 12:11:56 -1399.799454 15.731561 BFGS: 238 12:11:56 -1400.262064 14.556733 BFGS: 239 12:11:57 -1400.706378 13.411068 BFGS: 240 12:11:57 -1401.133484 12.249015 BFGS: 241 12:11:57 -1401.543798 11.114562 BFGS: 242 12:11:58 -1401.938254 9.976606 BFGS: 243 12:11:58 -1402.316477 8.869467 BFGS: 244 12:11:58 -1402.680325 7.768063 BFGS: 245 12:11:59 -1403.029382 7.271763 BFGS: 246 12:11:59 -1403.365360 7.215522 BFGS: 247 12:12:00 -1403.687713 7.124315 BFGS: 248 12:12:00 -1403.998654 7.047476 BFGS: 249 12:12:00 -1404.297019 6.920566 BFGS: 250 12:12:01 -1404.585090 6.829787 BFGS: 251 12:12:01 -1404.861632 6.674569 BFGS: 252 12:12:01 -1405.129054 6.564904 BFGS: 253 12:12:02 -1405.386069 6.374717 BFGS: 254 12:12:02 -1405.635269 6.249755 BFGS: 255 12:12:02 -1405.874706 6.038427 BFGS: 256 12:12:03 -1406.106849 5.884386 BFGS: 257 12:12:03 -1406.331279 5.652909 BFGS: 258 12:12:03 -1406.548965 5.475416 BFGS: 259 12:12:04 -1406.759660 5.549748 BFGS: 260 12:12:04 -1406.964235 6.175631 BFGS: 261 12:12:04 -1407.162784 6.724749 BFGS: 262 12:12:05 -1407.355793 7.289982 BFGS: 263 12:12:05 -1407.543714 7.781174 BFGS: 264 12:12:05 -1407.726743 8.286476 BFGS: 265 12:12:06 -1407.905509 8.724851 BFGS: 266 12:12:06 -1408.080061 9.172927 BFGS: 267 12:12:06 -1408.251081 9.564616 BFGS: 268 12:12:06 -1408.418567 9.959475 BFGS: 269 12:12:07 -1408.583309 10.310318 BFGS: 270 12:12:07 -1408.745459 10.656720 BFGS: 271 12:12:08 -1408.905369 10.974654 BFGS: 272 12:12:08 -1409.062974 11.279893 BFGS: 273 12:12:08 -1409.219565 11.566839 BFGS: 274 12:12:09 -1409.374178 11.841460 BFGS: 275 12:12:09 -1409.527528 12.102276 BFGS: 276 12:12:10 -1409.679509 12.345257 BFGS: 277 12:12:10 -1409.830539 12.581368 BFGS: 278 12:12:10 -1409.980587 12.799237 BFGS: 279 12:12:11 -1410.129974 13.014027 BFGS: 280 12:12:11 -1410.278705 13.211325 BFGS: 281 12:12:11 -1410.427020 13.407684 BFGS: 282 12:12:12 -1410.575277 13.584696 BFGS: 283 12:12:12 -1410.723318 13.764868 BFGS: 284 12:12:12 -1410.871108 13.938777 BFGS: 285 12:12:13 -1411.018898 14.108974 BFGS: 286 12:12:13 -1411.166680 14.270142 BFGS: 287 12:12:14 -1411.314902 14.428652 BFGS: 288 12:12:14 -1411.463117 14.581417 BFGS: 289 12:12:14 -1411.611534 14.732373 BFGS: 290 12:12:15 -1411.760109 14.876844 BFGS: 291 12:12:15 -1411.908983 15.017664 BFGS: 292 12:12:15 -1412.057994 15.157766 BFGS: 293 12:12:15 -1412.207280 15.291697 BFGS: 294 12:12:16 -1412.356785 15.425613 BFGS: 295 12:12:16 -1412.506584 15.554299 BFGS: 296 12:12:16 -1412.656635 15.683510 BFGS: 297 12:12:17 -1412.806992 15.807880 BFGS: 298 12:12:17 -1412.957614 15.933402 BFGS: 299 12:12:17 -1413.108544 16.054240 BFGS: 300 12:12:18 -1413.259736 16.176809 BFGS: 301 12:12:18 -1413.411227 16.294805 BFGS: 302 12:12:18 -1413.562968 16.414962 BFGS: 303 12:12:19 -1413.714989 16.530724 BFGS: 304 12:12:19 -1413.867238 16.648861 BFGS: 305 12:12:19 -1414.020171 16.762909 BFGS: 306 12:12:19 -1414.173921 16.879164 BFGS: 307 12:12:20 -1414.327957 16.988372 BFGS: 308 12:12:20 -1414.481959 17.099929 BFGS: 309 12:12:20 -1414.636055 17.209258 BFGS: 310 12:12:21 -1414.790355 17.316053 BFGS: 311 12:12:21 -1414.945887 17.427682 BFGS: 312 12:12:21 -1415.101401 17.532415 BFGS: 313 12:12:22 -1415.257108 17.638336 BFGS: 314 12:12:22 -1415.413265 17.740252 BFGS: 315 12:12:22 -1415.569345 17.845325 BFGS: 316 12:12:23 -1415.725331 17.946386 BFGS: 317 12:12:23 -1415.881233 18.050595 BFGS: 318 12:12:23 -1416.037020 18.151589 BFGS: 319 12:12:24 -1416.192691 18.254863 BFGS: 320 12:12:24 -1416.348544 18.342188 BFGS: 321 12:12:24 -1416.504553 18.451615 BFGS: 322 12:12:25 -1416.660369 18.551082 BFGS: 323 12:12:25 -1416.815943 18.653721 BFGS: 324 12:12:25 -1416.971297 18.752673 BFGS: 325 12:12:26 -1417.126392 18.853400 BFGS: 326 12:12:26 -1417.281221 18.951717 BFGS: 327 12:12:26 -1417.435762 19.050964 BFGS: 328 12:12:27 -1417.590090 19.148079 BFGS: 329 12:12:27 -1417.743742 19.250768 BFGS: 330 12:12:27 -1417.897137 19.348763 BFGS: 331 12:12:28 -1418.050215 19.448002 BFGS: 332 12:12:28 -1418.202927 19.544105 BFGS: 333 12:12:29 -1418.355260 19.640864 BFGS: 334 12:12:29 -1418.507173 19.735073 BFGS: 335 12:12:29 -1418.658652 19.829457 BFGS: 336 12:12:30 -1418.809662 19.921651 BFGS: 337 12:12:30 -1418.960191 20.013679 BFGS: 338 12:12:31 -1419.110208 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-2877.167150 7.481879 BFGS: 2032 12:22:06 -2877.242129 7.763072 BFGS: 2033 12:22:07 -2877.291383 7.932118 BFGS: 2034 12:22:07 -2877.316466 7.946094 BFGS: 2035 12:22:08 -2877.329851 7.883225 BFGS: 2036 12:22:08 -2877.348696 7.646292 BFGS: 2037 12:22:08 -2877.358361 7.497414 BFGS: 2038 12:22:09 -2877.366321 7.383041 BFGS: 2039 12:22:09 -2877.369948 7.334225 BFGS: 2040 12:22:10 -2877.373827 7.301531 BFGS: 2041 12:22:10 -2877.375884 7.291578 BFGS: 2042 12:22:11 -2877.377032 7.307760 BFGS: 2043 12:22:11 -2877.377857 7.331870 BFGS: 2044 12:22:11 -2877.378338 7.344637 BFGS: 2045 12:22:12 -2877.378637 7.341578 BFGS: 2046 12:22:12 -2877.378809 7.324704 BFGS: 2047 12:22:13 -2877.378926 7.297445 BFGS: 2048 12:22:13 -2877.378989 7.274464 BFGS: 2049 12:22:14 -2877.379026 7.256209 BFGS: 2050 12:22:14 -2877.379043 7.248792 BFGS: 2051 12:22:15 -2877.379052 7.245145 BFGS: 2052 12:22:15 -2877.379056 7.245751 BFGS: 2053 12:22:16 -2877.379059 7.248564 BFGS: 2054 12:22:16 -2877.379059 7.249599 BFGS: 2055 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-2916.655861 20.019493 BFGS: 2174 12:23:04 -2917.137034 20.215109 BFGS: 2175 12:23:04 -2917.619773 20.635078 BFGS: 2176 12:23:05 -2918.098630 20.618962 BFGS: 2177 12:23:05 -2918.581070 21.141395 BFGS: 2178 12:23:05 -2919.060174 20.898038 BFGS: 2179 12:23:05 -2919.539396 21.378100 BFGS: 2180 12:23:06 -2920.013772 21.104607 BFGS: 2181 12:23:06 -2920.487285 21.346403 BFGS: 2182 12:23:06 -2920.956390 21.108067 BFGS: 2183 12:23:06 -2921.433539 21.154549 BFGS: 2184 12:23:07 -2921.938292 20.863051 BFGS: 2185 12:23:07 -2922.507235 20.805969 BFGS: 2186 12:23:07 -2923.010499 20.525180 BFGS: 2187 12:23:08 -2923.486157 20.459098 BFGS: 2188 12:23:08 -2923.987027 20.643125 BFGS: 2189 12:23:08 -2924.479909 21.052730 BFGS: 2190 12:23:09 -2925.025457 21.441146 BFGS: 2191 12:23:09 -2925.562247 21.749338 BFGS: 2192 12:23:09 -2926.143637 22.051669 BFGS: 2193 12:23:10 -2926.719485 22.368923 BFGS: 2194 12:23:10 -2927.312220 22.684426 BFGS: 2195 12:23:10 -2927.898701 23.043406 BFGS: 2196 12:23:11 -2928.486277 23.401094 BFGS: 2197 12:23:11 -2929.066735 23.843180 BFGS: 2198 12:23:11 -2929.642349 24.216919 BFGS: 2199 12:23:12 -2930.212434 25.109752 BFGS: 2200 12:23:12 -2930.784526 26.101600 BFGS: 2201 12:23:12 -2931.353012 27.285483 BFGS: 2202 12:23:13 -2931.923612 28.207522 BFGS: 2203 12:23:13 -2932.500598 29.587473 BFGS: 2204 12:23:14 -2933.091690 30.316847 BFGS: 2205 12:23:14 -2933.688711 31.819138 BFGS: 2206 12:23:14 -2934.303597 32.470679 BFGS: 2207 12:23:15 -2934.932820 33.941564 BFGS: 2208 12:23:15 -2935.590076 34.568147 BFGS: 2209 12:23:15 -2936.276420 35.927395 BFGS: 2210 12:23:16 -2937.008685 36.513959 BFGS: 2211 12:23:16 -2937.814445 37.742634 BFGS: 2212 12:23:16 -2938.681645 38.249098 BFGS: 2213 12:23:17 -2939.717035 39.295999 BFGS: 2214 12:23:17 -2940.913573 39.806782 BFGS: 2215 12:23:18 -2942.500787 40.544271 BFGS: 2216 12:23:18 -2944.254556 41.202116 BFGS: 2217 12:23:18 -2946.385579 41.554478 BFGS: 2218 12:23:19 -2948.708040 39.811762 BFGS: 2219 12:23:19 -2950.252519 38.442419 BFGS: 2220 12:23:19 -2953.393359 35.866350 BFGS: 2221 12:23:20 -2955.621996 33.971748 BFGS: 2222 12:23:20 -2958.047267 32.156551 BFGS: 2223 12:23:20 -2959.787194 31.054273 BFGS: 2224 12:23:21 -2961.442968 29.388178 BFGS: 2225 12:23:21 -2962.866395 28.003045 BFGS: 2226 12:23:21 -2964.389881 26.065218 BFGS: 2227 12:23:22 -2965.696024 24.644756 BFGS: 2228 12:23:22 -2967.090569 23.054875 BFGS: 2229 12:23:23 -2968.280710 23.117993 BFGS: 2230 12:23:23 -2969.528128 23.177218 BFGS: 2231 12:23:23 -2970.813687 23.367260 BFGS: 2232 12:23:24 -2971.928516 23.440518 BFGS: 2233 12:23:24 -2973.363728 23.680896 BFGS: 2234 12:23:24 -2974.561945 23.894751 BFGS: 2235 12:23:25 -2975.835983 24.035799 BFGS: 2236 12:23:25 -2977.141621 24.182275 BFGS: 2237 12:23:25 -2978.407358 24.288135 BFGS: 2238 12:23:26 -2979.731227 24.417207 BFGS: 2239 12:23:26 -2981.004041 24.481071 BFGS: 2240 12:23:26 -2982.271971 24.513944 BFGS: 2241 12:23:27 -2983.520607 24.499798 BFGS: 2242 12:23:27 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-3014.800231 27.576937 BFGS: 2266 12:23:36 -3018.762720 28.378294 BFGS: 2267 12:23:36 -3022.985741 30.439397 BFGS: 2268 12:23:37 -3026.016056 30.612257 BFGS: 2269 12:23:37 -3029.190740 32.915877 BFGS: 2270 12:23:37 -3031.361664 34.137452 BFGS: 2271 12:23:38 -3033.373405 33.369733 BFGS: 2272 12:23:38 -3036.354227 33.911823 BFGS: 2273 12:23:39 -3039.271428 34.039747 BFGS: 2274 12:23:39 -3041.715935 31.822785 BFGS: 2275 12:23:39 -3043.196320 32.573843 BFGS: 2276 12:23:40 -3044.864578 34.256913 BFGS: 2277 12:23:40 -3046.502610 32.246972 BFGS: 2278 12:23:40 -3047.864720 32.800690 BFGS: 2279 12:23:41 -3049.125982 32.101724 BFGS: 2280 12:23:41 -3050.351853 32.307341 BFGS: 2281 12:23:42 -3051.594653 32.015335 BFGS: 2282 12:23:42 -3052.857283 32.133804 BFGS: 2283 12:23:42 -3054.142012 31.902133 BFGS: 2284 12:23:43 -3055.480071 32.258544 BFGS: 2285 12:23:43 -3056.747017 31.240984 BFGS: 2286 12:23:43 -3057.835849 31.987465 BFGS: 2287 12:23:44 -3058.855046 29.870110 BFGS: 2288 12:23:44 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-3704.544285 6.961076 BFGS: 3615 12:33:09 -3704.735823 6.966475 BFGS: 3616 12:33:10 -3704.920959 6.968132 BFGS: 3617 12:33:10 -3705.104991 6.994073 BFGS: 3618 12:33:11 -3705.302019 6.986533 BFGS: 3619 12:33:11 -3705.509465 6.972101 BFGS: 3620 12:33:12 -3705.731744 6.889470 BFGS: 3621 12:33:12 -3705.974712 6.812198 BFGS: 3622 12:33:13 -3706.233486 6.678561 BFGS: 3623 12:33:13 -3706.514056 6.930985 BFGS: 3624 12:33:14 -3706.815103 7.246292 BFGS: 3625 12:33:15 -3707.142409 7.567985 BFGS: 3626 12:33:15 -3707.500581 7.900169 BFGS: 3627 12:33:16 -3707.891486 8.232696 BFGS: 3628 12:33:16 -3708.323244 8.568852 BFGS: 3629 12:33:17 -3708.801986 8.918133 BFGS: 3630 12:33:17 -3709.333493 9.256803 BFGS: 3631 12:33:18 -3709.930463 9.616413 BFGS: 3632 12:33:18 -3710.600771 9.998953 BFGS: 3633 12:33:19 -3711.346854 10.382899 BFGS: 3634 12:33:19 -3712.160441 10.788528 BFGS: 3635 12:33:20 -3713.045166 11.204364 BFGS: 3636 12:33:21 -3713.968965 11.644833 BFGS: 3637 12:33:21 -3714.731040 12.065030 BFGS: 3638 12:33:22 -3715.428930 12.532424 BFGS: 3639 12:33:22 -3715.982457 12.862140 BFGS: 3640 12:33:23 -3716.485328 13.158659 BFGS: 3641 12:33:23 -3716.958788 13.421561 BFGS: 3642 12:33:24 -3717.425644 13.726837 BFGS: 3643 12:33:24 -3717.863957 13.972379 BFGS: 3644 12:33:25 -3718.304072 14.254546 BFGS: 3645 12:33:25 -3718.728445 14.490348 BFGS: 3646 12:33:26 -3719.152018 14.735787 BFGS: 3647 12:33:26 -3719.563389 14.957735 BFGS: 3648 12:33:27 -3719.970566 15.166438 BFGS: 3649 12:33:28 -3720.368923 15.361739 BFGS: 3650 12:33:28 -3720.761653 15.547884 BFGS: 3651 12:33:29 -3721.142810 15.720188 BFGS: 3652 12:33:29 -3721.511038 15.869633 BFGS: 3653 12:33:30 -3721.868729 16.012415 BFGS: 3654 12:33:30 -3722.212780 16.100632 BFGS: 3655 12:33:30 -3722.564939 16.238934 BFGS: 3656 12:33:31 -3722.924064 16.212525 BFGS: 3657 12:33:31 -3723.295786 15.054068 BFGS: 3658 12:33:32 -3723.880641 15.090570 BFGS: 3659 12:33:32 -3724.533489 14.820343 BFGS: 3660 12:33:33 -3725.522425 15.064852 BFGS: 3661 12:33:33 -3726.678298 14.830421 BFGS: 3662 12:33:34 -3728.069021 15.025263 BFGS: 3663 12:33:34 -3729.447605 15.411021 BFGS: 3664 12:33:35 -3730.732699 16.327122 BFGS: 3665 12:33:36 -3732.322240 16.827208 BFGS: 3666 12:33:36 -3733.779650 21.482406 BFGS: 3667 12:33:37 -3735.910131 15.568016 BFGS: 3668 12:33:37 -3737.881957 15.260798 BFGS: 3669 12:33:38 -3740.096340 15.595293 BFGS: 3670 12:33:38 -3742.792624 16.174899 BFGS: 3671 12:33:39 -3744.735719 13.949280 BFGS: 3672 12:33:39 -3746.680823 14.467169 BFGS: 3673 12:33:40 -3747.503457 24.025701 BFGS: 3674 12:33:40 -3747.971223 17.896501 BFGS: 3675 12:33:40 -3748.299684 18.236555 BFGS: 3676 12:33:41 -3748.566233 20.351394 BFGS: 3677 12:33:41 -3748.736073 21.172946 BFGS: 3678 12:33:42 -3748.895292 21.395839 BFGS: 3679 12:33:42 -3749.016324 21.227179 BFGS: 3680 12:33:43 -3749.164886 20.151009 BFGS: 3681 12:33:43 -3749.320577 19.782379 BFGS: 3682 12:33:43 -3749.423128 19.451206 BFGS: 3683 12:33:44 -3749.532562 19.105581 BFGS: 3684 12:33:44 -3749.618653 19.953670 BFGS: 3685 12:33:45 -3749.728725 19.851066 BFGS: 3686 12:33:45 -3749.821078 20.744196 BFGS: 3687 12:33:46 -3749.891261 20.034435 BFGS: 3688 12:33:47 -3749.936749 19.932066 BFGS: 3689 12:33:47 -3749.966174 19.419711 BFGS: 3690 12:33:48 -3749.988683 19.357934 BFGS: 3691 12:33:48 -3750.007240 19.173831 BFGS: 3692 12:33:49 -3750.026710 19.067712 BFGS: 3693 12:33:49 -3750.041831 18.850628 BFGS: 3694 12:33:50 -3750.053954 18.623428 BFGS: 3695 12:33:50 -3750.061515 18.418244 BFGS: 3696 12:33:51 -3750.067477 18.244067 BFGS: 3697 12:33:51 -3750.071169 18.161322 BFGS: 3698 12:33:52 -3750.073941 18.119837 BFGS: 3699 12:33:52 -3750.075280 18.142365 BFGS: 3700 12:33:53 -3750.076184 18.166266 BFGS: 3701 12:33:54 -3750.076423 18.184736 BFGS: 3702 12:33:54 -3750.076834 18.204212 BFGS: 3703 12:33:55 -3750.076998 18.210546 BFGS: 3704 12:33:55 -3750.077429 18.208167 BFGS: 3705 12:33:56 -3750.077997 18.198169 BFGS: 3706 12:33:57 -3750.079457 18.168334 BFGS: 3707 12:33:57 -3750.082764 18.118554 BFGS: 3708 12:33:57 -3750.091326 18.030094 BFGS: 3709 12:33:58 -3750.113045 17.885893 BFGS: 3710 12:33:58 -3750.167860 17.671126 BFGS: 3711 12:33:59 -3750.315508 17.328737 BFGS: 3712 12:33:59 -3750.695447 16.844370 BFGS: 3713 12:34:00 -3751.692257 16.091937 BFGS: 3714 12:34:00 -3752.954889 15.604731 BFGS: 3715 12:34:01 -3754.312664 15.245978 BFGS: 3716 12:34:01 -3755.731780 14.943588 BFGS: 3717 12:34:02 -3757.203592 14.649395 BFGS: 3718 12:34:02 -3758.705865 14.457373 BFGS: 3719 12:34:02 -3760.213356 14.779552 BFGS: 3720 12:34:03 -3761.733971 14.975093 BFGS: 3721 12:34:03 -3763.256610 15.049585 BFGS: 3722 12:34:04 -3764.769091 15.024721 BFGS: 3723 12:34:04 -3766.264989 14.909444 BFGS: 3724 12:34:05 -3767.742733 14.713111 BFGS: 3725 12:34:05 -3769.193373 14.471515 BFGS: 3726 12:34:06 -3770.600578 14.153469 BFGS: 3727 12:34:06 -3771.969622 13.796086 BFGS: 3728 12:34:07 -3773.306933 13.376814 BFGS: 3729 12:34:07 -3774.601865 12.943133 BFGS: 3730 12:34:08 -3775.852777 12.454560 BFGS: 3731 12:34:08 -3777.053672 11.941293 BFGS: 3732 12:34:09 -3778.201743 11.398182 BFGS: 3733 12:34:10 -3779.295995 10.961352 BFGS: 3734 12:34:10 -3780.338673 10.622250 BFGS: 3735 12:34:10 -3781.312723 10.286593 BFGS: 3736 12:34:11 -3782.236512 9.951955 BFGS: 3737 12:34:11 -3783.093385 9.617527 BFGS: 3738 12:34:12 -3783.894798 9.306258 BFGS: 3739 12:34:12 -3784.632884 8.990478 BFGS: 3740 12:34:12 -3785.311974 8.740636 BFGS: 3741 12:34:13 -3785.925663 8.641294 BFGS: 3742 12:34:13 -3786.483163 8.624263 BFGS: 3743 12:34:14 -3786.982213 8.591690 BFGS: 3744 12:34:14 -3787.435250 8.673888 BFGS: 3745 12:34:15 -3787.837538 8.718961 BFGS: 3746 12:34:15 -3788.210945 8.908152 BFGS: 3747 12:34:16 -3788.552098 9.037984 BFGS: 3748 12:34:16 -3788.882343 9.284058 BFGS: 3749 12:34:17 -3789.204064 9.527427 BFGS: 3750 12:34:17 -3789.526982 9.767127 BFGS: 3751 12:34:17 -3789.851223 10.075986 BFGS: 3752 12:34:18 -3790.243808 10.106670 BFGS: 3753 12:34:18 -3790.637666 10.184272 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-3838.660407 27.764255 BFGS: 3801 12:34:42 -3840.295896 24.459376 BFGS: 3802 12:34:42 -3841.827834 21.060315 BFGS: 3803 12:34:43 -3843.203911 16.218833 BFGS: 3804 12:34:43 -3844.173676 11.551757 BFGS: 3805 12:34:43 -3844.859419 10.202099 BFGS: 3806 12:34:44 -3845.391840 9.774451 BFGS: 3807 12:34:44 -3845.921183 9.184453 BFGS: 3808 12:34:45 -3846.329811 8.807180 BFGS: 3809 12:34:45 -3846.623307 8.637676 BFGS: 3810 12:34:45 -3846.819130 9.479777 BFGS: 3811 12:34:46 -3846.976768 10.221623 BFGS: 3812 12:34:47 -3847.113664 10.445511 BFGS: 3813 12:34:47 -3847.241527 10.410898 BFGS: 3814 12:34:48 -3847.374500 9.779410 BFGS: 3815 12:34:48 -3847.517836 9.676346 BFGS: 3816 12:34:49 -3847.681810 9.873276 BFGS: 3817 12:34:50 -3847.857389 9.852066 BFGS: 3818 12:34:51 -3848.027250 9.610847 BFGS: 3819 12:34:51 -3848.198664 9.789724 BFGS: 3820 12:34:52 -3848.375292 10.618280 BFGS: 3821 12:34:52 -3848.575334 10.965367 BFGS: 3822 12:34:53 -3848.799113 10.773693 BFGS: 3823 12:34:54 -3849.023166 11.092167 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14.029512 BFGS: 3894 12:35:31 -3865.916992 14.054400 BFGS: 3895 12:35:32 -3865.917180 14.092733 BFGS: 3896 12:35:32 -3865.917242 14.109815 BFGS: 3897 12:35:33 -3865.917293 14.136743 BFGS: 3898 12:35:33 -3865.917309 14.142620 BFGS: 3899 12:35:33 -3865.917360 14.157274 BFGS: 3900 12:35:34 -3865.917473 14.175786 BFGS: 3901 12:35:34 -3865.917727 14.202110 BFGS: 3902 12:35:35 -3865.918331 14.237114 BFGS: 3903 12:35:35 -3865.919793 14.285784 BFGS: 3904 12:35:36 -3865.923401 14.349595 BFGS: 3905 12:35:36 -3865.932383 14.432296 BFGS: 3906 12:35:37 -3865.954892 14.529340 BFGS: 3907 12:35:37 -3866.011411 14.627798 BFGS: 3908 12:35:38 -3866.152656 14.683465 BFGS: 3909 12:35:38 -3866.472057 14.609520 BFGS: 3910 12:35:39 -3866.829961 14.448696 BFGS: 3911 12:35:39 -3867.242802 14.240972 BFGS: 3912 12:35:40 -3867.707381 14.002567 BFGS: 3913 12:35:40 -3868.216210 13.739223 BFGS: 3914 12:35:41 -3868.786674 13.428541 BFGS: 3915 12:35:41 -3869.409380 13.078997 BFGS: 3916 12:35:42 -3870.101362 12.673131 BFGS: 3917 12:35:42 -3870.851865 12.215826 BFGS: 3918 12:35:43 -3871.670318 11.689856 BFGS: 3919 12:35:43 -3872.564584 11.076337 BFGS: 3920 12:35:44 -3873.528064 10.368658 BFGS: 3921 12:35:44 -3874.544932 9.548206 BFGS: 3922 12:35:44 -3875.583021 8.638323 BFGS: 3923 12:35:45 -3876.587936 7.677662 BFGS: 3924 12:35:46 -3877.477234 6.780133 BFGS: 3925 12:35:46 -3878.206810 6.025462 BFGS: 3926 12:35:46 -3878.815648 5.340645 BFGS: 3927 12:35:47 -3879.308271 4.764985 BFGS: 3928 12:35:47 -3879.706273 4.292755 BFGS: 3929 12:35:48 -3880.036509 3.880416 BFGS: 3930 12:35:48 -3880.312288 3.540029 BFGS: 3931 12:35:49 -3880.549252 3.247069 BFGS: 3932 12:35:49 -3880.754959 3.022996 BFGS: 3933 12:35:49 -3880.941703 2.856225 BFGS: 3934 12:35:50 -3881.114486 2.737494 BFGS: 3935 12:35:51 -3881.282576 2.636019 BFGS: 3936 12:35:51 -3881.452954 2.517845 BFGS: 3937 12:35:51 -3881.631575 2.358140 BFGS: 3938 12:35:52 -3881.818592 2.420720 BFGS: 3939 12:35:53 -3882.015584 2.611543 BFGS: 3940 12:35:53 -3882.219506 2.859895 BFGS: 3941 12:35:54 -3882.430807 3.227533 BFGS: 3942 12:35:54 -3882.649852 3.616406 BFGS: 3943 12:35:54 -3882.872747 4.046025 BFGS: 3944 12:35:55 -3883.093824 4.537434 BFGS: 3945 12:35:55 -3883.328431 5.052685 BFGS: 3946 12:35:56 -3883.573283 5.445795 BFGS: 3947 12:35:56 -3883.832128 6.181083 BFGS: 3948 12:35:56 -3884.070316 8.949850 BFGS: 3949 12:35:57 -3884.356871 9.006916 BFGS: 3950 12:35:57 -3884.643720 9.140051 BFGS: 3951 12:35:58 -3884.942348 9.126345 BFGS: 3952 12:35:58 -3885.256463 9.131395 BFGS: 3953 12:35:58 -3885.592401 8.875794 BFGS: 3954 12:35:59 -3885.944269 8.705656 BFGS: 3955 12:35:59 -3886.317225 8.221150 BFGS: 3956 12:36:00 -3886.700124 8.039390 BFGS: 3957 12:36:00 -3887.067827 8.611382 BFGS: 3958 12:36:01 -3887.470514 9.250991 BFGS: 3959 12:36:01 -3887.860197 9.877328 BFGS: 3960 12:36:02 -3888.269016 10.539965 BFGS: 3961 12:36:03 -3888.710870 11.252441 BFGS: 3962 12:36:03 -3889.141745 11.944278 BFGS: 3963 12:36:03 -3889.578612 12.856338 BFGS: 3964 12:36:04 -3890.018520 13.944389 BFGS: 3965 12:36:04 -3890.462104 15.023488 BFGS: 3966 12:36:05 -3890.912533 16.132523 BFGS: 3967 12:36:06 -3891.375936 17.269744 BFGS: 3968 12:36:06 -3891.851530 18.392280 BFGS: 3969 12:36:07 -3892.329509 19.554530 BFGS: 3970 12:36:07 -3892.818149 20.607186 BFGS: 3971 12:36:08 -3893.313830 21.893150 BFGS: 3972 12:36:08 -3893.711983 24.839515 BFGS: 3973 12:36:09 -3894.320507 25.800159 BFGS: 3974 12:36:09 -3894.855588 27.096225 BFGS: 3975 12:36:10 -3895.555379 29.400041 BFGS: 3976 12:36:10 -3896.313652 31.821298 BFGS: 3977 12:36:11 -3897.000638 33.771438 BFGS: 3978 12:36:11 -3897.720170 36.195796 BFGS: 3979 12:36:12 -3898.457594 38.034670 BFGS: 3980 12:36:12 -3899.264000 40.573736 BFGS: 3981 12:36:13 -3900.095956 42.050204 BFGS: 3982 12:36:13 -3900.733021 41.096286 BFGS: 3983 12:36:14 -3901.783463 44.489077 BFGS: 3984 12:36:14 -3902.832676 47.850591 BFGS: 3985 12:36:15 -3903.889612 51.297199 BFGS: 3986 12:36:15 -3904.932361 54.753702 BFGS: 3987 12:36:16 -3905.970692 58.457071 BFGS: 3988 12:36:16 -3906.939733 62.004454 BFGS: 3989 12:36:17 -3907.895608 66.039827 BFGS: 3990 12:36:17 -3908.689888 69.369573 BFGS: 3991 12:36:18 -3909.506853 73.641978 BFGS: 3992 12:36:18 -3910.105153 76.804515 BFGS: 3993 12:36:19 -3910.663564 79.930040 BFGS: 3994 12:36:19 -3911.136366 83.189074 BFGS: 3995 12:36:19 -3911.509438 84.825586 BFGS: 3996 12:36:20 -3911.891048 87.776430 BFGS: 3997 12:36:20 -3912.196656 88.845794 BFGS: 3998 12:36:21 -3912.516481 89.782818 BFGS: 3999 12:36:21 -3912.843095 90.624468 BFGS: 4000 12:36:22 -3913.150008 89.928492 BFGS: 4001 12:36:22 -3913.494605 90.084668 BFGS: 4002 12:36:23 -3913.804332 86.543270 BFGS: 4003 12:36:23 -3914.026315 85.949742 BFGS: 4004 12:36:24 -3914.114088 82.460771 BFGS: 4005 12:36:24 -3914.192523 82.827875 BFGS: 4006 12:36:25 -3914.239385 83.856434 BFGS: 4007 12:36:25 -3914.274434 84.558737 BFGS: 4008 12:36:26 -3914.290776 84.525971 BFGS: 4009 12:36:26 -3914.303769 84.593143 BFGS: 4010 12:36:26 -3914.312126 84.445057 BFGS: 4011 12:36:27 -3914.318184 84.310779 BFGS: 4012 12:36:27 -3914.322302 84.311422 BFGS: 4013 12:36:28 -3914.325859 84.371148 BFGS: 4014 12:36:28 -3914.328062 84.458577 BFGS: 4015 12:36:28 -3914.329644 84.583960 BFGS: 4016 12:36:29 -3914.330968 84.744398 BFGS: 4017 12:36:30 -3914.332138 84.877725 BFGS: 4018 12:36:30 -3914.333225 85.050483 BFGS: 4019 12:36:30 -3914.334101 85.121214 BFGS: 4020 12:36:31 -3914.334790 85.185908 BFGS: 4021 12:36:31 -3914.335197 85.205665 BFGS: 4022 12:36:32 -3914.335431 85.227845 BFGS: 4023 12:36:32 -3914.335584 85.254551 BFGS: 4024 12:36:33 -3914.335674 85.278435 BFGS: 4025 12:36:33 -3914.335737 85.303799 BFGS: 4026 12:36:34 -3914.335767 85.314750 BFGS: 4027 12:36:35 -3914.335783 85.323856 BFGS: 4028 12:36:35 -3914.335789 85.325345 BFGS: 4029 12:36:36 -3914.335793 85.328049 BFGS: 4030 12:36:36 -3914.335794 85.327835 BFGS: 4031 12:36:37 -3914.335796 85.328817 BFGS: 4032 12:36:38 -3914.335798 85.329289 BFGS: 4033 12:36:38 -3914.335806 85.332001 BFGS: 4034 12:36:39 -3914.335821 85.336107 BFGS: 4035 12:36:39 -3914.335861 85.345193 BFGS: 4036 12:36:40 -3914.335959 85.360596 BFGS: 4037 12:36:40 -3914.336203 85.388616 BFGS: 4038 12:36:41 -3914.336813 85.435599 BFGS: 4039 12:36:41 -3914.338349 85.515062 BFGS: 4040 12:36:41 -3914.342230 85.644500 BFGS: 4041 12:36:42 -3914.352078 85.853595 BFGS: 4042 12:36:42 -3914.377134 86.181615 BFGS: 4043 12:36:43 -3914.441083 86.684726 BFGS: 4044 12:36:43 -3914.604576 87.441148 BFGS: 4045 12:36:44 -3915.016226 88.429731 BFGS: 4046 12:36:45 -3916.054010 89.551268 BFGS: 4047 12:36:45 -3918.088223 89.815335 BFGS: 4048 12:36:46 -3921.966854 88.140472 BFGS: 4049 12:36:46 -3928.868941 82.470059 BFGS: 4050 12:36:47 -3937.761901 72.005364 BFGS: 4051 12:36:48 -3948.506068 56.859780 BFGS: 4052 12:36:48 -3963.018204 29.909217 BFGS: 4053 12:36:49 -3966.499324 23.204807 BFGS: 4054 12:36:49 -3970.916037 18.593311 BFGS: 4055 12:36:50 -3972.369723 15.113922 BFGS: 4056 12:36:50 -3973.677847 11.680737 BFGS: 4057 12:36:51 -3974.256702 10.386273 BFGS: 4058 12:36:51 -3974.566246 9.945688 BFGS: 4059 12:36:52 -3974.640426 9.793024 BFGS: 4060 12:36:52 -3974.710789 9.790783 BFGS: 4061 12:36:53 -3974.741667 9.378793 BFGS: 4062 12:36:53 -3974.759022 9.174412 BFGS: 4063 12:36:54 -3974.769919 9.172146 BFGS: 4064 12:36:54 -3974.775425 9.134919 BFGS: 4065 12:36:55 -3974.778468 9.295519 BFGS: 4066 12:36:55 -3974.779659 9.322626 BFGS: 4067 12:36:56 -3974.780415 9.435362 BFGS: 4068 12:36:56 -3974.780588 9.439691 BFGS: 4069 12:36:57 -3974.781404 9.469458 BFGS: 4070 12:36:57 -3974.782847 9.505365 BFGS: 4071 12:36:57 -3974.786875 9.551388 BFGS: 4072 12:36:58 -3974.796840 9.626793 BFGS: 4073 12:36:58 -3974.823136 9.689238 BFGS: 4074 12:36:58 -3974.890648 9.768741 BFGS: 4075 12:36:59 -3975.062324 9.602987 BFGS: 4076 12:36:59 -3975.472910 9.709870 BFGS: 4077 12:37:00 -3976.365257 11.486697 BFGS: 4078 12:37:00 -3977.819294 13.964185 BFGS: 4079 12:37:01 -3979.156231 15.076960 BFGS: 4080 12:37:01 -3979.618918 14.013416 BFGS: 4081 12:37:02 -3979.712947 12.476723 BFGS: 4082 12:37:02 -3979.749583 11.687876 BFGS: 4083 12:37:03 -3979.767725 11.151333 BFGS: 4084 12:37:03 -3979.776452 11.023377 BFGS: 4085 12:37:04 -3979.782484 11.002489 BFGS: 4086 12:37:04 -3979.784659 11.035358 BFGS: 4087 12:37:05 -3979.786044 11.086067 BFGS: 4088 12:37:05 -3979.786121 11.078558 BFGS: 4089 12:37:06 -3979.786186 11.057406 BFGS: 4090 12:37:06 -3979.786191 11.055088 BFGS: 4091 12:37:06 -3979.786195 11.056167 BFGS: 4092 12:37:07 -3979.786196 11.059789 BFGS: 4093 12:37:07 -3979.786198 11.067947 BFGS: 4094 12:37:08 -3979.786198 11.070913 BFGS: 4095 12:37:08 -3979.786201 11.082806 BFGS: 4096 12:37:09 -3979.786207 11.096682 BFGS: 4097 12:37:10 -3979.786224 11.121707 BFGS: 4098 12:37:10 -3979.786267 11.159765 BFGS: 4099 12:37:10 -3979.786380 11.221688 BFGS: 4100 12:37:10 -3979.786673 11.320035 BFGS: 4101 12:37:11 -3979.787442 11.477747 BFGS: 4102 12:37:11 -3979.789452 11.729304 BFGS: 4103 12:37:11 -3979.794718 12.129189 BFGS: 4104 12:37:12 -3979.808491 12.757720 BFGS: 4105 12:37:12 -3979.844402 13.722619 BFGS: 4106 12:37:12 -3979.937183 15.131657 BFGS: 4107 12:37:13 -3980.167276 16.880817 BFGS: 4108 12:37:13 -3980.709965 18.302766 BFGS: 4109 12:37:14 -3981.453532 17.522638 BFGS: 4110 12:37:14 -3982.278721 14.405966 BFGS: 4111 12:37:15 -3983.077181 9.646298 BFGS: 4112 12:37:15 -3983.603112 3.695084 BFGS: 4113 12:37:15 -3983.636445 3.267964 BFGS: 4114 12:37:16 -3983.641277 3.416146 BFGS: 4115 12:37:16 -3983.642963 3.528339 BFGS: 4116 12:37:17 -3983.643798 3.618991 BFGS: 4117 12:37:17 -3983.644104 3.669079 BFGS: 4118 12:37:18 -3983.644351 3.755416 BFGS: 4119 12:37:18 -3983.644445 3.781661 BFGS: 4120 12:37:19 -3983.645034 3.898302 BFGS: 4121 12:37:19 -3983.646100 4.035316 BFGS: 4122 12:37:20 -3983.649198 4.298558 BFGS: 4123 12:37:21 -3983.656771 4.722718 BFGS: 4124 12:37:21 -3983.676522 5.449684 BFGS: 4125 12:37:22 -3983.725622 6.593930 BFGS: 4126 12:37:22 -3983.842292 8.151973 BFGS: 4127 12:37:23 -3984.049222 9.295959 BFGS: 4128 12:37:23 -3984.329644 9.269750 BFGS: 4129 12:37:24 -3984.696364 7.689424 BFGS: 4130 12:37:25 -3985.112819 3.808382 BFGS: 4131 12:37:25 -3985.417390 2.920718 BFGS: 4132 12:37:25 -3985.738774 3.416491 BFGS: 4133 12:37:26 -3985.963129 3.411011 BFGS: 4134 12:37:26 -3986.386601 4.147030 BFGS: 4135 12:37:27 -3987.195327 4.823087 BFGS: 4136 12:37:27 -3987.909735 5.068062 BFGS: 4137 12:37:28 -3988.292141 7.538311 BFGS: 4138 12:37:28 -3988.522765 8.855505 BFGS: 4139 12:37:29 -3989.027529 9.293830 BFGS: 4140 12:37:29 -3989.627456 10.112785 BFGS: 4141 12:37:30 -3990.259872 8.836251 BFGS: 4142 12:37:30 -3991.177442 6.992692 BFGS: 4143 12:37:30 -3992.564978 5.799869 BFGS: 4144 12:37:31 -3993.300743 11.147401 BFGS: 4145 12:37:31 -3994.321212 8.601028 BFGS: 4146 12:37:32 -3994.885461 6.817903 BFGS: 4147 12:37:33 -3995.432110 5.173730 BFGS: 4148 12:37:33 -3995.880833 4.150864 BFGS: 4149 12:37:34 -3996.266948 2.976171 BFGS: 4150 12:37:34 -3996.528623 2.168395 BFGS: 4151 12:37:35 -3996.700000 0.976734 BFGS: 4152 12:37:35 -3996.767577 0.762405 BFGS: 4153 12:37:36 -3996.789572 0.887770 BFGS: 4154 12:37:36 -3996.801327 0.654368 BFGS: 4155 12:37:37 -3996.806644 0.325657 BFGS: 4156 12:37:37 -3996.808002 0.068967 BFGS: 4157 12:37:38 -3996.808059 0.035098 BFGS: 4158 12:37:39 -3996.808078 0.010676 BFGS: 4159 12:37:39 -3996.808081 0.006009 BFGS: 4160 12:37:40 -3996.808081 0.003369 BFGS: 4161 12:37:40 -3996.808081 0.001075 BFGS: 4162 12:37:41 -3996.808082 0.000409 BFGS: 4163 12:37:41 -3996.808082 0.000116 BFGS: 4164 12:37:42 -3996.808082 0.000047 BFGS: 4165 12:37:42 -3996.808082 0.000014 BFGS: 4166 12:37:43 -3996.808082 0.000003 BFGS: 4167 12:37:43 -3996.808082 0.000001 BFGS: 4168 12:37:43 -3996.808082 0.000001 BFGS: 4169 12:37:44 -3996.808082 0.000000 BFGS: 4170 12:37:44 -3996.808082 0.000000 BFGS: 4171 12:37:45 -3996.808082 0.000000 BFGS: 4172 12:37:45 -3996.808082 0.000000 BFGS: 4173 12:37:46 -3996.808082 0.000000 BFGS: 4174 12:37:46 -3996.808082 0.000000 BFGS: 4175 12:37:47 -3996.808082 0.000000 Minimization converged after 4175 steps. Maximum force component: 6.977740442482635e-09 eV/Angstrom Maximum stress component: 6.486624381371354e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[7.88567360e-01 7.06032084e-01 2.50000000e-01] [2.11432640e-01 2.93967916e-01 7.50000000e-01] [2.11432640e-01 2.06032084e-01 2.50000000e-01] [7.88567360e-01 7.93967916e-01 7.50000000e-01] [2.47053702e-01 8.65812868e-01 2.50000000e-01] [7.52946298e-01 1.34187132e-01 7.50000000e-01] [7.52946298e-01 3.65812868e-01 2.50000000e-01] [2.47053702e-01 6.34187132e-01 7.50000000e-01] [5.86491626e-01 8.37953155e-01 2.50000000e-01] [4.13508374e-01 1.62046845e-01 7.50000000e-01] [4.13508374e-01 3.37953155e-01 2.50000000e-01] [5.86491626e-01 6.62046845e-01 7.50000000e-01] [1.76710448e-01 6.11376109e-01 2.50000000e-01] [8.23289552e-01 3.88623891e-01 7.50000000e-01] [8.23289552e-01 1.11376109e-01 2.50000000e-01] [1.76710448e-01 8.88623891e-01 7.50000000e-01] [3.66542611e-01 2.13283361e-01 6.21327807e-01] [6.33457389e-01 7.86716639e-01 1.21327807e-01] [6.33457389e-01 7.13283361e-01 8.78672193e-01] [3.66542611e-01 2.86716639e-01 3.78672193e-01] [6.33457389e-01 7.86716639e-01 3.78672193e-01] [3.66542611e-01 2.13283361e-01 8.78672193e-01] [3.66542611e-01 2.86716639e-01 1.21327807e-01] [6.33457389e-01 7.13283361e-01 6.21327807e-01] [4.02532397e-01 3.41903259e-01 5.05290992e-01] [5.97467603e-01 6.58096741e-01 5.29099192e-03] [5.97467603e-01 8.41903259e-01 9.94709008e-01] [4.02532397e-01 1.58096741e-01 4.94709008e-01] [5.97467603e-01 6.58096741e-01 4.94709008e-01] [4.02532397e-01 3.41903259e-01 9.94709008e-01] [4.02532397e-01 1.58096741e-01 5.29099192e-03] [5.97467603e-01 8.41903259e-01 5.05290992e-01] [4.46545650e-01 2.76602337e-01 5.87832225e-01] [5.53454350e-01 7.23397663e-01 8.78322253e-02] [5.53454350e-01 7.76602337e-01 9.12167775e-01] [4.46545650e-01 2.23397663e-01 4.12167775e-01] [5.53454350e-01 7.23397663e-01 4.12167775e-01] [4.46545650e-01 2.76602337e-01 9.12167775e-01] [4.46545650e-01 2.23397663e-01 8.78322253e-02] [5.53454350e-01 7.76602337e-01 5.87832225e-01] [3.62702292e-01 5.92914913e-02 2.50000000e-01] [6.37297708e-01 9.40708509e-01 7.50000000e-01] [6.37297708e-01 5.59291491e-01 2.50000000e-01] [3.62702292e-01 4.40708509e-01 7.50000000e-01] [2.78953231e-01 5.15188544e-01 2.50000000e-01] [7.21046769e-01 4.84811456e-01 7.50000000e-01] [7.21046769e-01 1.51885436e-02 2.50000000e-01] [2.78953231e-01 9.84811456e-01 7.50000000e-01] [3.94700832e-01 6.49205894e-01 2.50000000e-01] [6.05299168e-01 3.50794106e-01 7.50000000e-01] [6.05299168e-01 1.49205894e-01 2.50000000e-01] [3.94700832e-01 8.50794106e-01 7.50000000e-01] [4.55341462e-01 9.23792725e-01 2.50000000e-01] [5.44658538e-01 7.62072747e-02 7.50000000e-01] [5.44658538e-01 4.23792725e-01 2.50000000e-01] [4.55341462e-01 5.76207275e-01 7.50000000e-01] [9.61666041e-01 5.70735157e-01 2.50000000e-01] [3.83339595e-02 4.29264843e-01 7.50000000e-01] [3.83339595e-02 7.07351573e-02 2.50000000e-01] [9.61666041e-01 9.29264843e-01 7.50000000e-01] [3.85392739e-01 7.84966274e-01 2.50000000e-01] [6.14607261e-01 2.15033726e-01 7.50000000e-01] [6.14607261e-01 2.84966274e-01 2.50000000e-01] [3.85392739e-01 7.15033726e-01 7.50000000e-01] [8.07804337e-01 8.74672116e-01 2.50000000e-01] [1.92195663e-01 1.25327884e-01 7.50000000e-01] [1.92195663e-01 3.74672116e-01 2.50000000e-01] [8.07804337e-01 6.25327884e-01 7.50000000e-01] [1.16608261e-01 9.41834724e-01 2.50000000e-01] [8.83391739e-01 5.81652763e-02 7.50000000e-01] [8.83391739e-01 4.41834724e-01 2.50000000e-01] [1.16608261e-01 5.58165276e-01 7.50000000e-01] [9.03586946e-01 3.16425521e-01 4.09588859e-04] [9.64130541e-02 6.83574479e-01 5.00409589e-01] [9.64130541e-02 8.16425521e-01 4.99590411e-01] [9.03586946e-01 1.83574479e-01 9.99590411e-01] [9.64130541e-02 6.83574479e-01 9.99590411e-01] [9.03586946e-01 3.16425521e-01 4.99590411e-01] [9.03586946e-01 1.83574479e-01 5.00409589e-01] [9.64130541e-02 8.16425521e-01 4.09588859e-04]] cellpar = Cell([[3.9850257146191086, 2.9256321836216384e-34, 0.0], [2.2727633194681823e-35, 9.570287985327733, 0.0], [0.0, 0.0, 2.3369635582493524]]) forces = [[-5.01938831e-09 -3.15350319e-10 0.00000000e+00] [ 5.01938831e-09 3.15350319e-10 0.00000000e+00] [ 5.01938831e-09 -3.15350319e-10 0.00000000e+00] [-5.01938831e-09 3.15350319e-10 0.00000000e+00] [-1.02656995e-09 1.67517503e-09 2.94966270e-29] [ 1.02656995e-09 -1.67517503e-09 -2.94966270e-29] [ 1.02656995e-09 1.67517503e-09 2.94966270e-29] [-1.02656995e-09 -1.67517503e-09 -2.94966270e-29] [ 1.55370069e-09 -1.45587241e-10 0.00000000e+00] [-1.55370069e-09 1.45587241e-10 -2.35973016e-28] [-1.55370069e-09 -1.45587241e-10 0.00000000e+00] [ 1.55370069e-09 1.45587241e-10 0.00000000e+00] [-9.73430161e-10 -8.25749095e-10 0.00000000e+00] [ 9.73430161e-10 8.25749095e-10 0.00000000e+00] [ 9.73430161e-10 -8.25749095e-10 0.00000000e+00] [-9.73430161e-10 8.25749095e-10 -7.37415675e-30] [-1.38494265e-09 1.70506899e-09 9.04636186e-10] [ 1.38494265e-09 -1.70506899e-09 9.04636186e-10] [ 1.38494265e-09 1.70506899e-09 -9.04636186e-10] [-1.38494265e-09 -1.70506899e-09 -9.04636186e-10] [ 1.38494265e-09 -1.70506899e-09 -9.04636186e-10] [-1.38494265e-09 1.70506899e-09 -9.04636186e-10] [-1.38494265e-09 -1.70506899e-09 9.04636186e-10] [ 1.38494265e-09 1.70506899e-09 9.04636186e-10] [-2.14103715e-09 -1.00900938e-09 1.41990431e-10] [ 2.14103715e-09 1.00900938e-09 1.41990431e-10] [ 2.14103715e-09 -1.00900938e-09 -1.41990431e-10] [-2.14103715e-09 1.00900938e-09 -1.41990431e-10] [ 2.14103715e-09 1.00900938e-09 -1.41990431e-10] [-2.14103715e-09 -1.00900938e-09 -1.41990431e-10] [-2.14103715e-09 1.00900938e-09 1.41990431e-10] [ 2.14103715e-09 -1.00900938e-09 1.41990431e-10] [-3.38917606e-10 -2.94397666e-09 2.58164729e-10] [ 3.38917606e-10 2.94397666e-09 2.58164729e-10] [ 3.38917606e-10 -2.94397666e-09 -2.58164729e-10] [-3.38917606e-10 2.94397666e-09 -2.58164729e-10] [ 3.38917606e-10 2.94397666e-09 -2.58164729e-10] [-3.38917606e-10 -2.94397666e-09 -2.58164729e-10] [-3.38917606e-10 2.94397666e-09 2.58164729e-10] [ 3.38917606e-10 -2.94397666e-09 2.58164729e-10] [-7.88106496e-10 3.39146014e-10 2.35973016e-28] [ 7.88106496e-10 -3.39146014e-10 -2.35973016e-28] [ 7.88106496e-10 3.39146014e-10 2.35973016e-28] [-7.88106496e-10 -3.39146014e-10 -2.35973016e-28] [ 9.88036747e-10 -2.31308682e-09 0.00000000e+00] [-9.88036747e-10 2.31308682e-09 0.00000000e+00] [-9.88036747e-10 -2.31308682e-09 0.00000000e+00] [ 9.88036747e-10 2.31308682e-09 0.00000000e+00] [ 4.52365950e-10 -3.24410342e-09 -4.71946032e-28] [-4.52365950e-10 3.24410342e-09 4.71946032e-28] [-4.52365950e-10 -3.24410342e-09 4.71946032e-28] [ 4.52365950e-10 3.24410342e-09 -4.71946032e-28] [ 1.41742403e-09 6.05758677e-09 -2.35973016e-28] [-1.41742403e-09 -6.05758677e-09 2.35973016e-28] [-1.41742403e-09 6.05758677e-09 -4.71946032e-28] [ 1.41742403e-09 -6.05758677e-09 4.71946032e-28] [-1.46555911e-09 4.85490317e-09 -4.71946032e-28] [ 1.46555911e-09 -4.85490317e-09 4.71946032e-28] [ 1.46555911e-09 4.85490317e-09 -2.35973016e-28] [-1.46555911e-09 -4.85490317e-09 2.35973016e-28] [-3.68129431e-11 1.30298612e-09 -9.43892064e-28] [ 3.68129431e-11 -1.30298612e-09 9.43892064e-28] [ 3.68129431e-11 1.30298612e-09 0.00000000e+00] [-3.68129431e-11 -1.30298612e-09 4.71946032e-28] [-2.47065853e-09 -1.02997150e-09 -2.35973016e-28] [ 2.47065853e-09 1.02997150e-09 2.35973016e-28] [ 2.47065853e-09 -1.02997150e-09 0.00000000e+00] [-2.47065853e-09 1.02997150e-09 0.00000000e+00] [-1.76371878e-09 -6.97774044e-09 -2.35973016e-28] [ 1.76371878e-09 6.97774044e-09 2.35973016e-28] [ 1.76371878e-09 -6.97774044e-09 0.00000000e+00] [-1.76371878e-09 6.97774044e-09 0.00000000e+00] [-2.24364224e-09 2.08956823e-10 3.58104559e-10] [ 2.24364224e-09 -2.08956823e-10 3.58104559e-10] [ 2.24364224e-09 2.08956823e-10 -3.58104559e-10] [-2.24364224e-09 -2.08956823e-10 -3.58104559e-10] [ 2.24364224e-09 -2.08956823e-10 -3.58104559e-10] [-2.24364224e-09 2.08956823e-10 -3.58104559e-10] [-2.24364224e-09 -2.08956823e-10 3.58104559e-10] [ 2.24364224e-09 2.08956823e-10 3.58104559e-10]] stress = [ 2.08171937e-10 -6.48662438e-10 -3.06333072e-11 0.00000000e+00 0.00000000e+00 -2.11808925e-29] energy per atom = -49.96010101890069 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0