element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A3B6C2D2_mP52_14_3e_6e_2e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1063', '0.77995454', '0.871232', '91.0453', '0.6014843', '0.59810063', '0.68614', '0.74888572', '0.44426051', '0.90916069', '0.89992585', '0.16467324', '0.85314459', '0.8244259', '0.62515415', '0.70932889', '0.67572767', '0.16472496', '0.84123971', '0.60909115', '0.6914612', '0.57527886', '0.89375197', '0.013349463', '0.82021503', '0.65089809', '0.45784432', '0.9867528', '0.84553289', '0.49360228', '0.98084159', '0.73195603', '0.5631165', '0.76058704', '0.76812306', '0.24563114', '0.8690476', '0.48074867', '0.53473651', '0.73298127', '0.020961582', '0.24615494', '0.87263892'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'O', 'O'] representative atom coordinates = [[0.3985157 0.59810063 0.7123757 ] [0.25111428 0.44426051 0.34195359] [0.10007415 0.16467324 0.24692956] [0.1755741 0.62515415 0.46624521] [0.32427233 0.16472496 0.48303262] [0.39090885 0.6914612 0.81562999] [0.10624803 0.01334946 0.286033 ] [0.34910191 0.45784432 0.36234911] [0.15446711 0.49360228 0.17362552] [0.26804397 0.5631165 0.50745693] [0.23187694 0.24563114 0.36282934] [0.51925133 0.53473651 0.78627006] [0.97903842 0.24615494 0.1063995 ]] spacegroup = 14 cell = [[12.1862, 0, 0], [0, 7.1025, 0], [-5.2732909644031, 0, 5.9275625761981]] ========================================= Step Time Energy fmax BFGS: 0 11:13:27 -247.979382 132.957193 BFGS: 1 11:13:30 -320.266078 40.480835 BFGS: 2 11:13:30 -318.648360 69.749783 BFGS: 3 11:13:30 -323.905796 51.254754 BFGS: 4 11:13:30 -332.379894 42.235562 BFGS: 5 11:13:30 -334.485497 40.699785 BFGS: 6 11:13:30 -336.812516 22.697063 BFGS: 7 11:13:30 -341.048994 12.967737 BFGS: 8 11:13:31 -324.718195 94.279634 BFGS: 9 11:13:31 -338.614522 22.590164 BFGS: 10 11:13:31 -338.825921 20.890390 BFGS: 11 11:13:31 -339.717707 21.842020 BFGS: 12 11:13:31 -342.732279 15.886740 BFGS: 13 11:13:31 -340.116454 38.697587 BFGS: 14 11:13:31 -343.302064 15.851282 BFGS: 15 11:13:31 -342.526311 33.057159 BFGS: 16 11:13:31 -349.724626 13.766112 BFGS: 17 11:13:31 -352.704656 11.790118 BFGS: 18 11:13:31 -355.701453 10.808009 BFGS: 19 11:13:31 -358.103030 15.615810 BFGS: 20 11:13:31 -362.689319 20.583730 BFGS: 21 11:13:31 -365.881852 34.284064 BFGS: 22 11:13:32 -369.860184 30.890806 BFGS: 23 11:13:32 -372.821038 21.273429 BFGS: 24 11:13:33 -375.364969 14.675778 BFGS: 25 11:13:33 -377.735727 13.547148 BFGS: 26 11:13:33 -380.105462 13.470454 BFGS: 27 11:13:33 -382.422938 13.337660 BFGS: 28 11:13:33 -384.899470 13.245798 BFGS: 29 11:13:34 -387.581712 13.167074 BFGS: 30 11:13:34 -390.074746 15.188954 BFGS: 31 11:13:34 -394.310380 13.394919 BFGS: 32 11:13:34 -399.647763 13.573919 BFGS: 33 11:13:34 -406.512796 13.661091 BFGS: 34 11:13:35 -413.967890 13.681439 BFGS: 35 11:13:35 -422.242958 13.695216 BFGS: 36 11:13:35 -432.276740 15.896070 BFGS: 37 11:13:35 -443.101735 18.559269 BFGS: 38 11:13:35 -450.669692 19.962506 BFGS: 39 11:13:36 -460.076189 19.361681 BFGS: 40 11:13:36 -468.985244 13.597153 BFGS: 41 11:13:36 -479.587553 17.880467 BFGS: 42 11:13:36 -490.137939 25.601631 BFGS: 43 11:13:36 -498.993949 31.123918 BFGS: 44 11:13:37 -506.898579 33.220194 BFGS: 45 11:13:37 -515.521259 30.985074 BFGS: 46 11:13:37 -523.165349 31.393144 BFGS: 47 11:13:37 -529.651317 36.913695 BFGS: 48 11:13:38 -535.000748 41.412506 BFGS: 49 11:13:38 -540.408708 38.301098 BFGS: 50 11:13:38 -546.336569 39.351048 BFGS: 51 11:13:38 -552.274161 36.706545 BFGS: 52 11:13:39 -558.466076 33.179513 BFGS: 53 11:13:39 -564.216630 29.829012 BFGS: 54 11:13:39 -569.890044 25.780280 BFGS: 55 11:13:39 -574.908660 23.079252 BFGS: 56 11:13:39 -579.100479 20.168160 BFGS: 57 11:13:40 -582.970366 17.942489 BFGS: 58 11:13:40 -586.868744 16.128683 BFGS: 59 11:13:40 -590.928159 16.532986 BFGS: 60 11:13:40 -595.314910 20.585426 BFGS: 61 11:13:41 -600.493457 24.670694 BFGS: 62 11:13:41 -604.781747 30.672858 BFGS: 63 11:13:41 -607.973825 34.446585 BFGS: 64 11:13:41 -611.230449 30.923117 BFGS: 65 11:13:42 -613.981241 31.750843 BFGS: 66 11:13:42 -616.568836 28.997059 BFGS: 67 11:13:42 -619.072654 29.347413 BFGS: 68 11:13:43 -621.454851 28.352671 BFGS: 69 11:13:43 -623.906928 28.407147 BFGS: 70 11:13:43 -626.435513 28.399009 BFGS: 71 11:13:44 -629.103106 28.210740 BFGS: 72 11:13:44 -631.683861 27.928049 BFGS: 73 11:13:44 -635.040556 29.519923 BFGS: 74 11:13:45 -637.894686 32.284625 BFGS: 75 11:13:45 -640.728377 35.134760 BFGS: 76 11:13:45 -643.588589 37.019323 BFGS: 77 11:13:46 -646.299120 37.341877 BFGS: 78 11:13:46 -649.324472 35.515091 BFGS: 79 11:13:46 -652.328441 33.749161 BFGS: 80 11:13:47 -655.478980 31.746785 BFGS: 81 11:13:47 -658.620785 29.776892 BFGS: 82 11:13:48 -661.781931 27.880883 BFGS: 83 11:13:49 -664.965594 27.089982 BFGS: 84 11:13:49 -667.839883 28.326124 BFGS: 85 11:13:50 -670.409892 29.496709 BFGS: 86 11:13:51 -673.084831 30.455778 BFGS: 87 11:13:52 -675.640969 31.183305 BFGS: 88 11:13:53 -678.238705 32.019491 BFGS: 89 11:13:53 -680.820905 32.729488 BFGS: 90 11:13:53 -683.642390 33.577277 BFGS: 91 11:13:54 -687.318414 34.498174 BFGS: 92 11:13:54 -690.971553 35.126405 BFGS: 93 11:13:55 -694.741894 35.608295 BFGS: 94 11:13:56 -699.812649 34.777545 BFGS: 95 11:13:57 -704.619607 34.937011 BFGS: 96 11:13:57 -709.391088 33.763819 BFGS: 97 11:13:58 -714.561147 25.783662 BFGS: 98 11:13:58 -723.852402 26.451769 BFGS: 99 11:13:59 -731.370363 27.352703 BFGS: 100 11:14:00 -736.786975 28.429684 BFGS: 101 11:14:01 -743.214561 28.603586 BFGS: 102 11:14:01 -749.857188 29.009112 BFGS: 103 11:14:02 -755.927435 28.630629 BFGS: 104 11:14:03 -760.555624 28.400719 BFGS: 105 11:14:03 -764.688899 28.142494 BFGS: 106 11:14:04 -768.906685 28.374588 BFGS: 107 11:14:05 -773.191073 28.209763 BFGS: 108 11:14:05 -777.507177 28.541584 BFGS: 109 11:14:06 -781.854289 29.035443 BFGS: 110 11:14:07 -786.594798 28.509573 BFGS: 111 11:14:07 -790.526185 23.908093 BFGS: 112 11:14:08 -796.779744 24.313857 BFGS: 113 11:14:08 -802.138756 25.578541 BFGS: 114 11:14:09 -806.726499 26.424932 BFGS: 115 11:14:09 -810.484948 27.027379 BFGS: 116 11:14:10 -813.835827 28.455263 BFGS: 117 11:14:11 -816.908154 29.486067 BFGS: 118 11:14:11 -820.060434 30.493664 BFGS: 119 11:14:12 -823.067485 31.190638 BFGS: 120 11:14:12 -826.248717 31.877515 BFGS: 121 11:14:13 -829.346041 32.503586 BFGS: 122 11:14:14 -832.396423 32.739454 BFGS: 123 11:14:15 -835.810602 34.755211 BFGS: 124 11:14:16 -839.272077 37.379452 BFGS: 125 11:14:17 -842.824898 40.021714 BFGS: 126 11:14:17 -846.489815 42.955199 BFGS: 127 11:14:18 -850.296611 45.954338 BFGS: 128 11:14:19 -854.257324 49.326240 BFGS: 129 11:14:20 -858.315562 52.448797 BFGS: 130 11:14:20 -862.146852 54.849680 BFGS: 131 11:14:21 -865.570132 53.517150 BFGS: 132 11:14:22 -868.490516 53.786504 BFGS: 133 11:14:22 -871.246807 52.417198 BFGS: 134 11:14:23 -873.714343 53.358019 BFGS: 135 11:14:23 -876.149770 53.564706 BFGS: 136 11:14:24 -878.492814 53.987812 BFGS: 137 11:14:24 -880.786530 54.619002 BFGS: 138 11:14:25 -883.106599 55.187550 BFGS: 139 11:14:26 -885.410291 55.832121 BFGS: 140 11:14:26 -887.718534 55.996279 BFGS: 141 11:14:27 -890.039327 56.767393 BFGS: 142 11:14:27 -892.373518 56.712048 BFGS: 143 11:14:27 -894.732953 57.382832 BFGS: 144 11:14:28 -897.095313 57.388474 BFGS: 145 11:14:28 -899.465939 57.789030 BFGS: 146 11:14:28 -901.820390 57.853232 BFGS: 147 11:14:29 -904.186497 58.115679 BFGS: 148 11:14:29 -906.955107 58.510478 BFGS: 149 11:14:30 -909.557352 58.738959 BFGS: 150 11:14:30 -912.150552 58.922261 BFGS: 151 11:14:31 -914.721346 59.017416 BFGS: 152 11:14:31 -917.258283 59.057341 BFGS: 153 11:14:32 -919.735806 59.004982 BFGS: 154 11:14:32 -922.160779 58.888461 BFGS: 155 11:14:32 -924.515715 58.663638 BFGS: 156 11:14:32 -926.804457 58.380782 BFGS: 157 11:14:33 -929.021373 57.985135 BFGS: 158 11:14:33 -931.183863 57.556668 BFGS: 159 11:14:34 -933.278353 57.014840 BFGS: 160 11:14:35 -935.330643 56.451678 BFGS: 161 11:14:35 -937.328542 55.826124 BFGS: 162 11:14:36 -939.288995 55.177335 BFGS: 163 11:14:36 -941.208736 54.495902 BFGS: 164 11:14:37 -943.095554 53.796606 BFGS: 165 11:14:38 -944.950054 53.090476 BFGS: 166 11:14:38 -946.775399 52.377237 BFGS: 167 11:14:39 -948.573329 51.645716 BFGS: 168 11:14:39 -950.338695 50.929603 BFGS: 169 11:14:40 -952.078501 50.187057 BFGS: 170 11:14:40 -953.788891 49.486471 BFGS: 171 11:14:41 -955.463318 48.729901 BFGS: 172 11:14:41 -957.114280 48.077795 BFGS: 173 11:14:42 -958.719130 47.280654 BFGS: 174 11:14:43 -960.307618 46.682290 BFGS: 175 11:14:43 -961.838714 45.911709 BFGS: 176 11:14:44 -963.369134 45.281208 BFGS: 177 11:14:44 -964.834808 44.597566 BFGS: 178 11:14:45 -966.309964 43.916640 BFGS: 179 11:14:45 -967.715532 43.308979 BFGS: 180 11:14:46 -969.138417 42.605404 BFGS: 181 11:14:47 -970.499893 42.019969 BFGS: 182 11:14:47 -971.865774 41.363337 BFGS: 183 11:14:48 -973.191905 40.771853 BFGS: 184 11:14:48 -974.509747 40.157554 BFGS: 185 11:14:49 -975.802375 39.576431 BFGS: 186 11:14:49 -977.082793 38.987274 BFGS: 187 11:14:50 -978.343776 38.418394 BFGS: 188 11:14:50 -979.592804 37.856582 BFGS: 189 11:14:51 -980.822292 37.311405 BFGS: 190 11:14:52 -982.045187 36.771244 BFGS: 191 11:14:52 -983.251024 36.244904 BFGS: 192 11:14:53 -984.449633 35.724418 BFGS: 193 11:14:53 -985.633670 35.222372 BFGS: 194 11:14:54 -986.811911 34.722920 BFGS: 195 11:14:54 -987.977442 34.249084 BFGS: 196 11:14:55 -989.138133 33.770813 BFGS: 197 11:14:56 -990.288587 33.323934 BFGS: 198 11:14:56 -991.436147 32.863182 BFGS: 199 11:14:57 -992.575259 32.439567 BFGS: 200 11:14:57 -993.711564 31.998618 BFGS: 201 11:14:58 -994.844147 31.594100 BFGS: 202 11:14:58 -995.969450 31.171958 BFGS: 203 11:14:59 -997.096697 30.786644 BFGS: 204 11:15:00 -998.217076 30.385820 BFGS: 205 11:15:00 -999.341959 30.008978 BFGS: 206 11:15:01 -1000.457653 29.625432 BFGS: 207 11:15:01 -1001.582936 29.252098 BFGS: 208 11:15:02 -1002.696407 28.876009 BFGS: 209 11:15:02 -1003.821663 28.507604 BFGS: 210 11:15:03 -1004.934810 28.151488 BFGS: 211 11:15:04 -1006.060444 28.020811 BFGS: 212 11:15:04 -1007.176175 27.931087 BFGS: 213 11:15:05 -1008.299905 27.827844 BFGS: 214 11:15:05 -1009.418378 27.724258 BFGS: 215 11:15:06 -1010.540817 27.608228 BFGS: 216 11:15:07 -1011.661809 27.485036 BFGS: 217 11:15:07 -1012.785165 27.349460 BFGS: 218 11:15:08 -1013.907019 27.206586 BFGS: 219 11:15:08 -1015.030117 27.051878 BFGS: 220 11:15:09 -1016.151293 26.889556 BFGS: 221 11:15:10 -1017.274929 26.713830 BFGS: 222 11:15:10 -1018.396129 26.529400 BFGS: 223 11:15:11 -1019.518427 26.333757 BFGS: 224 11:15:11 -1020.638017 26.133750 BFGS: 225 11:15:12 -1021.759319 25.919955 BFGS: 226 11:15:13 -1022.877187 25.704146 BFGS: 227 11:15:13 -1023.997174 25.478404 BFGS: 228 11:15:14 -1025.112132 25.254086 BFGS: 229 11:15:15 -1026.231331 25.014734 BFGS: 230 11:15:15 -1027.343686 24.785492 BFGS: 231 11:15:15 -1028.461127 24.548895 BFGS: 232 11:15:15 -1029.570957 24.319921 BFGS: 233 11:15:15 -1030.687905 24.071834 BFGS: 234 11:15:16 -1031.798470 23.840373 BFGS: 235 11:15:16 -1032.913346 23.593832 BFGS: 236 11:15:16 -1034.024703 23.358597 BFGS: 237 11:15:17 -1035.138584 23.449246 BFGS: 238 11:15:17 -1036.384240 23.121998 BFGS: 239 11:15:18 -1037.524830 23.366909 BFGS: 240 11:15:19 -1038.652526 23.876088 BFGS: 241 11:15:20 -1039.753478 24.607600 BFGS: 242 11:15:21 -1040.944554 24.802948 BFGS: 243 11:15:21 -1042.143672 25.033327 BFGS: 244 11:15:22 -1043.361176 25.202510 BFGS: 245 11:15:23 -1044.595354 25.338464 BFGS: 246 11:15:23 -1045.843686 25.448422 BFGS: 247 11:15:24 -1047.107741 25.533682 BFGS: 248 11:15:24 -1048.388272 25.612080 BFGS: 249 11:15:25 -1049.685603 25.692845 BFGS: 250 11:15:26 -1051.001320 25.771763 BFGS: 251 11:15:27 -1052.337637 25.855886 BFGS: 252 11:15:27 -1053.694864 25.937768 BFGS: 253 11:15:28 -1055.072674 26.020391 BFGS: 254 11:15:29 -1056.472060 26.099379 BFGS: 255 11:15:30 -1057.892391 26.177794 BFGS: 256 11:15:30 -1059.331763 26.252560 BFGS: 257 11:15:31 -1060.788714 26.324012 BFGS: 258 11:15:32 -1062.260180 26.387223 BFGS: 259 11:15:32 -1063.742918 26.447797 BFGS: 260 11:15:33 -1065.232866 26.513270 BFGS: 261 11:15:33 -1066.720149 26.500646 BFGS: 262 11:15:34 -1068.196173 26.406477 BFGS: 263 11:15:35 -1069.657100 26.263650 BFGS: 264 11:15:35 -1071.096872 26.023522 BFGS: 265 11:15:36 -1072.514759 25.804882 BFGS: 266 11:15:37 -1073.907476 25.476641 BFGS: 267 11:15:37 -1075.286320 25.258143 BFGS: 268 11:15:38 -1076.642869 24.912465 BFGS: 269 11:15:39 -1077.997512 24.718996 BFGS: 270 11:15:39 -1079.335025 24.435661 BFGS: 271 11:15:40 -1080.675049 24.250760 BFGS: 272 11:15:41 -1082.008299 24.040473 BFGS: 273 11:15:41 -1083.338047 23.893439 BFGS: 274 11:15:42 -1084.648779 23.735639 BFGS: 275 11:15:42 -1085.959052 23.611273 BFGS: 276 11:15:43 -1087.258296 23.492378 BFGS: 277 11:15:44 -1088.561291 23.388651 BFGS: 278 11:15:44 -1089.858992 23.292961 BFGS: 279 11:15:45 -1091.163233 23.203638 BFGS: 280 11:15:46 -1092.467535 23.118149 BFGS: 281 11:15:46 -1093.782541 23.040999 BFGS: 282 11:15:47 -1095.100937 22.960334 BFGS: 283 11:15:47 -1096.431351 22.881545 BFGS: 284 11:15:48 -1097.769427 22.926941 BFGS: 285 11:15:49 -1099.119784 23.018248 BFGS: 286 11:15:49 -1100.480430 23.062680 BFGS: 287 11:15:50 -1101.853656 23.113677 BFGS: 288 11:15:51 -1103.245947 23.133955 BFGS: 289 11:15:51 -1104.668326 23.174092 BFGS: 290 11:15:52 -1106.129876 23.147761 BFGS: 291 11:15:52 -1107.626615 23.171168 BFGS: 292 11:15:53 -1109.148790 23.036141 BFGS: 293 11:15:54 -1110.671487 22.887977 BFGS: 294 11:15:54 -1112.193757 22.681339 BFGS: 295 11:15:55 -1113.742210 22.855159 BFGS: 296 11:15:55 -1115.281244 22.826512 BFGS: 297 11:15:56 -1116.817015 22.735047 BFGS: 298 11:15:57 -1118.343863 22.566465 BFGS: 299 11:15:57 -1119.838353 22.263708 BFGS: 300 11:15:58 -1121.195692 21.747841 BFGS: 301 11:15:58 -1123.079067 22.469433 BFGS: 302 11:15:59 -1124.876819 22.819814 BFGS: 303 11:16:00 -1126.689306 23.239008 BFGS: 304 11:16:00 -1128.417257 25.475310 BFGS: 305 11:16:00 -1130.499569 24.042311 BFGS: 306 11:16:01 -1132.573242 23.081596 BFGS: 307 11:16:02 -1134.528592 21.947588 BFGS: 308 11:16:02 -1136.836098 22.030350 BFGS: 309 11:16:03 -1139.129513 22.284703 BFGS: 310 11:16:04 -1141.422619 21.253240 BFGS: 311 11:16:04 -1143.718685 20.907482 BFGS: 312 11:16:05 -1146.253159 21.477495 BFGS: 313 11:16:05 -1148.669215 21.601398 BFGS: 314 11:16:06 -1151.222398 21.136754 BFGS: 315 11:16:06 -1153.927045 19.940419 BFGS: 316 11:16:07 -1156.624270 19.221301 BFGS: 317 11:16:07 -1159.530778 19.112767 BFGS: 318 11:16:08 -1162.444249 19.202312 BFGS: 319 11:16:08 -1165.433776 18.869935 BFGS: 320 11:16:09 -1168.441824 20.825944 BFGS: 321 11:16:10 -1171.466787 21.568009 BFGS: 322 11:16:10 -1174.651478 21.002236 BFGS: 323 11:16:11 -1177.813987 21.486990 BFGS: 324 11:16:11 -1180.683692 24.028988 BFGS: 325 11:16:12 -1184.091524 23.205960 BFGS: 326 11:16:12 -1187.783533 18.155436 BFGS: 327 11:16:13 -1191.165445 18.569473 BFGS: 328 11:16:14 -1194.550269 19.630978 BFGS: 329 11:16:14 -1198.006097 18.394121 BFGS: 330 11:16:15 -1201.443673 17.504335 BFGS: 331 11:16:15 -1204.902467 16.411746 BFGS: 332 11:16:16 -1207.617362 15.663890 BFGS: 333 11:16:16 -1211.458663 16.535163 BFGS: 334 11:16:17 -1215.090829 17.057347 BFGS: 335 11:16:18 -1218.721790 17.541071 BFGS: 336 11:16:18 -1222.341978 18.167248 BFGS: 337 11:16:19 -1225.653212 19.550943 BFGS: 338 11:16:19 -1228.680170 19.294650 BFGS: 339 11:16:20 -1231.682549 19.486750 BFGS: 340 11:16:20 -1234.828280 19.694631 BFGS: 341 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BFGS: 2028 11:35:09 -1954.058361 7.992500 BFGS: 2029 11:35:09 -1954.161918 8.175053 BFGS: 2030 11:35:10 -1954.259700 8.340216 BFGS: 2031 11:35:11 -1954.352056 8.487645 BFGS: 2032 11:35:11 -1954.439777 8.621210 BFGS: 2033 11:35:12 -1954.524415 8.743019 BFGS: 2034 11:35:13 -1954.606510 8.859608 BFGS: 2035 11:35:13 -1954.687220 8.969011 BFGS: 2036 11:35:14 -1954.766194 9.066776 BFGS: 2037 11:35:15 -1954.844936 9.161672 BFGS: 2038 11:35:15 -1954.923740 9.260056 BFGS: 2039 11:35:16 -1955.002858 9.359685 BFGS: 2040 11:35:16 -1955.081989 9.452290 BFGS: 2041 11:35:17 -1955.161281 9.544677 BFGS: 2042 11:35:18 -1955.241515 9.640193 BFGS: 2043 11:35:18 -1955.321271 9.739172 BFGS: 2044 11:35:19 -1955.401760 9.838800 BFGS: 2045 11:35:19 -1955.482541 9.940865 BFGS: 2046 11:35:20 -1955.563736 10.047142 BFGS: 2047 11:35:21 -1955.644807 10.152901 BFGS: 2048 11:35:21 -1955.726125 10.260974 BFGS: 2049 11:35:22 -1955.807666 10.376342 BFGS: 2050 11:35:22 -1955.888892 10.494981 BFGS: 2051 11:35:23 -1955.970057 10.619639 BFGS: 2052 11:35:24 -1956.051418 10.747373 BFGS: 2053 11:35:25 -1956.132448 10.873081 BFGS: 2054 11:35:25 -1956.214377 10.999962 BFGS: 2055 11:35:26 -1956.295941 11.136106 BFGS: 2056 11:35:26 -1956.377852 11.273591 BFGS: 2057 11:35:27 -1956.458815 11.414548 BFGS: 2058 11:35:28 -1956.539452 11.558934 BFGS: 2059 11:35:28 -1956.619765 11.707768 BFGS: 2060 11:35:29 -1956.699630 11.856090 BFGS: 2061 11:35:29 -1956.780325 12.002805 BFGS: 2062 11:35:30 -1956.860467 12.155461 BFGS: 2063 11:35:31 -1956.940479 12.307941 BFGS: 2064 11:35:31 -1957.020495 12.461169 BFGS: 2065 11:35:31 -1957.100560 12.615538 BFGS: 2066 11:35:32 -1957.180685 12.771514 BFGS: 2067 11:35:33 -1957.261115 12.929962 BFGS: 2068 11:35:33 -1957.341615 13.093305 BFGS: 2069 11:35:34 -1957.421966 13.255614 BFGS: 2070 11:35:34 -1957.502367 13.429626 BFGS: 2071 11:35:35 -1957.583439 13.600523 BFGS: 2072 11:35:36 -1957.664125 13.780020 BFGS: 2073 11:35:36 -1957.745273 13.966605 BFGS: 2074 11:35:37 -1957.827808 14.136290 BFGS: 2075 11:35:37 -1957.909258 14.331747 BFGS: 2076 11:35:38 -1957.990787 14.532228 BFGS: 2077 11:35:38 -1958.072069 14.739311 BFGS: 2078 11:35:39 -1958.154221 14.947903 BFGS: 2079 11:35:39 -1958.236449 15.157655 BFGS: 2080 11:35:40 -1958.318557 15.382623 BFGS: 2081 11:35:41 -1958.401146 15.612673 BFGS: 2082 11:35:41 -1958.483606 15.841730 BFGS: 2083 11:35:42 -1958.566523 16.086801 BFGS: 2084 11:35:43 -1958.649696 16.325882 BFGS: 2085 11:35:43 -1958.732505 16.587275 BFGS: 2086 11:35:44 -1958.813996 16.845143 BFGS: 2087 11:35:44 -1958.895658 17.110923 BFGS: 2088 11:35:45 -1958.979000 17.383342 BFGS: 2089 11:35:46 -1959.060265 17.662921 BFGS: 2090 11:35:46 -1959.140037 17.959828 BFGS: 2091 11:35:47 -1959.218798 18.251459 BFGS: 2092 11:35:47 -1959.296315 18.552592 BFGS: 2093 11:35:48 -1959.376294 18.846832 BFGS: 2094 11:35:48 -1959.455718 19.151204 BFGS: 2095 11:35:48 -1959.536955 19.449156 BFGS: 2096 11:35:49 -1959.620037 19.756921 BFGS: 2097 11:35:50 -1959.706174 20.066444 BFGS: 2098 11:35:50 -1959.796587 20.374515 BFGS: 2099 11:35:51 -1959.892689 20.688917 BFGS: 2100 11:35:52 -1959.993790 20.999405 BFGS: 2101 11:35:52 -1960.101990 21.310200 BFGS: 2102 11:35:53 -1960.217425 21.621748 BFGS: 2103 11:35:54 -1960.340076 21.936280 BFGS: 2104 11:35:55 -1960.472675 22.248987 BFGS: 2105 11:35:55 -1960.615487 22.564429 BFGS: 2106 11:35:56 -1960.769719 22.880928 BFGS: 2107 11:35:57 -1960.937084 23.196085 BFGS: 2108 11:35:57 -1961.118737 23.514208 BFGS: 2109 11:35:58 -1961.316434 23.825547 BFGS: 2110 11:35:59 -1961.531765 24.146358 BFGS: 2111 11:36:00 -1961.766129 24.453533 BFGS: 2112 11:36:00 -1962.022429 24.770398 BFGS: 2113 11:36:01 -1962.303668 25.084051 BFGS: 2114 11:36:02 -1962.610926 25.393807 BFGS: 2115 11:36:03 -1962.944867 25.705200 BFGS: 2116 11:36:04 -1963.307512 26.010902 BFGS: 2117 11:36:05 -1963.701179 26.314716 BFGS: 2118 11:36:05 -1964.128753 26.611288 BFGS: 2119 11:36:06 -1964.591682 26.912343 BFGS: 2120 11:36:07 -1965.093471 27.203269 BFGS: 2121 11:36:08 -1965.636531 27.495539 BFGS: 2122 11:36:09 -1966.224536 27.773238 BFGS: 2123 11:36:09 -1966.859496 28.050238 BFGS: 2124 11:36:09 -1967.544934 28.326774 BFGS: 2125 11:36:10 -1968.284446 28.595543 BFGS: 2126 11:36:11 -1969.079487 28.855383 BFGS: 2127 11:36:11 -1969.933575 29.104801 BFGS: 2128 11:36:12 -1970.848895 29.354731 BFGS: 2129 11:36:13 -1971.828859 29.592510 BFGS: 2130 11:36:13 -1972.875572 29.821403 BFGS: 2131 11:36:14 -1973.990286 30.043493 BFGS: 2132 11:36:14 -1975.177505 30.255703 BFGS: 2133 11:36:15 -1976.439576 30.456759 BFGS: 2134 11:36:16 -1977.776903 30.651991 BFGS: 2135 11:36:17 -1979.187004 30.829910 BFGS: 2136 11:36:17 -1980.673983 31.004151 BFGS: 2137 11:36:18 -1982.231719 31.175426 BFGS: 2138 11:36:19 -1983.866939 31.323943 BFGS: 2139 11:36:20 -1985.565707 31.468523 BFGS: 2140 11:36:21 -1987.327306 31.603623 BFGS: 2141 11:36:22 -1989.143587 31.740632 BFGS: 2142 11:36:23 -1991.005288 31.873699 BFGS: 2143 11:36:24 -1992.900613 32.019347 BFGS: 2144 11:36:24 -1994.812220 32.158569 BFGS: 2145 11:36:25 -1996.704145 32.303954 BFGS: 2146 11:36:26 -1998.481042 32.482682 BFGS: 2147 11:36:27 -2000.185852 32.652454 BFGS: 2148 11:36:27 -2001.821889 32.817166 BFGS: 2149 11:36:27 -2003.467435 32.963020 BFGS: 2150 11:36:28 -2005.043795 33.118551 BFGS: 2151 11:36:28 -2006.661909 33.242793 BFGS: 2152 11:36:29 -2008.198511 33.384337 BFGS: 2153 11:36:29 -2009.804650 33.475840 BFGS: 2154 11:36:30 -2011.309658 33.609702 BFGS: 2155 11:36:31 -2012.928368 33.673353 BFGS: 2156 11:36:31 -2014.417850 33.789796 BFGS: 2157 11:36:32 -2016.054671 33.832301 BFGS: 2158 11:36:33 -2017.521196 33.930705 BFGS: 2159 11:36:34 -2019.207426 33.931053 BFGS: 2160 11:36:35 -2020.664129 34.006945 BFGS: 2161 11:36:35 -2022.341062 33.985575 BFGS: 2162 11:36:36 -2023.812312 34.026700 BFGS: 2163 11:36:36 -2025.431518 34.009787 BFGS: 2164 11:36:37 -2026.928691 34.000549 BFGS: 2165 11:36:38 -2028.488958 33.962455 BFGS: 2166 11:36:38 -2029.970345 33.902415 BFGS: 2167 11:36:39 -2031.473882 33.836775 BFGS: 2168 11:36:40 -2032.937109 33.746664 BFGS: 2169 11:36:41 -2034.353323 33.670746 BFGS: 2170 11:36:42 -2035.788679 33.546645 BFGS: 2171 11:36:42 -2037.148648 33.444636 BFGS: 2172 11:36:43 -2038.531757 33.322961 BFGS: 2173 11:36:44 -2039.834772 33.213769 BFGS: 2174 11:36:45 -2041.180775 33.082496 BFGS: 2175 11:36:46 -2042.457921 32.949108 BFGS: 2176 11:36:47 -2043.749113 32.815325 BFGS: 2177 11:36:48 -2045.005904 32.656522 BFGS: 2178 11:36:48 -2046.248986 32.528946 BFGS: 2179 11:36:49 -2047.489926 32.346776 BFGS: 2180 11:36:50 -2048.667187 32.229494 BFGS: 2181 11:36:51 -2049.903945 32.026483 BFGS: 2182 11:36:51 -2051.018858 31.924259 BFGS: 2183 11:36:52 -2052.220802 31.713249 BFGS: 2184 11:36:53 -2053.294985 31.595552 BFGS: 2185 11:36:53 -2054.470982 31.381810 BFGS: 2186 11:36:54 -2055.484802 31.260784 BFGS: 2187 11:36:55 -2056.667571 31.020351 BFGS: 2188 11:36:55 -2057.606689 30.916064 BFGS: 2189 11:36:56 -2058.778182 30.664044 BFGS: 2190 11:36:57 -2059.699719 30.540110 BFGS: 2191 11:36:57 -2060.753624 30.337442 BFGS: 2192 11:36:58 -2061.691003 30.184768 BFGS: 2193 11:36:58 -2062.652061 30.021821 BFGS: 2194 11:36:59 -2063.574812 29.861136 BFGS: 2195 11:36:59 -2064.487450 29.698628 BFGS: 2196 11:37:00 -2065.378777 29.539452 BFGS: 2197 11:37:01 -2066.258531 29.385086 BFGS: 2198 11:37:01 -2067.127007 29.221236 BFGS: 2199 11:37:02 -2067.972557 29.063366 BFGS: 2200 11:37:02 -2068.804739 28.912233 BFGS: 2201 11:37:03 -2069.629236 28.755498 BFGS: 2202 11:37:03 -2070.430538 28.616857 BFGS: 2203 11:37:04 -2071.238842 28.459533 BFGS: 2204 11:37:04 -2072.014468 28.330666 BFGS: 2205 11:37:04 -2072.808735 28.168833 BFGS: 2206 11:37:05 -2073.564114 28.053085 BFGS: 2207 11:37:06 -2074.343041 27.891171 BFGS: 2208 11:37:06 -2075.080504 27.787371 BFGS: 2209 11:37:07 -2075.853449 27.625304 BFGS: 2210 11:37:08 -2076.582201 27.533330 BFGS: 2211 11:37:08 -2077.349975 27.388040 BFGS: 2212 11:37:09 -2078.077193 27.297007 BFGS: 2213 11:37:09 -2078.850350 27.148692 BFGS: 2214 11:37:10 -2079.584275 27.058602 BFGS: 2215 11:37:10 -2080.356103 26.934291 BFGS: 2216 11:37:11 -2081.106155 26.829493 BFGS: 2217 11:37:12 -2081.875206 26.707524 BFGS: 2218 11:37:12 -2082.640519 26.609817 BFGS: 2219 11:37:13 -2083.417285 26.500175 BFGS: 2220 11:37:13 -2084.206313 26.402592 BFGS: 2221 11:37:14 -2084.991643 26.290107 BFGS: 2222 11:37:14 -2085.783581 26.200272 BFGS: 2223 11:37:15 -2086.577090 26.094747 BFGS: 2224 11:37:15 -2087.381332 25.991360 BFGS: 2225 11:37:16 -2088.182018 25.888416 BFGS: 2226 11:37:17 -2088.995489 25.785948 BFGS: 2227 11:37:17 -2089.799128 25.687527 BFGS: 2228 11:37:18 -2090.623993 25.612731 BFGS: 2229 11:37:18 -2091.425957 25.921097 BFGS: 2230 11:37:19 -2092.263584 26.218538 BFGS: 2231 11:37:20 -2093.053994 26.527381 BFGS: 2232 11:37:20 -2093.921325 26.812064 BFGS: 2233 11:37:21 -2094.697747 27.106308 BFGS: 2234 11:37:22 -2095.569777 27.387440 BFGS: 2235 11:37:22 -2096.343606 27.676547 BFGS: 2236 11:37:23 -2097.215269 27.936986 BFGS: 2237 11:37:24 -2097.995293 28.199472 BFGS: 2238 11:37:24 -2098.844356 28.447473 BFGS: 2239 11:37:25 -2099.640696 28.685014 BFGS: 2240 11:37:25 -2100.471063 28.910920 BFGS: 2241 11:37:26 -2101.273799 29.130109 BFGS: 2242 11:37:27 -2102.090877 29.327983 BFGS: 2243 11:37:27 -2102.895458 29.518089 BFGS: 2244 11:37:28 -2103.707908 29.685862 BFGS: 2245 11:37:28 -2104.503550 29.848832 BFGS: 2246 11:37:29 -2105.316911 29.974116 BFGS: 2247 11:37:29 -2106.101928 30.103102 BFGS: 2248 11:37:30 -2106.907957 30.187429 BFGS: 2249 11:37:31 -2107.685701 30.282673 BFGS: 2250 11:37:31 -2108.479311 30.315743 BFGS: 2251 11:37:32 -2109.256211 30.387529 BFGS: 2252 11:37:32 -2110.035239 30.374733 BFGS: 2253 11:37:33 -2110.824823 30.404005 BFGS: 2254 11:37:33 -2111.589458 30.354161 BFGS: 2255 11:37:34 -2112.392268 30.335797 BFGS: 2256 11:37:34 -2113.152330 30.256880 BFGS: 2257 11:37:35 -2113.974798 30.163090 BFGS: 2258 11:37:36 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7.345340 BFGS: 2656 11:41:21 -2267.904471 7.331250 BFGS: 2657 11:41:21 -2268.040052 7.317005 BFGS: 2658 11:41:22 -2268.175399 7.302745 BFGS: 2659 11:41:22 -2268.310279 7.288405 BFGS: 2660 11:41:23 -2268.445119 7.272436 BFGS: 2661 11:41:24 -2268.578777 7.258867 BFGS: 2662 11:41:24 -2268.712000 7.243304 BFGS: 2663 11:41:25 -2268.844475 7.229740 BFGS: 2664 11:41:25 -2268.975498 7.215377 BFGS: 2665 11:41:26 -2269.106446 7.200289 BFGS: 2666 11:41:26 -2269.236166 7.184249 BFGS: 2667 11:41:27 -2269.365363 7.168304 BFGS: 2668 11:41:28 -2269.493199 7.151206 BFGS: 2669 11:41:28 -2269.620378 7.135282 BFGS: 2670 11:41:29 -2269.746144 7.118452 BFGS: 2671 11:41:29 -2269.870731 7.101061 BFGS: 2672 11:41:30 -2269.993756 7.082415 BFGS: 2673 11:41:31 -2270.115626 7.064103 BFGS: 2674 11:41:31 -2270.235607 7.045450 BFGS: 2675 11:41:32 -2270.354521 7.025406 BFGS: 2676 11:41:33 -2270.471314 7.005755 BFGS: 2677 11:41:33 -2270.587241 6.984045 BFGS: 2678 11:41:33 -2270.700688 6.963063 BFGS: 2679 11:41:34 -2270.812831 6.939770 BFGS: 2680 11:41:34 -2270.922491 6.917234 BFGS: 2681 11:41:35 -2271.030720 6.891744 BFGS: 2682 11:41:36 -2271.136795 6.866464 BFGS: 2683 11:41:36 -2271.241408 6.839383 BFGS: 2684 11:41:37 -2271.343524 6.811827 BFGS: 2685 11:41:38 -2271.444280 6.781702 BFGS: 2686 11:41:38 -2271.542453 6.751866 BFGS: 2687 11:41:39 -2271.639290 6.718978 BFGS: 2688 11:41:40 -2271.733415 6.685997 BFGS: 2689 11:41:40 -2271.826126 6.650186 BFGS: 2690 11:41:41 -2271.916273 6.614519 BFGS: 2691 11:41:42 -2272.004981 6.574240 BFGS: 2692 11:41:42 -2272.091122 6.535345 BFGS: 2693 11:41:43 -2272.175611 6.492247 BFGS: 2694 11:41:43 -2272.257885 6.449400 BFGS: 2695 11:41:44 -2272.338346 6.403990 BFGS: 2696 11:41:45 -2272.416554 6.356896 BFGS: 2697 11:41:45 -2272.493021 6.307013 BFGS: 2698 11:41:46 -2272.567311 6.256322 BFGS: 2699 11:41:46 -2272.639764 6.202096 BFGS: 2700 11:41:47 -2272.709815 6.147108 BFGS: 2701 11:41:47 -2272.778208 6.090116 BFGS: 2702 11:41:48 -2272.844448 6.030596 BFGS: 2703 11:41:48 -2272.908754 5.968918 BFGS: 2704 11:41:49 -2272.970713 5.905885 BFGS: 2705 11:41:49 -2273.030403 5.841122 BFGS: 2706 11:41:50 -2273.087681 5.774428 BFGS: 2707 11:41:51 -2273.142594 5.705532 BFGS: 2708 11:41:51 -2273.194871 5.636606 BFGS: 2709 11:41:52 -2273.244632 5.565412 BFGS: 2710 11:41:52 -2273.291449 5.493653 BFGS: 2711 11:41:53 -2273.335440 5.419864 BFGS: 2712 11:41:54 -2273.376298 5.384389 BFGS: 2713 11:41:54 -2273.414215 5.491877 BFGS: 2714 11:41:55 -2273.449051 5.595613 BFGS: 2715 11:41:55 -2273.480926 5.702228 BFGS: 2716 11:41:56 -2273.509976 5.814005 BFGS: 2717 11:41:56 -2273.536838 5.923795 BFGS: 2718 11:41:57 -2273.561688 6.039083 BFGS: 2719 11:41:58 -2273.585781 6.145835 BFGS: 2720 11:41:58 -2273.609381 6.272053 BFGS: 2721 11:41:59 -2273.635316 6.341827 BFGS: 2722 11:41:59 -2273.664319 6.484562 BFGS: 2723 11:42:00 -2273.704116 6.431561 BFGS: 2724 11:42:01 -2273.755161 6.402109 BFGS: 2725 11:42:01 -2273.800402 6.141674 BFGS: 2726 11:42:02 -2273.830059 5.983474 BFGS: 2727 11:42:03 -2273.853850 5.803737 BFGS: 2728 11:42:04 -2273.873639 5.626000 BFGS: 2729 11:42:04 -2273.889488 5.580353 BFGS: 2730 11:42:05 -2273.898954 5.700681 BFGS: 2731 11:42:05 -2273.914412 6.032862 BFGS: 2732 11:42:06 -2273.931268 6.487606 BFGS: 2733 11:42:07 -2273.943219 6.742160 BFGS: 2734 11:42:08 -2273.953933 6.897340 BFGS: 2735 11:42:09 -2273.964312 6.952942 BFGS: 2736 11:42:09 -2273.974454 6.919522 BFGS: 2737 11:42:10 -2273.984400 6.731000 BFGS: 2738 11:42:11 -2273.991884 6.542427 BFGS: 2739 11:42:12 -2273.999105 6.300407 BFGS: 2740 11:42:12 -2274.003138 6.254842 BFGS: 2741 11:42:13 -2274.005902 6.278154 BFGS: 2742 11:42:13 -2274.007904 6.370918 BFGS: 2743 11:42:13 -2274.009667 6.483875 BFGS: 2744 11:42:14 -2274.010972 6.550385 BFGS: 2745 11:42:14 -2274.012162 6.601242 BFGS: 2746 11:42:15 -2274.013112 6.606420 BFGS: 2747 11:42:16 -2274.013783 6.605284 BFGS: 2748 11:42:16 -2274.014133 6.593758 BFGS: 2749 11:42:17 -2274.014323 6.591373 BFGS: 2750 11:42:17 -2274.014420 6.593369 BFGS: 2751 11:42:18 -2274.014489 6.599561 BFGS: 2752 11:42:19 -2274.014529 6.604682 BFGS: 2753 11:42:19 -2274.014570 6.609670 BFGS: 2754 11:42:19 -2274.014598 6.611520 BFGS: 2755 11:42:20 -2274.014626 6.611582 BFGS: 2756 11:42:20 -2274.014643 6.610865 BFGS: 2757 11:42:20 -2274.014654 6.610795 BFGS: 2758 11:42:21 -2274.014659 6.611343 BFGS: 2759 11:42:22 -2274.014663 6.612513 BFGS: 2760 11:42:22 -2274.014666 6.613248 BFGS: 2761 11:42:23 -2274.014669 6.613459 BFGS: 2762 11:42:23 -2274.014670 6.612477 BFGS: 2763 11:42:24 -2274.014671 6.611059 BFGS: 2764 11:42:25 -2274.014671 6.609657 BFGS: 2765 11:42:25 -2274.014672 6.608425 BFGS: 2766 11:42:26 -2274.014672 6.607726 BFGS: 2767 11:42:26 -2274.014672 6.606957 BFGS: 2768 11:42:27 -2274.014672 6.606942 BFGS: 2769 11:42:27 -2274.014672 6.607070 BFGS: 2770 11:42:28 -2274.014672 6.607132 BFGS: 2771 11:42:28 -2274.014672 6.607292 BFGS: 2772 11:42:29 -2274.014672 6.607434 BFGS: 2773 11:42:29 -2274.014672 6.607665 BFGS: 2774 11:42:30 -2274.014672 6.607957 BFGS: 2775 11:42:30 -2274.014672 6.608370 BFGS: 2776 11:42:31 -2274.014672 6.608902 BFGS: 2777 11:42:31 -2274.014672 6.609580 BFGS: 2778 11:42:32 -2274.014673 6.610358 BFGS: 2779 11:42:32 -2274.014675 6.611142 BFGS: 2780 11:42:33 -2274.014681 6.611661 BFGS: 2781 11:42:33 -2274.014695 6.611413 BFGS: 2782 11:42:34 -2274.014729 6.609400 BFGS: 2783 11:42:34 -2274.014816 6.603885 BFGS: 2784 11:42:35 -2274.015035 6.591751 BFGS: 2785 11:42:36 -2274.015594 6.567677 BFGS: 2786 11:42:36 -2274.017021 6.522429 BFGS: 2787 11:42:36 -2274.020681 6.442207 BFGS: 2788 11:42:37 -2274.029801 6.300137 BFGS: 2789 11:42:38 -2274.054321 6.045170 BFGS: 2790 11:42:38 -2274.116285 5.627261 BFGS: 2791 11:42:38 -2274.273638 6.088511 BFGS: 2792 11:42:39 -2274.522418 6.378018 BFGS: 2793 11:42:39 -2274.756812 6.440568 BFGS: 2794 11:42:40 -2274.998092 6.431282 BFGS: 2795 11:42:41 -2275.239560 6.515598 BFGS: 2796 11:42:41 -2275.481889 6.514001 BFGS: 2797 11:42:42 -2275.716062 6.454975 BFGS: 2798 11:42:42 -2275.946552 6.358117 BFGS: 2799 11:42:43 -2276.169634 6.234066 BFGS: 2800 11:42:43 -2276.389908 6.086734 BFGS: 2801 11:42:44 -2276.602776 5.924595 BFGS: 2802 11:42:44 -2276.805205 5.753250 BFGS: 2803 11:42:45 -2277.001920 5.578173 BFGS: 2804 11:42:45 -2277.190237 5.400382 BFGS: 2805 11:42:46 -2277.367640 5.222205 BFGS: 2806 11:42:46 -2277.539430 5.039585 BFGS: 2807 11:42:47 -2277.702489 4.862892 BFGS: 2808 11:42:47 -2277.859365 4.685179 BFGS: 2809 11:42:48 -2278.002919 4.516751 BFGS: 2810 11:42:48 -2278.145817 4.420515 BFGS: 2811 11:42:49 -2278.274798 4.446208 BFGS: 2812 11:42:49 -2278.406927 4.454091 BFGS: 2813 11:42:49 -2278.526331 4.482065 BFGS: 2814 11:42:50 -2278.645584 4.482449 BFGS: 2815 11:42:51 -2278.752359 4.564968 BFGS: 2816 11:42:51 -2278.864508 4.662545 BFGS: 2817 11:42:52 -2278.961979 4.776797 BFGS: 2818 11:42:52 -2279.063430 4.879880 BFGS: 2819 11:42:53 -2279.151863 4.983049 BFGS: 2820 11:42:53 -2279.245448 5.067689 BFGS: 2821 11:42:54 -2279.323154 5.170144 BFGS: 2822 11:42:54 -2279.405616 5.229661 BFGS: 2823 11:42:55 -2279.472358 5.325152 BFGS: 2824 11:42:55 -2279.542976 5.345474 BFGS: 2825 11:42:56 -2279.596011 5.441038 BFGS: 2826 11:42:56 -2279.653937 5.396550 BFGS: 2827 11:42:57 -2279.691995 5.505086 BFGS: 2828 11:42:57 -2279.736839 5.333016 BFGS: 2829 11:42:58 -2279.759343 5.483929 BFGS: 2830 11:42:58 -2279.785368 5.312130 BFGS: 2831 11:42:59 -2279.800398 5.469911 BFGS: 2832 11:42:59 -2279.815762 5.286043 BFGS: 2833 11:43:00 -2279.826142 5.432553 BFGS: 2834 11:43:00 -2279.836849 5.456444 BFGS: 2835 11:43:01 -2279.847044 5.343113 BFGS: 2836 11:43:01 -2279.853385 5.508256 BFGS: 2837 11:43:02 -2279.856274 5.446532 BFGS: 2838 11:43:02 -2279.858172 5.434824 BFGS: 2839 11:43:03 -2279.859453 5.498515 BFGS: 2840 11:43:03 -2279.860695 5.513679 BFGS: 2841 11:43:04 -2279.861677 5.587123 BFGS: 2842 11:43:04 -2279.862283 5.616017 BFGS: 2843 11:43:05 -2279.862671 5.638965 BFGS: 2844 11:43:05 -2279.862954 5.667925 BFGS: 2845 11:43:06 -2279.863111 5.670469 BFGS: 2846 11:43:06 -2279.863273 5.674092 BFGS: 2847 11:43:07 -2279.863324 5.681593 BFGS: 2848 11:43:07 -2279.863358 5.680755 BFGS: 2849 11:43:08 -2279.863373 5.683560 BFGS: 2850 11:43:08 -2279.863380 5.685548 BFGS: 2851 11:43:08 -2279.863385 5.689474 BFGS: 2852 11:43:09 -2279.863387 5.691210 BFGS: 2853 11:43:09 -2279.863390 5.694048 BFGS: 2854 11:43:10 -2279.863394 5.697323 BFGS: 2855 11:43:11 -2279.863406 5.702805 BFGS: 2856 11:43:11 -2279.863433 5.711295 BFGS: 2857 11:43:12 -2279.863502 5.724781 BFGS: 2858 11:43:13 -2279.863674 5.746419 BFGS: 2859 11:43:13 -2279.864113 5.780313 BFGS: 2860 11:43:13 -2279.865236 5.832949 BFGS: 2861 11:43:14 -2279.868121 5.917152 BFGS: 2862 11:43:14 -2279.874950 6.034686 BFGS: 2863 11:43:15 -2279.894466 6.219628 BFGS: 2864 11:43:16 -2279.941195 6.502835 BFGS: 2865 11:43:16 -2280.001762 6.672161 BFGS: 2866 11:43:17 -2280.073931 6.767377 BFGS: 2867 11:43:18 -2280.152550 6.847184 BFGS: 2868 11:43:18 -2280.242970 6.882840 BFGS: 2869 11:43:19 -2280.338342 6.910694 BFGS: 2870 11:43:19 -2280.438466 6.932497 BFGS: 2871 11:43:20 -2280.545347 6.930461 BFGS: 2872 11:43:21 -2280.659354 6.908039 BFGS: 2873 11:43:21 -2280.773988 6.893495 BFGS: 2874 11:43:22 -2280.897024 6.851727 BFGS: 2875 11:43:22 -2281.024122 6.795046 BFGS: 2876 11:43:23 -2281.156718 6.725741 BFGS: 2877 11:43:23 -2281.292560 6.647001 BFGS: 2878 11:43:24 -2281.434402 6.540937 BFGS: 2879 11:43:25 -2281.579320 6.420692 BFGS: 2880 11:43:25 -2281.734201 6.260967 BFGS: 2881 11:43:25 -2281.883782 6.113259 BFGS: 2882 11:43:26 -2282.053534 5.867801 BFGS: 2883 11:43:27 -2282.192428 5.728738 BFGS: 2884 11:43:27 -2282.402587 5.244913 BFGS: 2885 11:43:28 -2282.527532 5.118283 BFGS: 2886 11:43:28 -2282.724768 4.615334 BFGS: 2887 11:43:29 -2282.861112 4.359807 BFGS: 2888 11:43:30 -2283.024562 3.891223 BFGS: 2889 11:43:30 -2283.159117 3.523883 BFGS: 2890 11:43:30 -2283.300980 2.984524 BFGS: 2891 11:43:31 -2283.422937 2.457480 BFGS: 2892 11:43:31 -2283.531031 1.838899 BFGS: 2893 11:43:32 -2283.615743 1.188946 BFGS: 2894 11:43:32 -2283.675680 0.871175 BFGS: 2895 11:43:33 -2283.694060 0.867287 BFGS: 2896 11:43:33 -2283.697660 0.874893 BFGS: 2897 11:43:34 -2283.706159 0.619900 BFGS: 2898 11:43:34 -2283.710650 0.551494 BFGS: 2899 11:43:35 -2283.712200 0.492515 BFGS: 2900 11:43:35 -2283.712912 0.386282 BFGS: 2901 11:43:36 -2283.713260 0.397119 BFGS: 2902 11:43:36 -2283.713497 0.398029 BFGS: 2903 11:43:37 -2283.713605 0.379167 BFGS: 2904 11:43:37 -2283.713664 0.378617 BFGS: 2905 11:43:38 -2283.713706 0.374285 BFGS: 2906 11:43:38 -2283.713734 0.367143 BFGS: 2907 11:43:39 -2283.713753 0.363459 BFGS: 2908 11:43:40 -2283.713767 0.361110 BFGS: 2909 11:43:40 -2283.713774 0.362424 BFGS: 2910 11:43:41 -2283.713779 0.364625 BFGS: 2911 11:43:41 -2283.713781 0.367298 BFGS: 2912 11:43:42 -2283.713783 0.369724 BFGS: 2913 11:43:42 -2283.713783 0.371121 BFGS: 2914 11:43:43 -2283.713783 0.372614 BFGS: 2915 11:43:43 -2283.713783 0.372754 BFGS: 2916 11:43:44 -2283.713783 0.372834 BFGS: 2917 11:43:44 -2283.713783 0.372787 BFGS: 2918 11:43:44 -2283.713783 0.372569 BFGS: 2919 11:43:45 -2283.713783 0.372354 BFGS: 2920 11:43:45 -2283.713783 0.371935 BFGS: 2921 11:43:45 -2283.713784 0.371360 BFGS: 2922 11:43:45 -2283.713785 0.370426 BFGS: 2923 11:43:46 -2283.713786 0.369051 BFGS: 2924 11:43:46 -2283.713791 0.366901 BFGS: 2925 11:43:46 -2283.713804 0.367065 BFGS: 2926 11:43:46 -2283.713838 0.374981 BFGS: 2927 11:43:47 -2283.713924 0.386969 BFGS: 2928 11:43:47 -2283.714148 0.404772 BFGS: 2929 11:43:47 -2283.714718 0.429935 BFGS: 2930 11:43:48 -2283.716116 0.460263 BFGS: 2931 11:43:48 -2283.719245 0.479254 BFGS: 2932 11:43:48 -2283.724894 0.438259 BFGS: 2933 11:43:48 -2283.731433 0.284923 BFGS: 2934 11:43:48 -2283.734915 0.113006 BFGS: 2935 11:43:49 -2283.735554 0.020345 BFGS: 2936 11:43:49 -2283.735596 0.004731 BFGS: 2937 11:43:50 -2283.735597 0.001699 BFGS: 2938 11:43:50 -2283.735597 0.000644 BFGS: 2939 11:43:50 -2283.735597 0.000149 BFGS: 2940 11:43:50 -2283.735597 0.000055 BFGS: 2941 11:43:51 -2283.735597 0.000031 BFGS: 2942 11:43:51 -2283.735597 0.000007 BFGS: 2943 11:43:51 -2283.735597 0.000003 BFGS: 2944 11:43:52 -2283.735597 0.000001 BFGS: 2945 11:43:52 -2283.735597 0.000000 BFGS: 2946 11:43:52 -2283.735597 0.000000 BFGS: 2947 11:43:52 -2283.735597 0.000000 BFGS: 2948 11:43:53 -2283.735597 0.000000 BFGS: 2949 11:43:53 -2283.735597 0.000000 Minimization converged after 2949 steps. Maximum force component: 1.40470488577875e-08 eV/Angstrom Maximum stress component: 6.834670896756016e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.19470536 0.57301354 0.5539682 ] [0.80529464 0.07301354 0.9460318 ] [0.80529464 0.42698646 0.4460318 ] [0.19470536 0.92698646 0.0539682 ] [0.69410306 0.366599 0.69415668] [0.30589694 0.866599 0.80584332] [0.30589694 0.633401 0.30584332] [0.69410306 0.133401 0.19415668] [0.54510279 0.08538436 0.39523115] [0.45489721 0.58538436 0.10476885] [0.45489721 0.91461564 0.60476885] [0.54510279 0.41461564 0.89523115] [0.41249441 0.42392276 0.51971699] [0.58750559 0.92392276 0.98028301] [0.58750559 0.57607724 0.48028301] [0.41249441 0.07607724 0.01971699] [0.43878803 0.28651869 0.5834292 ] [0.56121197 0.78651869 0.9165708 ] [0.56121197 0.71348131 0.4165708 ] [0.43878803 0.21348131 0.0834292 ] [0.52193693 0.65325912 0.91198362] [0.47806307 0.15325912 0.58801638] [0.47806307 0.34674088 0.08801638] [0.52193693 0.84674088 0.41198362] [0.57976481 0.21736433 0.78143259] [0.42023519 0.71736433 0.71856741] [0.42023519 0.78263567 0.21856741] [0.57976481 0.28263567 0.28143259] [0.30417296 0.35902978 0.52284403] [0.69582704 0.85902978 0.97715597] [0.69582704 0.64097022 0.47715597] [0.30417296 0.14097022 0.02284403] [0.19225638 0.1995842 0.02143273] [0.80774362 0.6995842 0.47856727] [0.80774362 0.8004158 0.97856727] [0.19225638 0.3004158 0.52143273] [0.19985376 0.17210725 0.2945562 ] [0.80014624 0.67210725 0.2054438 ] [0.80014624 0.82789275 0.7054438 ] [0.19985376 0.32789275 0.7945562 ] [0.93065452 0.36071151 0.2089209 ] [0.06934548 0.86071151 0.2910791 ] [0.06934548 0.63928849 0.7910791 ] [0.93065452 0.13928849 0.7089209 ] [0.61653985 0.64874967 0.75097503] [0.38346015 0.14874967 0.74902497] [0.38346015 0.35125033 0.24902497] [0.61653985 0.85125033 0.25097503] [0.05328564 0.38735909 0.97070784] [0.94671436 0.88735909 0.52929216] [0.94671436 0.61264091 0.02929216] [0.05328564 0.11264091 0.47070784]] cellpar = Cell([[3.9390506871347806, 2.1207424941642448e-17, 3.071969822026872], [-1.7069356093553667e-16, 4.325838951216981, 1.0803137110461721e-17], [-3.7600320623017196, -1.0431699311963143e-16, 0.5436582069055387]]) forces = [[ 9.80470176e-09 -1.95702427e-09 6.93524980e-09] [-9.80470176e-09 -1.95702427e-09 -6.93524980e-09] [-9.80470176e-09 1.95702427e-09 -6.93524980e-09] [ 9.80470176e-09 1.95702427e-09 6.93524980e-09] [ 1.86365085e-09 1.07698969e-08 -2.73189836e-10] [-1.86365085e-09 1.07698969e-08 2.73189836e-10] [-1.86365085e-09 -1.07698969e-08 2.73189836e-10] [ 1.86365085e-09 -1.07698969e-08 -2.73189836e-10] [ 1.21751075e-09 6.52823007e-09 -4.22444793e-09] [-1.21751075e-09 6.52823007e-09 4.22444793e-09] [-1.21751075e-09 -6.52823007e-09 4.22444793e-09] [ 1.21751075e-09 -6.52823007e-09 -4.22444793e-09] [ 1.88935674e-09 2.72528988e-09 -1.36745482e-09] [-1.88935674e-09 2.72528988e-09 1.36745482e-09] [-1.88935674e-09 -2.72528988e-09 1.36745482e-09] [ 1.88935674e-09 -2.72528988e-09 -1.36745482e-09] [ 1.13056674e-09 -1.08346499e-08 -5.79345875e-09] [-1.13056674e-09 -1.08346499e-08 5.79345875e-09] [-1.13056674e-09 1.08346499e-08 5.79345875e-09] [ 1.13056674e-09 1.08346499e-08 -5.79345875e-09] [-5.51515737e-09 1.00148809e-08 1.45928148e-09] [ 5.51515737e-09 1.00148809e-08 -1.45928148e-09] [ 5.51515737e-09 -1.00148809e-08 -1.45928148e-09] [-5.51515737e-09 -1.00148809e-08 1.45928148e-09] [ 2.49757984e-09 -2.07443971e-09 9.66670915e-09] [-2.49757984e-09 -2.07443971e-09 -9.66670915e-09] [-2.49757984e-09 2.07443971e-09 -9.66670915e-09] [ 2.49757984e-09 2.07443971e-09 9.66670915e-09] [-2.28420637e-09 -6.53387629e-10 -4.22137088e-10] [ 2.28420637e-09 -6.53387629e-10 4.22137088e-10] [ 2.28420637e-09 6.53387629e-10 4.22137088e-10] [-2.28420637e-09 6.53387629e-10 -4.22137088e-10] [ 2.33227354e-09 1.10383119e-09 1.71240271e-09] [-2.33227354e-09 1.10383119e-09 -1.71240271e-09] [-2.33227354e-09 -1.10383119e-09 -1.71240271e-09] [ 2.33227354e-09 -1.10383119e-09 1.71240271e-09] [ 1.25079585e-08 -5.37149431e-10 7.65131519e-09] [-1.25079585e-08 -5.37149431e-10 -7.65131519e-09] [-1.25079585e-08 5.37149431e-10 -7.65131519e-09] [ 1.25079585e-08 5.37149431e-10 7.65131519e-09] [ 5.57613663e-09 6.37532497e-09 -2.62492924e-09] [-5.57613663e-09 6.37532497e-09 2.62492924e-09] [-5.57613663e-09 -6.37532497e-09 2.62492924e-09] [ 5.57613663e-09 -6.37532497e-09 -2.62492924e-09] [ 1.40470489e-08 -2.67606096e-09 7.66344293e-09] [-1.40470489e-08 -2.67606096e-09 -7.66344293e-09] [-1.40470489e-08 2.67606096e-09 -7.66344293e-09] [ 1.40470489e-08 2.67606096e-09 7.66344293e-09] [ 4.50266582e-09 -5.11730431e-10 6.18756009e-09] [-4.50266582e-09 -5.11730431e-10 -6.18756009e-09] [-4.50266582e-09 5.11730431e-10 -6.18756009e-09] [ 4.50266582e-09 5.11730431e-10 6.18756009e-09]] stress = [-3.04429772e-10 6.83467090e-10 2.19447299e-10 1.34330788e-25 -1.82476767e-10 -2.77968753e-26] energy per atom = -43.917992249798274 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0