element(s): ['Mo', 'S'] AFLOW prototype label: A15B19_hP68_176_h2i_efh2i Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.324', '2.0694766', '0.84035134', '0.53359375', '0.83927208', '0.34471646', '0.69100373', '0.040146573', '0.17531478', '0.016759951', '0.063468869', '0.31743306', '0.82691195', '0.87017789', '0.31512841', '0.027874835', '0.95310185', '0.01542253', '0.63576987', '0.85662265'] model name: SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'Mo', 'Mo', 'S', 'S', 'S', 'S', 'S'] representative atom coordinates = [[0.83927208 0.34471646 0.25 ] [0.17531478 0.01675995 0.06346887] [0.31743306 0.82691195 0.87017789] [0. 0. 0.84035134] [0.33333333 0.66666667 0.53359375] [0.69100373 0.04014657 0.25 ] [0.31512841 0.02787484 0.95310185] [0.01542253 0.63576987 0.85662265]] spacegroup = 176 cell = [[9.324, 0, 0], [-4.662, 8.0748208648861, 0], [0, 0, 19.2958]] ========================================= Step Time Energy fmax BFGS: 0 12:44:37 -313.025434 3.6022 BFGS: 1 12:44:38 -317.591282 2.5300 BFGS: 2 12:44:38 -325.636901 1.9042 BFGS: 3 12:44:38 -329.070086 1.7684 BFGS: 4 12:44:38 -331.455862 1.5284 BFGS: 5 12:44:38 -332.968862 1.2369 BFGS: 6 12:44:38 -333.956537 0.9179 BFGS: 7 12:44:39 -334.614599 0.9508 BFGS: 8 12:44:39 -335.105415 1.0189 BFGS: 9 12:44:39 -338.872058 1.0386 BFGS: 10 12:44:39 -339.103762 1.0478 BFGS: 11 12:44:39 -339.360917 1.0048 BFGS: 12 12:44:39 -339.626023 0.9425 BFGS: 13 12:44:39 -339.849629 0.8736 BFGS: 14 12:44:39 -340.036994 0.8120 BFGS: 15 12:44:40 -340.193141 0.7856 BFGS: 16 12:44:40 -340.327800 0.7790 BFGS: 17 12:44:40 -340.447717 0.7719 BFGS: 18 12:44:40 -340.557671 0.7646 BFGS: 19 12:44:40 -340.661091 0.7571 BFGS: 20 12:44:40 -340.760412 0.7494 BFGS: 21 12:44:40 -342.614966 0.9096 BFGS: 22 12:44:40 -342.714649 0.9014 BFGS: 23 12:44:40 -342.812646 0.8936 BFGS: 24 12:44:40 -342.910191 0.8859 BFGS: 25 12:44:41 -343.007719 0.8780 BFGS: 26 12:44:41 -343.105337 0.8697 BFGS: 27 12:44:41 -343.202990 0.8609 BFGS: 28 12:44:41 -343.300535 0.8517 BFGS: 29 12:44:41 -343.397785 0.8418 BFGS: 30 12:44:41 -341.619111 0.6560 BFGS: 31 12:44:41 -341.748819 0.6451 BFGS: 32 12:44:41 -341.862875 0.6315 BFGS: 33 12:44:42 -341.962604 0.6159 BFGS: 34 12:44:42 -342.050051 0.5987 BFGS: 35 12:44:42 -342.127375 0.5801 BFGS: 36 12:44:42 -342.196792 0.6468 BFGS: 37 12:44:42 -342.260472 0.7131 BFGS: 38 12:44:42 -342.320328 0.7711 BFGS: 39 12:44:42 -342.377858 0.8204 BFGS: 40 12:44:42 -342.434130 0.8612 BFGS: 41 12:44:42 -342.489854 0.8938 BFGS: 42 12:44:42 -342.545463 0.9190 BFGS: 43 12:44:42 -342.601195 0.9373 BFGS: 44 12:44:43 -342.657147 0.9492 BFGS: 45 12:44:43 -342.713319 0.9554 BFGS: 46 12:44:43 -342.769644 0.9563 BFGS: 47 12:44:43 -342.826016 0.9524 BFGS: 48 12:44:43 -342.882298 0.9443 BFGS: 49 12:44:43 -342.938341 0.9322 BFGS: 50 12:44:43 -342.993989 0.9166 BFGS: 51 12:44:43 -342.895446 0.8978 BFGS: 52 12:44:43 -342.949534 0.8765 BFGS: 53 12:44:43 -343.001676 0.8461 BFGS: 54 12:44:43 -343.052349 0.8100 BFGS: 55 12:44:43 -343.101452 0.7701 BFGS: 56 12:44:43 -343.148760 0.7272 BFGS: 57 12:44:43 -343.194030 0.6821 BFGS: 58 12:44:43 -343.237033 0.6353 BFGS: 59 12:44:43 -343.277560 0.5870 BFGS: 60 12:44:43 -343.315426 0.5378 BFGS: 61 12:44:43 -343.350470 0.4879 BFGS: 62 12:44:43 -343.382556 0.4376 BFGS: 63 12:44:43 -343.411574 0.3872 BFGS: 64 12:44:43 -343.437445 0.3370 BFGS: 65 12:44:43 -343.460123 0.2875 BFGS: 66 12:44:44 -343.479604 0.2390 BFGS: 67 12:44:44 -341.454796 0.7423 BFGS: 68 12:44:44 -341.471130 0.7487 BFGS: 69 12:44:44 -341.484701 0.7560 BFGS: 70 12:44:44 -341.495673 0.7644 BFGS: 71 12:44:44 -341.504580 0.7742 BFGS: 72 12:44:44 -341.512730 0.7859 BFGS: 73 12:44:44 -341.522159 0.8004 BFGS: 74 12:44:44 -341.534867 0.8175 BFGS: 75 12:44:44 -341.549329 0.8307 BFGS: 76 12:44:45 -341.561593 0.8328 BFGS: 77 12:44:45 -341.571110 0.8276 BFGS: 78 12:44:45 -341.581279 0.8188 BFGS: 79 12:44:45 -341.593447 0.8070 BFGS: 80 12:44:45 -341.608495 0.7918 BFGS: 81 12:44:45 -341.626992 0.7718 BFGS: 82 12:44:45 -341.649126 0.7431 BFGS: 83 12:44:45 -341.664548 0.7215 BFGS: 84 12:44:46 -341.677849 0.7042 BFGS: 85 12:44:46 -341.691349 0.6868 BFGS: 86 12:44:46 -341.705685 0.6665 BFGS: 87 12:44:46 -341.721044 0.6412 BFGS: 88 12:44:46 -341.737393 0.6091 BFGS: 89 12:44:46 -341.754517 0.5692 BFGS: 90 12:44:46 -341.772055 0.5214 BFGS: 91 12:44:46 -341.789566 0.4663 BFGS: 92 12:44:46 -341.806634 0.4056 BFGS: 93 12:44:47 -341.822956 0.3417 BFGS: 94 12:44:47 -341.838384 0.2890 BFGS: 95 12:44:47 -341.852920 0.3143 BFGS: 96 12:44:47 -341.866687 0.3232 BFGS: 97 12:44:47 -341.879875 0.3144 BFGS: 98 12:44:47 -341.892674 0.2879 BFGS: 99 12:44:47 -341.905186 0.2450 BFGS: 100 12:44:47 -341.917350 0.1864 BFGS: 101 12:44:47 -341.928810 0.1109 BFGS: 102 12:44:48 -341.936859 0.1083 BFGS: 103 12:44:48 -341.940491 0.1034 BFGS: 104 12:44:48 -341.942459 0.0892 BFGS: 105 12:44:48 -341.943116 0.0813 BFGS: 106 12:44:48 -341.943688 0.0753 BFGS: 107 12:44:48 -341.944055 0.0726 BFGS: 108 12:44:48 -341.944275 0.0714 BFGS: 109 12:44:48 -341.944401 0.0700 BFGS: 110 12:44:48 -341.944504 0.0679 BFGS: 111 12:44:49 -341.944598 0.0654 BFGS: 112 12:44:49 -341.944694 0.0631 BFGS: 113 12:44:49 -341.944797 0.0619 BFGS: 114 12:44:49 -341.944919 0.0625 BFGS: 115 12:44:49 -341.945077 0.0653 BFGS: 116 12:44:49 -341.945303 0.0702 BFGS: 117 12:44:49 -341.945648 0.0803 BFGS: 118 12:44:49 -341.946181 0.0985 BFGS: 119 12:44:49 -343.676847 0.7074 BFGS: 120 12:44:49 -343.688733 0.7200 BFGS: 121 12:44:50 -343.700983 0.7350 BFGS: 122 12:44:50 -343.722620 0.7394 BFGS: 123 12:44:50 -343.749073 0.7433 BFGS: 124 12:44:50 -343.777838 0.7475 BFGS: 125 12:44:50 -343.773778 0.7506 BFGS: 126 12:44:50 -343.809500 0.7662 BFGS: 127 12:44:50 -343.844442 0.7826 BFGS: 128 12:44:50 -343.865591 0.8672 BFGS: 129 12:44:50 -343.902887 0.8759 BFGS: 130 12:44:50 -343.935452 0.8872 BFGS: 131 12:44:50 -343.966734 0.8978 BFGS: 132 12:44:50 -343.996524 0.9044 BFGS: 133 12:44:51 -344.032812 0.8994 BFGS: 134 12:44:51 -344.067490 0.8952 BFGS: 135 12:44:51 -344.103939 0.8854 BFGS: 136 12:44:51 -344.138490 0.8768 BFGS: 137 12:44:51 -344.172247 0.8675 BFGS: 138 12:44:51 -344.204495 0.8587 BFGS: 139 12:44:51 -344.274650 0.8498 BFGS: 140 12:44:51 -344.297810 0.8138 BFGS: 141 12:44:51 -344.334828 0.7850 BFGS: 142 12:44:51 -344.376968 0.7563 BFGS: 143 12:44:51 -344.420805 0.7322 BFGS: 144 12:44:52 -344.465647 0.7140 BFGS: 145 12:44:52 -344.511437 0.7015 BFGS: 146 12:44:52 -344.558165 0.6939 BFGS: 147 12:44:52 -344.605773 0.6905 BFGS: 148 12:44:52 -344.654165 0.6904 BFGS: 149 12:44:52 -344.703233 0.6931 BFGS: 150 12:44:52 -344.752866 0.6981 BFGS: 151 12:44:52 -344.802521 0.7048 BFGS: 152 12:44:52 -344.852176 0.7128 BFGS: 153 12:44:52 -344.901818 0.7220 BFGS: 154 12:44:52 -344.951429 0.7321 BFGS: 155 12:44:53 -345.000984 0.7430 BFGS: 156 12:44:53 -345.050453 0.7544 BFGS: 157 12:44:53 -345.099811 0.7662 BFGS: 158 12:44:53 -345.149028 0.7785 BFGS: 159 12:44:53 -345.198079 0.7910 BFGS: 160 12:44:53 -345.246940 0.8037 BFGS: 161 12:44:53 -345.295587 0.8166 BFGS: 162 12:44:53 -345.343999 0.8295 BFGS: 163 12:44:53 -345.392158 0.8424 BFGS: 164 12:44:53 -345.440048 0.8554 BFGS: 165 12:44:53 -345.487654 0.8682 BFGS: 166 12:44:53 -345.534964 0.8809 BFGS: 167 12:44:54 -345.581971 0.8935 BFGS: 168 12:44:54 -344.368396 0.9058 BFGS: 169 12:44:54 -344.412608 0.9051 BFGS: 170 12:44:54 -344.465879 0.9115 BFGS: 171 12:44:54 -344.526763 0.9212 BFGS: 172 12:44:54 -344.589249 0.9315 BFGS: 173 12:44:54 -344.649651 0.9411 BFGS: 174 12:44:54 -344.708281 0.9497 BFGS: 175 12:44:54 -344.765318 0.9573 BFGS: 176 12:44:54 -344.820869 0.9639 BFGS: 177 12:44:54 -344.875017 0.9695 BFGS: 178 12:44:54 -344.927845 0.9744 BFGS: 179 12:44:54 -344.979463 0.9785 BFGS: 180 12:44:55 -345.030017 0.9823 BFGS: 181 12:44:55 -345.079703 0.9858 BFGS: 182 12:44:55 -345.128771 0.9895 BFGS: 183 12:44:55 -345.177524 0.9936 BFGS: 184 12:44:55 -345.226368 0.9984 BFGS: 185 12:44:55 -345.275641 1.0041 BFGS: 186 12:44:55 -345.325562 1.0109 BFGS: 187 12:44:55 -345.376294 1.0187 BFGS: 188 12:44:55 -345.427960 1.0276 BFGS: 189 12:44:55 -345.480652 1.0374 BFGS: 190 12:44:55 -345.534428 1.0482 BFGS: 191 12:44:55 -345.589324 1.0600 BFGS: 192 12:44:56 -344.955494 0.9010 BFGS: 193 12:44:56 -345.015158 0.8821 BFGS: 194 12:44:56 -345.070436 0.8753 BFGS: 195 12:44:56 -345.123773 0.8680 BFGS: 196 12:44:56 -345.175849 0.8617 BFGS: 197 12:44:56 -345.227057 0.8572 BFGS: 198 12:44:56 -345.277638 0.8548 BFGS: 199 12:44:56 -345.327750 0.8547 BFGS: 200 12:44:56 -345.377505 0.8573 BFGS: 201 12:44:56 -345.426982 0.8624 BFGS: 202 12:44:57 -345.476238 0.8702 BFGS: 203 12:44:57 -345.525315 0.8807 BFGS: 204 12:44:57 -345.574245 0.8937 BFGS: 205 12:44:57 -345.623057 0.9092 BFGS: 206 12:44:57 -345.671809 0.9272 BFGS: 207 12:44:57 -345.720509 0.9473 BFGS: 208 12:44:57 -345.769237 0.9694 BFGS: 209 12:44:57 -345.818071 0.9932 BFGS: 210 12:44:57 -345.867108 1.0185 BFGS: 211 12:44:57 -345.916465 1.0523 BFGS: 212 12:44:58 -345.966271 1.1139 BFGS: 213 12:44:58 -346.016667 1.1768 BFGS: 214 12:44:58 -346.067801 1.2408 BFGS: 215 12:44:58 -346.119821 1.3059 BFGS: 216 12:44:58 -346.172874 1.3720 BFGS: 217 12:44:58 -346.227101 1.4391 BFGS: 218 12:44:58 -346.282638 1.5070 BFGS: 219 12:44:58 -346.339612 1.5757 BFGS: 220 12:44:58 -346.398146 1.6450 BFGS: 221 12:44:58 -346.458363 1.7148 BFGS: 222 12:44:58 -346.520384 1.7851 BFGS: 223 12:44:59 -346.584337 1.8556 BFGS: 224 12:44:59 -346.475365 1.9264 BFGS: 225 12:44:59 -346.548699 2.0035 BFGS: 226 12:44:59 -346.619965 2.0796 BFGS: 227 12:44:59 -342.814652 1.5639 BFGS: 228 12:44:59 -342.844111 1.5761 BFGS: 229 12:44:59 -346.751733 2.1580 BFGS: 230 12:44:59 -346.784184 2.1677 BFGS: 231 12:44:59 -346.819167 2.1813 BFGS: 232 12:44:59 -342.859135 1.0605 BFGS: 233 12:44:59 -342.889793 1.0386 BFGS: 234 12:45:00 -342.928460 1.0059 BFGS: 235 12:45:00 -342.972375 0.9649 BFGS: 236 12:45:00 -343.020526 0.9170 BFGS: 237 12:45:00 -343.073209 0.8839 BFGS: 238 12:45:00 -343.271647 0.9144 BFGS: 239 12:45:00 -345.722527 1.7187 BFGS: 240 12:45:00 -345.791096 1.7162 BFGS: 241 12:45:00 -345.889286 1.6807 BFGS: 242 12:45:00 -345.985253 1.6235 BFGS: 243 12:45:00 -346.066909 1.5673 BFGS: 244 12:45:00 -346.141908 1.5131 BFGS: 245 12:45:00 -346.223314 1.4528 BFGS: 246 12:45:01 -350.150192 2.4802 BFGS: 247 12:45:01 -350.229683 2.5520 BFGS: 248 12:45:01 -350.306643 2.6247 BFGS: 249 12:45:01 -350.384366 2.6973 BFGS: 250 12:45:01 -350.477037 2.7743 BFGS: 251 12:45:01 -350.591478 2.8577 BFGS: 252 12:45:01 -350.743655 2.9456 BFGS: 253 12:45:01 -350.931123 3.0380 BFGS: 254 12:45:01 -350.810402 3.1331 BFGS: 255 12:45:01 -347.396810 2.6041 BFGS: 256 12:45:01 -347.625028 2.6778 BFGS: 257 12:45:01 -347.864581 2.7666 BFGS: 258 12:45:02 -348.108196 2.8608 BFGS: 259 12:45:02 -348.344889 2.9579 BFGS: 260 12:45:02 -348.581849 3.0544 BFGS: 261 12:45:02 -348.802994 3.1425 BFGS: 262 12:45:02 -348.962415 3.2165 BFGS: 263 12:45:02 -349.101313 3.2810 BFGS: 264 12:45:02 -349.229335 3.3405 BFGS: 265 12:45:02 -349.349837 3.3963 BFGS: 266 12:45:02 -349.464555 3.4494 BFGS: 267 12:45:02 -349.574560 3.5000 BFGS: 268 12:45:02 -349.680595 3.5487 BFGS: 269 12:45:02 -353.068925 3.5955 BFGS: 270 12:45:02 -353.160774 3.6452 BFGS: 271 12:45:03 -353.254039 3.6939 BFGS: 272 12:45:03 -353.345536 3.7404 BFGS: 273 12:45:03 -353.434927 3.7850 BFGS: 274 12:45:03 -353.522487 3.8280 BFGS: 275 12:45:03 -340.699676 3.8697 BFGS: 276 12:45:03 -340.750350 3.8837 BFGS: 277 12:45:03 -353.708229 3.8975 BFGS: 278 12:45:03 -353.760712 3.9126 BFGS: 279 12:45:03 -353.817263 3.9276 BFGS: 280 12:45:04 -353.876928 3.9424 BFGS: 281 12:45:04 -353.939043 3.9572 BFGS: 282 12:45:04 -354.003133 3.9718 BFGS: 283 12:45:04 -354.068862 3.9862 BFGS: 284 12:45:04 -354.135995 4.0005 BFGS: 285 12:45:04 -354.204363 4.0146 BFGS: 286 12:45:04 -354.273851 4.0286 BFGS: 287 12:45:04 -354.344378 4.0425 BFGS: 288 12:45:04 -354.415889 4.0561 BFGS: 289 12:45:04 -354.488349 4.0697 BFGS: 290 12:45:04 -354.561734 4.0830 BFGS: 291 12:45:04 -354.636032 4.0963 BFGS: 292 12:45:05 -354.711236 4.1094 BFGS: 293 12:45:05 -354.787348 4.1223 BFGS: 294 12:45:05 -354.864371 4.1351 BFGS: 295 12:45:05 -354.942312 4.1478 BFGS: 296 12:45:05 -355.021181 4.1603 BFGS: 297 12:45:05 -355.100990 4.1726 BFGS: 298 12:45:05 -355.181752 4.1849 BFGS: 299 12:45:05 -355.263482 4.1969 BFGS: 300 12:45:06 -353.290520 4.2089 BFGS: 301 12:45:06 -353.346664 4.2154 BFGS: 302 12:45:06 -353.405878 4.2207 BFGS: 303 12:45:06 -353.467725 4.2255 BFGS: 304 12:45:06 -353.531922 4.2301 BFGS: 305 12:45:06 -353.598271 4.2345 BFGS: 306 12:45:06 -353.666626 4.2389 BFGS: 307 12:45:06 -353.736880 4.2434 BFGS: 308 12:45:06 -353.808953 4.2478 BFGS: 309 12:45:06 -353.882787 4.2523 BFGS: 310 12:45:06 -353.958339 4.2568 BFGS: 311 12:45:07 -354.035580 4.2612 BFGS: 312 12:45:07 -354.114491 4.2657 BFGS: 313 12:45:07 -354.195065 4.2701 BFGS: 314 12:45:07 -354.277300 4.2744 BFGS: 315 12:45:07 -354.361202 4.2786 BFGS: 316 12:45:07 -354.446785 4.2827 BFGS: 317 12:45:07 -354.534068 4.2866 BFGS: 318 12:45:07 -354.623077 4.2904 BFGS: 319 12:45:07 -354.713844 4.2940 BFGS: 320 12:45:07 -354.806404 4.2974 BFGS: 321 12:45:08 -354.900801 4.3006 BFGS: 322 12:45:08 -354.997084 4.3036 BFGS: 323 12:45:08 -355.095307 4.3062 BFGS: 324 12:45:08 -355.195530 4.3086 BFGS: 325 12:45:08 -355.297821 4.3107 BFGS: 326 12:45:08 -355.402254 4.3124 BFGS: 327 12:45:08 -355.508909 4.3137 BFGS: 328 12:45:08 -355.617875 4.3147 BFGS: 329 12:45:08 -355.729249 4.3152 BFGS: 330 12:45:08 -355.843137 4.3152 BFGS: 331 12:45:08 -355.959654 4.3148 BFGS: 332 12:45:09 -356.078925 4.3138 BFGS: 333 12:45:09 -356.201088 4.3122 BFGS: 334 12:45:09 -356.326292 4.3101 BFGS: 335 12:45:09 -356.454700 4.3072 BFGS: 336 12:45:09 -356.586491 4.3037 BFGS: 337 12:45:09 -356.721860 4.2994 BFGS: 338 12:45:09 -356.861022 4.2943 BFGS: 339 12:45:09 -357.004213 4.2883 BFGS: 340 12:45:09 -357.151691 4.2814 BFGS: 341 12:45:09 -357.303745 4.2734 BFGS: 342 12:45:09 -357.460690 4.2643 BFGS: 343 12:45:10 -357.622881 4.2540 BFGS: 344 12:45:10 -357.790711 4.2424 BFGS: 345 12:45:10 -357.964621 4.2294 BFGS: 346 12:45:10 -358.145110 4.2148 BFGS: 347 12:45:10 -358.332742 4.1985 BFGS: 348 12:45:10 -358.528157 4.1803 BFGS: 349 12:45:10 -358.732096 4.1600 BFGS: 350 12:45:10 -358.945414 4.1373 BFGS: 351 12:45:10 -359.169109 4.1120 BFGS: 352 12:45:10 -345.974949 4.0838 BFGS: 353 12:45:10 -346.202215 4.0554 BFGS: 354 12:45:11 -346.441647 4.0225 BFGS: 355 12:45:11 -346.693724 3.9852 BFGS: 356 12:45:11 -346.959526 3.9434 BFGS: 357 12:45:11 -347.240686 3.8965 BFGS: 358 12:45:11 -339.266601 2.9108 BFGS: 359 12:45:11 -339.533992 2.9008 BFGS: 360 12:45:11 -339.831871 2.8976 BFGS: 361 12:45:11 -340.169866 2.8998 BFGS: 362 12:45:11 -346.020430 3.5131 BFGS: 363 12:45:11 -346.456034 3.5405 BFGS: 364 12:45:11 -341.560544 3.5610 BFGS: 365 12:45:11 -342.060414 3.5219 BFGS: 366 12:45:12 -342.491714 3.4805 BFGS: 367 12:45:12 -342.881879 3.4367 BFGS: 368 12:45:12 -343.245038 3.3907 BFGS: 369 12:45:12 -343.589291 3.3425 BFGS: 370 12:45:12 -343.919606 3.2920 BFGS: 371 12:45:12 -344.219352 3.2426 BFGS: 372 12:45:12 -344.493441 3.1944 BFGS: 373 12:45:12 -344.748212 3.1470 BFGS: 374 12:45:12 -343.895599 3.1002 BFGS: 375 12:45:12 -344.135062 3.0540 BFGS: 376 12:45:12 -344.361427 3.0087 BFGS: 377 12:45:13 -344.577214 2.9642 BFGS: 378 12:45:13 -344.784320 2.9202 BFGS: 379 12:45:13 -344.984230 2.8765 BFGS: 380 12:45:13 -345.178141 2.8329 BFGS: 381 12:45:13 -345.367050 2.7893 BFGS: 382 12:45:13 -345.551817 2.7456 BFGS: 383 12:45:13 -345.733201 2.7224 BFGS: 384 12:45:13 -339.502224 2.1765 BFGS: 385 12:45:13 -339.669454 2.1062 BFGS: 386 12:45:14 -339.838558 2.0340 BFGS: 387 12:45:14 -340.007012 1.9602 BFGS: 388 12:45:14 -340.174032 1.8847 BFGS: 389 12:45:14 -340.339894 1.8074 BFGS: 390 12:45:14 -340.505527 1.7280 BFGS: 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1.5647 BFGS: 2859 12:46:16 -358.901452 0.9995 BFGS: 2860 12:46:16 -358.904304 1.0014 BFGS: 2861 12:46:17 -363.147344 1.5651 BFGS: 2862 12:46:17 -363.150910 1.5647 BFGS: 2863 12:46:17 -358.901100 0.9993 BFGS: 2864 12:46:17 -358.903975 1.0012 BFGS: 2865 12:46:17 -363.147684 1.5651 BFGS: 2866 12:46:17 -358.906793 1.0032 BFGS: 2867 12:46:17 -363.149595 1.5649 BFGS: 2868 12:46:17 -363.150479 1.5647 BFGS: 2869 12:46:17 -358.901497 0.9996 BFGS: 2870 12:46:17 -358.904360 1.0015 BFGS: 2871 12:46:17 -363.147250 1.5651 BFGS: 2872 12:46:17 -363.150839 1.5647 BFGS: 2873 12:46:17 -358.901140 0.9993 BFGS: 2874 12:46:17 -358.904026 1.0013 BFGS: 2875 12:46:17 -363.147596 1.5651 BFGS: 2876 12:46:17 -358.906855 1.0032 BFGS: 2877 12:46:17 -363.149519 1.5649 BFGS: 2878 12:46:17 -363.150409 1.5648 BFGS: 2879 12:46:17 -358.901537 0.9996 BFGS: 2880 12:46:17 -358.904410 1.0015 BFGS: 2881 12:46:17 -363.147164 1.5651 BFGS: 2882 12:46:17 -363.150773 1.5647 BFGS: 2883 12:46:17 -358.901175 0.9993 BFGS: 2884 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0.9996 BFGS: 2910 12:46:17 -358.904530 1.0016 BFGS: 2911 12:46:17 -363.146940 1.5652 BFGS: 2912 12:46:17 -363.150609 1.5648 BFGS: 2913 12:46:17 -358.901250 0.9993 BFGS: 2914 12:46:17 -358.904180 1.0013 BFGS: 2915 12:46:17 -363.147304 1.5652 BFGS: 2916 12:46:17 -358.907053 1.0033 BFGS: 2917 12:46:17 -363.149273 1.5650 BFGS: 2918 12:46:17 -363.150183 1.5649 BFGS: 2919 12:46:17 -358.901643 0.9996 BFGS: 2920 12:46:17 -358.904560 1.0016 BFGS: 2921 12:46:17 -363.146876 1.5652 BFGS: 2922 12:46:18 -363.150565 1.5648 BFGS: 2923 12:46:18 -358.901265 0.9993 BFGS: 2924 12:46:18 -358.904207 1.0013 BFGS: 2925 12:46:18 -363.147244 1.5652 BFGS: 2926 12:46:18 -363.150940 1.5647 BFGS: 2927 12:46:18 -358.900894 0.9991 BFGS: 2928 12:46:18 -358.903860 1.0011 BFGS: 2929 12:46:18 -363.147604 1.5651 BFGS: 2930 12:46:18 -358.906765 1.0031 BFGS: 2931 12:46:18 -363.149587 1.5649 BFGS: 2932 12:46:18 -363.150504 1.5648 BFGS: 2933 12:46:18 -358.901295 0.9994 BFGS: 2934 12:46:18 -358.904248 1.0014 BFGS: 2935 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1.0032 BFGS: 2961 12:46:18 -363.149420 1.5650 BFGS: 2962 12:46:18 -363.150352 1.5649 BFGS: 2963 12:46:18 -358.901356 0.9994 BFGS: 2964 12:46:18 -358.904343 1.0014 BFGS: 2965 12:46:18 -363.146966 1.5652 BFGS: 2966 12:46:18 -363.150746 1.5648 BFGS: 2967 12:46:18 -358.900967 0.9991 BFGS: 2968 12:46:18 -358.903980 1.0012 BFGS: 2969 12:46:18 -363.147345 1.5652 BFGS: 2970 12:46:18 -358.906932 1.0032 BFGS: 2971 12:46:18 -363.149375 1.5650 BFGS: 2972 12:46:18 -363.150312 1.5649 BFGS: 2973 12:46:18 -358.901366 0.9994 BFGS: 2974 12:46:18 -358.904366 1.0014 BFGS: 2975 12:46:18 -363.146909 1.5653 BFGS: 2976 12:46:18 -363.150710 1.5648 BFGS: 2977 12:46:18 -358.900974 0.9991 BFGS: 2978 12:46:18 -358.903999 1.0012 BFGS: 2979 12:46:18 -363.147292 1.5652 BFGS: 2980 12:46:18 -358.906962 1.0032 BFGS: 2981 12:46:18 -363.149334 1.5650 BFGS: 2982 12:46:18 -363.150276 1.5649 BFGS: 2983 12:46:18 -358.901373 0.9994 BFGS: 2984 12:46:19 -358.904384 1.0014 BFGS: 2985 12:46:19 -363.146857 1.5653 BFGS: 2986 12:46:19 -363.150678 1.5649 BFGS: 2987 12:46:19 -358.900977 0.9991 BFGS: 2988 12:46:19 -358.904014 1.0012 BFGS: 2989 12:46:19 -363.147244 1.5652 BFGS: 2990 12:46:19 -358.906989 1.0032 BFGS: 2991 12:46:19 -363.149298 1.5650 BFGS: 2992 12:46:19 -363.150245 1.5649 BFGS: 2993 12:46:19 -358.901375 0.9994 BFGS: 2994 12:46:19 -358.904399 1.0014 BFGS: 2995 12:46:19 -363.146809 1.5653 BFGS: 2996 12:46:19 -363.150650 1.5649 BFGS: 2997 12:46:19 -358.900975 0.9991 BFGS: 2998 12:46:19 -358.904025 1.0012 BFGS: 2999 12:46:19 -363.147200 1.5652 BFGS: 3000 12:46:19 -358.907012 1.0032 BFGS: 3001 12:46:19 -363.149266 1.5651 BFGS: 3002 12:46:19 -363.150217 1.5649 BFGS: 3003 12:46:19 -358.901373 0.9994 BFGS: 3004 12:46:19 -358.904409 1.0014 BFGS: 3005 12:46:19 -363.146766 1.5653 BFGS: 3006 12:46:19 -363.150627 1.5649 BFGS: 3007 12:46:19 -358.900970 0.9991 BFGS: 3008 12:46:19 -358.904032 1.0012 BFGS: 3009 12:46:19 -363.147161 1.5653 BFGS: 3010 12:46:19 -358.907032 1.0032 BFGS: 3011 12:46:19 -363.149237 1.5651 BFGS: 3012 12:46:19 -363.150194 1.5650 BFGS: 3013 12:46:19 -358.901368 0.9994 BFGS: 3014 12:46:19 -358.904417 1.0014 BFGS: 3015 12:46:19 -363.146726 1.5653 BFGS: 3016 12:46:19 -363.150608 1.5649 BFGS: 3017 12:46:19 -358.900961 0.9991 BFGS: 3018 12:46:19 -358.904036 1.0012 BFGS: 3019 12:46:19 -363.147125 1.5653 BFGS: 3020 12:46:19 -358.907048 1.0032 BFGS: 3021 12:46:19 -363.149213 1.5651 BFGS: 3022 12:46:19 -363.150174 1.5650 BFGS: 3023 12:46:19 -358.901358 0.9993 BFGS: 3024 12:46:19 -358.904420 1.0014 BFGS: 3025 12:46:19 -363.146690 1.5653 BFGS: 3026 12:46:19 -363.150592 1.5649 BFGS: 3027 12:46:19 -358.900948 0.9991 BFGS: 3028 12:46:19 -358.904037 1.0012 BFGS: 3029 12:46:19 -363.147093 1.5653 BFGS: 3030 12:46:19 -363.151001 1.5649 BFGS: 3031 12:46:19 -358.900545 0.9988 BFGS: 3032 12:46:19 -358.903659 1.0009 BFGS: 3033 12:46:19 -363.147487 1.5652 BFGS: 3034 12:46:19 -358.906707 1.0030 BFGS: 3035 12:46:19 -363.149587 1.5650 BFGS: 3036 12:46:19 -363.150556 1.5649 BFGS: 3037 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1.0009 BFGS: 3063 12:46:20 -363.147353 1.5653 BFGS: 3064 12:46:20 -358.906775 1.0030 BFGS: 3065 12:46:20 -363.149491 1.5651 BFGS: 3066 12:46:20 -363.150475 1.5650 BFGS: 3067 12:46:20 -358.900943 0.9991 BFGS: 3068 12:46:20 -358.904083 1.0012 BFGS: 3069 12:46:20 -363.146906 1.5653 BFGS: 3070 12:46:20 -363.150901 1.5649 BFGS: 3071 12:46:20 -358.900524 0.9988 BFGS: 3072 12:46:20 -358.903691 1.0009 BFGS: 3073 12:46:20 -363.147317 1.5653 BFGS: 3074 12:46:20 -358.906790 1.0030 BFGS: 3075 12:46:20 -363.149467 1.5651 BFGS: 3076 12:46:20 -363.150456 1.5650 BFGS: 3077 12:46:20 -358.900932 0.9990 BFGS: 3078 12:46:20 -358.904085 1.0012 BFGS: 3079 12:46:20 -363.146870 1.5654 BFGS: 3080 12:46:20 -363.150887 1.5649 BFGS: 3081 12:46:20 -358.900509 0.9987 BFGS: 3082 12:46:20 -358.903690 1.0009 BFGS: 3083 12:46:20 -363.147285 1.5653 BFGS: 3084 12:46:20 -358.906802 1.0030 BFGS: 3085 12:46:20 -363.149447 1.5651 BFGS: 3086 12:46:20 -363.150442 1.5650 BFGS: 3087 12:46:20 -358.900916 0.9990 BFGS: 3088 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1.5653 BFGS: 3114 12:46:21 -358.906818 1.0030 BFGS: 3115 12:46:21 -363.149408 1.5652 BFGS: 3116 12:46:21 -363.150418 1.5651 BFGS: 3117 12:46:21 -358.900850 0.9990 BFGS: 3118 12:46:21 -358.904059 1.0011 BFGS: 3119 12:46:21 -363.146762 1.5654 BFGS: 3120 12:46:21 -363.150864 1.5650 BFGS: 3121 12:46:21 -358.900414 0.9986 BFGS: 3122 12:46:21 -358.903651 1.0008 BFGS: 3123 12:46:21 -363.147192 1.5654 BFGS: 3124 12:46:21 -358.906818 1.0030 BFGS: 3125 12:46:21 -363.149402 1.5652 BFGS: 3126 12:46:21 -363.150417 1.5651 BFGS: 3127 12:46:21 -358.900822 0.9989 BFGS: 3128 12:46:21 -358.904046 1.0011 BFGS: 3129 12:46:21 -363.146743 1.5654 BFGS: 3130 12:46:21 -363.150866 1.5650 BFGS: 3131 12:46:21 -358.900382 0.9986 BFGS: 3132 12:46:21 -358.903634 1.0008 BFGS: 3133 12:46:21 -363.147176 1.5654 BFGS: 3134 12:46:21 -358.906815 1.0030 BFGS: 3135 12:46:21 -363.149398 1.5652 BFGS: 3136 12:46:21 -363.150419 1.5651 BFGS: 3137 12:46:21 -358.900791 0.9989 BFGS: 3138 12:46:21 -358.904029 1.0011 BFGS: 3139 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1.0029 BFGS: 3165 12:46:21 -363.149404 1.5652 BFGS: 3166 12:46:22 -363.150441 1.5651 BFGS: 3167 12:46:22 -358.900680 0.9988 BFGS: 3168 12:46:22 -358.903964 1.0010 BFGS: 3169 12:46:22 -363.146694 1.5655 BFGS: 3170 12:46:22 -363.150904 1.5651 BFGS: 3171 12:46:22 -358.900227 0.9985 BFGS: 3172 12:46:22 -358.903540 1.0007 BFGS: 3173 12:46:22 -363.147141 1.5654 BFGS: 3174 12:46:22 -358.906778 1.0029 BFGS: 3175 12:46:22 -363.149411 1.5652 BFGS: 3176 12:46:22 -363.150453 1.5651 BFGS: 3177 12:46:22 -358.900638 0.9988 BFGS: 3178 12:46:22 -358.903937 1.0010 BFGS: 3179 12:46:22 -363.146687 1.5655 BFGS: 3180 12:46:22 -363.150920 1.5651 BFGS: 3181 12:46:22 -358.900182 0.9985 BFGS: 3182 12:46:22 -358.903511 1.0007 BFGS: 3183 12:46:22 -363.147138 1.5654 BFGS: 3184 12:46:22 -358.906764 1.0029 BFGS: 3185 12:46:22 -363.149420 1.5652 BFGS: 3186 12:46:22 -363.150468 1.5651 BFGS: 3187 12:46:22 -358.900594 0.9987 BFGS: 3188 12:46:22 -358.903908 1.0010 BFGS: 3189 12:46:22 -363.146683 1.5655 BFGS: 3190 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12:46:48 -358.891733 0.9931 BFGS: 4772 12:46:48 -358.899313 0.9973 BFGS: 4773 12:46:48 -363.141655 1.5674 BFGS: 4774 12:46:48 -358.906401 1.0014 BFGS: 4775 12:46:48 -363.147503 1.5670 BFGS: 4776 12:46:48 -363.150027 1.5668 BFGS: 4777 12:46:48 -358.892256 0.9933 BFGS: 4778 12:46:48 -358.899807 0.9976 BFGS: 4779 12:46:48 -363.141025 1.5675 BFGS: 4780 12:46:48 -363.151496 1.5666 BFGS: 4781 12:46:48 -358.890815 0.9925 BFGS: 4782 12:46:48 -358.898530 0.9969 BFGS: 4783 12:46:48 -363.142429 1.5673 BFGS: 4784 12:46:48 -358.905730 1.0010 BFGS: 4785 12:46:48 -363.148282 1.5669 BFGS: 4786 12:46:48 -363.150815 1.5667 BFGS: 4787 12:46:48 -358.891393 0.9929 BFGS: 4788 12:46:48 -358.899075 0.9972 BFGS: 4789 12:46:48 -363.141720 1.5674 BFGS: 4790 12:46:48 -358.906252 1.0013 BFGS: 4791 12:46:48 -363.147633 1.5670 BFGS: 4792 12:46:48 -363.150184 1.5668 BFGS: 4793 12:46:48 -358.891933 0.9932 BFGS: 4794 12:46:48 -358.899584 0.9975 BFGS: 4795 12:46:48 -363.141071 1.5675 BFGS: 4796 12:46:48 -358.906734 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0.9539 BFGS: 9642 12:48:05 -358.870040 0.9747 BFGS: 9643 12:48:05 -363.106769 1.5626 BFGS: 9644 12:48:05 -358.902053 0.9946 BFGS: 9645 12:48:05 -363.136241 1.5659 BFGS: 9646 12:48:05 -363.148370 1.5670 BFGS: 9647 12:48:05 -358.835758 0.9546 BFGS: 9648 12:48:05 -358.871211 0.9754 BFGS: 9649 12:48:05 -363.105351 1.5624 BFGS: 9650 12:48:05 -358.903084 0.9953 BFGS: 9651 12:48:06 -363.134937 1.5657 BFGS: 9652 12:48:06 -363.147091 1.5669 BFGS: 9653 12:48:06 -358.836934 0.9552 BFGS: 9654 12:48:06 -358.872239 0.9760 BFGS: 9655 12:48:06 -363.104123 1.5622 BFGS: 9656 12:48:06 -358.903984 0.9959 BFGS: 9657 12:48:06 -363.133800 1.5656 BFGS: 9658 12:48:06 -363.145973 1.5668 BFGS: 9659 12:48:06 -358.837963 0.9557 BFGS: 9660 12:48:06 -358.873137 0.9765 BFGS: 9661 12:48:06 -363.103051 1.5621 BFGS: 9662 12:48:06 -358.904771 0.9964 BFGS: 9663 12:48:06 -363.132805 1.5656 BFGS: 9664 12:48:06 -363.144993 1.5667 BFGS: 9665 12:48:06 -358.838863 0.9562 BFGS: 9666 12:48:06 -358.873924 0.9769 BFGS: 9667 12:48:06 -363.102110 1.5620 BFGS: 9668 12:48:06 -358.905461 0.9968 BFGS: 9669 12:48:06 -363.131932 1.5655 BFGS: 9670 12:48:06 -363.144133 1.5667 BFGS: 9671 12:48:06 -358.839652 0.9566 BFGS: 9672 12:48:06 -358.874614 0.9773 BFGS: 9673 12:48:06 -363.101285 1.5619 BFGS: 9674 12:48:06 -358.906068 0.9972 BFGS: 9675 12:48:06 -363.131164 1.5655 BFGS: 9676 12:48:06 -363.143377 1.5667 BFGS: 9677 12:48:06 -358.840344 0.9569 BFGS: 9678 12:48:06 -358.875220 0.9776 BFGS: 9679 12:48:06 -363.100560 1.5618 BFGS: 9680 12:48:06 -363.151955 1.5673 BFGS: 9681 12:48:06 -358.832840 0.9528 BFGS: 9682 12:48:06 -358.868495 0.9737 BFGS: 9683 12:48:06 -363.109053 1.5626 BFGS: 9684 12:48:06 -358.900573 0.9937 BFGS: 9685 12:48:06 -363.138200 1.5660 BFGS: 9686 12:48:06 -363.150240 1.5671 BFGS: 9687 12:48:06 -358.834325 0.9538 BFGS: 9688 12:48:06 -358.869828 0.9746 BFGS: 9689 12:48:06 -363.107334 1.5625 BFGS: 9690 12:48:06 -358.901781 0.9945 BFGS: 9691 12:48:06 -363.136653 1.5658 BFGS: 9692 12:48:06 -363.148737 1.5669 BFGS: 9693 12:48:06 -358.835685 0.9545 BFGS: 9694 12:48:06 -358.871027 0.9753 BFGS: 9695 12:48:06 -363.105883 1.5623 BFGS: 9696 12:48:06 -358.902838 0.9952 BFGS: 9697 12:48:06 -363.135317 1.5657 BFGS: 9698 12:48:06 -363.147426 1.5668 BFGS: 9699 12:48:06 -358.836890 0.9552 BFGS: 9700 12:48:06 -358.872081 0.9759 BFGS: 9701 12:48:06 -363.104625 1.5621 BFGS: 9702 12:48:06 -358.903762 0.9958 BFGS: 9703 12:48:06 -363.134151 1.5655 BFGS: 9704 12:48:06 -363.146279 1.5667 BFGS: 9705 12:48:06 -358.837945 0.9557 BFGS: 9706 12:48:06 -358.873004 0.9764 BFGS: 9707 12:48:06 -363.103523 1.5620 BFGS: 9708 12:48:06 -358.904572 0.9963 BFGS: 9709 12:48:06 -363.133128 1.5655 BFGS: 9710 12:48:06 -363.145272 1.5667 BFGS: 9711 12:48:06 -358.838868 0.9562 BFGS: 9712 12:48:06 -358.873813 0.9769 BFGS: 9713 12:48:06 -363.102556 1.5619 BFGS: 9714 12:48:06 -358.905282 0.9968 BFGS: 9715 12:48:06 -363.132230 1.5654 BFGS: 9716 12:48:07 -363.144388 1.5666 BFGS: 9717 12:48:07 -358.839678 0.9566 BFGS: 9718 12:48:07 -358.874523 0.9773 BFGS: 9719 12:48:07 -363.101706 1.5618 BFGS: 9720 12:48:07 -358.905907 0.9971 BFGS: 9721 12:48:07 -363.131439 1.5654 BFGS: 9722 12:48:07 -363.143608 1.5666 BFGS: 9723 12:48:07 -358.840390 0.9569 BFGS: 9724 12:48:07 -358.875148 0.9776 BFGS: 9725 12:48:07 -363.100959 1.5617 BFGS: 9726 12:48:07 -363.152145 1.5672 BFGS: 9727 12:48:07 -358.832925 0.9528 BFGS: 9728 12:48:07 -358.868449 0.9737 BFGS: 9729 12:48:07 -363.109411 1.5625 BFGS: 9730 12:48:07 -358.900446 0.9937 BFGS: 9731 12:48:07 -363.138427 1.5659 BFGS: 9732 12:48:07 -363.150426 1.5670 BFGS: 9733 12:48:07 -358.834414 0.9538 BFGS: 9734 12:48:07 -358.869786 0.9746 BFGS: 9735 12:48:07 -363.107689 1.5624 BFGS: 9736 12:48:07 -358.901659 0.9945 BFGS: 9737 12:48:07 -363.136873 1.5657 BFGS: 9738 12:48:07 -363.148916 1.5669 BFGS: 9739 12:48:07 -358.835779 0.9546 BFGS: 9740 12:48:07 -358.870991 0.9753 BFGS: 9741 12:48:07 -363.106230 1.5622 BFGS: 9742 12:48:07 -358.902723 0.9952 BFGS: 9743 12:48:07 -363.135530 1.5656 BFGS: 9744 12:48:07 -363.147598 1.5668 BFGS: 9745 12:48:07 -358.836989 0.9552 BFGS: 9746 12:48:07 -358.872052 0.9759 BFGS: 9747 12:48:07 -363.104964 1.5620 BFGS: 9748 12:48:07 -358.903655 0.9958 BFGS: 9749 12:48:07 -363.134356 1.5655 BFGS: 9750 12:48:07 -363.146443 1.5667 BFGS: 9751 12:48:07 -358.838050 0.9557 BFGS: 9752 12:48:07 -358.872982 0.9764 BFGS: 9753 12:48:07 -363.103853 1.5619 BFGS: 9754 12:48:07 -358.904472 0.9963 BFGS: 9755 12:48:07 -363.133324 1.5654 BFGS: 9756 12:48:07 -363.145427 1.5666 BFGS: 9757 12:48:07 -358.838981 0.9562 BFGS: 9758 12:48:07 -358.873798 0.9769 BFGS: 9759 12:48:07 -363.102877 1.5617 BFGS: 9760 12:48:07 -358.905190 0.9968 BFGS: 9761 12:48:07 -363.132417 1.5653 BFGS: 9762 12:48:07 -363.144533 1.5666 BFGS: 9763 12:48:07 -358.839798 0.9566 BFGS: 9764 12:48:07 -358.874515 0.9773 BFGS: 9765 12:48:07 -363.102018 1.5616 BFGS: 9766 12:48:07 -358.905822 0.9972 BFGS: 9767 12:48:07 -363.131617 1.5653 BFGS: 9768 12:48:07 -363.143745 1.5665 BFGS: 9769 12:48:07 -358.840517 0.9570 BFGS: 9770 12:48:07 -358.875148 0.9776 BFGS: 9771 12:48:07 -363.101261 1.5616 BFGS: 9772 12:48:07 -358.906380 0.9975 BFGS: 9773 12:48:07 -363.130910 1.5652 BFGS: 9774 12:48:07 -363.143049 1.5665 BFGS: 9775 12:48:07 -358.841152 0.9573 BFGS: 9776 12:48:07 -358.875706 0.9779 BFGS: 9777 12:48:07 -363.100593 1.5615 BFGS: 9778 12:48:07 -363.151630 1.5671 BFGS: 9779 12:48:07 -358.833665 0.9531 BFGS: 9780 12:48:07 -358.868979 0.9740 BFGS: 9781 12:48:07 -363.109090 1.5624 BFGS: 9782 12:48:07 -358.900828 0.9940 BFGS: 9783 12:48:08 -363.138020 1.5658 BFGS: 9784 12:48:08 -363.149988 1.5670 BFGS: 9785 12:48:08 -358.835078 0.9541 BFGS: 9786 12:48:08 -358.870253 0.9748 BFGS: 9787 12:48:08 -363.107442 1.5622 BFGS: 9788 12:48:08 -358.901987 0.9948 BFGS: 9789 12:48:08 -363.136533 1.5656 BFGS: 9790 12:48:08 -363.148544 1.5668 BFGS: 9791 12:48:08 -358.836380 0.9548 BFGS: 9792 12:48:08 -358.871404 0.9755 BFGS: 9793 12:48:08 -363.106046 1.5620 BFGS: 9794 12:48:08 -358.903006 0.9954 BFGS: 9795 12:48:08 -363.135246 1.5655 BFGS: 9796 12:48:08 -363.147280 1.5667 BFGS: 9797 12:48:08 -358.837538 0.9554 BFGS: 9798 12:48:08 -358.872420 0.9761 BFGS: 9799 12:48:08 -363.104832 1.5618 BFGS: 9800 12:48:08 -358.903899 0.9960 BFGS: 9801 12:48:08 -363.134119 1.5654 BFGS: 9802 12:48:08 -363.146171 1.5666 BFGS: 9803 12:48:08 -358.838554 0.9559 BFGS: 9804 12:48:08 -358.873313 0.9766 BFGS: 9805 12:48:08 -363.103766 1.5617 BFGS: 9806 12:48:08 -358.904685 0.9965 BFGS: 9807 12:48:08 -363.133128 1.5653 BFGS: 9808 12:48:08 -363.145195 1.5665 BFGS: 9809 12:48:08 -358.839448 0.9564 BFGS: 9810 12:48:08 -358.874097 0.9770 BFGS: 9811 12:48:08 -363.102827 1.5616 BFGS: 9812 12:48:08 -358.905376 0.9969 BFGS: 9813 12:48:08 -363.132254 1.5652 BFGS: 9814 12:48:08 -363.144334 1.5665 BFGS: 9815 12:48:08 -358.840234 0.9568 BFGS: 9816 12:48:08 -358.874788 0.9774 BFGS: 9817 12:48:08 -363.102000 1.5615 BFGS: 9818 12:48:08 -358.905986 0.9973 BFGS: 9819 12:48:08 -363.131482 1.5652 BFGS: 9820 12:48:08 -363.143573 1.5665 BFGS: 9821 12:48:08 -358.840927 0.9571 BFGS: 9822 12:48:08 -358.875399 0.9778 BFGS: 9823 12:48:08 -363.101269 1.5614 BFGS: 9824 12:48:08 -363.152079 1.5671 BFGS: 9825 12:48:08 -358.833503 0.9530 BFGS: 9826 12:48:08 -358.868720 0.9738 BFGS: 9827 12:48:08 -363.109693 1.5623 BFGS: 9828 12:48:08 -358.900517 0.9938 BFGS: 9829 12:48:08 -363.138475 1.5657 BFGS: 9830 12:48:08 -363.150400 1.5669 BFGS: 9831 12:48:08 -358.834951 0.9540 BFGS: 9832 12:48:08 -358.870026 0.9747 BFGS: 9833 12:48:08 -363.108008 1.5621 BFGS: 9834 12:48:08 -358.901705 0.9946 BFGS: 9835 12:48:08 -363.136953 1.5655 BFGS: 9836 12:48:08 -363.148921 1.5668 BFGS: 9837 12:48:08 -358.836285 0.9547 BFGS: 9838 12:48:08 -358.871207 0.9754 BFGS: 9839 12:48:08 -363.106579 1.5619 BFGS: 9840 12:48:08 -358.902751 0.9953 BFGS: 9841 12:48:08 -363.135634 1.5654 BFGS: 9842 12:48:08 -363.147625 1.5666 BFGS: 9843 12:48:08 -358.837471 0.9553 BFGS: 9844 12:48:08 -358.872250 0.9760 BFGS: 9845 12:48:08 -363.105333 1.5617 BFGS: 9846 12:48:08 -358.903669 0.9959 BFGS: 9847 12:48:08 -363.134477 1.5653 BFGS: 9848 12:48:08 -363.146486 1.5665 BFGS: 9849 12:48:09 -358.838514 0.9559 BFGS: 9850 12:48:09 -358.873166 0.9765 BFGS: 9851 12:48:09 -363.104237 1.5616 BFGS: 9852 12:48:09 -358.904477 0.9964 BFGS: 9853 12:48:09 -363.133457 1.5652 BFGS: 9854 12:48:09 -363.145483 1.5665 BFGS: 9855 12:48:09 -358.839432 0.9564 BFGS: 9856 12:48:09 -358.873973 0.9770 BFGS: 9857 12:48:09 -363.103271 1.5615 BFGS: 9858 12:48:09 -358.905190 0.9969 BFGS: 9859 12:48:09 -363.132558 1.5651 BFGS: 9860 12:48:09 -363.144596 1.5664 BFGS: 9861 12:48:09 -358.840240 0.9568 BFGS: 9862 12:48:09 -358.874685 0.9774 BFGS: 9863 12:48:09 -363.102418 1.5614 BFGS: 9864 12:48:09 -358.905819 0.9973 BFGS: 9865 12:48:09 -363.131762 1.5651 BFGS: 9866 12:48:09 -363.143812 1.5664 BFGS: 9867 12:48:09 -358.840953 0.9571 BFGS: 9868 12:48:09 -358.875314 0.9778 BFGS: 9869 12:48:09 -363.101664 1.5613 BFGS: 9870 12:48:09 -363.152277 1.5670 BFGS: 9871 12:48:09 -358.833567 0.9530 BFGS: 9872 12:48:09 -358.868662 0.9738 BFGS: 9873 12:48:09 -363.110049 1.5622 BFGS: 9874 12:48:09 -358.900383 0.9938 BFGS: 9875 12:48:09 -363.138705 1.5656 BFGS: 9876 12:48:09 -363.150592 1.5668 BFGS: 9877 12:48:09 -358.835020 0.9540 BFGS: 9878 12:48:09 -358.869974 0.9747 BFGS: 9879 12:48:09 -363.108358 1.5620 BFGS: 9880 12:48:09 -358.901578 0.9946 BFGS: 9881 12:48:09 -363.137177 1.5655 BFGS: 9882 12:48:09 -363.149105 1.5667 BFGS: 9883 12:48:09 -358.836360 0.9547 BFGS: 9884 12:48:09 -358.871161 0.9754 BFGS: 9885 12:48:09 -363.106921 1.5618 BFGS: 9886 12:48:09 -358.902631 0.9953 BFGS: 9887 12:48:09 -363.135849 1.5653 BFGS: 9888 12:48:09 -363.147802 1.5666 BFGS: 9889 12:48:09 -358.837552 0.9554 BFGS: 9890 12:48:09 -358.872211 0.9760 BFGS: 9891 12:48:09 -363.105666 1.5616 BFGS: 9892 12:48:09 -358.903557 0.9959 BFGS: 9893 12:48:09 -363.134683 1.5652 BFGS: 9894 12:48:09 -363.146654 1.5665 BFGS: 9895 12:48:09 -358.838602 0.9559 BFGS: 9896 12:48:09 -358.873136 0.9765 BFGS: 9897 12:48:09 -363.104560 1.5615 BFGS: 9898 12:48:09 -358.904373 0.9964 BFGS: 9899 12:48:09 -363.133654 1.5651 BFGS: 9900 12:48:09 -363.145640 1.5664 BFGS: 9901 12:48:09 -358.839527 0.9564 BFGS: 9902 12:48:09 -358.873950 0.9770 BFGS: 9903 12:48:09 -363.103585 1.5613 BFGS: 9904 12:48:09 -358.905094 0.9969 BFGS: 9905 12:48:09 -363.132745 1.5650 BFGS: 9906 12:48:09 -363.144745 1.5663 BFGS: 9907 12:48:09 -358.840343 0.9568 BFGS: 9908 12:48:09 -358.874670 0.9774 BFGS: 9909 12:48:09 -363.102722 1.5612 BFGS: 9910 12:48:09 -358.905731 0.9973 BFGS: 9911 12:48:09 -363.131940 1.5650 BFGS: 9912 12:48:09 -363.143951 1.5663 BFGS: 9913 12:48:09 -358.841064 0.9572 BFGS: 9914 12:48:09 -358.875306 0.9778 BFGS: 9915 12:48:10 -363.101958 1.5612 BFGS: 9916 12:48:10 -358.906295 0.9976 BFGS: 9917 12:48:10 -363.131226 1.5649 BFGS: 9918 12:48:10 -363.143248 1.5663 BFGS: 9919 12:48:10 -358.841702 0.9575 BFGS: 9920 12:48:10 -358.875871 0.9781 BFGS: 9921 12:48:10 -363.101282 1.5611 BFGS: 9922 12:48:10 -363.151755 1.5670 BFGS: 9923 12:48:10 -358.834294 0.9533 BFGS: 9924 12:48:10 -358.869191 0.9741 BFGS: 9925 12:48:10 -363.109710 1.5620 BFGS: 9926 12:48:10 -358.900771 0.9941 BFGS: 9927 12:48:10 -363.138288 1.5655 BFGS: 9928 12:48:10 -363.150145 1.5668 BFGS: 9929 12:48:10 -358.835675 0.9543 BFGS: 9930 12:48:10 -358.870441 0.9750 BFGS: 9931 12:48:10 -363.108092 1.5618 BFGS: 9932 12:48:10 -358.901913 0.9949 BFGS: 9933 12:48:10 -363.136825 1.5654 BFGS: 9934 12:48:10 -363.148723 1.5666 BFGS: 9935 12:48:10 -358.836953 0.9550 BFGS: 9936 12:48:10 -358.871576 0.9756 BFGS: 9937 12:48:10 -363.106715 1.5616 BFGS: 9938 12:48:10 -358.902922 0.9955 BFGS: 9939 12:48:10 -363.135552 1.5652 BFGS: 9940 12:48:10 -363.147473 1.5665 BFGS: 9941 12:48:10 -358.838094 0.9556 BFGS: 9942 12:48:10 -358.872582 0.9762 BFGS: 9943 12:48:10 -363.105512 1.5615 BFGS: 9944 12:48:10 -358.903810 0.9961 BFGS: 9945 12:48:10 -363.134432 1.5651 BFGS: 9946 12:48:10 -363.146371 1.5664 BFGS: 9947 12:48:10 -358.839101 0.9561 BFGS: 9948 12:48:10 -358.873470 0.9767 BFGS: 9949 12:48:10 -363.104450 1.5613 BFGS: 9950 12:48:10 -358.904595 0.9966 BFGS: 9951 12:48:10 -363.133443 1.5650 BFGS: 9952 12:48:10 -363.145396 1.5663 BFGS: 9953 12:48:10 -358.839989 0.9566 BFGS: 9954 12:48:10 -358.874253 0.9772 BFGS: 9955 12:48:10 -363.103512 1.5612 BFGS: 9956 12:48:10 -358.905289 0.9970 BFGS: 9957 12:48:10 -363.132567 1.5649 BFGS: 9958 12:48:10 -363.144533 1.5663 BFGS: 9959 12:48:10 -358.840774 0.9570 BFGS: 9960 12:48:10 -358.874946 0.9776 BFGS: 9961 12:48:10 -363.102680 1.5611 BFGS: 9962 12:48:10 -358.905903 0.9974 BFGS: 9963 12:48:10 -363.131791 1.5649 BFGS: 9964 12:48:10 -363.143768 1.5662 BFGS: 9965 12:48:10 -358.841469 0.9573 BFGS: 9966 12:48:10 -358.875561 0.9779 BFGS: 9967 12:48:10 -363.101943 1.5610 BFGS: 9968 12:48:10 -363.152203 1.5669 BFGS: 9969 12:48:10 -358.834121 0.9532 BFGS: 9970 12:48:10 -358.868928 0.9740 BFGS: 9971 12:48:10 -363.110301 1.5619 BFGS: 9972 12:48:10 -358.900459 0.9940 BFGS: 9973 12:48:10 -363.138740 1.5655 BFGS: 9974 12:48:10 -363.150556 1.5667 BFGS: 9975 12:48:10 -358.835536 0.9542 BFGS: 9976 12:48:10 -358.870209 0.9748 BFGS: 9977 12:48:10 -363.108647 1.5617 BFGS: 9978 12:48:10 -358.901630 0.9947 BFGS: 9979 12:48:10 -363.137242 1.5653 BFGS: 9980 12:48:10 -363.149100 1.5666 BFGS: 9981 12:48:11 -358.836845 0.9549 BFGS: 9982 12:48:11 -358.871373 0.9755 BFGS: 9983 12:48:11 -363.107237 1.5615 BFGS: 9984 12:48:11 -358.902666 0.9954 BFGS: 9985 12:48:11 -363.135938 1.5651 BFGS: 9986 12:48:11 -363.147818 1.5664 BFGS: 9987 12:48:11 -358.838014 0.9555 BFGS: 9988 12:48:11 -358.872406 0.9761 BFGS: 9989 12:48:11 -363.106003 1.5614 BFGS: 9990 12:48:11 -358.903579 0.9960 BFGS: 9991 12:48:11 -363.134788 1.5650 BFGS: 9992 12:48:11 -363.146686 1.5663 BFGS: 9993 12:48:11 -358.839047 0.9561 BFGS: 9994 12:48:11 -358.873317 0.9767 BFGS: 9995 12:48:11 -363.104912 1.5612 BFGS: 9996 12:48:11 -358.904386 0.9965 BFGS: 9997 12:48:11 -363.133771 1.5649 BFGS: 9998 12:48:11 -363.145685 1.5663 BFGS: 9999 12:48:11 -358.839959 0.9565 BFGS: 10000 12:48:11 -358.874123 0.9771 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.8369379905892959 eV/Angstrom Maximum stress component: 0.021039175774090025 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[9.40942627e-01 2.49426693e-01 2.50000000e-01] [7.50573307e-01 6.91515934e-01 2.50000000e-01] [3.08484066e-01 5.90573732e-02 2.50000000e-01] [5.90573732e-02 7.50573307e-01 7.50000000e-01] [2.49426693e-01 3.08484066e-01 7.50000000e-01] [6.91515934e-01 9.40942627e-01 7.50000000e-01] [2.92369725e-01 5.23835149e-02 5.51921582e-02] [9.47616485e-01 2.39986210e-01 5.51921582e-02] [7.60013790e-01 7.07630275e-01 5.51921582e-02] [7.07630275e-01 9.47616485e-01 5.55192158e-01] [5.23835149e-02 7.60013790e-01 5.55192158e-01] [2.39986210e-01 2.92369725e-01 5.55192158e-01] [7.07630275e-01 9.47616485e-01 9.44807842e-01] [5.23835149e-02 7.60013790e-01 9.44807842e-01] [2.39986210e-01 2.92369725e-01 9.44807842e-01] [2.92369725e-01 5.23835149e-02 4.44807842e-01] [9.47616485e-01 2.39986210e-01 4.44807842e-01] [7.60013790e-01 7.07630275e-01 4.44807842e-01] [2.84947191e-01 9.18926513e-01 8.49465068e-01] [8.10734873e-02 3.66020679e-01 8.49465068e-01] [6.33979321e-01 7.15052809e-01 8.49465068e-01] [7.15052809e-01 8.10734873e-02 3.49465068e-01] [9.18926513e-01 6.33979321e-01 3.49465068e-01] [3.66020679e-01 2.84947191e-01 3.49465068e-01] [7.15052809e-01 8.10734873e-02 1.50534932e-01] [9.18926513e-01 6.33979321e-01 1.50534932e-01] [3.66020679e-01 2.84947191e-01 1.50534932e-01] [2.84947191e-01 9.18926513e-01 6.50534932e-01] [8.10734873e-02 3.66020679e-01 6.50534932e-01] [6.33979321e-01 7.15052809e-01 6.50534932e-01] [2.05250806e-16 2.19987151e-16 8.24618588e-01] [2.05250806e-16 2.19987151e-16 3.24618588e-01] [2.05250806e-16 2.19987151e-16 1.75381412e-01] [2.05250806e-16 2.19987151e-16 6.75381412e-01] [3.33333333e-01 6.66666667e-01 5.77807937e-01] [6.66666667e-01 3.33333333e-01 7.78079374e-02] [6.66666667e-01 3.33333333e-01 4.22192063e-01] [3.33333333e-01 6.66666667e-01 9.22192063e-01] [5.78412468e-01 9.21250247e-01 2.50000000e-01] [7.87497525e-02 6.57162221e-01 2.50000000e-01] [3.42837779e-01 4.21587532e-01 2.50000000e-01] [4.21587532e-01 7.87497525e-02 7.50000000e-01] [9.21250247e-01 3.42837779e-01 7.50000000e-01] [6.57162221e-01 5.78412468e-01 7.50000000e-01] [4.27130069e-01 9.52495338e-02 9.53971674e-01] [9.04750466e-01 3.31880535e-01 9.53971674e-01] [6.68119465e-01 5.72869931e-01 9.53971674e-01] [5.72869931e-01 9.04750466e-01 4.53971674e-01] [9.52495338e-02 6.68119465e-01 4.53971674e-01] [3.31880535e-01 4.27130069e-01 4.53971674e-01] [5.72869931e-01 9.04750466e-01 4.60283257e-02] [9.52495338e-02 6.68119465e-01 4.60283257e-02] [3.31880535e-01 4.27130069e-01 4.60283257e-02] [4.27130069e-01 9.52495338e-02 5.46028326e-01] [9.04750466e-01 3.31880535e-01 5.46028326e-01] [6.68119465e-01 5.72869931e-01 5.46028326e-01] [9.09752074e-01 5.81012730e-01 8.49051585e-01] [4.18987270e-01 3.28739344e-01 8.49051585e-01] [6.71260656e-01 9.02479263e-02 8.49051585e-01] [9.02479263e-02 4.18987270e-01 3.49051585e-01] [5.81012730e-01 6.71260656e-01 3.49051585e-01] [3.28739344e-01 9.09752074e-01 3.49051585e-01] [9.02479263e-02 4.18987270e-01 1.50948415e-01] [5.81012730e-01 6.71260656e-01 1.50948415e-01] [3.28739344e-01 9.09752074e-01 1.50948415e-01] [9.09752074e-01 5.81012730e-01 6.50948415e-01] [4.18987270e-01 3.28739344e-01 6.50948415e-01] [6.71260656e-01 9.02479263e-02 6.50948415e-01]] cellpar = Cell([[7.086146380622572, -0.22861554566149325, 1.2553895977984503e-35], [-3.345086320068355, 6.251090553385051, 3.2128887151295156e-35], [8.242557050303308e-36, 2.025981614177298e-34, 22.527949232250347]]) forces = [[-8.00897272e-02 1.92219305e-02 -7.10856737e-29] [ 2.33981834e-02 -7.89707036e-02 4.73904487e-29] [ 5.66915437e-02 5.97487730e-02 3.55428373e-29] [ 8.00897272e-02 -1.92219305e-02 3.88201745e-38] [-2.33981834e-02 7.89707036e-02 -9.47808978e-29] [-5.66915437e-02 -5.97487730e-02 9.47808978e-29] [ 1.90472859e-01 7.34279715e-02 -3.38836943e-01] [-1.58826918e-01 1.28240349e-01 -3.38836943e-01] [-3.16459408e-02 -2.01668320e-01 -3.38836943e-01] [-1.90472859e-01 -7.34279715e-02 -3.38836943e-01] [ 1.58826918e-01 -1.28240349e-01 -3.38836943e-01] [ 3.16459408e-02 2.01668320e-01 -3.38836943e-01] [-1.90472859e-01 -7.34279715e-02 3.38836943e-01] [ 1.58826918e-01 -1.28240349e-01 3.38836943e-01] [ 3.16459408e-02 2.01668320e-01 3.38836943e-01] [ 1.90472859e-01 7.34279715e-02 3.38836943e-01] [-1.58826918e-01 1.28240349e-01 3.38836943e-01] [-3.16459408e-02 -2.01668320e-01 3.38836943e-01] [ 1.87224945e-03 -2.26051885e-01 3.91887390e-02] [ 1.94830550e-01 1.14647358e-01 3.91887390e-02] [-1.96702800e-01 1.11404527e-01 3.91887390e-02] [-1.87224945e-03 2.26051885e-01 3.91887390e-02] [-1.94830550e-01 -1.14647358e-01 3.91887390e-02] [ 1.96702800e-01 -1.11404527e-01 3.91887390e-02] [-1.87224945e-03 2.26051885e-01 -3.91887390e-02] [-1.94830550e-01 -1.14647358e-01 -3.91887390e-02] [ 1.96702800e-01 -1.11404527e-01 -3.91887390e-02] [ 1.87224945e-03 -2.26051885e-01 -3.91887390e-02] [ 1.94830550e-01 1.14647358e-01 -3.91887390e-02] [-1.96702800e-01 1.11404527e-01 -3.91887390e-02] [ 7.45331149e-30 -2.40468682e-31 -8.36937991e-01] [-3.06220023e-37 -7.52674362e-36 -8.36937991e-01] [ 7.86980304e-30 1.26690611e-29 8.36937991e-01] [ 3.06220023e-37 7.52674362e-36 8.36937991e-01] [-3.62253320e-30 3.34760843e-30 -9.18317982e-02] [ 3.72665587e-30 -1.20231403e-31 -9.18317982e-02] [ 3.35995446e-38 8.25860946e-37 9.18317982e-02] [-8.79602574e-31 1.64374781e-30 9.18317982e-02] [ 1.22797791e-01 2.15354632e-01 -1.77714168e-29] [-2.47901478e-01 -1.33130933e-03 -4.14666435e-29] [ 1.25103687e-01 -2.14023323e-01 -5.33142564e-29] [-1.22797791e-01 -2.15354632e-01 -1.57614845e-36] [ 2.47901478e-01 1.33130933e-03 4.96976512e-37] [-1.25103687e-01 2.14023323e-01 1.07917194e-36] [-9.80729019e-02 -2.99016056e-02 1.89613817e-02] [ 7.49320010e-02 -6.99828216e-02 1.89613817e-02] [ 2.31409009e-02 9.98844272e-02 1.89613817e-02] [ 9.80729019e-02 2.99016056e-02 1.89613817e-02] [-7.49320010e-02 6.99828216e-02 1.89613817e-02] [-2.31409009e-02 -9.98844272e-02 1.89613817e-02] [ 9.80729019e-02 2.99016056e-02 -1.89613817e-02] [-7.49320010e-02 6.99828216e-02 -1.89613817e-02] [-2.31409009e-02 -9.98844272e-02 -1.89613817e-02] [-9.80729019e-02 -2.99016056e-02 -1.89613817e-02] [ 7.49320010e-02 -6.99828216e-02 -1.89613817e-02] [ 2.31409009e-02 9.98844272e-02 -1.89613817e-02] [ 1.16267091e-01 -2.24492212e-02 2.01634565e-02] [-3.86919495e-02 1.11914865e-01 2.01634565e-02] [-7.75751413e-02 -8.94656437e-02 2.01634565e-02] [-1.16267091e-01 2.24492212e-02 2.01634565e-02] [ 3.86919495e-02 -1.11914865e-01 2.01634565e-02] [ 7.75751413e-02 8.94656437e-02 2.01634565e-02] [-1.16267091e-01 2.24492212e-02 -2.01634565e-02] [ 3.86919495e-02 -1.11914865e-01 -2.01634565e-02] [ 7.75751413e-02 8.94656437e-02 -2.01634565e-02] [ 1.16267091e-01 -2.24492212e-02 -2.01634565e-02] [-3.86919495e-02 1.11914865e-01 -2.01634565e-02] [-7.75751413e-02 -8.94656437e-02 -2.01634565e-02]] stress = [ 2.49549274e-03 2.49549274e-03 -2.10391758e-02 -1.47764681e-32 -1.36546121e-32 -1.50662916e-17] energy per atom = -5.277560629768707 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0