element(s): ['F', 'I'] AFLOW prototype label: A5B_mC120_15_e12f_e2f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.6517', '0.45842305', '1.5208955', '127.6602', '0.74365727', '0.0025570237', '0.65344788', '0.53583903', '0.80101086', '0.48052903', '0.53314064', '0.66303546', '0.7236138', '0.83599183', '0.91227143', '0.76036868', '0.046789159', '0.0073173258', '0.91898955', '0.88637847', '0.0088772038', '0.82163968', '0.99968363', '0.8753355', '0.66475537', '0.16426058', '0.8728556', '0.5045519', '0.90154687', '0.62274475', '0.58554497', '0.15142228', '0.71535176', '0.69986145', '0.86289838', '0.72086067', '0.62107429', '0.9295729', '0.58427871', '0.50321457', '0.21536097', '0.57865321', '0.80287935', '0.055970422', '0.94662414', '0.61809074', '0.06128422', '0.65393483'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'I', 'I', 'I'] representative atom coordinates = [[0. 0.74365727 0.25 ] [0.15344788 0.03583903 0.80101086] [0.98052903 0.03314064 0.66303546] [0.2236138 0.33599183 0.91227143] [0.26036868 0.54678916 0.00731733] [0.41898955 0.38637847 0.0088772 ] [0.32163968 0.49968363 0.8753355 ] [0.16475537 0.66426058 0.8728556 ] [0.0045519 0.40154687 0.62274475] [0.08554497 0.65142228 0.71535176] [0.19986145 0.36289838 0.72086067] [0.62107429 0.9295729 0.58427871] [0.00321457 0.71536097 0.57865321] [0. 0.00255702 0.25 ] [0.30287935 0.55597042 0.94662414] [0.11809074 0.56128422 0.65393483]] spacegroup = 15 cell = [[15.6517, 0, 0], [0, 7.1751, 0], [-14.544069672637, 0, 18.844867166353]] ========================================= Step Time Energy fmax BFGS: 0 16:06:48 -183.509755 7.454355 BFGS: 1 16:06:48 -189.990320 1.924932 BFGS: 2 16:06:49 -190.957507 0.914459 BFGS: 3 16:06:49 -191.356245 0.816798 BFGS: 4 16:06:49 -191.593196 0.914090 BFGS: 5 16:06:49 -192.008972 1.032685 BFGS: 6 16:06:49 -192.430255 1.119918 BFGS: 7 16:06:49 -192.870455 1.192539 BFGS: 8 16:06:49 -193.326838 1.258120 BFGS: 9 16:06:49 -193.796430 1.320268 BFGS: 10 16:06:49 -194.276020 1.379555 BFGS: 11 16:06:50 -194.764044 1.436818 BFGS: 12 16:06:50 -195.258554 1.492561 BFGS: 13 16:06:50 -195.758557 1.547653 BFGS: 14 16:06:50 -196.262929 1.601457 BFGS: 15 16:06:50 -196.771132 1.654690 BFGS: 16 16:06:50 -197.282453 1.741814 BFGS: 17 16:06:51 -197.796414 1.833867 BFGS: 18 16:06:51 -198.313099 1.921992 BFGS: 19 16:06:51 -198.831610 2.007789 BFGS: 20 16:06:51 -199.351587 2.090228 BFGS: 21 16:06:51 -199.872492 2.169505 BFGS: 22 16:06:51 -200.395747 2.244668 BFGS: 23 16:06:51 -200.922778 2.315492 BFGS: 24 16:06:51 -201.458415 2.379336 BFGS: 25 16:06:52 -202.008898 2.433782 BFGS: 26 16:06:52 -202.584705 2.476013 BFGS: 27 16:06:52 -203.198257 2.501308 BFGS: 28 16:06:52 -203.868810 2.508302 BFGS: 29 16:06:53 -204.618847 2.491980 BFGS: 30 16:06:53 -205.475652 2.447586 BFGS: 31 16:06:53 -206.466986 2.390684 BFGS: 32 16:06:54 -207.605685 2.409934 BFGS: 33 16:06:54 -208.887649 2.415879 BFGS: 34 16:06:55 -210.619849 2.407706 BFGS: 35 16:06:55 -212.910287 2.368653 BFGS: 36 16:06:56 -215.489229 2.526073 BFGS: 37 16:06:56 -218.288829 2.962273 BFGS: 38 16:06:57 -220.878350 3.674374 BFGS: 39 16:06:57 -223.061457 5.180122 BFGS: 40 16:06:58 -225.053292 6.778555 BFGS: 41 16:06:59 -226.411031 7.006572 BFGS: 42 16:06:59 -228.896423 4.690170 BFGS: 43 16:06:59 -231.493235 3.663949 BFGS: 44 16:06:59 -233.523393 3.217463 BFGS: 45 16:07:00 -235.511958 3.489990 BFGS: 46 16:07:00 -238.388286 3.927559 BFGS: 47 16:07:00 -242.637846 4.659371 BFGS: 48 16:07:00 -246.928015 5.318865 BFGS: 49 16:07:00 -251.182787 4.494212 BFGS: 50 16:07:00 -253.106282 4.948085 BFGS: 51 16:07:01 -255.547357 4.122597 BFGS: 52 16:07:01 -257.269572 3.206972 BFGS: 53 16:07:01 -258.984988 3.730967 BFGS: 54 16:07:02 -260.769841 4.274196 BFGS: 55 16:07:02 -262.515322 5.116595 BFGS: 56 16:07:02 -265.625871 5.973120 BFGS: 57 16:07:02 -269.164142 5.911615 BFGS: 58 16:07:02 -271.627908 3.049102 BFGS: 59 16:07:02 -273.158662 2.945319 BFGS: 60 16:07:03 -274.840352 2.983686 BFGS: 61 16:07:03 -276.490962 2.937909 BFGS: 62 16:07:03 -278.122952 3.091376 BFGS: 63 16:07:04 -279.713899 3.227003 BFGS: 64 16:07:04 -281.266245 3.348492 BFGS: 65 16:07:05 -282.776816 3.579082 BFGS: 66 16:07:05 -284.258101 3.807532 BFGS: 67 16:07:06 -285.725175 4.059569 BFGS: 68 16:07:06 -287.194967 4.342304 BFGS: 69 16:07:06 -288.674729 4.663685 BFGS: 70 16:07:07 -290.159852 5.013637 BFGS: 71 16:07:07 -291.624938 5.373970 BFGS: 72 16:07:07 -293.019068 5.708656 BFGS: 73 16:07:08 -294.294156 5.968998 BFGS: 74 16:07:08 -295.490113 6.112459 BFGS: 75 16:07:08 -296.704020 6.135932 BFGS: 76 16:07:09 -297.968866 6.066388 BFGS: 77 16:07:09 -299.267550 5.925671 BFGS: 78 16:07:09 -300.572122 5.723324 BFGS: 79 16:07:09 -301.853997 5.465915 BFGS: 80 16:07:10 -303.090878 5.153724 BFGS: 81 16:07:10 -304.268029 4.799287 BFGS: 82 16:07:10 -305.378122 4.406561 BFGS: 83 16:07:11 -306.416770 3.986346 BFGS: 84 16:07:11 -307.381432 3.548344 BFGS: 85 16:07:12 -308.270183 3.104202 BFGS: 86 16:07:12 -309.082551 2.662481 BFGS: 87 16:07:12 -309.821524 2.234755 BFGS: 88 16:07:13 -310.493202 1.872532 BFGS: 89 16:07:13 -311.106877 1.745756 BFGS: 90 16:07:14 -311.672826 1.616516 BFGS: 91 16:07:14 -312.202078 1.487660 BFGS: 92 16:07:15 -312.704615 1.362270 BFGS: 93 16:07:15 -313.189366 1.245853 BFGS: 94 16:07:16 -313.664600 1.218740 BFGS: 95 16:07:16 -314.137751 1.224174 BFGS: 96 16:07:17 -314.614059 1.231086 BFGS: 97 16:07:17 -315.097434 1.288863 BFGS: 98 16:07:17 -315.575647 1.479090 BFGS: 99 16:07:18 -316.051312 1.674187 BFGS: 100 16:07:19 -316.527355 1.872602 BFGS: 101 16:07:19 -317.007899 2.072869 BFGS: 102 16:07:20 -317.497405 2.274122 BFGS: 103 16:07:20 -317.999882 2.474546 BFGS: 104 16:07:21 -318.520738 2.674250 BFGS: 105 16:07:21 -319.066479 2.872695 BFGS: 106 16:07:22 -319.644082 3.068229 BFGS: 107 16:07:22 -320.263410 3.261233 BFGS: 108 16:07:22 -320.937305 3.479069 BFGS: 109 16:07:22 -321.684304 3.713275 BFGS: 110 16:07:23 -322.528345 3.958234 BFGS: 111 16:07:23 -323.505007 4.210898 BFGS: 112 16:07:23 -324.657375 4.488716 BFGS: 113 16:07:23 -326.017661 4.768916 BFGS: 114 16:07:24 -327.511243 5.073190 BFGS: 115 16:07:24 -328.822440 5.320477 BFGS: 116 16:07:24 -329.769674 5.333240 BFGS: 117 16:07:24 -330.656102 5.016685 BFGS: 118 16:07:24 -331.633838 4.686037 BFGS: 119 16:07:24 -332.677382 4.336791 BFGS: 120 16:07:25 -333.760482 4.048000 BFGS: 121 16:07:25 -334.870040 3.926734 BFGS: 122 16:07:26 -335.996309 3.949086 BFGS: 123 16:07:26 -337.134094 4.524285 BFGS: 124 16:07:26 -338.278837 5.087980 BFGS: 125 16:07:27 -339.428014 5.655873 BFGS: 126 16:07:27 -340.579497 6.211874 BFGS: 127 16:07:27 -341.731657 6.770616 BFGS: 128 16:07:28 -342.884330 7.319807 BFGS: 129 16:07:28 -344.037237 7.871284 BFGS: 130 16:07:29 -345.190800 8.418084 BFGS: 131 16:07:30 -346.345185 8.968718 BFGS: 132 16:07:30 -347.499039 9.539977 BFGS: 133 16:07:31 -348.655438 10.136049 BFGS: 134 16:07:31 -349.822894 10.674406 BFGS: 135 16:07:32 -351.008365 11.275653 BFGS: 136 16:07:32 -352.230069 11.704187 BFGS: 137 16:07:32 -353.505377 12.415006 BFGS: 138 16:07:33 -354.925370 11.873120 BFGS: 139 16:07:34 -356.344528 11.263456 BFGS: 140 16:07:34 -357.757253 10.634209 BFGS: 141 16:07:35 -359.158479 10.028792 BFGS: 142 16:07:35 -360.544758 9.478542 BFGS: 143 16:07:36 -361.914538 8.994182 BFGS: 144 16:07:36 -363.269399 8.568829 BFGS: 145 16:07:37 -364.614746 8.182885 BFGS: 146 16:07:37 -365.958391 7.818692 BFGS: 147 16:07:38 -367.306457 7.464194 BFGS: 148 16:07:38 -368.661162 7.556996 BFGS: 149 16:07:38 -370.021124 7.855996 BFGS: 150 16:07:39 -371.382889 8.130492 BFGS: 151 16:07:39 -372.740974 8.374871 BFGS: 152 16:07:40 -374.088598 8.582873 BFGS: 153 16:07:40 -375.420800 8.751142 BFGS: 154 16:07:41 -376.733768 8.877694 BFGS: 155 16:07:41 -378.029086 8.967010 BFGS: 156 16:07:42 -379.311566 9.027046 BFGS: 157 16:07:42 -380.587419 9.065497 BFGS: 158 16:07:43 -381.861287 9.087243 BFGS: 159 16:07:44 -383.136133 9.094917 BFGS: 160 16:07:44 -384.412335 9.089766 BFGS: 161 16:07:46 -385.689583 9.070569 BFGS: 162 16:07:47 -386.967370 9.036342 BFGS: 163 16:07:47 -388.243357 8.988051 BFGS: 164 16:07:48 -389.514398 8.923863 BFGS: 165 16:07:49 -390.776702 9.543948 BFGS: 166 16:07:49 -392.025286 10.312213 BFGS: 167 16:07:50 -393.255304 11.028880 BFGS: 168 16:07:50 -394.464246 11.678119 BFGS: 169 16:07:51 -395.652764 12.252215 BFGS: 170 16:07:51 -396.825707 12.752936 BFGS: 171 16:07:52 -397.989898 13.190818 BFGS: 172 16:07:52 -399.152573 13.575531 BFGS: 173 16:07:53 -400.317454 13.918166 BFGS: 174 16:07:53 -401.484726 14.224030 BFGS: 175 16:07:54 -402.652720 14.492756 BFGS: 176 16:07:55 -403.820681 14.715462 BFGS: 177 16:07:55 -404.987176 14.895013 BFGS: 178 16:07:56 -406.151753 15.034801 BFGS: 179 16:07:56 -407.314272 15.139729 BFGS: 180 16:07:57 -408.475590 15.215826 BFGS: 181 16:07:57 -409.636686 15.265867 BFGS: 182 16:07:58 -410.798190 15.291023 BFGS: 183 16:07:59 -411.960130 15.290639 BFGS: 184 16:07:59 -413.122220 15.261682 BFGS: 185 16:08:00 -414.283408 15.204927 BFGS: 186 16:08:00 -415.442898 15.113636 BFGS: 187 16:08:01 -416.597729 14.993503 BFGS: 188 16:08:01 -417.745891 14.841694 BFGS: 189 16:08:02 -418.885235 14.664739 BFGS: 190 16:08:02 -420.014631 14.464145 BFGS: 191 16:08:03 -421.133691 14.246088 BFGS: 192 16:08:03 -422.242479 14.012908 BFGS: 193 16:08:04 -423.341720 13.767920 BFGS: 194 16:08:04 -424.431827 13.515406 BFGS: 195 16:08:05 -425.513946 13.252403 BFGS: 196 16:08:05 -426.588880 12.988272 BFGS: 197 16:08:06 -427.659246 12.714509 BFGS: 198 16:08:07 -428.725935 12.444073 BFGS: 199 16:08:07 -429.791066 12.163737 BFGS: 200 16:08:07 -430.852796 11.879600 BFGS: 201 16:08:08 -431.911530 11.576549 BFGS: 202 16:08:08 -432.961418 11.260820 BFGS: 203 16:08:09 -434.000664 10.907542 BFGS: 204 16:08:09 -435.019049 10.537845 BFGS: 205 16:08:10 -436.019077 10.112333 BFGS: 206 16:08:10 -436.987438 9.706907 BFGS: 207 16:08:11 -437.944603 9.255648 BFGS: 208 16:08:11 -438.877249 9.007721 BFGS: 209 16:08:12 -439.814584 8.934423 BFGS: 210 16:08:13 -440.750955 8.835514 BFGS: 211 16:08:13 -441.699180 8.743484 BFGS: 212 16:08:14 -442.658460 8.614196 BFGS: 213 16:08:15 -443.627993 8.509954 BFGS: 214 16:08:15 -444.607538 8.356656 BFGS: 215 16:08:16 -445.592147 8.234589 BFGS: 216 16:08:17 -446.581543 8.065252 BFGS: 217 16:08:17 -447.571248 7.919464 BFGS: 218 16:08:18 -448.561519 7.743083 BFGS: 219 16:08:18 -449.550283 7.593249 BFGS: 220 16:08:19 -450.537241 7.477420 BFGS: 221 16:08:19 -451.522661 7.343910 BFGS: 222 16:08:19 -452.506355 7.194666 BFGS: 223 16:08:19 -453.488417 7.030687 BFGS: 224 16:08:20 -454.469883 6.850717 BFGS: 225 16:08:20 -455.450775 6.657673 BFGS: 226 16:08:21 -456.430447 6.455300 BFGS: 227 16:08:21 -457.408570 6.251681 BFGS: 228 16:08:22 -458.385508 6.142893 BFGS: 229 16:08:22 -459.360981 6.174637 BFGS: 230 16:08:23 -460.335756 6.247268 BFGS: 231 16:08:23 -461.310288 6.324879 BFGS: 232 16:08:24 -462.285208 6.408772 BFGS: 233 16:08:25 -463.260399 6.498938 BFGS: 234 16:08:25 -464.236604 6.594922 BFGS: 235 16:08:26 -465.216014 6.696426 BFGS: 236 16:08:27 -466.202588 6.800076 BFGS: 237 16:08:27 -467.203880 6.906675 BFGS: 238 16:08:28 -468.229565 7.022899 BFGS: 239 16:08:28 -469.297276 7.152047 BFGS: 240 16:08:29 -470.417692 7.929812 BFGS: 241 16:08:29 -471.564026 8.349102 BFGS: 242 16:08:30 -472.860330 8.438676 BFGS: 243 16:08:31 -474.295509 8.464906 BFGS: 244 16:08:31 -475.910875 8.422405 BFGS: 245 16:08:32 -477.748926 8.281978 BFGS: 246 16:08:33 -479.853189 8.182557 BFGS: 247 16:08:33 -482.261990 8.309828 BFGS: 248 16:08:34 -485.041145 8.433747 BFGS: 249 16:08:35 -487.265188 8.507168 BFGS: 250 16:08:35 -490.889483 8.548050 BFGS: 251 16:08:36 -494.228646 8.646003 BFGS: 252 16:08:36 -497.369869 8.766655 BFGS: 253 16:08:36 -500.331398 8.890965 BFGS: 254 16:08:37 -503.126585 8.992856 BFGS: 255 16:08:37 -505.766369 9.071675 BFGS: 256 16:08:38 -508.256487 9.124373 BFGS: 257 16:08:38 -510.582974 9.149145 BFGS: 258 16:08:38 -512.726472 9.148134 BFGS: 259 16:08:38 -514.672891 9.126012 BFGS: 260 16:08:39 -516.424680 9.084765 BFGS: 261 16:08:39 -518.000752 9.027497 BFGS: 262 16:08:39 -519.431235 8.953659 BFGS: 263 16:08:40 -520.747813 8.863908 BFGS: 264 16:08:40 -521.976626 8.757854 BFGS: 265 16:08:40 -523.138639 8.638823 BFGS: 266 16:08:41 -524.248196 8.508880 BFGS: 267 16:08:41 -525.316646 8.373035 BFGS: 268 16:08:42 -526.350766 8.233657 BFGS: 269 16:08:42 -527.356990 8.096128 BFGS: 270 16:08:43 -528.338452 7.960617 BFGS: 271 16:08:43 -529.299170 7.832177 BFGS: 272 16:08:43 -530.240212 7.708393 BFGS: 273 16:08:44 -531.164480 7.595572 BFGS: 274 16:08:44 -532.072325 7.487199 BFGS: 275 16:08:45 -532.965982 7.392731 BFGS: 276 16:08:45 -533.845221 7.299193 BFGS: 277 16:08:46 -534.712465 7.220559 BFGS: 278 16:08:46 -535.567478 7.142350 BFGS: 279 16:08:47 -536.411926 7.081264 BFGS: 280 16:08:47 -537.247088 7.013668 BFGS: 281 16:08:48 -538.072376 6.970124 BFGS: 282 16:08:48 -538.892467 6.911837 BFGS: 283 16:08:49 -539.702322 6.880799 BFGS: 284 16:08:49 -540.511236 6.837178 BFGS: 285 16:08:50 -541.311247 6.810784 BFGS: 286 16:08:50 -542.112524 6.784414 BFGS: 287 16:08:50 -542.907945 6.763111 BFGS: 288 16:08:51 -543.706297 6.750130 BFGS: 289 16:08:51 -544.501528 6.736596 BFGS: 290 16:08:52 -545.300962 6.732886 BFGS: 291 16:08:52 -546.100086 6.729207 BFGS: 292 16:08:53 -546.904207 6.733266 BFGS: 293 16:08:53 -547.709584 6.735365 BFGS: 294 16:08:54 -548.520589 6.899356 BFGS: 295 16:08:55 -549.333723 7.064042 BFGS: 296 16:08:55 -550.151972 7.217159 BFGS: 297 16:08:56 -550.972270 7.361230 BFGS: 298 16:08:56 -551.794559 7.493534 BFGS: 299 16:08:57 -552.617651 7.618566 BFGS: 300 16:08:57 -553.431509 7.666580 BFGS: 301 16:08:57 -554.186909 7.750046 BFGS: 302 16:08:58 -554.941752 7.803879 BFGS: 303 16:08:58 -555.662847 7.872630 BFGS: 304 16:08:59 -556.380270 7.972524 BFGS: 305 16:08:59 -557.091784 8.080440 BFGS: 306 16:09:00 -557.812452 8.222144 BFGS: 307 16:09:00 -558.537578 8.364758 BFGS: 308 16:09:01 -559.275997 8.534860 BFGS: 309 16:09:01 -560.021832 8.700615 BFGS: 310 16:09:02 -560.780992 8.887717 BFGS: 311 16:09:02 -561.548908 9.068349 BFGS: 312 16:09:03 -562.328577 9.264459 BFGS: 313 16:09:03 -563.117051 9.453648 BFGS: 314 16:09:04 -563.915921 9.652247 BFGS: 315 16:09:04 -564.722341 9.843503 BFGS: 316 16:09:04 -565.537488 10.042127 BFGS: 317 16:09:05 -566.359106 10.233110 BFGS: 318 16:09:05 -567.188636 10.430580 BFGS: 319 16:09:05 -568.023939 10.620376 BFGS: 320 16:09:06 -568.865904 10.815461 BFGS: 321 16:09:06 -569.712885 11.001926 BFGS: 322 16:09:07 -570.565696 11.193882 BFGS: 323 16:09:07 -571.421746 11.376159 BFGS: 324 16:09:08 -572.282673 11.566372 BFGS: 325 16:09:09 -573.147136 11.744174 BFGS: 326 16:09:09 -574.015111 11.930124 BFGS: 327 16:09:10 -574.886794 12.106827 BFGS: 328 16:09:10 -575.761773 12.291772 BFGS: 329 16:09:10 -576.640333 12.466600 BFGS: 330 16:09:11 -577.521325 12.645098 BFGS: 331 16:09:11 -578.405845 12.818068 BFGS: 332 16:09:12 -579.292896 12.992026 BFGS: 333 16:09:13 -580.183322 13.162307 BFGS: 334 16:09:13 -581.075367 13.329940 BFGS: 335 16:09:13 -581.970931 13.496641 BFGS: 336 16:09:14 -582.868122 13.655547 BFGS: 337 16:09:14 -583.768496 13.816257 BFGS: 338 16:09:14 -584.670970 13.969019 BFGS: 339 16:09:15 -585.576718 14.119682 BFGS: 340 16:09:15 -586.483041 14.257582 BFGS: 341 16:09:15 -587.392709 14.396687 BFGS: 342 16:09:16 -588.303590 14.518856 BFGS: 343 16:09:16 -589.217113 14.641820 BFGS: 344 16:09:16 -590.130211 14.743380 BFGS: 345 16:09:17 -591.046251 14.847718 BFGS: 346 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5.169711 BFGS: 1425 16:15:16 -1032.289670 5.189789 BFGS: 1426 16:15:16 -1032.384701 5.209794 BFGS: 1427 16:15:16 -1032.479711 5.228577 BFGS: 1428 16:15:17 -1032.574697 5.247554 BFGS: 1429 16:15:17 -1032.670509 5.262088 BFGS: 1430 16:15:17 -1032.765296 5.281738 BFGS: 1431 16:15:18 -1032.860773 5.296298 BFGS: 1432 16:15:18 -1032.955549 5.314019 BFGS: 1433 16:15:18 -1033.050933 5.327530 BFGS: 1434 16:15:19 -1033.145804 5.343211 BFGS: 1435 16:15:19 -1033.241292 5.355270 BFGS: 1436 16:15:19 -1033.336383 5.369188 BFGS: 1437 16:15:20 -1033.431831 5.380077 BFGS: 1438 16:15:20 -1033.526936 5.392274 BFGS: 1439 16:15:20 -1033.622525 5.401887 BFGS: 1440 16:15:21 -1033.717838 5.412384 BFGS: 1441 16:15:21 -1033.813830 5.419918 BFGS: 1442 16:15:21 -1033.909446 5.428878 BFGS: 1443 16:15:21 -1034.005727 5.434745 BFGS: 1444 16:15:22 -1034.101855 5.442548 BFGS: 1445 16:15:22 -1034.198344 5.446931 BFGS: 1446 16:15:23 -1034.294587 5.452182 BFGS: 1447 16:15:23 -1034.391431 5.454862 BFGS: 1448 16:15:23 -1034.488140 5.458060 BFGS: 1449 16:15:24 -1034.585336 5.459067 BFGS: 1450 16:15:24 -1034.682449 5.460574 BFGS: 1451 16:15:24 -1034.780164 5.459587 BFGS: 1452 16:15:24 -1034.877704 5.459107 BFGS: 1453 16:15:25 -1034.975975 5.455786 BFGS: 1454 16:15:25 -1035.074129 5.453323 BFGS: 1455 16:15:25 -1035.172860 5.448770 BFGS: 1456 16:15:26 -1035.271341 5.444711 BFGS: 1457 16:15:26 -1035.370574 5.437784 BFGS: 1458 16:15:26 -1035.469538 5.431807 BFGS: 1459 16:15:27 -1035.569287 5.423190 BFGS: 1460 16:15:27 -1035.668469 5.425146 BFGS: 1461 16:15:27 -1035.768577 5.431065 BFGS: 1462 16:15:27 -1035.868475 5.436865 BFGS: 1463 16:15:28 -1035.968918 5.440264 BFGS: 1464 16:15:28 -1036.069247 5.443916 BFGS: 1465 16:15:28 -1036.170194 5.445534 BFGS: 1466 16:15:29 -1036.270715 5.446791 BFGS: 1467 16:15:29 -1036.371899 5.445837 BFGS: 1468 16:15:30 -1036.473012 5.445518 BFGS: 1469 16:15:30 -1036.574131 5.442701 BFGS: 1470 16:15:31 -1036.675544 5.440474 BFGS: 1471 16:15:32 -1036.777233 5.435646 BFGS: 1472 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BFGS: 1496 16:15:40 -1039.331394 4.979205 BFGS: 1497 16:15:41 -1039.433059 4.945775 BFGS: 1498 16:15:41 -1039.534010 4.914159 BFGS: 1499 16:15:42 -1039.634881 4.880889 BFGS: 1500 16:15:42 -1039.735619 4.847607 BFGS: 1501 16:15:42 -1039.835824 4.812426 BFGS: 1502 16:15:43 -1039.936069 4.778104 BFGS: 1503 16:15:43 -1040.036047 4.741797 BFGS: 1504 16:15:43 -1040.135039 4.703503 BFGS: 1505 16:15:44 -1040.235069 4.667845 BFGS: 1506 16:15:44 -1040.334002 4.630427 BFGS: 1507 16:15:44 -1040.433810 4.592578 BFGS: 1508 16:15:45 -1040.531826 4.552852 BFGS: 1509 16:15:45 -1040.630671 4.514484 BFGS: 1510 16:15:45 -1040.728211 4.475207 BFGS: 1511 16:15:46 -1040.826504 4.436114 BFGS: 1512 16:15:46 -1040.923745 4.395776 BFGS: 1513 16:15:46 -1041.021545 4.356158 BFGS: 1514 16:15:46 -1041.118390 4.315332 BFGS: 1515 16:15:47 -1041.215359 4.275313 BFGS: 1516 16:15:47 -1041.311555 4.234235 BFGS: 1517 16:15:47 -1041.408002 4.193999 BFGS: 1518 16:15:48 -1041.503896 4.152603 BFGS: 1519 16:15:48 -1041.599668 4.111567 BFGS: 1520 16:15:48 -1041.695051 4.070369 BFGS: 1521 16:15:49 -1041.790319 4.029697 BFGS: 1522 16:15:49 -1041.885284 3.988526 BFGS: 1523 16:15:49 -1041.979913 3.948427 BFGS: 1524 16:15:49 -1042.074260 3.907027 BFGS: 1525 16:15:50 -1042.168168 3.867348 BFGS: 1526 16:15:50 -1042.261736 3.825728 BFGS: 1527 16:15:50 -1042.355115 3.786500 BFGS: 1528 16:15:51 -1042.448277 3.746449 BFGS: 1529 16:15:51 -1042.541200 3.729211 BFGS: 1530 16:15:51 -1042.633816 3.713305 BFGS: 1531 16:15:51 -1042.726179 3.696727 BFGS: 1532 16:15:51 -1042.818143 3.679939 BFGS: 1533 16:15:51 -1042.909687 3.662975 BFGS: 1534 16:15:51 -1043.001065 3.645993 BFGS: 1535 16:15:52 -1043.092312 3.629056 BFGS: 1536 16:15:52 -1043.183028 3.612123 BFGS: 1537 16:15:52 -1043.273746 3.595124 BFGS: 1538 16:15:52 -1043.364124 3.577865 BFGS: 1539 16:15:53 -1043.454341 3.560698 BFGS: 1540 16:15:53 -1043.544111 3.543399 BFGS: 1541 16:15:53 -1043.633832 3.526227 BFGS: 1542 16:15:53 -1043.722947 3.508785 BFGS: 1543 16:15:54 -1043.812200 3.491834 BFGS: 1544 16:15:54 -1043.900920 3.473785 BFGS: 1545 16:15:55 -1043.989390 3.456342 BFGS: 1546 16:15:55 -1044.077623 3.439227 BFGS: 1547 16:15:56 -1044.165757 3.422114 BFGS: 1548 16:15:56 -1044.253640 3.405002 BFGS: 1549 16:15:57 -1044.341377 3.388706 BFGS: 1550 16:15:57 -1044.428757 3.370980 BFGS: 1551 16:15:58 -1044.515945 3.354057 BFGS: 1552 16:15:58 -1044.602881 3.337178 BFGS: 1553 16:15:59 -1044.689758 3.320530 BFGS: 1554 16:15:59 -1044.776108 3.302716 BFGS: 1555 16:16:00 -1044.862283 3.286391 BFGS: 1556 16:16:00 -1044.948241 3.269944 BFGS: 1557 16:16:01 -1045.034086 3.253761 BFGS: 1558 16:16:01 -1045.119722 3.260924 BFGS: 1559 16:16:02 -1045.205111 3.275657 BFGS: 1560 16:16:02 -1045.290157 3.290823 BFGS: 1561 16:16:02 -1045.375089 3.305610 BFGS: 1562 16:16:03 -1045.459691 3.321614 BFGS: 1563 16:16:03 -1045.544126 3.335792 BFGS: 1564 16:16:04 -1045.628218 3.350924 BFGS: 1565 16:16:04 -1045.712012 3.365370 BFGS: 1566 16:16:05 -1045.795699 3.380404 BFGS: 1567 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-1110.225475 5.511413 BFGS: 1829 16:17:27 -1110.811747 5.508971 BFGS: 1830 16:17:27 -1111.394478 5.505651 BFGS: 1831 16:17:27 -1111.973811 5.501557 BFGS: 1832 16:17:27 -1112.549456 5.495671 BFGS: 1833 16:17:28 -1113.121373 5.489035 BFGS: 1834 16:17:28 -1113.689458 5.481143 BFGS: 1835 16:17:28 -1114.253447 5.472623 BFGS: 1836 16:17:28 -1114.813204 5.463432 BFGS: 1837 16:17:28 -1115.368630 5.453446 BFGS: 1838 16:17:28 -1115.919685 5.445732 BFGS: 1839 16:17:29 -1116.466470 5.443178 BFGS: 1840 16:17:29 -1117.008929 5.438084 BFGS: 1841 16:17:29 -1117.547016 5.432081 BFGS: 1842 16:17:29 -1118.080686 5.425574 BFGS: 1843 16:17:29 -1118.610184 5.415711 BFGS: 1844 16:17:29 -1119.135327 5.404968 BFGS: 1845 16:17:30 -1119.656125 5.392913 BFGS: 1846 16:17:30 -1120.172768 5.379614 BFGS: 1847 16:17:30 -1120.685135 5.370398 BFGS: 1848 16:17:30 -1121.193476 5.370691 BFGS: 1849 16:17:30 -1121.697925 5.370932 BFGS: 1850 16:17:30 -1122.198408 5.371034 BFGS: 1851 16:17:31 -1122.695184 5.370873 BFGS: 1852 16:17:31 -1123.188299 5.370700 BFGS: 1853 16:17:31 -1123.677971 5.370150 BFGS: 1854 16:17:31 -1124.164329 5.369538 BFGS: 1855 16:17:31 -1124.647437 5.368678 BFGS: 1856 16:17:31 -1125.127364 5.367572 BFGS: 1857 16:17:32 -1125.604140 5.366221 BFGS: 1858 16:17:32 -1126.078158 5.364675 BFGS: 1859 16:17:32 -1126.549232 5.363145 BFGS: 1860 16:17:32 -1127.017720 5.361086 BFGS: 1861 16:17:32 -1127.483890 5.359140 BFGS: 1862 16:17:33 -1127.947749 5.356545 BFGS: 1863 16:17:33 -1128.409284 5.353832 BFGS: 1864 16:17:33 -1128.868665 5.350761 BFGS: 1865 16:17:33 -1129.325910 5.347745 BFGS: 1866 16:17:33 -1129.781109 5.343752 BFGS: 1867 16:17:33 -1130.234303 5.339756 BFGS: 1868 16:17:34 -1130.685853 5.336284 BFGS: 1869 16:17:34 -1131.135584 5.332246 BFGS: 1870 16:17:34 -1131.583678 5.327106 BFGS: 1871 16:17:34 -1132.030101 5.321836 BFGS: 1872 16:17:34 -1132.474817 5.316245 BFGS: 1873 16:17:35 -1132.917895 5.310512 BFGS: 1874 16:17:35 -1133.359394 5.304397 BFGS: 1875 16:17:35 -1133.799114 5.298351 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-1151.575048 6.263874 BFGS: 1924 16:17:51 -1151.881956 6.307049 BFGS: 1925 16:17:51 -1152.187077 6.347645 BFGS: 1926 16:17:51 -1152.490234 6.386605 BFGS: 1927 16:17:52 -1152.791951 6.423952 BFGS: 1928 16:17:52 -1153.092160 6.459627 BFGS: 1929 16:17:52 -1153.391369 6.493366 BFGS: 1930 16:17:53 -1153.689652 6.525516 BFGS: 1931 16:17:53 -1153.987318 6.556194 BFGS: 1932 16:17:53 -1154.284482 6.585450 BFGS: 1933 16:17:54 -1154.581390 6.612031 BFGS: 1934 16:17:54 -1154.878190 6.637398 BFGS: 1935 16:17:55 -1155.175142 6.660992 BFGS: 1936 16:17:55 -1155.472375 6.682996 BFGS: 1937 16:17:55 -1155.770276 6.703791 BFGS: 1938 16:17:56 -1156.068876 6.723436 BFGS: 1939 16:17:56 -1156.368443 6.742039 BFGS: 1940 16:17:57 -1156.669093 6.758931 BFGS: 1941 16:17:57 -1156.970990 6.774922 BFGS: 1942 16:17:57 -1157.274191 6.790134 BFGS: 1943 16:17:58 -1157.578845 6.804138 BFGS: 1944 16:17:58 -1157.884999 6.817176 BFGS: 1945 16:17:59 -1158.192739 6.829758 BFGS: 1946 16:17:59 -1158.502159 6.841490 BFGS: 1947 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BFGS: 1971 16:18:08 -1166.702500 7.113864 BFGS: 1972 16:18:08 -1167.041512 7.152372 BFGS: 1973 16:18:08 -1167.380521 7.193710 BFGS: 1974 16:18:09 -1167.719710 7.231090 BFGS: 1975 16:18:09 -1168.058928 7.270321 BFGS: 1976 16:18:09 -1168.398126 7.307297 BFGS: 1977 16:18:10 -1168.736975 7.345269 BFGS: 1978 16:18:10 -1169.075654 7.380613 BFGS: 1979 16:18:10 -1169.413975 7.416550 BFGS: 1980 16:18:11 -1169.751991 7.450815 BFGS: 1981 16:18:11 -1170.089706 7.485324 BFGS: 1982 16:18:11 -1170.427116 7.518509 BFGS: 1983 16:18:12 -1170.764045 7.552056 BFGS: 1984 16:18:12 -1171.100602 7.583815 BFGS: 1985 16:18:13 -1171.436585 7.616087 BFGS: 1986 16:18:13 -1171.772000 7.646660 BFGS: 1987 16:18:14 -1172.106657 7.677462 BFGS: 1988 16:18:14 -1172.440681 7.707100 BFGS: 1989 16:18:14 -1172.774121 7.736758 BFGS: 1990 16:18:15 -1173.106921 7.765099 BFGS: 1991 16:18:15 -1173.439051 7.793587 BFGS: 1992 16:18:16 -1173.770339 7.820769 BFGS: 1993 16:18:16 -1174.100899 7.848073 BFGS: 1994 16:18:16 -1174.430784 7.873852 BFGS: 1995 16:18:17 -1174.759677 7.900397 BFGS: 1996 16:18:17 -1175.087822 7.924726 BFGS: 1997 16:18:17 -1175.415112 7.950153 BFGS: 1998 16:18:18 -1175.741838 7.973065 BFGS: 1999 16:18:18 -1176.067465 7.996893 BFGS: 2000 16:18:19 -1176.392480 8.018563 BFGS: 2001 16:18:19 -1176.716588 8.040764 BFGS: 2002 16:18:19 -1177.039738 8.061136 BFGS: 2003 16:18:20 -1177.362022 8.082307 BFGS: 2004 16:18:20 -1177.683277 8.101618 BFGS: 2005 16:18:20 -1178.003593 8.121365 BFGS: 2006 16:18:21 -1178.322952 8.139089 BFGS: 2007 16:18:21 -1178.640916 8.158194 BFGS: 2008 16:18:21 -1178.958162 8.174370 BFGS: 2009 16:18:22 -1179.274284 8.191669 BFGS: 2010 16:18:22 -1179.589547 8.206607 BFGS: 2011 16:18:22 -1179.903559 8.222942 BFGS: 2012 16:18:23 -1180.216773 8.236050 BFGS: 2013 16:18:23 -1180.528695 8.250844 BFGS: 2014 16:18:24 -1180.839640 8.262319 BFGS: 2015 16:18:24 -1181.149338 8.275802 BFGS: 2016 16:18:24 -1181.458094 8.284695 BFGS: 2017 16:18:25 -1181.765531 8.298883 BFGS: 2018 16:18:25 -1182.071783 8.304009 BFGS: 2019 16:18:25 -1182.376835 8.317043 BFGS: 2020 16:18:26 -1182.680989 8.319553 BFGS: 2021 16:18:26 -1182.983759 8.331639 BFGS: 2022 16:18:26 -1183.285523 8.331365 BFGS: 2023 16:18:27 -1183.585650 8.343673 BFGS: 2024 16:18:27 -1183.885197 8.340774 BFGS: 2025 16:18:27 -1184.183110 8.352369 BFGS: 2026 16:18:28 -1184.480367 8.347326 BFGS: 2027 16:18:28 -1184.776089 8.355866 BFGS: 2028 16:18:29 -1185.071000 8.349832 BFGS: 2029 16:18:29 -1185.364695 8.356135 BFGS: 2030 16:18:30 -1185.656922 8.348899 BFGS: 2031 16:18:30 -1185.948031 8.353442 BFGS: 2032 16:18:30 -1186.238254 8.346150 BFGS: 2033 16:18:31 -1186.527409 8.346663 BFGS: 2034 16:18:31 -1186.815631 8.338415 BFGS: 2035 16:18:31 -1187.102840 8.336613 BFGS: 2036 16:18:32 -1187.389241 8.326847 BFGS: 2037 16:18:32 -1187.674764 8.323160 BFGS: 2038 16:18:33 -1187.959391 8.310897 BFGS: 2039 16:18:33 -1188.243229 8.305110 BFGS: 2040 16:18:33 -1188.526440 8.291929 BFGS: 2041 16:18:34 -1188.809056 8.284486 BFGS: 2042 16:18:34 -1189.091103 8.268593 BFGS: 2043 16:18:35 -1189.372728 8.259221 BFGS: 2044 16:18:35 -1189.653665 8.243317 BFGS: 2045 16:18:36 -1189.934307 8.230558 BFGS: 2046 16:18:36 -1190.214675 8.212223 BFGS: 2047 16:18:36 -1190.494892 8.199185 BFGS: 2048 16:18:37 -1190.774899 8.177433 BFGS: 2049 16:18:37 -1191.055042 8.163138 BFGS: 2050 16:18:38 -1191.335287 8.139499 BFGS: 2051 16:18:38 -1191.615967 8.122830 BFGS: 2052 16:18:38 -1191.896478 8.130161 BFGS: 2053 16:18:39 -1192.177464 8.138054 BFGS: 2054 16:18:39 -1192.459251 8.148366 BFGS: 2055 16:18:40 -1192.741755 8.153779 BFGS: 2056 16:18:40 -1193.025049 8.162313 BFGS: 2057 16:18:40 -1193.309450 8.164681 BFGS: 2058 16:18:41 -1193.594827 8.170856 BFGS: 2059 16:18:41 -1193.881520 8.171307 BFGS: 2060 16:18:42 -1194.169282 8.175214 BFGS: 2061 16:18:42 -1194.458862 8.172196 BFGS: 2062 16:18:42 -1194.749980 8.174086 BFGS: 2063 16:18:43 -1195.042999 8.170538 BFGS: 2064 16:18:43 -1195.338052 8.168801 BFGS: 2065 16:18:43 -1195.635437 8.160929 BFGS: 2066 16:18:44 -1195.935076 8.157229 BFGS: 2067 16:18:44 -1196.237140 8.148407 BFGS: 2068 16:18:45 -1196.541564 8.141360 BFGS: 2069 16:18:45 -1196.849007 8.131070 BFGS: 2070 16:18:45 -1197.158846 8.120350 BFGS: 2071 16:18:46 -1197.471395 8.106407 BFGS: 2072 16:18:46 -1197.786968 8.094005 BFGS: 2073 16:18:47 -1198.105372 8.077730 BFGS: 2074 16:18:47 -1198.422218 8.062542 BFGS: 2075 16:18:47 -1198.740402 8.044370 BFGS: 2076 16:18:48 -1199.057110 8.026687 BFGS: 2077 16:18:48 -1199.375041 8.006007 BFGS: 2078 16:18:49 -1199.692186 7.986740 BFGS: 2079 16:18:49 -1200.010813 7.963658 BFGS: 2080 16:18:49 -1200.328966 7.941200 BFGS: 2081 16:18:50 -1200.648388 7.916573 BFGS: 2082 16:18:50 -1200.967775 7.891747 BFGS: 2083 16:18:51 -1201.288271 7.864234 BFGS: 2084 16:18:51 -1201.609167 7.837401 BFGS: 2085 16:18:51 -1201.930910 7.808433 BFGS: 2086 16:18:52 -1202.252646 7.779020 BFGS: 2087 16:18:52 -1202.575646 7.747436 BFGS: 2088 16:18:53 -1202.898785 7.715940 BFGS: 2089 16:18:53 -1203.222867 7.682326 BFGS: 2090 16:18:53 -1203.547662 7.680019 BFGS: 2091 16:18:53 -1203.873570 7.688795 BFGS: 2092 16:18:54 -1204.199721 7.695862 BFGS: 2093 16:18:54 -1204.527228 7.704408 BFGS: 2094 16:18:55 -1204.854766 7.709047 BFGS: 2095 16:18:55 -1205.184095 7.715235 BFGS: 2096 16:18:55 -1205.513055 7.717349 BFGS: 2097 16:18:56 -1205.844188 7.722559 BFGS: 2098 16:18:56 -1206.175080 7.723508 BFGS: 2099 16:18:56 -1206.508735 7.728008 BFGS: 2100 16:18:57 -1206.842098 7.726957 BFGS: 2101 16:18:57 -1207.178652 7.730198 BFGS: 2102 16:18:57 -1207.514912 7.727064 BFGS: 2103 16:18:58 -1207.854529 7.728650 BFGS: 2104 16:18:58 -1208.194294 7.723814 BFGS: 2105 16:18:58 -1208.537446 7.723455 BFGS: 2106 16:18:58 -1208.880829 7.716889 BFGS: 2107 16:18:59 -1209.228213 7.715467 BFGS: 2108 16:18:59 -1209.575567 7.706628 BFGS: 2109 16:18:59 -1209.927233 7.704144 BFGS: 2110 16:19:00 -1210.278833 7.693387 BFGS: 2111 16:19:00 -1210.635990 7.689871 BFGS: 2112 16:19:00 -1210.993073 7.678635 BFGS: 2113 16:19:01 -1211.354107 7.672001 BFGS: 2114 16:19:01 -1211.716847 7.659717 BFGS: 2115 16:19:01 -1212.084394 7.652338 BFGS: 2116 16:19:02 -1212.453725 7.639529 BFGS: 2117 16:19:02 -1212.827649 7.631079 BFGS: 2118 16:19:02 -1213.203321 7.616865 BFGS: 2119 16:19:03 -1213.584060 7.607551 BFGS: 2120 16:19:03 -1213.966992 7.593392 BFGS: 2121 16:19:03 -1214.355261 7.582816 BFGS: 2122 16:19:03 -1214.745977 7.568926 BFGS: 2123 16:19:04 -1215.142097 7.557955 BFGS: 2124 16:19:04 -1215.540698 7.543976 BFGS: 2125 16:19:04 -1215.943496 7.531685 BFGS: 2126 16:19:04 -1216.349943 7.518274 BFGS: 2127 16:19:05 -1216.761239 7.505591 BFGS: 2128 16:19:05 -1217.176343 7.491664 BFGS: 2129 16:19:05 -1217.596416 7.479969 BFGS: 2130 16:19:05 -1218.020811 7.466631 BFGS: 2131 16:19:06 -1218.449761 7.454326 BFGS: 2132 16:19:06 -1218.884010 7.441614 BFGS: 2133 16:19:07 -1219.323474 7.429321 BFGS: 2134 16:19:07 -1219.768221 7.416689 BFGS: 2135 16:19:07 -1220.217533 7.404503 BFGS: 2136 16:19:08 -1220.670856 7.392112 BFGS: 2137 16:19:08 -1221.128464 7.379335 BFGS: 2138 16:19:08 -1221.590210 7.367015 BFGS: 2139 16:19:09 -1222.056467 7.354190 BFGS: 2140 16:19:09 -1222.527437 7.341050 BFGS: 2141 16:19:10 -1223.002846 7.327266 BFGS: 2142 16:19:10 -1223.482970 7.313949 BFGS: 2143 16:19:10 -1223.968202 7.299804 BFGS: 2144 16:19:11 -1224.458547 7.285014 BFGS: 2145 16:19:11 -1224.954021 7.269608 BFGS: 2146 16:19:11 -1225.454581 7.253503 BFGS: 2147 16:19:12 -1225.960490 7.236903 BFGS: 2148 16:19:12 -1226.471615 7.219974 BFGS: 2149 16:19:12 -1226.988423 7.201484 BFGS: 2150 16:19:13 -1227.510526 7.182904 BFGS: 2151 16:19:14 -1228.038034 7.163321 BFGS: 2152 16:19:14 -1228.571036 7.143538 BFGS: 2153 16:19:14 -1229.108742 7.124167 BFGS: 2154 16:19:15 -1229.651184 7.104936 BFGS: 2155 16:19:16 -1230.198963 7.085387 BFGS: 2156 16:19:16 -1230.751337 7.067017 BFGS: 2157 16:19:17 -1231.308296 7.047809 BFGS: 2158 16:19:17 -1231.869097 7.030572 BFGS: 2159 16:19:18 -1232.433899 7.014017 BFGS: 2160 16:19:18 -1233.002032 6.998485 BFGS: 2161 16:19:18 -1233.573837 6.984446 BFGS: 2162 16:19:19 -1234.147938 6.972127 BFGS: 2163 16:19:19 -1234.724868 6.962124 BFGS: 2164 16:19:19 -1235.304319 6.953317 BFGS: 2165 16:19:20 -1235.885744 6.947234 BFGS: 2166 16:19:20 -1236.469325 6.943179 BFGS: 2167 16:19:20 -1237.055051 6.941258 BFGS: 2168 16:19:21 -1237.642391 6.941596 BFGS: 2169 16:19:21 -1238.231472 6.944921 BFGS: 2170 16:19:21 -1238.821249 6.950358 BFGS: 2171 16:19:22 -1239.412658 6.958711 BFGS: 2172 16:19:23 -1240.005052 6.969124 BFGS: 2173 16:19:23 -1240.598806 6.982506 BFGS: 2174 16:19:23 -1241.192893 6.998270 BFGS: 2175 16:19:24 -1241.787604 7.016404 BFGS: 2176 16:19:24 -1242.383192 7.036920 BFGS: 2177 16:19:24 -1242.979766 7.059979 BFGS: 2178 16:19:25 -1243.576775 7.085026 BFGS: 2179 16:19:25 -1244.174058 7.112469 BFGS: 2180 16:19:26 -1244.771503 7.141831 BFGS: 2181 16:19:26 -1245.369235 7.174161 BFGS: 2182 16:19:26 -1245.967335 7.207690 BFGS: 2183 16:19:27 -1246.566109 7.244250 BFGS: 2184 16:19:27 -1247.164964 7.281754 BFGS: 2185 16:19:27 -1247.764284 7.321643 BFGS: 2186 16:19:28 -1248.363624 7.362458 BFGS: 2187 16:19:28 -1248.963387 7.405514 BFGS: 2188 16:19:29 -1249.563052 7.449054 BFGS: 2189 16:19:29 -1250.163198 7.494644 BFGS: 2190 16:19:29 -1250.762691 7.540675 BFGS: 2191 16:19:30 -1251.362561 7.588320 BFGS: 2192 16:19:30 -1251.961649 7.635995 BFGS: 2193 16:19:30 -1252.561066 7.685298 BFGS: 2194 16:19:31 -1253.159150 7.733608 BFGS: 2195 16:19:31 -1253.756927 7.783874 BFGS: 2196 16:19:31 -1254.353578 7.832921 BFGS: 2197 16:19:32 -1254.950466 7.884002 BFGS: 2198 16:19:32 -1255.545594 7.932620 BFGS: 2199 16:19:33 -1256.141100 7.983878 BFGS: 2200 16:19:33 -1256.734339 8.031819 BFGS: 2201 16:19:34 -1257.327983 8.125060 BFGS: 2202 16:19:34 -1257.918401 8.224286 BFGS: 2203 16:19:35 -1258.509645 8.323170 BFGS: 2204 16:19:35 -1259.096366 8.422506 BFGS: 2205 16:19:35 -1259.684586 8.520598 BFGS: 2206 16:19:36 -1260.267636 8.619607 BFGS: 2207 16:19:36 -1260.852254 8.716398 BFGS: 2208 16:19:36 -1261.430728 8.813297 BFGS: 2209 16:19:37 -1262.011606 8.909133 BFGS: 2210 16:19:37 -1262.585385 9.003804 BFGS: 2211 16:19:38 -1263.162034 9.098632 BFGS: 2212 16:19:39 -1263.730713 9.189847 BFGS: 2213 16:19:39 -1264.302435 9.284297 BFGS: 2214 16:19:40 -1264.866157 9.371675 BFGS: 2215 16:19:40 -1265.432230 9.461901 BFGS: 2216 16:19:41 -1265.990854 9.546366 BFGS: 2217 16:19:42 -1266.551331 9.633917 BFGS: 2218 16:19:42 -1267.105106 9.714381 BFGS: 2219 16:19:43 -1267.659065 9.797273 BFGS: 2220 16:19:43 -1268.207391 9.874303 BFGS: 2221 16:19:44 -1268.755642 9.953273 BFGS: 2222 16:19:44 -1269.298595 10.025338 BFGS: 2223 16:19:44 -1269.840804 10.099748 BFGS: 2224 16:19:45 -1270.378102 10.166457 BFGS: 2225 16:19:45 -1270.913991 10.235468 BFGS: 2226 16:19:46 -1271.445659 10.297182 BFGS: 2227 16:19:46 -1271.975893 10.359275 BFGS: 2228 16:19:46 -1272.501560 10.415356 BFGS: 2229 16:19:47 -1273.025236 10.471126 BFGS: 2230 16:19:47 -1273.545620 10.520909 BFGS: 2231 16:19:48 -1274.064114 10.570079 BFGS: 2232 16:19:48 -1274.579061 10.613004 BFGS: 2233 16:19:48 -1275.092596 10.654532 BFGS: 2234 16:19:49 -1275.603233 10.690356 BFGS: 2235 16:19:49 -1276.112478 10.724377 BFGS: 2236 16:19:50 -1276.619055 10.753403 BFGS: 2237 16:19:50 -1277.124327 10.779434 BFGS: 2238 16:19:50 -1277.627338 10.799858 BFGS: 2239 16:19:51 -1278.129410 10.817734 BFGS: 2240 16:19:51 -1278.629188 10.827861 BFGS: 2241 16:19:51 -1279.128648 10.837643 BFGS: 2242 16:19:52 -1279.625882 10.841888 BFGS: 2243 16:19:52 -1280.123177 10.843127 BFGS: 2244 16:19:52 -1280.619153 10.837357 BFGS: 2245 16:19:53 -1281.115162 10.829017 BFGS: 2246 16:19:53 -1281.610394 10.815939 BFGS: 2247 16:19:54 -1282.106835 10.798919 BFGS: 2248 16:19:54 -1282.603605 10.776709 BFGS: 2249 16:19:54 -1283.101376 10.750681 BFGS: 2250 16:19:55 -1283.599385 10.718663 BFGS: 2251 16:19:55 -1284.099248 10.683543 BFGS: 2252 16:19:55 -1284.600000 10.642697 BFGS: 2253 16:19:56 -1285.102409 10.599071 BFGS: 2254 16:19:56 -1285.606255 10.550249 BFGS: 2255 16:19:56 -1286.112747 10.498620 BFGS: 2256 16:19:57 -1286.620558 10.442965 BFGS: 2257 16:19:57 -1287.131617 10.384087 BFGS: 2258 16:19:58 -1287.644474 10.321070 BFGS: 2259 16:19:58 -1288.160321 10.255964 BFGS: 2260 16:19:58 -1288.678295 10.187781 BFGS: 2261 16:19:59 -1289.200459 10.117564 BFGS: 2262 16:19:59 -1289.724918 10.045056 BFGS: 2263 16:19:59 -1290.253616 9.971663 BFGS: 2264 16:20:00 -1290.785193 9.896529 BFGS: 2265 16:20:00 -1291.321448 9.820914 BFGS: 2266 16:20:00 -1291.859951 9.744614 BFGS: 2267 16:20:01 -1292.404085 9.669473 BFGS: 2268 16:20:01 -1292.949617 9.593993 BFGS: 2269 16:20:01 -1293.502240 9.520814 BFGS: 2270 16:20:02 -1294.054497 9.448441 BFGS: 2271 16:20:02 -1294.616405 9.378896 BFGS: 2272 16:20:02 -1295.175669 9.311566 BFGS: 2273 16:20:03 -1295.747658 9.246534 BFGS: 2274 16:20:03 -1296.313975 9.185890 BFGS: 2275 16:20:03 -1296.895615 9.127343 BFGS: 2276 16:20:04 -1297.468783 9.075365 BFGS: 2277 16:20:04 -1298.058882 9.023046 BFGS: 2278 16:20:04 -1298.641971 8.980310 BFGS: 2279 16:20:05 -1299.239028 8.936413 BFGS: 2280 16:20:05 -1299.832412 8.902501 BFGS: 2281 16:20:05 -1300.436852 8.868150 BFGS: 2282 16:20:06 -1301.040298 8.843129 BFGS: 2283 16:20:06 -1301.652984 8.817532 BFGS: 2284 16:20:06 -1302.267158 8.799255 BFGS: 2285 16:20:07 -1302.889583 8.781380 BFGS: 2286 16:20:07 -1303.514254 8.768552 BFGS: 2287 16:20:08 -1304.146142 8.757432 BFGS: 2288 16:20:08 -1304.781628 8.750869 BFGS: 2289 16:20:08 -1305.422560 8.744399 BFGS: 2290 16:20:09 -1306.068035 8.740190 BFGS: 2291 16:20:09 -1306.719423 8.735292 BFGS: 2292 16:20:09 -1307.375733 8.730903 BFGS: 2293 16:20:10 -1308.038679 8.723114 BFGS: 2294 16:20:10 -1308.707748 8.713800 BFGS: 2295 16:20:10 -1309.383644 8.700147 BFGS: 2296 16:20:11 -1310.050135 8.680247 BFGS: 2297 16:20:11 -1310.690072 8.652769 BFGS: 2298 16:20:12 -1311.304425 8.614664 BFGS: 2299 16:20:12 -1311.894453 8.563831 BFGS: 2300 16:20:12 -1312.463541 8.498319 BFGS: 2301 16:20:13 -1313.015626 8.416885 BFGS: 2302 16:20:13 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BFGS: 2635 16:22:31 -1357.325535 4.605046 BFGS: 2636 16:22:31 -1357.515543 4.539993 BFGS: 2637 16:22:32 -1357.719347 4.469352 BFGS: 2638 16:22:32 -1357.919010 4.448442 BFGS: 2639 16:22:32 -1358.135584 4.452129 BFGS: 2640 16:22:33 -1358.347481 4.449560 BFGS: 2641 16:22:33 -1358.579417 4.443760 BFGS: 2642 16:22:34 -1358.806276 4.427146 BFGS: 2643 16:22:34 -1359.059009 4.405636 BFGS: 2644 16:22:35 -1359.306461 4.370703 BFGS: 2645 16:22:35 -1359.586956 4.327669 BFGS: 2646 16:22:36 -1359.864313 4.260937 BFGS: 2647 16:22:36 -1360.190284 4.179753 BFGS: 2648 16:22:36 -1360.520124 4.059102 BFGS: 2649 16:22:37 -1360.937111 3.893723 BFGS: 2650 16:22:37 -1361.389187 4.100483 BFGS: 2651 16:22:38 -1361.977448 4.449342 BFGS: 2652 16:22:38 -1362.358962 4.389010 BFGS: 2653 16:22:38 -1362.608276 4.285750 BFGS: 2654 16:22:39 -1362.859591 4.144356 BFGS: 2655 16:22:39 -1363.118283 3.987925 BFGS: 2656 16:22:40 -1363.378951 3.824010 BFGS: 2657 16:22:40 -1363.647079 3.651575 BFGS: 2658 16:22:40 -1363.913008 3.480244 BFGS: 2659 16:22:41 -1364.185139 3.303262 BFGS: 2660 16:22:41 -1364.451700 3.196894 BFGS: 2661 16:22:42 -1364.725526 3.208947 BFGS: 2662 16:22:42 -1364.990221 3.217804 BFGS: 2663 16:22:42 -1365.261530 3.208829 BFGS: 2664 16:22:43 -1365.519462 3.200533 BFGS: 2665 16:22:43 -1365.784300 3.168848 BFGS: 2666 16:22:43 -1366.030945 3.138463 BFGS: 2667 16:22:44 -1366.284358 3.144093 BFGS: 2668 16:22:44 -1366.511906 3.209900 BFGS: 2669 16:22:45 -1366.708025 3.223384 BFGS: 2670 16:22:45 -1366.887449 3.283538 BFGS: 2671 16:22:45 -1367.037513 3.263476 BFGS: 2672 16:22:46 -1367.195993 3.294016 BFGS: 2673 16:22:46 -1367.333055 3.215526 BFGS: 2674 16:22:46 -1367.504908 3.160714 BFGS: 2675 16:22:47 -1367.652837 3.110667 BFGS: 2676 16:22:47 -1367.800403 3.195184 BFGS: 2677 16:22:48 -1367.942631 3.244790 BFGS: 2678 16:22:48 -1368.094988 3.265006 BFGS: 2679 16:22:48 -1368.269831 3.231492 BFGS: 2680 16:22:49 -1368.495886 3.149967 BFGS: 2681 16:22:49 -1368.724047 3.250450 BFGS: 2682 16:22:49 -1369.030021 3.238118 BFGS: 2683 16:22:49 -1369.187596 3.218856 BFGS: 2684 16:22:50 -1369.344837 3.156893 BFGS: 2685 16:22:50 -1369.482475 3.110089 BFGS: 2686 16:22:51 -1369.620987 3.045313 BFGS: 2687 16:22:51 -1369.750084 2.986124 BFGS: 2688 16:22:51 -1369.878332 2.916056 BFGS: 2689 16:22:52 -1370.002213 2.847096 BFGS: 2690 16:22:52 -1370.129609 2.815653 BFGS: 2691 16:22:53 -1370.264949 2.851380 BFGS: 2692 16:22:53 -1370.418026 2.928225 BFGS: 2693 16:22:54 -1370.556419 2.987487 BFGS: 2694 16:22:54 -1370.728593 3.042749 BFGS: 2695 16:22:54 -1370.844237 3.003321 BFGS: 2696 16:22:55 -1370.963280 2.913038 BFGS: 2697 16:22:55 -1371.092099 2.755902 BFGS: 2698 16:22:56 -1371.276703 2.536690 BFGS: 2699 16:22:56 -1371.442705 2.346956 BFGS: 2700 16:22:56 -1371.579894 2.228230 BFGS: 2701 16:22:57 -1371.698783 2.151069 BFGS: 2702 16:22:57 -1371.785498 2.088744 BFGS: 2703 16:22:58 -1371.860951 2.050912 BFGS: 2704 16:22:58 -1371.929045 2.015898 BFGS: 2705 16:22:59 -1371.991922 1.993390 BFGS: 2706 16:22:59 -1372.050525 1.972033 BFGS: 2707 16:22:59 -1372.105297 1.959986 BFGS: 2708 16:23:00 -1372.156709 1.949298 BFGS: 2709 16:23:00 -1372.204802 1.945032 BFGS: 2710 16:23:00 -1372.250135 1.966921 BFGS: 2711 16:23:01 -1372.292746 1.994765 BFGS: 2712 16:23:01 -1372.333116 2.006358 BFGS: 2713 16:23:02 -1372.371298 2.003472 BFGS: 2714 16:23:02 -1372.408061 1.991662 BFGS: 2715 16:23:02 -1372.443673 2.023421 BFGS: 2716 16:23:03 -1372.479617 2.065711 BFGS: 2717 16:23:03 -1372.517301 2.131293 BFGS: 2718 16:23:04 -1372.554829 2.208271 BFGS: 2719 16:23:04 -1372.592662 2.303436 BFGS: 2720 16:23:05 -1372.635597 2.402512 BFGS: 2721 16:23:05 -1372.685240 2.529298 BFGS: 2722 16:23:05 -1372.733553 2.630422 BFGS: 2723 16:23:06 -1372.776311 2.717662 BFGS: 2724 16:23:06 -1372.823778 2.780130 BFGS: 2725 16:23:06 -1372.895785 2.893364 BFGS: 2726 16:23:07 -1372.964582 2.969292 BFGS: 2727 16:23:07 -1373.037979 3.046025 BFGS: 2728 16:23:07 -1373.100971 3.113611 BFGS: 2729 16:23:08 -1373.156829 3.169208 BFGS: 2730 16:23:08 -1373.211389 3.229387 BFGS: 2731 16:23:08 -1373.266172 3.286449 BFGS: 2732 16:23:09 -1373.322580 3.350645 BFGS: 2733 16:23:09 -1373.380696 3.412877 BFGS: 2734 16:23:09 -1373.441483 3.481283 BFGS: 2735 16:23:10 -1373.500829 3.541492 BFGS: 2736 16:23:10 -1373.556670 3.599291 BFGS: 2737 16:23:10 -1373.609530 3.643998 BFGS: 2738 16:23:11 -1373.661142 3.681894 BFGS: 2739 16:23:11 -1373.712103 3.703461 BFGS: 2740 16:23:11 -1373.764223 3.711265 BFGS: 2741 16:23:12 -1373.818984 3.689324 BFGS: 2742 16:23:12 -1373.880079 3.622801 BFGS: 2743 16:23:13 -1373.921491 3.529628 BFGS: 2744 16:23:13 -1373.956748 3.444475 BFGS: 2745 16:23:13 -1373.991524 3.344163 BFGS: 2746 16:23:14 -1374.027129 3.265009 BFGS: 2747 16:23:14 -1374.065562 3.192710 BFGS: 2748 16:23:14 -1374.109814 3.106661 BFGS: 2749 16:23:15 -1374.161397 3.046148 BFGS: 2750 16:23:15 -1374.228628 3.009477 BFGS: 2751 16:23:16 -1374.324576 3.070796 BFGS: 2752 16:23:16 -1374.403079 3.135347 BFGS: 2753 16:23:16 -1374.479333 3.233429 BFGS: 2754 16:23:17 -1374.568766 3.327686 BFGS: 2755 16:23:17 -1374.677343 3.490955 BFGS: 2756 16:23:18 -1374.751639 3.518273 BFGS: 2757 16:23:18 -1374.824461 3.496948 BFGS: 2758 16:23:19 -1374.873400 3.415799 BFGS: 2759 16:23:19 -1374.921322 3.333033 BFGS: 2760 16:23:20 -1374.972811 3.229174 BFGS: 2761 16:23:20 -1375.038822 3.114263 BFGS: 2762 16:23:20 -1375.144605 2.949441 BFGS: 2763 16:23:21 -1375.266368 2.869490 BFGS: 2764 16:23:21 -1375.377515 2.852159 BFGS: 2765 16:23:22 -1375.472104 2.862285 BFGS: 2766 16:23:22 -1375.555901 2.875420 BFGS: 2767 16:23:22 -1375.634824 2.885176 BFGS: 2768 16:23:23 -1375.711643 2.887142 BFGS: 2769 16:23:23 -1375.788122 2.877031 BFGS: 2770 16:23:23 -1375.866307 2.851349 BFGS: 2771 16:23:24 -1375.948229 2.804312 BFGS: 2772 16:23:24 -1376.036990 2.729660 BFGS: 2773 16:23:24 -1376.136332 2.615278 BFGS: 2774 16:23:25 -1376.253151 2.440225 BFGS: 2775 16:23:25 -1376.399904 2.156079 BFGS: 2776 16:23:25 -1376.570156 2.011676 BFGS: 2777 16:23:26 -1376.727888 1.849981 BFGS: 2778 16:23:26 -1376.874894 1.719424 BFGS: 2779 16:23:27 -1376.980866 1.766831 BFGS: 2780 16:23:27 -1377.064832 1.752213 BFGS: 2781 16:23:27 -1377.137181 1.702545 BFGS: 2782 16:23:28 -1377.201421 1.630109 BFGS: 2783 16:23:28 -1377.258058 1.538820 BFGS: 2784 16:23:28 -1377.309438 1.425764 BFGS: 2785 16:23:29 -1377.356929 1.283133 BFGS: 2786 16:23:29 -1377.403816 1.129740 BFGS: 2787 16:23:29 -1377.446150 1.173618 BFGS: 2788 16:23:30 -1377.489089 1.218331 BFGS: 2789 16:23:30 -1377.528018 1.256011 BFGS: 2790 16:23:30 -1377.555931 1.286671 BFGS: 2791 16:23:31 -1377.571436 1.309697 BFGS: 2792 16:23:31 -1377.578640 1.315597 BFGS: 2793 16:23:31 -1377.589003 1.312891 BFGS: 2794 16:23:31 -1377.596099 1.304739 BFGS: 2795 16:23:32 -1377.603106 1.281192 BFGS: 2796 16:23:32 -1377.610835 1.250311 BFGS: 2797 16:23:32 -1377.624580 1.191174 BFGS: 2798 16:23:33 -1377.645275 1.117084 BFGS: 2799 16:23:33 -1377.670163 1.045793 BFGS: 2800 16:23:33 -1377.700738 1.012503 BFGS: 2801 16:23:34 -1377.737663 1.000422 BFGS: 2802 16:23:34 -1377.780639 1.039111 BFGS: 2803 16:23:34 -1377.829046 1.048058 BFGS: 2804 16:23:35 -1377.883919 1.020188 BFGS: 2805 16:23:35 -1377.945881 0.940032 BFGS: 2806 16:23:35 -1378.016337 0.769438 BFGS: 2807 16:23:36 -1378.074042 0.506235 BFGS: 2808 16:23:36 -1378.105836 0.499103 BFGS: 2809 16:23:36 -1378.134108 0.535470 BFGS: 2810 16:23:36 -1378.150764 0.572860 BFGS: 2811 16:23:37 -1378.155559 0.574986 BFGS: 2812 16:23:37 -1378.158025 0.564941 BFGS: 2813 16:23:37 -1378.160244 0.550151 BFGS: 2814 16:23:37 -1378.161467 0.540731 BFGS: 2815 16:23:38 -1378.162808 0.534638 BFGS: 2816 16:23:38 -1378.164790 0.528115 BFGS: 2817 16:23:38 -1378.170212 0.516813 BFGS: 2818 16:23:39 -1378.182555 0.491274 BFGS: 2819 16:23:39 -1378.208940 0.439459 BFGS: 2820 16:23:39 -1378.257755 0.432216 BFGS: 2821 16:23:40 -1378.302067 0.458159 BFGS: 2822 16:23:40 -1378.338613 0.486796 BFGS: 2823 16:23:40 -1378.371908 0.509704 BFGS: 2824 16:23:41 -1378.401945 0.508493 BFGS: 2825 16:23:41 -1378.428315 0.489948 BFGS: 2826 16:23:41 -1378.450720 0.453431 BFGS: 2827 16:23:42 -1378.468532 0.398686 BFGS: 2828 16:23:42 -1378.480776 0.327755 BFGS: 2829 16:23:42 -1378.486236 0.243377 BFGS: 2830 16:23:42 -1378.487040 0.223098 BFGS: 2831 16:23:43 -1378.487798 0.216917 BFGS: 2832 16:23:43 -1378.487990 0.216909 BFGS: 2833 16:23:43 -1378.488296 0.217266 BFGS: 2834 16:23:44 -1378.488428 0.217481 BFGS: 2835 16:23:44 -1378.488833 0.217055 BFGS: 2836 16:23:44 -1378.489260 0.215607 BFGS: 2837 16:23:45 -1378.490630 0.206067 BFGS: 2838 16:23:45 -1378.492594 0.193036 BFGS: 2839 16:23:45 -1378.497257 0.177508 BFGS: 2840 16:23:46 -1378.504281 0.187391 BFGS: 2841 16:23:46 -1378.510920 0.138357 BFGS: 2842 16:23:46 -1378.514311 0.076561 BFGS: 2843 16:23:47 -1378.514837 0.061877 BFGS: 2844 16:23:47 -1378.514900 0.067032 BFGS: 2845 16:23:47 -1378.514921 0.069780 BFGS: 2846 16:23:47 -1378.514944 0.074168 BFGS: 2847 16:23:48 -1378.514967 0.076632 BFGS: 2848 16:23:48 -1378.515017 0.080532 BFGS: 2849 16:23:48 -1378.515120 0.084833 BFGS: 2850 16:23:48 -1378.515362 0.090925 BFGS: 2851 16:23:49 -1378.515879 0.096279 BFGS: 2852 16:23:49 -1378.516878 0.096511 BFGS: 2853 16:23:49 -1378.518377 0.081583 BFGS: 2854 16:23:50 -1378.519854 0.052769 BFGS: 2855 16:23:50 -1378.520667 0.027219 BFGS: 2856 16:23:50 -1378.520935 0.017243 BFGS: 2857 16:23:50 -1378.521007 0.008484 BFGS: 2858 16:23:51 -1378.521026 0.003684 BFGS: 2859 16:23:51 -1378.521029 0.001375 BFGS: 2860 16:23:51 -1378.521029 0.000485 BFGS: 2861 16:23:52 -1378.521029 0.000298 BFGS: 2862 16:23:52 -1378.521029 0.000125 BFGS: 2863 16:23:52 -1378.521029 0.000037 BFGS: 2864 16:23:53 -1378.521029 0.000017 BFGS: 2865 16:23:53 -1378.521029 0.000005 BFGS: 2866 16:23:53 -1378.521029 0.000002 BFGS: 2867 16:23:53 -1378.521029 0.000001 BFGS: 2868 16:23:54 -1378.521029 0.000000 BFGS: 2869 16:23:54 -1378.521029 0.000000 BFGS: 2870 16:23:54 -1378.521029 0.000000 BFGS: 2871 16:23:55 -1378.521029 0.000000 BFGS: 2872 16:23:55 -1378.521029 0.000000 BFGS: 2873 16:23:55 -1378.521029 0.000000 BFGS: 2874 16:23:55 -1378.521029 0.000000 BFGS: 2875 16:23:56 -1378.521029 0.000000 BFGS: 2876 16:23:56 -1378.521029 0.000000 BFGS: 2877 16:23:56 -1378.521029 0.000000 Minimization converged after 2877 steps. Maximum force component: 8.110954038949648e-09 eV/Angstrom Maximum stress component: 2.461036584737316e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I'] basis = [[1.00000000e+00 1.83867573e-01 2.50000000e-01] [5.00000000e-01 6.83867573e-01 2.50000000e-01] [4.48449726e-15 8.16132427e-01 7.50000000e-01] [5.00000000e-01 3.16132427e-01 7.50000000e-01] [2.37000904e-01 8.06624618e-01 8.97083467e-01] [7.62999096e-01 8.06624618e-01 6.02916533e-01] [7.37000904e-01 3.06624618e-01 8.97083467e-01] [2.62999096e-01 3.06624618e-01 6.02916533e-01] [7.62999096e-01 1.93375382e-01 1.02916533e-01] [2.37000904e-01 1.93375382e-01 3.97083467e-01] [2.62999096e-01 6.93375382e-01 1.02916533e-01] [7.37000904e-01 6.93375382e-01 3.97083467e-01] [1.19160043e-01 6.12827735e-01 8.14853622e-01] [8.80839957e-01 6.12827735e-01 6.85146378e-01] [6.19160043e-01 1.12827735e-01 8.14853622e-01] [3.80839957e-01 1.12827735e-01 6.85146378e-01] [8.80839957e-01 3.87172265e-01 1.85146378e-01] [1.19160043e-01 3.87172265e-01 3.14853622e-01] [3.80839957e-01 8.87172265e-01 1.85146378e-01] [6.19160043e-01 8.87172265e-01 3.14853622e-01] [4.13134575e-01 6.55876799e-01 9.76228992e-01] [5.86865425e-01 6.55876799e-01 5.23771008e-01] [9.13134575e-01 1.55876799e-01 9.76228992e-01] [8.68654253e-02 1.55876799e-01 5.23771008e-01] [5.86865425e-01 3.44123201e-01 2.37710078e-02] [4.13134575e-01 3.44123201e-01 4.76228992e-01] [8.68654253e-02 8.44123201e-01 2.37710078e-02] [9.13134575e-01 8.44123201e-01 4.76228992e-01] [4.05859962e-01 2.67159893e-01 9.62531326e-01] [5.94140038e-01 2.67159893e-01 5.37468674e-01] [9.05859962e-01 7.67159893e-01 9.62531326e-01] [9.41400385e-02 7.67159893e-01 5.37468674e-01] [5.94140038e-01 7.32840107e-01 3.74686743e-02] [4.05859962e-01 7.32840107e-01 4.62531326e-01] [9.41400385e-02 2.32840107e-01 3.74686743e-02] [9.05859962e-01 2.32840107e-01 4.62531326e-01] [4.33988864e-01 7.46845421e-01 9.00168631e-01] [5.66011136e-01 7.46845421e-01 5.99831369e-01] [9.33988864e-01 2.46845421e-01 9.00168631e-01] [6.60111362e-02 2.46845421e-01 5.99831369e-01] [5.66011136e-01 2.53154579e-01 9.98313689e-02] [4.33988864e-01 2.53154579e-01 4.00168631e-01] [6.60111362e-02 7.53154579e-01 9.98313689e-02] [9.33988864e-01 7.53154579e-01 4.00168631e-01] [3.92606973e-01 8.59060317e-01 9.35292758e-01] [6.07393027e-01 8.59060317e-01 5.64707242e-01] [8.92606973e-01 3.59060317e-01 9.35292758e-01] [1.07393027e-01 3.59060317e-01 5.64707242e-01] [6.07393027e-01 1.40939683e-01 6.47072420e-02] [3.92606973e-01 1.40939683e-01 4.35292758e-01] [1.07393027e-01 6.40939683e-01 6.47072420e-02] [8.92606973e-01 6.40939683e-01 4.35292758e-01] [1.85942417e-03 7.03689417e-01 6.95142095e-01] [9.98140576e-01 7.03689417e-01 8.04857905e-01] [5.01859424e-01 2.03689417e-01 6.95142095e-01] [4.98140576e-01 2.03689417e-01 8.04857905e-01] [9.98140576e-01 2.96310583e-01 3.04857905e-01] [1.85942417e-03 2.96310583e-01 1.95142095e-01] [4.98140576e-01 7.96310583e-01 3.04857905e-01] [5.01859424e-01 7.96310583e-01 1.95142095e-01] [1.00472157e-01 4.95734649e-01 7.45579914e-01] [8.99527843e-01 4.95734649e-01 7.54420086e-01] [6.00472157e-01 9.95734649e-01 7.45579914e-01] [3.99527843e-01 9.95734649e-01 7.54420086e-01] [8.99527843e-01 5.04265351e-01 2.54420086e-01] [1.00472157e-01 5.04265351e-01 2.45579914e-01] [3.99527843e-01 4.26535098e-03 2.54420086e-01] [6.00472157e-01 4.26535098e-03 2.45579914e-01] [2.93705381e-01 4.65919438e-01 8.92726854e-01] [7.06294619e-01 4.65919438e-01 6.07273146e-01] [7.93705381e-01 9.65919438e-01 8.92726854e-01] [2.06294619e-01 9.65919438e-01 6.07273146e-01] [7.06294619e-01 5.34080562e-01 1.07273146e-01] [2.93705381e-01 5.34080562e-01 3.92726854e-01] [2.06294619e-01 3.40805623e-02 1.07273146e-01] [7.93705381e-01 3.40805623e-02 3.92726854e-01] [2.45203906e-01 1.71832621e-01 6.61059486e-01] [7.54796094e-01 1.71832621e-01 8.38940514e-01] [7.45203906e-01 6.71832621e-01 6.61059486e-01] [2.54796094e-01 6.71832621e-01 8.38940514e-01] [7.54796094e-01 8.28167379e-01 3.38940514e-01] [2.45203906e-01 8.28167379e-01 1.61059486e-01] [2.54796094e-01 3.28167379e-01 3.38940514e-01] [7.45203906e-01 3.28167379e-01 1.61059486e-01] [8.45629219e-01 8.76207708e-01 7.11039028e-01] [1.54370781e-01 8.76207708e-01 7.88960972e-01] [3.45629219e-01 3.76207708e-01 7.11039028e-01] [6.54370781e-01 3.76207708e-01 7.88960972e-01] [1.54370781e-01 1.23792292e-01 2.88960972e-01] [8.45629219e-01 1.23792292e-01 2.11039028e-01] [6.54370781e-01 6.23792292e-01 2.88960972e-01] [3.45629219e-01 6.23792292e-01 2.11039028e-01] [9.64167843e-01 9.57236044e-01 4.49096064e-01] [3.58321571e-02 9.57236044e-01 5.09039364e-02] [4.64167843e-01 4.57236044e-01 4.49096064e-01] [5.35832157e-01 4.57236044e-01 5.09039364e-02] [3.58321571e-02 4.27639560e-02 5.50903936e-01] [9.64167843e-01 4.27639560e-02 9.49096064e-01] [5.35832157e-01 5.42763956e-01 5.50903936e-01] [4.64167843e-01 5.42763956e-01 9.49096064e-01] [1.00000000e+00 8.03090622e-01 2.50000000e-01] [5.00000000e-01 3.03090622e-01 2.50000000e-01] [4.48225107e-15 1.96909378e-01 7.50000000e-01] [5.00000000e-01 6.96909378e-01 7.50000000e-01] [3.10566403e-01 4.99566061e-01 1.62174871e-02] [6.89433597e-01 4.99566061e-01 4.83782513e-01] [8.10566403e-01 9.99566061e-01 1.62174871e-02] [1.89433597e-01 9.99566061e-01 4.83782513e-01] [6.89433597e-01 5.00433939e-01 9.83782513e-01] [3.10566403e-01 5.00433939e-01 5.16217487e-01] [1.89433597e-01 4.33939040e-04 9.83782513e-01] [8.10566403e-01 4.33939040e-04 5.16217487e-01] [3.46678118e-01 1.19620772e-01 8.28132611e-01] [6.53321882e-01 1.19620772e-01 6.71867389e-01] [8.46678118e-01 6.19620772e-01 8.28132611e-01] [1.53321882e-01 6.19620772e-01 6.71867389e-01] [6.53321882e-01 8.80379228e-01 1.71867389e-01] [3.46678118e-01 8.80379228e-01 3.28132611e-01] [1.53321882e-01 3.80379228e-01 1.71867389e-01] [8.46678118e-01 3.80379228e-01 3.28132611e-01]] cellpar = Cell([[10.301366752278359, 2.1452143704638705e-16, -2.128350752519484], [6.07672802103949e-17, 4.836618022957647, 8.326725774476482e-17], [-13.297673288779716, 1.556099132269531e-16, 10.258701929682088]]) forces = [[ 4.52081163e-26 3.51543583e-09 6.03068652e-26] [ 4.52081163e-26 3.51543583e-09 6.03068652e-26] [-4.47299902e-26 -3.51543583e-09 -6.03819487e-26] [-4.46460701e-26 -3.51543583e-09 -6.04466902e-26] [-1.33536058e-09 -8.10545874e-10 -8.59921287e-10] [ 1.33536058e-09 -8.10545874e-10 8.59921287e-10] [-1.33536058e-09 -8.10545874e-10 -8.59921287e-10] [ 1.33536058e-09 -8.10545874e-10 8.59921287e-10] [ 1.33536058e-09 8.10545874e-10 8.59921287e-10] [-1.33536058e-09 8.10545874e-10 -8.59921287e-10] [ 1.33536058e-09 8.10545874e-10 8.59921287e-10] [-1.33536058e-09 8.10545874e-10 -8.59921287e-10] [-8.11095404e-09 2.59422866e-09 7.54599960e-09] [ 8.11095404e-09 2.59422866e-09 -7.54599960e-09] [-8.11095404e-09 2.59422866e-09 7.54599960e-09] [ 8.11095404e-09 2.59422866e-09 -7.54599960e-09] [ 8.11095404e-09 -2.59422866e-09 -7.54599960e-09] [-8.11095404e-09 -2.59422866e-09 7.54599960e-09] [ 8.11095404e-09 -2.59422866e-09 -7.54599960e-09] [-8.11095404e-09 -2.59422866e-09 7.54599960e-09] [ 2.40163945e-09 -7.95136594e-10 1.01777725e-09] [-2.40163945e-09 -7.95136594e-10 -1.01777725e-09] [ 2.40163945e-09 -7.95136594e-10 1.01777725e-09] [-2.40163945e-09 -7.95136594e-10 -1.01777725e-09] [-2.40163945e-09 7.95136594e-10 -1.01777725e-09] [ 2.40163945e-09 7.95136594e-10 1.01777725e-09] [-2.40163945e-09 7.95136594e-10 -1.01777725e-09] [ 2.40163945e-09 7.95136594e-10 1.01777725e-09] [ 1.85040580e-09 7.52269517e-10 1.59094845e-10] [-1.85040580e-09 7.52269517e-10 -1.59094845e-10] [ 1.85040580e-09 7.52269517e-10 1.59094845e-10] [-1.85040580e-09 7.52269517e-10 -1.59094845e-10] [-1.85040580e-09 -7.52269517e-10 -1.59094845e-10] [ 1.85040580e-09 -7.52269517e-10 1.59094845e-10] [-1.85040580e-09 -7.52269517e-10 -1.59094845e-10] [ 1.85040580e-09 -7.52269517e-10 1.59094845e-10] [ 2.33795922e-09 -6.24296550e-10 -4.45479321e-10] [-2.33795922e-09 -6.24296550e-10 4.45479321e-10] [ 2.33795922e-09 -6.24296550e-10 -4.45479321e-10] [-2.33795922e-09 -6.24296550e-10 4.45479321e-10] [-2.33795922e-09 6.24296550e-10 4.45479321e-10] [ 2.33795922e-09 6.24296550e-10 -4.45479321e-10] [-2.33795922e-09 6.24296550e-10 4.45479321e-10] [ 2.33795922e-09 6.24296550e-10 -4.45479321e-10] [ 1.11278901e-09 -2.65452714e-09 6.02258788e-09] [-1.11278901e-09 -2.65452714e-09 -6.02258788e-09] [ 1.11278901e-09 -2.65452714e-09 6.02258788e-09] [-1.11278901e-09 -2.65452714e-09 -6.02258788e-09] [-1.11278901e-09 2.65452714e-09 -6.02258788e-09] [ 1.11278901e-09 2.65452714e-09 6.02258788e-09] [-1.11278901e-09 2.65452714e-09 -6.02258788e-09] [ 1.11278901e-09 2.65452714e-09 6.02258788e-09] [-1.48535271e-09 1.54820472e-09 -5.07736097e-09] [ 1.48535271e-09 1.54820472e-09 5.07736097e-09] [-1.48535271e-09 1.54820472e-09 -5.07736097e-09] [ 1.48535271e-09 1.54820472e-09 5.07736097e-09] [ 1.48535271e-09 -1.54820472e-09 5.07736097e-09] [-1.48535271e-09 -1.54820472e-09 -5.07736097e-09] [ 1.48535271e-09 -1.54820472e-09 5.07736097e-09] [-1.48535271e-09 -1.54820472e-09 -5.07736097e-09] [ 3.23110757e-09 -3.14876181e-09 -2.26979610e-09] [-3.23110757e-09 -3.14876181e-09 2.26979610e-09] [ 3.23110757e-09 -3.14876181e-09 -2.26979610e-09] [-3.23110757e-09 -3.14876181e-09 2.26979610e-09] [-3.23110757e-09 3.14876181e-09 2.26979610e-09] [ 3.23110757e-09 3.14876181e-09 -2.26979610e-09] [-3.23110757e-09 3.14876181e-09 2.26979610e-09] [ 3.23110757e-09 3.14876181e-09 -2.26979610e-09] [ 3.03656444e-09 1.71736035e-09 3.00746763e-09] [-3.03656444e-09 1.71736035e-09 -3.00746763e-09] [ 3.03656444e-09 1.71736035e-09 3.00746763e-09] [-3.03656444e-09 1.71736035e-09 -3.00746763e-09] [-3.03656444e-09 -1.71736035e-09 -3.00746763e-09] [ 3.03656444e-09 -1.71736035e-09 3.00746763e-09] [-3.03656444e-09 -1.71736035e-09 -3.00746763e-09] [ 3.03656444e-09 -1.71736035e-09 3.00746763e-09] [-2.25700846e-09 -2.38869455e-09 2.38602555e-09] [ 2.25700846e-09 -2.38869455e-09 -2.38602555e-09] [-2.25700846e-09 -2.38869455e-09 2.38602555e-09] [ 2.25700846e-09 -2.38869455e-09 -2.38602555e-09] [ 2.25700846e-09 2.38869455e-09 -2.38602555e-09] [-2.25700846e-09 2.38869455e-09 2.38602555e-09] [ 2.25700846e-09 2.38869455e-09 -2.38602555e-09] [-2.25700846e-09 2.38869455e-09 2.38602555e-09] [ 3.07551830e-09 2.33843932e-09 2.93396896e-09] [-3.07551830e-09 2.33843932e-09 -2.93396896e-09] [ 3.07551830e-09 2.33843932e-09 2.93396896e-09] [-3.07551830e-09 2.33843932e-09 -2.93396896e-09] [-3.07551830e-09 -2.33843932e-09 -2.93396896e-09] [ 3.07551830e-09 -2.33843932e-09 2.93396896e-09] [-3.07551830e-09 -2.33843932e-09 -2.93396896e-09] [ 3.07551830e-09 -2.33843932e-09 2.93396896e-09] [-1.36627788e-09 -2.66044019e-09 -7.95376588e-10] [ 1.36627788e-09 -2.66044019e-09 7.95376588e-10] [-1.36627788e-09 -2.66044019e-09 -7.95376588e-10] [ 1.36627788e-09 -2.66044019e-09 7.95376588e-10] [ 1.36627788e-09 2.66044019e-09 7.95376588e-10] [-1.36627788e-09 2.66044019e-09 -7.95376588e-10] [ 1.36627788e-09 2.66044019e-09 7.95376588e-10] [-1.36627788e-09 2.66044019e-09 -7.95376588e-10] [ 2.66072797e-26 2.11773915e-09 3.64590155e-26] [ 2.65747743e-26 2.11773915e-09 3.64657314e-26] [-2.66072797e-26 -2.11773915e-09 -3.64590155e-26] [-2.66072797e-26 -2.11773915e-09 -3.64590155e-26] [-1.68317291e-09 3.64028629e-10 -4.61767841e-10] [ 1.68317291e-09 3.64028629e-10 4.61767841e-10] [-1.68317291e-09 3.64028629e-10 -4.61767841e-10] [ 1.68317291e-09 3.64028629e-10 4.61767841e-10] [ 1.68317291e-09 -3.64028629e-10 4.61767841e-10] [-1.68317291e-09 -3.64028629e-10 -4.61767841e-10] [ 1.68317291e-09 -3.64028629e-10 4.61767841e-10] [-1.68317291e-09 -3.64028629e-10 -4.61767841e-10] [ 4.15916726e-10 5.06437577e-09 1.13521466e-09] [-4.15916726e-10 5.06437577e-09 -1.13521466e-09] [ 4.15916726e-10 5.06437577e-09 1.13521466e-09] [-4.15916726e-10 5.06437577e-09 -1.13521466e-09] [-4.15916726e-10 -5.06437577e-09 -1.13521466e-09] [ 4.15916726e-10 -5.06437577e-09 1.13521466e-09] [-4.15916726e-10 -5.06437577e-09 -1.13521466e-09] [ 4.15916726e-10 -5.06437577e-09 1.13521466e-09]] stress = [-2.46103658e-10 -2.43597746e-10 -9.55535788e-12 -1.87926322e-27 1.09401665e-10 3.17005564e-27] energy per atom = -11.487675245196193 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0