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 18:39:34 -521.056184 87.7839 BFGS: 1 18:39:35 -569.777194 33.4289 BFGS: 2 18:39:36 -579.464351 48.0424 BFGS: 3 18:39:37 -574.750126 73.5880 BFGS: 4 18:39:37 -578.433547 33.3517 BFGS: 5 18:39:38 -584.427048 22.3196 BFGS: 6 18:39:38 -590.070662 25.4019 BFGS: 7 18:39:38 -593.886901 20.2981 BFGS: 8 18:39:39 -582.735061 55.8533 BFGS: 9 18:39:40 -590.719381 30.8595 BFGS: 10 18:39:40 -595.145231 16.8280 BFGS: 11 18:39:41 -591.196582 32.5358 BFGS: 12 18:39:42 -597.730768 28.4558 BFGS: 13 18:39:43 -601.986169 19.9728 BFGS: 14 18:39:44 -598.731690 32.0894 BFGS: 15 18:39:46 -605.737150 19.5782 BFGS: 16 18:39:47 -610.070637 12.1909 BFGS: 17 18:39:47 -614.968315 10.0307 BFGS: 18 18:39:50 -620.077887 10.2957 BFGS: 19 18:39:52 -624.985206 13.5053 BFGS: 20 18:39:53 -629.663725 21.0911 BFGS: 21 18:39:54 -635.771356 28.4452 BFGS: 22 18:39:55 -644.059028 30.5793 BFGS: 23 18:39:56 -654.669467 31.9215 BFGS: 24 18:39:57 -667.215324 30.2677 BFGS: 25 18:39:58 -681.519370 29.2196 BFGS: 26 18:39:59 -697.626405 26.0598 BFGS: 27 18:39:59 -715.497973 24.3029 BFGS: 28 18:40:00 -735.921090 20.7799 BFGS: 29 18:40:01 -759.688564 20.8597 BFGS: 30 18:40:02 -778.868340 27.8475 BFGS: 31 18:40:03 -798.327943 25.7588 BFGS: 32 18:40:04 -811.299069 24.6255 BFGS: 33 18:40:06 -824.617560 24.1639 BFGS: 34 18:40:07 -838.939864 23.8400 BFGS: 35 18:40:07 -854.064936 31.1498 BFGS: 36 18:40:08 -868.411847 39.6519 BFGS: 37 18:40:09 -881.036560 39.6831 BFGS: 38 18:40:11 -894.864525 49.8384 BFGS: 39 18:40:12 -908.513058 63.1305 BFGS: 40 18:40:13 -920.943584 75.9385 BFGS: 41 18:40:14 -932.261161 87.8456 BFGS: 42 18:40:16 -942.977999 101.3440 BFGS: 43 18:40:17 -953.297392 118.8238 BFGS: 44 18:40:19 -963.219445 129.5892 BFGS: 45 18:40:20 -973.712941 131.3182 BFGS: 46 18:40:21 -983.006012 123.6588 BFGS: 47 18:40:22 -990.573360 137.3568 BFGS: 48 18:40:23 -1001.822340 104.5545 BFGS: 49 18:40:24 -1012.314118 83.9677 BFGS: 50 18:40:24 -1023.557553 79.6459 BFGS: 51 18:40:27 -1034.232002 77.2566 BFGS: 52 18:40:27 -1044.405223 77.4533 BFGS: 53 18:40:28 -1053.161275 76.0550 BFGS: 54 18:40:29 -1060.976418 77.8719 BFGS: 55 18:40:30 -1067.793857 69.7822 BFGS: 56 18:40:30 -1074.214860 68.9324 BFGS: 57 18:40:32 -1080.227602 65.9022 BFGS: 58 18:40:33 -1085.853337 63.5796 BFGS: 59 18:40:34 -1091.273886 61.4219 BFGS: 60 18:40:35 -1096.239814 58.9212 BFGS: 61 18:40:36 -1100.900114 57.1464 BFGS: 62 18:40:37 -1105.268504 55.3159 BFGS: 63 18:40:38 -1109.191171 53.8119 BFGS: 64 18:40:39 -1113.023227 52.5206 BFGS: 65 18:40:40 -1116.733326 51.0522 BFGS: 66 18:40:40 -1120.611243 49.6360 BFGS: 67 18:40:41 -1124.774498 47.7812 BFGS: 68 18:40:42 -1129.705724 45.0764 BFGS: 69 18:40:43 -1135.923183 40.4792 BFGS: 70 18:40:44 -1142.519269 35.0008 BFGS: 71 18:40:45 -1149.000714 29.4886 BFGS: 72 18:40:47 -1155.327656 23.9835 BFGS: 73 18:40:48 -1160.887309 17.6052 BFGS: 74 18:40:49 -1165.235541 14.6038 BFGS: 75 18:40:50 -1168.865415 11.6027 BFGS: 76 18:40:52 -1171.463081 12.0331 BFGS: 77 18:40:52 -1174.075682 12.4640 BFGS: 78 18:40:53 -1177.672575 13.6486 BFGS: 79 18:40:54 -1181.049491 16.1189 BFGS: 80 18:40:55 -1184.603801 16.1189 BFGS: 81 18:40:56 -1188.132742 15.7991 BFGS: 82 18:40:57 -1191.644327 15.5450 BFGS: 83 18:40:58 -1195.130522 16.7866 BFGS: 84 18:40:59 -1198.582840 17.9689 BFGS: 85 18:41:01 -1201.959071 20.7435 BFGS: 86 18:41:02 -1205.252977 24.6924 BFGS: 87 18:41:03 -1208.758803 28.1300 BFGS: 88 18:41:04 -1212.526738 30.3662 BFGS: 89 18:41:07 -1216.572051 31.8688 BFGS: 90 18:41:08 -1219.462492 32.1184 BFGS: 91 18:41:09 -1222.167208 32.2672 BFGS: 92 18:41:10 -1225.045687 31.8999 BFGS: 93 18:41:11 -1227.270347 31.6793 BFGS: 94 18:41:13 -1230.211097 30.8090 BFGS: 95 18:41:14 -1232.402556 30.2083 BFGS: 96 18:41:15 -1234.925448 29.2755 BFGS: 97 18:41:16 -1237.150516 28.3215 BFGS: 98 18:41:17 -1239.414573 27.3234 BFGS: 99 18:41:18 -1241.487766 26.2198 BFGS: 100 18:41:19 -1243.477829 25.2086 BFGS: 101 18:41:20 -1245.341055 24.1038 BFGS: 102 18:41:22 -1247.091604 23.1252 BFGS: 103 18:41:22 -1248.740244 22.4967 BFGS: 104 18:41:24 -1250.286448 22.2146 BFGS: 105 18:41:25 -1251.760658 21.9035 BFGS: 106 18:41:25 -1253.157415 21.5257 BFGS: 107 18:41:27 -1254.509546 21.1233 BFGS: 108 18:41:28 -1255.810066 20.6588 BFGS: 109 18:41:28 -1257.085540 20.1670 BFGS: 110 18:41:30 -1258.329420 19.6235 BFGS: 111 18:41:31 -1259.558993 19.0460 BFGS: 112 18:41:33 -1260.769760 18.4297 BFGS: 113 18:41:34 -1261.969542 17.7711 BFGS: 114 18:41:34 -1263.156395 17.0891 BFGS: 115 18:41:36 -1264.328222 16.3521 BFGS: 116 18:41:37 -1265.489820 15.6099 BFGS: 117 18:41:38 -1266.628536 15.1264 BFGS: 118 18:41:38 -1267.752057 14.9945 BFGS: 119 18:41:39 -1268.843949 14.8382 BFGS: 120 18:41:40 -1269.907008 14.5548 BFGS: 121 18:41:41 -1270.931189 14.2746 BFGS: 122 18:41:42 -1271.914851 13.8274 BFGS: 123 18:41:43 -1272.852391 13.3998 BFGS: 124 18:41:44 -1273.733139 12.8095 BFGS: 125 18:41:45 -1274.568237 12.2315 BFGS: 126 18:41:46 -1275.330008 11.5558 BFGS: 127 18:41:47 -1276.060970 10.8330 BFGS: 128 18:41:48 -1276.711631 10.1213 BFGS: 129 18:41:49 -1277.356032 9.3345 BFGS: 130 18:41:51 -1277.930207 8.7058 BFGS: 131 18:41:52 -1278.518819 7.9807 BFGS: 132 18:41:53 -1279.078804 7.4667 BFGS: 133 18:41:54 -1279.656514 6.9546 BFGS: 134 18:41:56 -1280.232007 6.5254 BFGS: 135 18:41:58 -1280.810367 6.3732 BFGS: 136 18:41:58 -1281.387529 7.1185 BFGS: 137 18:41:59 -1281.961819 8.7031 BFGS: 138 18:42:00 -1282.527720 10.7455 BFGS: 139 18:42:00 -1283.088767 12.8854 BFGS: 140 18:42:02 -1283.637885 15.0997 BFGS: 141 18:42:03 -1284.180151 17.3453 BFGS: 142 18:42:04 -1284.709331 19.6080 BFGS: 143 18:42:05 -1285.230324 21.8611 BFGS: 144 18:42:06 -1285.739468 24.0972 BFGS: 145 18:42:08 -1286.241884 26.3000 BFGS: 146 18:42:10 -1286.734566 28.4731 BFGS: 147 18:42:11 -1287.222588 30.6042 BFGS: 148 18:42:13 -1287.704296 32.7090 BFGS: 149 18:42:14 -1288.184601 34.7999 BFGS: 150 18:42:15 -1288.676530 36.9076 BFGS: 151 18:42:15 -1289.190871 38.9884 BFGS: 152 18:42:16 -1289.742347 41.1077 BFGS: 153 18:42:17 -1290.351267 43.1813 BFGS: 154 18:42:17 -1291.047105 45.3717 BFGS: 155 18:42:18 -1291.873404 47.4760 BFGS: 156 18:42:19 -1292.872893 49.8828 BFGS: 157 18:42:21 -1294.175449 51.9712 BFGS: 158 18:42:22 -1295.862614 55.3879 BFGS: 159 18:42:23 -1298.414494 53.2683 BFGS: 160 18:42:25 -1300.960821 50.3712 BFGS: 161 18:42:26 -1304.956388 51.9355 BFGS: 162 18:42:27 -1311.907679 54.7190 BFGS: 163 18:42:30 -1318.308830 57.6637 BFGS: 164 18:42:31 -1322.339587 62.7103 BFGS: 165 18:42:32 -1326.862956 66.0691 BFGS: 166 18:42:33 -1329.796851 68.7240 BFGS: 167 18:42:34 -1332.615845 71.4165 BFGS: 168 18:42:34 -1334.844145 70.8363 BFGS: 169 18:42:35 -1336.799338 69.9863 BFGS: 170 18:42:36 -1338.443230 68.1500 BFGS: 171 18:42:37 -1339.913356 66.0917 BFGS: 172 18:42:37 -1341.211899 64.0235 BFGS: 173 18:42:38 -1342.406903 61.9116 BFGS: 174 18:42:39 -1343.509779 60.0167 BFGS: 175 18:42:41 -1344.533280 58.3392 BFGS: 176 18:42:43 -1345.501932 56.8139 BFGS: 177 18:42:43 -1346.398715 55.7048 BFGS: 178 18:42:44 -1347.261998 54.5795 BFGS: 179 18:42:45 -1348.086599 53.9122 BFGS: 180 18:42:46 -1348.887747 53.2000 BFGS: 181 18:42:47 -1349.688417 52.9857 BFGS: 182 18:42:48 -1350.455701 52.3841 BFGS: 183 18:42:49 -1351.238354 52.3789 BFGS: 184 18:42:50 -1352.001316 52.0484 BFGS: 185 18:42:50 -1352.772513 51.8931 BFGS: 186 18:42:51 -1353.540040 51.6449 BFGS: 187 18:42:51 -1354.306487 51.3674 BFGS: 188 18:42:52 -1355.067149 51.0117 BFGS: 189 18:42:53 -1355.822103 50.5647 BFGS: 190 18:42:54 -1356.567795 50.0291 BFGS: 191 18:42:55 -1357.306166 49.3857 BFGS: 192 18:42:56 -1358.040118 48.6420 BFGS: 193 18:42:57 -1358.776584 47.7945 BFGS: 194 18:42:58 -1359.523624 46.8606 BFGS: 195 18:42:58 -1360.298428 45.8269 BFGS: 196 18:42:59 -1361.074150 44.8001 BFGS: 197 18:43:00 -1361.842300 43.8333 BFGS: 198 18:43:01 -1362.614990 42.9364 BFGS: 199 18:43:02 -1363.403071 42.1241 BFGS: 200 18:43:04 -1364.211488 41.3680 BFGS: 201 18:43:05 -1365.041224 40.7087 BFGS: 202 18:43:06 -1365.893639 40.0942 BFGS: 203 18:43:07 -1366.765439 39.5639 BFGS: 204 18:43:08 -1367.657301 39.0706 BFGS: 205 18:43:09 -1368.567178 38.6260 BFGS: 206 18:43:11 -1369.491261 38.1902 BFGS: 207 18:43:12 -1370.427042 37.8240 BFGS: 208 18:43:13 -1371.375769 37.4349 BFGS: 209 18:43:16 -1372.337020 37.1010 BFGS: 210 18:43:18 -1373.312258 36.7330 BFGS: 211 18:43:18 -1374.301001 36.3995 BFGS: 212 18:43:20 -1375.298948 36.0286 BFGS: 213 18:43:20 -1376.311703 35.6677 BFGS: 214 18:43:21 -1377.338059 35.2657 BFGS: 215 18:43:22 -1378.377039 34.8479 BFGS: 216 18:43:23 -1379.428311 34.3753 BFGS: 217 18:43:23 -1380.490114 33.8599 BFGS: 218 18:43:25 -1381.561819 33.2626 BFGS: 219 18:43:26 -1382.641263 32.5881 BFGS: 220 18:43:27 -1383.726051 31.7868 BFGS: 221 18:43:28 -1384.815409 30.8622 BFGS: 222 18:43:28 -1385.908826 29.7394 BFGS: 223 18:43:30 -1386.999891 28.4213 BFGS: 224 18:43:31 -1388.089365 26.7769 BFGS: 225 18:43:32 -1389.164919 24.8204 BFGS: 226 18:43:33 -1390.226610 22.2711 BFGS: 227 18:43:34 -1391.251660 19.1870 BFGS: 228 18:43:35 -1392.239996 14.7458 BFGS: 229 18:43:36 -1392.972861 10.6732 BFGS: 230 18:43:37 -1393.587511 11.5662 BFGS: 231 18:43:37 -1394.154304 7.3129 BFGS: 232 18:43:37 -1394.661055 7.2529 BFGS: 233 18:43:38 -1395.032551 5.4117 BFGS: 234 18:43:39 -1395.306104 4.6312 BFGS: 235 18:43:40 -1395.483876 3.6351 BFGS: 236 18:43:40 -1395.589108 3.6517 BFGS: 237 18:43:42 -1395.655190 3.7420 BFGS: 238 18:43:42 -1395.729961 3.6004 BFGS: 239 18:43:43 -1395.813396 3.1828 BFGS: 240 18:43:44 -1395.874196 3.3550 BFGS: 241 18:43:44 -1395.946354 3.1923 BFGS: 242 18:43:45 -1396.014927 3.4109 BFGS: 243 18:43:46 -1396.086133 3.6695 BFGS: 244 18:43:47 -1396.159714 3.8678 BFGS: 245 18:43:47 -1396.235400 4.0594 BFGS: 246 18:43:48 -1396.312944 4.2194 BFGS: 247 18:43:49 -1396.391982 4.3691 BFGS: 248 18:43:50 -1396.472285 4.5042 BFGS: 249 18:43:51 -1396.554065 4.6295 BFGS: 250 18:43:53 -1396.635866 4.7573 BFGS: 251 18:43:54 -1396.718929 4.8632 BFGS: 252 18:43:55 -1396.802960 4.9663 BFGS: 253 18:43:57 -1396.887591 5.0628 BFGS: 254 18:43:57 -1396.972845 5.1557 BFGS: 255 18:43:58 -1397.058168 5.2492 BFGS: 256 18:43:59 -1397.144209 5.3341 BFGS: 257 18:44:00 -1397.231086 5.4182 BFGS: 258 18:44:01 -1397.318529 5.4999 BFGS: 259 18:44:02 -1397.406430 5.5799 BFGS: 260 18:44:02 -1397.494612 5.6568 BFGS: 261 18:44:03 -1397.583174 5.7341 BFGS: 262 18:44:04 -1397.672164 5.8177 BFGS: 263 18:44:05 -1397.761440 5.8968 BFGS: 264 18:44:06 -1397.851032 5.9776 BFGS: 265 18:44:07 -1397.941087 6.0537 BFGS: 266 18:44:08 -1398.032016 6.1268 BFGS: 267 18:44:09 -1398.122858 6.1980 BFGS: 268 18:44:10 -1398.214426 6.2557 BFGS: 269 18:44:11 -1398.309312 6.3501 BFGS: 270 18:44:12 -1398.404003 6.4171 BFGS: 271 18:44:13 -1398.498515 6.4845 BFGS: 272 18:44:14 -1398.593318 6.5572 BFGS: 273 18:44:15 -1398.688894 6.6328 BFGS: 274 18:44:16 -1398.787236 6.7187 BFGS: 275 18:44:17 -1398.885695 6.7932 BFGS: 276 18:44:18 -1398.983192 6.8695 BFGS: 277 18:44:19 -1399.079065 6.9369 BFGS: 278 18:44:21 -1399.173071 7.0232 BFGS: 279 18:44:23 -1399.264774 7.1025 BFGS: 280 18:44:24 -1399.354458 7.1988 BFGS: 281 18:44:25 -1399.443585 7.2837 BFGS: 282 18:44:26 -1399.535799 7.3693 BFGS: 283 18:44:27 -1399.635162 7.4521 BFGS: 284 18:44:28 -1399.727450 7.5216 BFGS: 285 18:44:30 -1399.824492 7.5927 BFGS: 286 18:44:31 -1399.923446 7.6619 BFGS: 287 18:44:32 -1400.022217 7.7401 BFGS: 288 18:44:33 -1400.123346 7.8047 BFGS: 289 18:44:34 -1400.224318 7.8622 BFGS: 290 18:44:35 -1400.326015 7.9215 BFGS: 291 18:44:36 -1400.427885 7.9751 BFGS: 292 18:44:38 -1400.530392 8.0298 BFGS: 293 18:44:38 -1400.635070 8.0756 BFGS: 294 18:44:39 -1400.739045 8.1252 BFGS: 295 18:44:41 -1400.843118 8.1737 BFGS: 296 18:44:42 -1400.947336 8.2093 BFGS: 297 18:44:43 -1401.053421 8.2646 BFGS: 298 18:44:45 -1401.159950 8.3171 BFGS: 299 18:44:46 -1401.265426 8.3688 BFGS: 300 18:44:46 -1401.370246 8.4143 BFGS: 301 18:44:46 -1401.474268 8.4640 BFGS: 302 18:44:47 -1401.577367 8.5134 BFGS: 303 18:44:48 -1401.679369 8.5665 BFGS: 304 18:44:49 -1401.780128 8.6216 BFGS: 305 18:44:49 -1401.880376 8.6784 BFGS: 306 18:44:51 -1401.978922 8.7303 BFGS: 307 18:44:52 -1402.076564 8.7984 BFGS: 308 18:44:53 -1402.173805 8.8652 BFGS: 309 18:44:55 -1402.271795 8.9336 BFGS: 310 18:44:56 -1402.370360 9.0013 BFGS: 311 18:44:57 -1402.472143 9.0699 BFGS: 312 18:44:59 -1402.577808 9.1255 BFGS: 313 18:45:00 -1402.685567 9.1811 BFGS: 314 18:45:02 -1402.798834 9.2353 BFGS: 315 18:45:04 -1402.916200 9.2872 BFGS: 316 18:45:05 -1403.040084 9.3253 BFGS: 317 18:45:07 -1403.165898 9.3700 BFGS: 318 18:45:08 -1403.298171 9.4116 BFGS: 319 18:45:09 -1403.441224 9.4442 BFGS: 320 18:45:12 -1403.591538 9.4488 BFGS: 321 18:45:13 -1403.749071 9.4539 BFGS: 322 18:45:13 -1403.905963 9.4653 BFGS: 323 18:45:14 -1404.062768 9.4624 BFGS: 324 18:45:15 -1404.215844 9.4378 BFGS: 325 18:45:16 -1404.368314 9.4398 BFGS: 326 18:45:18 -1404.517547 9.4213 BFGS: 327 18:45:19 -1404.664917 9.4118 BFGS: 328 18:45:19 -1404.810737 9.3964 BFGS: 329 18:45:20 -1404.956908 9.3923 BFGS: 330 18:45:21 -1405.100880 9.3852 BFGS: 331 18:45:22 -1405.243481 9.3812 BFGS: 332 18:45:23 -1405.385556 9.3773 BFGS: 333 18:45:23 -1405.525122 9.3792 BFGS: 334 18:45:24 -1405.661508 9.3816 BFGS: 335 18:45:25 -1405.798210 9.5338 BFGS: 336 18:45:26 -1405.931464 9.6796 BFGS: 337 18:45:27 -1406.062135 9.8149 BFGS: 338 18:45:28 -1406.190830 9.9394 BFGS: 339 18:45:29 -1406.318275 10.0547 BFGS: 340 18:45:30 -1406.445078 10.1613 BFGS: 341 18:45:30 -1406.571779 10.2610 BFGS: 342 18:45:31 -1406.698808 10.3546 BFGS: 343 18:45:32 -1406.826572 10.4499 BFGS: 344 18:45:32 -1406.958316 10.5379 BFGS: 345 18:45:33 -1407.090316 10.6233 BFGS: 346 18:45:33 -1407.223013 10.7056 BFGS: 347 18:45:34 -1407.356626 10.7856 BFGS: 348 18:45:36 -1407.491468 10.8636 BFGS: 349 18:45:36 -1407.630519 10.9336 BFGS: 350 18:45:37 -1407.769969 11.0132 BFGS: 351 18:45:37 -1407.910243 11.0907 BFGS: 352 18:45:38 -1408.051608 11.1670 BFGS: 353 18:45:39 -1408.195015 11.2457 BFGS: 354 18:45:39 -1408.339460 11.3222 BFGS: 355 18:45:40 -1408.485062 11.3973 BFGS: 356 18:45:42 -1408.631961 11.4710 BFGS: 357 18:45:43 -1408.783447 11.5348 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BFGS: 735 18:51:49 -1545.803965 23.3279 BFGS: 736 18:51:51 -1546.356892 23.7537 BFGS: 737 18:51:52 -1546.909807 24.1811 BFGS: 738 18:51:53 -1547.462764 24.6094 BFGS: 739 18:51:54 -1548.015814 25.0385 BFGS: 740 18:51:55 -1548.569006 25.4681 BFGS: 741 18:51:56 -1549.122389 25.8981 BFGS: 742 18:51:57 -1549.676010 26.3284 BFGS: 743 18:51:58 -1550.229918 26.7589 BFGS: 744 18:51:59 -1550.784201 27.1895 BFGS: 745 18:52:00 -1551.338962 27.6277 BFGS: 746 18:52:01 -1551.893936 28.0538 BFGS: 747 18:52:02 -1552.450043 28.4844 BFGS: 748 18:52:03 -1553.008571 28.9260 BFGS: 749 18:52:04 -1553.567050 29.3500 BFGS: 750 18:52:05 -1554.126116 29.7827 BFGS: 751 18:52:06 -1554.685914 30.2107 BFGS: 752 18:52:06 -1555.246450 30.6402 BFGS: 753 18:52:07 -1555.807859 31.0684 BFGS: 754 18:52:08 -1556.370219 31.4964 BFGS: 755 18:52:09 -1556.933648 31.9236 BFGS: 756 18:52:10 -1557.498449 32.3470 BFGS: 757 18:52:10 -1558.064985 32.7769 BFGS: 758 18:52:11 -1558.633233 33.2061 BFGS: 759 18:52:12 -1559.202881 33.6288 BFGS: 760 18:52:13 -1559.774289 34.0508 BFGS: 761 18:52:14 -1560.348302 34.4801 BFGS: 762 18:52:15 -1560.924600 34.9043 BFGS: 763 18:52:16 -1561.503611 35.3202 BFGS: 764 18:52:17 -1562.085616 35.7426 BFGS: 765 18:52:18 -1562.669931 36.1488 BFGS: 766 18:52:18 -1563.257843 36.5607 BFGS: 767 18:52:19 -1563.848788 36.9678 BFGS: 768 18:52:19 -1564.443377 37.3713 BFGS: 769 18:52:20 -1565.042338 37.7726 BFGS: 770 18:52:21 -1565.645778 38.1705 BFGS: 771 18:52:21 -1566.254815 38.5761 BFGS: 772 18:52:22 -1566.869548 38.9598 BFGS: 773 18:52:23 -1567.490370 39.3502 BFGS: 774 18:52:23 -1568.118300 39.7307 BFGS: 775 18:52:24 -1568.754160 40.1134 BFGS: 776 18:52:24 -1569.399105 40.4910 BFGS: 777 18:52:25 -1570.055343 40.8719 BFGS: 778 18:52:26 -1570.722657 41.2603 BFGS: 779 18:52:27 -1571.402324 41.6462 BFGS: 780 18:52:29 -1572.094246 42.0456 BFGS: 781 18:52:30 -1572.801369 42.4929 BFGS: 782 18:52:30 -1573.509815 42.9328 BFGS: 783 18:52:32 -1574.238407 43.5329 BFGS: 784 18:52:33 -1575.002333 44.1511 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BFGS: 810 18:53:01 -1593.141707 57.5171 BFGS: 811 18:53:02 -1593.792069 57.9602 BFGS: 812 18:53:03 -1594.440548 58.3921 BFGS: 813 18:53:04 -1595.087119 58.8265 BFGS: 814 18:53:05 -1595.732282 59.2499 BFGS: 815 18:53:05 -1596.376090 59.6736 BFGS: 816 18:53:05 -1597.018701 60.0895 BFGS: 817 18:53:07 -1597.660322 60.5043 BFGS: 818 18:53:08 -1598.300042 60.9064 BFGS: 819 18:53:08 -1598.939382 61.3140 BFGS: 820 18:53:09 -1599.578174 61.7160 BFGS: 821 18:53:09 -1600.216444 62.1139 BFGS: 822 18:53:10 -1600.854282 62.5098 BFGS: 823 18:53:12 -1601.490875 62.9027 BFGS: 824 18:53:13 -1602.127669 63.2873 BFGS: 825 18:53:13 -1602.764689 63.6757 BFGS: 826 18:53:14 -1603.401790 64.0581 BFGS: 827 18:53:14 -1604.038790 64.4340 BFGS: 828 18:53:14 -1604.675940 64.8070 BFGS: 829 18:53:14 -1605.313220 65.1798 BFGS: 830 18:53:15 -1605.950817 65.5459 BFGS: 831 18:53:16 -1606.588713 65.9127 BFGS: 832 18:53:17 -1607.227078 66.2721 BFGS: 833 18:53:18 -1607.866001 66.6279 BFGS: 834 18:53:19 -1608.505980 66.9894 BFGS: 835 18:53:20 -1609.146310 67.3471 BFGS: 836 18:53:21 -1609.786909 67.6954 BFGS: 837 18:53:22 -1610.427756 68.0420 BFGS: 838 18:53:24 -1611.069200 68.3831 BFGS: 839 18:53:25 -1611.711318 68.7410 BFGS: 840 18:53:25 -1612.353376 69.0591 BFGS: 841 18:53:25 -1612.997700 69.4781 BFGS: 842 18:53:25 -1613.642129 69.9095 BFGS: 843 18:53:26 -1614.286596 70.3419 BFGS: 844 18:53:28 -1614.931495 70.7740 BFGS: 845 18:53:29 -1615.576639 71.2086 BFGS: 846 18:53:29 -1616.222547 71.6475 BFGS: 847 18:53:30 -1616.869243 72.0824 BFGS: 848 18:53:30 -1617.515831 72.5175 BFGS: 849 18:53:31 -1618.162520 72.9553 BFGS: 850 18:53:31 -1618.809592 73.4077 BFGS: 851 18:53:32 -1619.457708 73.8465 BFGS: 852 18:53:32 -1620.106201 74.2903 BFGS: 853 18:53:33 -1620.755147 74.7312 BFGS: 854 18:53:34 -1621.404615 75.1792 BFGS: 855 18:53:35 -1622.054655 75.6217 BFGS: 856 18:53:36 -1622.705736 76.0726 BFGS: 857 18:53:37 -1623.357241 76.5087 BFGS: 858 18:53:38 -1624.009817 76.9717 BFGS: 859 18:53:39 -1624.663643 77.4235 BFGS: 860 18:53:39 -1625.318169 77.8748 BFGS: 861 18:53:40 -1625.974242 78.3386 BFGS: 862 18:53:40 -1626.623867 78.7176 BFGS: 863 18:53:41 -1627.279888 79.1557 BFGS: 864 18:53:42 -1627.940708 79.6262 BFGS: 865 18:53:42 -1628.601601 80.0832 BFGS: 866 18:53:44 -1629.264620 80.5457 BFGS: 867 18:53:44 -1629.929064 81.0064 BFGS: 868 18:53:45 -1630.595609 81.4642 BFGS: 869 18:53:46 -1631.264195 81.9253 BFGS: 870 18:53:47 -1631.935275 82.3785 BFGS: 871 18:53:47 -1632.609003 82.8377 BFGS: 872 18:53:48 -1633.285999 83.2899 BFGS: 873 18:53:48 -1633.966415 83.7463 BFGS: 874 18:53:49 -1634.650464 84.1851 BFGS: 875 18:53:50 -1635.338693 84.6382 BFGS: 876 18:53:51 -1636.031385 85.0647 BFGS: 877 18:53:54 -1636.729176 85.5124 BFGS: 878 18:53:56 -1637.432403 85.9236 BFGS: 879 18:53:57 -1638.142014 86.3613 BFGS: 880 18:53:57 -1638.857353 86.7498 BFGS: 881 18:53:58 -1639.581467 87.2045 BFGS: 882 18:54:00 -1640.310665 87.5235 BFGS: 883 18:54:00 -1641.056220 88.2003 BFGS: 884 18:54:01 -1641.801357 88.9552 BFGS: 885 18:54:02 -1642.501553 90.9095 BFGS: 886 18:54:02 -1643.349463 90.4731 BFGS: 887 18:54:03 -1644.177324 90.2159 BFGS: 888 18:54:04 -1645.001234 90.1647 BFGS: 889 18:54:04 -1645.826082 90.1244 BFGS: 890 18:54:06 -1646.658111 90.0876 BFGS: 891 18:54:07 -1647.502647 90.1442 BFGS: 892 18:54:08 -1648.366470 90.2137 BFGS: 893 18:54:08 -1649.249612 90.4179 BFGS: 894 18:54:10 -1650.154866 90.5814 BFGS: 895 18:54:11 -1651.075661 90.8975 BFGS: 896 18:54:12 -1652.016892 91.0492 BFGS: 897 18:54:13 -1652.958325 91.5791 BFGS: 898 18:54:16 -1653.871480 92.4981 BFGS: 899 18:54:17 -1654.850633 92.7429 BFGS: 900 18:54:17 -1655.832179 92.9312 BFGS: 901 18:54:19 -1656.820788 93.2115 BFGS: 902 18:54:20 -1657.814783 93.3925 BFGS: 903 18:54:22 -1658.811759 93.6311 BFGS: 904 18:54:24 -1659.811235 93.8138 BFGS: 905 18:54:24 -1660.811575 94.0234 BFGS: 906 18:54:25 -1661.812195 94.2020 BFGS: 907 18:54:26 -1662.811964 94.3924 BFGS: 908 18:54:26 -1663.810278 94.5653 BFGS: 909 18:54:27 -1664.806402 94.7426 BFGS: 910 18:54:27 -1665.799884 94.9091 BFGS: 911 18:54:27 -1666.790325 95.0761 BFGS: 912 18:54:28 -1667.777592 95.2356 BFGS: 913 18:54:28 -1668.759766 95.4046 BFGS: 914 18:54:29 -1669.736437 95.5625 BFGS: 915 18:54:30 -1670.711156 95.7016 BFGS: 916 18:54:31 -1671.680152 95.8728 BFGS: 917 18:54:32 -1672.644881 96.0156 BFGS: 918 18:54:33 -1673.610345 96.1154 BFGS: 919 18:54:34 -1674.572971 96.2498 BFGS: 920 18:54:34 -1675.529610 96.4042 BFGS: 921 18:54:35 -1676.483705 96.5084 BFGS: 922 18:54:36 -1677.434126 96.6404 BFGS: 923 18:54:36 -1678.382586 96.7360 BFGS: 924 18:54:38 -1679.256349 96.8225 BFGS: 925 18:54:39 -1680.090234 96.9058 BFGS: 926 18:54:39 -1681.032337 97.1434 BFGS: 927 18:54:40 -1681.972155 97.2408 BFGS: 928 18:54:41 -1682.908382 97.3429 BFGS: 929 18:54:43 -1683.842340 97.4302 BFGS: 930 18:54:43 -1684.774109 97.5092 BFGS: 931 18:54:44 -1685.703969 97.5762 BFGS: 932 18:54:47 -1686.632584 97.6403 BFGS: 933 18:54:48 -1687.561158 97.6990 BFGS: 934 18:54:50 -1688.489210 97.7526 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9663 21:13:15 -2926.398025 11.6199 BFGS: 9664 21:13:15 -2926.398025 11.6199 BFGS: 9665 21:13:15 -2926.398025 11.6199 BFGS: 9666 21:13:16 -2926.398025 11.6199 BFGS: 9667 21:13:16 -2926.398025 11.6199 BFGS: 9668 21:13:17 -2926.398025 11.6199 BFGS: 9669 21:13:17 -2926.398025 11.6199 BFGS: 9670 21:13:17 -2926.398025 11.6199 BFGS: 9671 21:13:18 -2926.398025 11.6199 BFGS: 9672 21:13:18 -2926.398025 11.6199 BFGS: 9673 21:13:19 -2926.398025 11.6199 BFGS: 9674 21:13:20 -2926.398025 11.6199 BFGS: 9675 21:13:20 -2926.398025 11.6199 BFGS: 9676 21:13:21 -2926.398025 11.6199 BFGS: 9677 21:13:21 -2926.398025 11.6199 BFGS: 9678 21:13:22 -2926.398025 11.6199 BFGS: 9679 21:13:22 -2926.398025 11.6199 BFGS: 9680 21:13:23 -2926.398025 11.6199 BFGS: 9681 21:13:23 -2926.398025 11.6199 BFGS: 9682 21:13:23 -2926.398025 11.6199 BFGS: 9683 21:13:24 -2926.398025 11.6199 BFGS: 9684 21:13:24 -2926.398025 11.6199 BFGS: 9685 21:13:25 -2926.398025 11.6199 BFGS: 9686 21:13:25 -2926.398025 11.6199 BFGS: 9687 21:13:25 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11.6199 BFGS: 9712 21:13:39 -2926.398025 11.6199 BFGS: 9713 21:13:39 -2926.398025 11.6199 BFGS: 9714 21:13:40 -2926.398025 11.6199 BFGS: 9715 21:13:40 -2926.398025 11.6199 BFGS: 9716 21:13:41 -2926.398025 11.6199 BFGS: 9717 21:13:41 -2926.398025 11.6199 BFGS: 9718 21:13:41 -2926.398025 11.6199 BFGS: 9719 21:13:41 -2926.398025 11.6199 BFGS: 9720 21:13:41 -2926.398025 11.6199 BFGS: 9721 21:13:42 -2926.398025 11.6199 BFGS: 9722 21:13:42 -2926.398025 11.6199 BFGS: 9723 21:13:43 -2926.398025 11.6199 BFGS: 9724 21:13:43 -2926.398025 11.6199 BFGS: 9725 21:13:43 -2926.398025 11.6199 BFGS: 9726 21:13:44 -2926.398025 11.6199 BFGS: 9727 21:13:44 -2926.398025 11.6199 BFGS: 9728 21:13:44 -2926.398025 11.6199 BFGS: 9729 21:13:45 -2926.398025 11.6199 BFGS: 9730 21:13:45 -2926.398025 11.6199 BFGS: 9731 21:13:46 -2926.398025 11.6199 BFGS: 9732 21:13:46 -2926.398025 11.6199 BFGS: 9733 21:13:47 -2926.398025 11.6199 BFGS: 9734 21:13:47 -2926.398025 11.6199 BFGS: 9735 21:13:48 -2926.398025 11.6199 BFGS: 9736 21:13:48 -2926.398025 11.6199 BFGS: 9737 21:13:48 -2926.398025 11.6199 BFGS: 9738 21:13:49 -2926.398025 11.6199 BFGS: 9739 21:13:49 -2926.398025 11.6199 BFGS: 9740 21:13:50 -2926.398025 11.6199 BFGS: 9741 21:13:51 -2926.398025 11.6199 BFGS: 9742 21:13:51 -2926.398025 11.6199 BFGS: 9743 21:13:51 -2926.398025 11.6199 BFGS: 9744 21:13:51 -2926.398025 11.6199 BFGS: 9745 21:13:52 -2926.398025 11.6199 BFGS: 9746 21:13:52 -2926.398025 11.6199 BFGS: 9747 21:13:53 -2926.398025 11.6199 BFGS: 9748 21:13:53 -2926.398025 11.6199 BFGS: 9749 21:13:53 -2926.398025 11.6199 BFGS: 9750 21:13:54 -2926.398025 11.6199 BFGS: 9751 21:13:54 -2926.398025 11.6199 BFGS: 9752 21:13:55 -2926.398025 11.6199 BFGS: 9753 21:13:56 -2926.398025 11.6199 BFGS: 9754 21:13:56 -2926.398025 11.6199 BFGS: 9755 21:13:57 -2926.398025 11.6199 BFGS: 9756 21:13:57 -2926.398025 11.6199 BFGS: 9757 21:13:58 -2926.398025 11.6199 BFGS: 9758 21:13:58 -2926.398025 11.6199 BFGS: 9759 21:13:58 -2926.398025 11.6199 BFGS: 9760 21:13:59 -2926.398025 11.6199 BFGS: 9761 21:13:59 -2926.398025 11.6199 BFGS: 9762 21:14:00 -2926.398025 11.6199 BFGS: 9763 21:14:01 -2926.398025 11.6199 BFGS: 9764 21:14:01 -2926.398025 11.6199 BFGS: 9765 21:14:02 -2926.398025 11.6199 BFGS: 9766 21:14:02 -2926.398025 11.6199 BFGS: 9767 21:14:03 -2926.398025 11.6199 BFGS: 9768 21:14:03 -2926.398025 11.6199 BFGS: 9769 21:14:03 -2926.398025 11.6199 BFGS: 9770 21:14:04 -2926.398025 11.6199 BFGS: 9771 21:14:04 -2926.398025 11.6199 BFGS: 9772 21:14:04 -2926.398025 11.6199 BFGS: 9773 21:14:05 -2926.398025 11.6199 BFGS: 9774 21:14:06 -2926.398025 11.6199 BFGS: 9775 21:14:07 -2926.398025 11.6199 BFGS: 9776 21:14:08 -2926.398025 11.6199 BFGS: 9777 21:14:08 -2926.398025 11.6199 BFGS: 9778 21:14:09 -2926.398025 11.6199 BFGS: 9779 21:14:10 -2926.398025 11.6199 BFGS: 9780 21:14:10 -2926.398025 11.6199 BFGS: 9781 21:14:11 -2926.398025 11.6199 BFGS: 9782 21:14:12 -2926.398025 11.6199 BFGS: 9783 21:14:12 -2926.398025 11.6199 BFGS: 9784 21:14:13 -2926.398025 11.6199 BFGS: 9785 21:14:13 -2926.398025 11.6199 BFGS: 9786 21:14:14 -2926.398025 11.6199 BFGS: 9787 21:14:15 -2926.398025 11.6199 BFGS: 9788 21:14:15 -2926.398025 11.6199 BFGS: 9789 21:14:16 -2926.398025 11.6199 BFGS: 9790 21:14:16 -2926.398025 11.6199 BFGS: 9791 21:14:17 -2926.398025 11.6199 BFGS: 9792 21:14:17 -2926.398025 11.6199 BFGS: 9793 21:14:18 -2926.398025 11.6199 BFGS: 9794 21:14:18 -2926.398025 11.6199 BFGS: 9795 21:14:19 -2926.398025 11.6199 BFGS: 9796 21:14:19 -2926.398025 11.6199 BFGS: 9797 21:14:19 -2926.398025 11.6199 BFGS: 9798 21:14:20 -2926.398025 11.6199 BFGS: 9799 21:14:20 -2926.398025 11.6199 BFGS: 9800 21:14:21 -2926.398025 11.6199 BFGS: 9801 21:14:22 -2926.398025 11.6199 BFGS: 9802 21:14:23 -2926.398025 11.6199 BFGS: 9803 21:14:24 -2926.398025 11.6199 BFGS: 9804 21:14:24 -2926.398025 11.6199 BFGS: 9805 21:14:25 -2926.398025 11.6199 BFGS: 9806 21:14:25 -2926.398025 11.6199 BFGS: 9807 21:14:26 -2926.398025 11.6199 BFGS: 9808 21:14:26 -2926.398025 11.6199 BFGS: 9809 21:14:27 -2926.398025 11.6199 BFGS: 9810 21:14:27 -2926.398025 11.6199 BFGS: 9811 21:14:28 -2926.398025 11.6199 BFGS: 9812 21:14:29 -2926.398025 11.6199 BFGS: 9813 21:14:30 -2926.398025 11.6199 BFGS: 9814 21:14:31 -2926.398025 11.6199 BFGS: 9815 21:14:32 -2926.398025 11.6199 BFGS: 9816 21:14:33 -2926.398025 11.6199 BFGS: 9817 21:14:33 -2926.398025 11.6199 BFGS: 9818 21:14:33 -2926.398025 11.6199 BFGS: 9819 21:14:34 -2926.398025 11.6199 BFGS: 9820 21:14:34 -2926.398025 11.6199 BFGS: 9821 21:14:35 -2926.398025 11.6199 BFGS: 9822 21:14:36 -2926.398025 11.6199 BFGS: 9823 21:14:36 -2926.398025 11.6199 BFGS: 9824 21:14:37 -2926.398025 11.6199 BFGS: 9825 21:14:37 -2926.398025 11.6199 BFGS: 9826 21:14:37 -2926.398025 11.6199 BFGS: 9827 21:14:38 -2926.398025 11.6199 BFGS: 9828 21:14:38 -2926.398025 11.6199 BFGS: 9829 21:14:39 -2926.398025 11.6199 BFGS: 9830 21:14:39 -2926.398025 11.6199 BFGS: 9831 21:14:40 -2926.398025 11.6199 BFGS: 9832 21:14:40 -2926.398025 11.6199 BFGS: 9833 21:14:41 -2926.398025 11.6199 BFGS: 9834 21:14:42 -2926.398025 11.6199 BFGS: 9835 21:14:43 -2926.398025 11.6199 BFGS: 9836 21:14:43 -2926.398025 11.6199 BFGS: 9837 21:14:44 -2926.398025 11.6199 BFGS: 9838 21:14:44 -2926.398025 11.6199 BFGS: 9839 21:14:45 -2926.398025 11.6199 BFGS: 9840 21:14:46 -2926.398025 11.6199 BFGS: 9841 21:14:46 -2926.398025 11.6199 BFGS: 9842 21:14:47 -2926.398025 11.6199 BFGS: 9843 21:14:47 -2926.398025 11.6199 BFGS: 9844 21:14:48 -2926.398025 11.6199 BFGS: 9845 21:14:48 -2926.398025 11.6199 BFGS: 9846 21:14:49 -2926.398025 11.6199 BFGS: 9847 21:14:50 -2926.398025 11.6199 BFGS: 9848 21:14:50 -2926.398025 11.6199 BFGS: 9849 21:14:51 -2926.398025 11.6199 BFGS: 9850 21:14:51 -2926.398025 11.6199 BFGS: 9851 21:14:52 -2926.398025 11.6199 BFGS: 9852 21:14:53 -2926.398025 11.6199 BFGS: 9853 21:14:53 -2926.398025 11.6199 BFGS: 9854 21:14:54 -2926.398025 11.6199 BFGS: 9855 21:14:54 -2926.398025 11.6199 BFGS: 9856 21:14:55 -2926.398025 11.6199 BFGS: 9857 21:14:55 -2926.398025 11.6199 BFGS: 9858 21:14:56 -2926.398025 11.6199 BFGS: 9859 21:14:56 -2926.398025 11.6199 BFGS: 9860 21:14:56 -2926.398025 11.6199 BFGS: 9861 21:14:57 -2926.398025 11.6199 BFGS: 9862 21:14:58 -2926.398025 11.6199 BFGS: 9863 21:14:58 -2926.398025 11.6199 BFGS: 9864 21:14:59 -2926.398025 11.6199 BFGS: 9865 21:14:59 -2926.398025 11.6199 BFGS: 9866 21:15:00 -2926.398025 11.6199 BFGS: 9867 21:15:00 -2926.398025 11.6199 BFGS: 9868 21:15:00 -2926.398025 11.6199 BFGS: 9869 21:15:01 -2926.398025 11.6199 BFGS: 9870 21:15:01 -2926.398025 11.6199 BFGS: 9871 21:15:02 -2926.398025 11.6199 BFGS: 9872 21:15:03 -2926.398025 11.6199 BFGS: 9873 21:15:03 -2926.398025 11.6199 BFGS: 9874 21:15:04 -2926.398025 11.6199 BFGS: 9875 21:15:05 -2926.398025 11.6199 BFGS: 9876 21:15:05 -2926.398025 11.6199 BFGS: 9877 21:15:05 -2926.398025 11.6199 BFGS: 9878 21:15:06 -2926.398025 11.6199 BFGS: 9879 21:15:06 -2926.398025 11.6199 BFGS: 9880 21:15:07 -2926.398025 11.6199 BFGS: 9881 21:15:07 -2926.398025 11.6199 BFGS: 9882 21:15:08 -2926.398025 11.6199 BFGS: 9883 21:15:08 -2926.398025 11.6199 BFGS: 9884 21:15:09 -2926.398025 11.6199 BFGS: 9885 21:15:10 -2926.398025 11.6199 BFGS: 9886 21:15:10 -2926.398025 11.6199 BFGS: 9887 21:15:10 -2926.398025 11.6199 BFGS: 9888 21:15:11 -2926.398025 11.6199 BFGS: 9889 21:15:11 -2926.398025 11.6199 BFGS: 9890 21:15:12 -2926.398025 11.6199 BFGS: 9891 21:15:12 -2926.398025 11.6199 BFGS: 9892 21:15:12 -2926.398025 11.6199 BFGS: 9893 21:15:13 -2926.398025 11.6199 BFGS: 9894 21:15:14 -2926.398025 11.6199 BFGS: 9895 21:15:15 -2926.398025 11.6199 BFGS: 9896 21:15:15 -2926.398025 11.6199 BFGS: 9897 21:15:16 -2926.398025 11.6199 BFGS: 9898 21:15:17 -2926.398025 11.6199 BFGS: 9899 21:15:17 -2926.398025 11.6199 BFGS: 9900 21:15:18 -2926.398025 11.6199 BFGS: 9901 21:15:18 -2926.398025 11.6199 BFGS: 9902 21:15:19 -2926.398025 11.6199 BFGS: 9903 21:15:20 -2926.398025 11.6199 BFGS: 9904 21:15:20 -2926.398025 11.6199 BFGS: 9905 21:15:21 -2926.398025 11.6199 BFGS: 9906 21:15:21 -2926.398025 11.6199 BFGS: 9907 21:15:22 -2926.398025 11.6199 BFGS: 9908 21:15:22 -2926.398025 11.6199 BFGS: 9909 21:15:22 -2926.398025 11.6199 BFGS: 9910 21:15:23 -2926.398025 11.6199 BFGS: 9911 21:15:24 -2926.398025 11.6199 BFGS: 9912 21:15:24 -2926.398025 11.6199 BFGS: 9913 21:15:25 -2926.398025 11.6199 BFGS: 9914 21:15:25 -2926.398025 11.6199 BFGS: 9915 21:15:26 -2926.398025 11.6199 BFGS: 9916 21:15:26 -2926.398025 11.6199 BFGS: 9917 21:15:27 -2926.398025 11.6199 BFGS: 9918 21:15:28 -2926.398025 11.6199 BFGS: 9919 21:15:28 -2926.398025 11.6199 BFGS: 9920 21:15:29 -2926.398025 11.6199 BFGS: 9921 21:15:29 -2926.398025 11.6199 BFGS: 9922 21:15:29 -2926.398025 11.6199 BFGS: 9923 21:15:30 -2926.398025 11.6199 BFGS: 9924 21:15:30 -2926.398025 11.6199 BFGS: 9925 21:15:31 -2926.398025 11.6199 BFGS: 9926 21:15:31 -2926.398025 11.6199 BFGS: 9927 21:15:32 -2926.398025 11.6199 BFGS: 9928 21:15:33 -2926.398025 11.6199 BFGS: 9929 21:15:33 -2926.398025 11.6199 BFGS: 9930 21:15:34 -2926.398025 11.6199 BFGS: 9931 21:15:34 -2926.398025 11.6199 BFGS: 9932 21:15:34 -2926.398025 11.6199 BFGS: 9933 21:15:35 -2926.398025 11.6199 BFGS: 9934 21:15:35 -2926.398025 11.6199 BFGS: 9935 21:15:36 -2926.398025 11.6199 BFGS: 9936 21:15:36 -2926.398025 11.6199 BFGS: 9937 21:15:37 -2926.398025 11.6199 BFGS: 9938 21:15:38 -2926.398025 11.6199 BFGS: 9939 21:15:38 -2926.398025 11.6199 BFGS: 9940 21:15:40 -2926.398025 11.6199 BFGS: 9941 21:15:40 -2926.398025 11.6199 BFGS: 9942 21:15:41 -2926.398025 11.6199 BFGS: 9943 21:15:41 -2926.398025 11.6199 BFGS: 9944 21:15:42 -2926.398025 11.6199 BFGS: 9945 21:15:42 -2926.398025 11.6199 BFGS: 9946 21:15:43 -2926.398025 11.6199 BFGS: 9947 21:15:43 -2926.398025 11.6199 BFGS: 9948 21:15:44 -2926.398025 11.6199 BFGS: 9949 21:15:45 -2926.398025 11.6199 BFGS: 9950 21:15:45 -2926.398025 11.6199 BFGS: 9951 21:15:46 -2926.398025 11.6199 BFGS: 9952 21:15:47 -2926.398025 11.6199 BFGS: 9953 21:15:47 -2926.398025 11.6199 BFGS: 9954 21:15:48 -2926.398025 11.6199 BFGS: 9955 21:15:49 -2926.398025 11.6199 BFGS: 9956 21:15:49 -2926.398025 11.6199 BFGS: 9957 21:15:50 -2926.398025 11.6199 BFGS: 9958 21:15:51 -2926.398025 11.6199 BFGS: 9959 21:15:52 -2926.398025 11.6199 BFGS: 9960 21:15:52 -2926.398025 11.6199 BFGS: 9961 21:15:53 -2926.398025 11.6199 BFGS: 9962 21:15:54 -2926.398025 11.6199 BFGS: 9963 21:15:54 -2926.398025 11.6199 BFGS: 9964 21:15:55 -2926.398025 11.6199 BFGS: 9965 21:15:55 -2926.398025 11.6199 BFGS: 9966 21:15:55 -2926.398025 11.6199 BFGS: 9967 21:15:56 -2926.398025 11.6199 BFGS: 9968 21:15:56 -2926.398025 11.6199 BFGS: 9969 21:15:57 -2926.398025 11.6199 BFGS: 9970 21:15:58 -2926.398025 11.6199 BFGS: 9971 21:15:58 -2926.398025 11.6199 BFGS: 9972 21:15:59 -2926.398025 11.6199 BFGS: 9973 21:16:00 -2926.398025 11.6199 BFGS: 9974 21:16:00 -2926.398025 11.6199 BFGS: 9975 21:16:01 -2926.398025 11.6199 BFGS: 9976 21:16:01 -2926.398025 11.6199 BFGS: 9977 21:16:02 -2926.398025 11.6199 BFGS: 9978 21:16:03 -2926.398025 11.6199 BFGS: 9979 21:16:04 -2926.398025 11.6199 BFGS: 9980 21:16:04 -2926.398025 11.6199 BFGS: 9981 21:16:05 -2926.398025 11.6199 BFGS: 9982 21:16:05 -2926.398025 11.6199 BFGS: 9983 21:16:06 -2926.398025 11.6199 BFGS: 9984 21:16:07 -2926.398025 11.6199 BFGS: 9985 21:16:07 -2926.398025 11.6199 BFGS: 9986 21:16:08 -2926.398025 11.6199 BFGS: 9987 21:16:08 -2926.398025 11.6199 BFGS: 9988 21:16:09 -2926.398025 11.6199 BFGS: 9989 21:16:09 -2926.398025 11.6199 BFGS: 9990 21:16:10 -2926.398025 11.6199 BFGS: 9991 21:16:10 -2926.398025 11.6199 BFGS: 9992 21:16:10 -2926.398025 11.6199 BFGS: 9993 21:16:11 -2926.398025 11.6199 BFGS: 9994 21:16:11 -2926.398025 11.6199 BFGS: 9995 21:16:12 -2926.398025 11.6199 BFGS: 9996 21:16:12 -2926.398025 11.6199 BFGS: 9997 21:16:13 -2926.398025 11.6199 BFGS: 9998 21:16:13 -2926.398025 11.6199 BFGS: 9999 21:16:14 -2926.398025 11.6199 BFGS: 10000 21:16:14 -2926.398025 11.6199 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 17.95709472366087 eV/Angstrom Maximum stress component: 0.6382185522934966 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 = [[7.98752477e-02 7.31038660e-01 2.50000000e-01] [9.20124752e-01 2.68961340e-01 7.50000000e-01] [9.20124752e-01 2.31038660e-01 2.50000000e-01] [7.98752477e-02 7.68961340e-01 7.50000000e-01] [4.08547199e-02 8.60863544e-01 2.50000000e-01] [9.59145280e-01 1.39136456e-01 7.50000000e-01] [9.59145280e-01 3.60863544e-01 2.50000000e-01] [4.08547199e-02 6.39136456e-01 7.50000000e-01] [2.97517168e-01 6.19616281e-01 2.50000000e-01] [7.02482832e-01 3.80383719e-01 7.50000000e-01] [7.02482832e-01 1.19616281e-01 2.50000000e-01] [2.97517168e-01 8.80383719e-01 7.50000000e-01] [6.91413339e-01 6.88211230e-01 2.50000000e-01] [3.08586661e-01 3.11788770e-01 7.50000000e-01] [3.08586661e-01 1.88211230e-01 2.50000000e-01] [6.91413339e-01 8.11788770e-01 7.50000000e-01] [7.95453285e-01 2.71180067e-01 3.85679266e-01] [2.04546715e-01 7.28819933e-01 8.85679266e-01] [2.04546715e-01 7.71180067e-01 1.14320734e-01] [7.95453285e-01 2.28819933e-01 6.14320734e-01] [2.04546715e-01 7.28819933e-01 6.14320734e-01] [7.95453285e-01 2.71180067e-01 1.14320734e-01] [7.95453285e-01 2.28819933e-01 8.85679266e-01] [2.04546715e-01 7.71180067e-01 3.85679266e-01] [9.13737917e-01 3.51714943e-01 4.90473568e-01] [8.62620826e-02 6.48285057e-01 9.90473568e-01] [8.62620826e-02 8.51714943e-01 9.52643204e-03] [9.13737917e-01 1.48285057e-01 5.09526432e-01] [8.62620826e-02 6.48285057e-01 5.09526432e-01] [9.13737917e-01 3.51714943e-01 9.52643204e-03] [9.13737917e-01 1.48285057e-01 9.90473568e-01] [8.62620826e-02 8.51714943e-01 4.90473568e-01] [6.71524559e-02 2.28793252e-01 6.07809847e-01] [9.32847544e-01 7.71206748e-01 1.07809847e-01] [9.32847544e-01 7.28793252e-01 8.92190153e-01] [6.71524559e-02 2.71206748e-01 3.92190153e-01] [9.32847544e-01 7.71206748e-01 3.92190153e-01] [6.71524559e-02 2.28793252e-01 8.92190153e-01] [6.71524559e-02 2.71206748e-01 1.07809847e-01] [9.32847544e-01 7.28793252e-01 6.07809847e-01] [3.50013582e-01 8.03058732e-01 2.50000000e-01] [6.49986418e-01 1.96941268e-01 7.50000000e-01] [6.49986418e-01 3.03058732e-01 2.50000000e-01] [3.50013582e-01 6.96941268e-01 7.50000000e-01] [9.76598238e-02 6.05777586e-01 2.50000000e-01] [9.02340176e-01 3.94222414e-01 7.50000000e-01] [9.02340176e-01 1.05777586e-01 2.50000000e-01] [9.76598238e-02 8.94222414e-01 7.50000000e-01] [8.05482569e-01 7.32834880e-01 2.50000000e-01] [1.94517431e-01 2.67165120e-01 7.50000000e-01] [1.94517431e-01 2.32834880e-01 2.50000000e-01] [8.05482569e-01 7.67165120e-01 7.50000000e-01] [2.33477703e-01 6.70170929e-01 2.50000000e-01] [7.66522297e-01 3.29829071e-01 7.50000000e-01] [7.66522297e-01 1.70170929e-01 2.50000000e-01] [2.33477703e-01 8.29829071e-01 7.50000000e-01] [9.36290884e-01 6.67005954e-01 2.50000000e-01] [6.37091161e-02 3.32994046e-01 7.50000000e-01] [6.37091161e-02 1.67005954e-01 2.50000000e-01] [9.36290884e-01 8.32994046e-01 7.50000000e-01] [7.26059341e-02 8.08407587e-01 2.50000000e-01] [9.27394066e-01 1.91592413e-01 7.50000000e-01] [9.27394066e-01 3.08407587e-01 2.50000000e-01] [7.26059341e-02 6.91592413e-01 7.50000000e-01] [7.98783110e-01 8.08633473e-01 2.50000000e-01] [2.01216890e-01 1.91366527e-01 7.50000000e-01] [2.01216890e-01 3.08633473e-01 2.50000000e-01] [7.98783110e-01 6.91366527e-01 7.50000000e-01] [2.31852200e-01 8.68504747e-01 2.50000000e-01] [7.68147800e-01 1.31495253e-01 7.50000000e-01] [7.68147800e-01 3.68504747e-01 2.50000000e-01] [2.31852200e-01 6.31495253e-01 7.50000000e-01] [4.22560774e-01 2.16729483e-01 9.99940310e-01] [5.77439226e-01 7.83270517e-01 4.99940310e-01] [5.77439226e-01 7.16729483e-01 5.00059690e-01] [4.22560774e-01 2.83270517e-01 5.96898867e-05] [5.77439226e-01 7.83270517e-01 5.96898867e-05] [4.22560774e-01 2.16729483e-01 5.00059690e-01] [4.22560774e-01 2.83270517e-01 4.99940310e-01] [5.77439226e-01 7.16729483e-01 9.99940310e-01]] cellpar = Cell([[4.919072643074597, -5.798124231725143e-34, 0.0], [-1.2068989609731309e-33, 18.802892447777605, 0.0], [0.0, 0.0, 2.3392640124431687]]) forces = [[ 3.78753525e-01 -5.06720323e+00 3.02342787e-26] [-3.78753525e-01 5.06720323e+00 -3.02342787e-26] [-3.78753525e-01 -5.06720323e+00 6.04685575e-26] [ 3.78753525e-01 5.06720323e+00 -6.04685575e-26] [-6.95941839e+00 2.04250393e+00 3.77928484e-27] [ 6.95941839e+00 -2.04250393e+00 -3.77928484e-27] [ 6.95941839e+00 2.04250393e+00 0.00000000e+00] [-6.95941839e+00 -2.04250393e+00 0.00000000e+00] [-1.54143681e+00 -2.72881143e+00 -4.72410605e-28] [ 1.54143681e+00 2.72881143e+00 4.72410605e-28] [ 1.54143681e+00 -2.72881143e+00 4.72410605e-28] [-1.54143681e+00 2.72881143e+00 -4.72410605e-28] [ 1.79570947e+01 -3.50923551e+00 0.00000000e+00] [-1.79570947e+01 3.50923551e+00 0.00000000e+00] [-1.79570947e+01 -3.50923551e+00 0.00000000e+00] [ 1.79570947e+01 3.50923551e+00 0.00000000e+00] [-6.53143538e+00 6.11593899e-01 5.54935630e+00] [ 6.53143538e+00 -6.11593899e-01 5.54935630e+00] [ 6.53143538e+00 6.11593899e-01 -5.54935630e+00] [-6.53143538e+00 -6.11593899e-01 -5.54935630e+00] [ 6.53143538e+00 -6.11593899e-01 -5.54935630e+00] [-6.53143538e+00 6.11593899e-01 -5.54935630e+00] [-6.53143538e+00 -6.11593899e-01 5.54935630e+00] [ 6.53143538e+00 6.11593899e-01 5.54935630e+00] [-5.52304381e-01 1.53920750e+00 5.44510347e-01] [ 5.52304381e-01 -1.53920750e+00 5.44510347e-01] [ 5.52304381e-01 1.53920750e+00 -5.44510347e-01] [-5.52304381e-01 -1.53920750e+00 -5.44510347e-01] [ 5.52304381e-01 -1.53920750e+00 -5.44510347e-01] [-5.52304381e-01 1.53920750e+00 -5.44510347e-01] [-5.52304381e-01 -1.53920750e+00 5.44510347e-01] [ 5.52304381e-01 1.53920750e+00 5.44510347e-01] [-1.14090122e+01 -1.64876253e-01 4.60161435e+00] [ 1.14090122e+01 1.64876253e-01 4.60161435e+00] [ 1.14090122e+01 -1.64876253e-01 -4.60161435e+00] [-1.14090122e+01 1.64876253e-01 -4.60161435e+00] [ 1.14090122e+01 1.64876253e-01 -4.60161435e+00] [-1.14090122e+01 -1.64876253e-01 -4.60161435e+00] [-1.14090122e+01 1.64876253e-01 4.60161435e+00] [ 1.14090122e+01 -1.64876253e-01 4.60161435e+00] [ 9.95517925e+00 4.56713815e+00 7.55856968e-27] [-9.95517925e+00 -4.56713815e+00 -7.55856968e-27] [-9.95517925e+00 4.56713815e+00 0.00000000e+00] [ 9.95517925e+00 -4.56713815e+00 -3.77928484e-27] [ 6.00556816e-01 3.77407302e+00 -3.77928484e-27] [-6.00556816e-01 -3.77407302e+00 3.77928484e-27] [-6.00556816e-01 3.77407302e+00 -1.88964242e-27] [ 6.00556816e-01 -3.77407302e+00 1.88964242e-27] [-3.88249210e+00 3.03778690e+00 -1.51171394e-26] [ 3.88249210e+00 -3.03778690e+00 1.51171394e-26] [ 3.88249210e+00 3.03778690e+00 0.00000000e+00] [-3.88249210e+00 -3.03778690e+00 0.00000000e+00] [-9.29972074e+00 1.75927640e+00 0.00000000e+00] [ 9.29972074e+00 -1.75927640e+00 0.00000000e+00] [ 9.29972074e+00 1.75927640e+00 0.00000000e+00] [-9.29972074e+00 -1.75927640e+00 0.00000000e+00] [-7.24100656e+00 -1.30211316e+00 0.00000000e+00] [ 7.24100656e+00 1.30211316e+00 0.00000000e+00] [ 7.24100656e+00 -1.30211316e+00 7.55856968e-27] [-7.24100656e+00 1.30211316e+00 -7.55856968e-27] [-6.39612968e+00 5.71208982e+00 3.02342787e-26] [ 6.39612968e+00 -5.71208982e+00 -3.02342787e-26] [ 6.39612968e+00 5.71208982e+00 1.51171394e-26] [-6.39612968e+00 -5.71208982e+00 -1.51171394e-26] [-2.57716027e+00 3.18857650e-01 -7.55856968e-27] [ 2.57716027e+00 -3.18857650e-01 7.55856968e-27] [ 2.57716027e+00 3.18857650e-01 -1.51171394e-26] [-2.57716027e+00 -3.18857650e-01 1.51171394e-26] [-2.28636547e+00 4.79113168e-01 -7.55856968e-27] [ 2.28636547e+00 -4.79113168e-01 7.55856968e-27] [ 2.28636547e+00 4.79113168e-01 -3.77928484e-27] [-2.28636547e+00 -4.79113168e-01 3.77928484e-27] [ 1.28587568e+01 -3.14793132e-01 4.24075749e+00] [-1.28587568e+01 3.14793132e-01 4.24075749e+00] [-1.28587568e+01 -3.14793132e-01 -4.24075749e+00] [ 1.28587568e+01 3.14793132e-01 -4.24075749e+00] [-1.28587568e+01 3.14793132e-01 -4.24075749e+00] [ 1.28587568e+01 -3.14793132e-01 -4.24075749e+00] [ 1.28587568e+01 3.14793132e-01 4.24075749e+00] [-1.28587568e+01 -3.14793132e-01 4.24075749e+00]] stress = [-3.31627552e-01 -4.38745474e-01 -6.38218552e-01 0.00000000e+00 0.00000000e+00 3.90187251e-34] energy per atom = -36.579975313390335 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0