648 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.728700 0.000000 0.000000 }, { 0.000000 27.800000 0.000000 }, { 0.000000 0.000000 45.481000 }] Zn 11.761789 20.680698 36.967866 0.463935 Zn 8.818081 14.650600 41.648771 0.456177 Zn 9.121486 1.574592 42.120864 0.449716 Zn 1.966911 21.019302 14.227366 0.463936 Zn 4.910619 27.049400 18.908271 0.456177 Zn 4.607214 12.325408 19.380364 0.449715 Zn 4.897439 7.119302 31.253634 0.463936 Zn 1.953731 13.149400 26.572729 0.456177 Zn 2.257136 26.225408 26.100636 0.449715 Zn 8.831261 6.780698 8.513134 0.463936 Zn 11.774969 0.750600 3.832229 0.456177 Zn 11.471564 15.474592 3.360136 0.449716 Zn 1.966911 7.119302 8.513134 0.463937 Zn 4.910619 13.149400 3.832229 0.456177 Zn 4.607214 26.225408 3.360136 0.449716 Zn 11.761789 6.780698 31.253634 0.463935 Zn 8.818081 0.750600 26.572729 0.456177 Zn 9.121486 15.474592 26.100636 0.449715 Zn 8.831261 20.680698 14.227366 0.463935 Zn 11.774969 14.650600 18.908271 0.456178 Zn 11.471564 1.574592 19.380364 0.449715 Zn 4.897439 21.019302 36.967866 0.463936 Zn 1.953731 27.049400 41.648771 0.456177 Zn 2.257136 12.325408 42.120864 0.449716 H 0.892366 19.824180 37.590047 0.086772 H 2.053814 18.739980 39.309228 0.124300 H 11.202619 19.198680 39.400190 0.094382 H 12.285814 18.200660 41.196690 0.124026 H 11.032383 16.638300 0.609445 0.085923 H 12.195204 17.113680 44.157503 0.135347 H 0.490115 15.050920 2.233117 0.083102 H 1.764138 15.554100 0.377492 0.126064 H 6.764130 14.861880 43.866425 0.090538 H 4.579894 15.623600 44.175695 0.118673 H 6.747656 16.196280 40.159723 0.092154 H 4.625199 17.066420 40.428061 0.123268 H 8.093069 13.602540 38.922640 0.092569 H 7.895375 11.595380 37.740134 0.137599 H 8.539251 11.781640 42.333715 0.090579 H 8.202898 9.713320 41.296748 0.123928 H 9.030739 4.531400 42.565668 0.092614 H 8.638098 6.513540 41.419547 0.131764 H 8.001086 2.424160 39.418383 0.095451 H 7.576870 4.320120 38.213136 0.134479 H 6.463472 5.487720 33.223871 0.095703 H 7.274838 5.735140 35.443343 0.126778 H 5.726241 9.318560 33.005562 0.100283 H 6.647437 9.652160 35.134073 0.126921 H 12.836335 21.875820 14.849547 0.086772 H 11.674886 22.960020 16.568728 0.124300 H 2.526081 22.501320 16.659690 0.094382 H 1.442886 23.499340 18.456190 0.124025 H 2.696317 25.061700 23.349945 0.085923 H 1.533496 24.586320 21.417003 0.135347 H 13.238585 26.649080 24.973617 0.083102 H 11.964562 26.145900 23.117992 0.126064 H 6.964570 26.838120 21.125925 0.090538 H 9.148806 26.076400 21.435195 0.118673 H 6.981044 25.503720 17.419223 0.092154 H 9.103501 24.633580 17.687561 0.123268 H 5.635631 0.297460 16.182140 0.092569 H 5.833325 2.304620 14.999634 0.137599 H 5.189449 2.118360 19.593215 0.090579 H 5.525802 4.186680 18.556248 0.123928 H 4.697961 9.368600 19.825168 0.092614 H 5.090602 7.386460 18.679047 0.131764 H 5.727614 11.475840 16.677883 0.095451 H 6.151830 9.579880 15.472636 0.134479 H 7.265228 8.412280 10.483371 0.095703 H 6.453862 8.164860 12.702843 0.126778 H 8.002459 4.581440 10.265062 0.100283 H 7.081263 4.247840 12.393573 0.126921 H 7.756716 7.975820 30.631454 0.086772 H 8.918164 9.060020 28.912272 0.124300 H 4.338269 8.601320 28.821310 0.094382 H 5.421464 9.599340 27.024810 0.124025 H 4.168033 11.161700 22.131055 0.085923 H 5.330854 10.686320 24.063997 0.135347 H 7.354465 12.749080 20.507383 0.083102 H 8.628488 12.245900 22.363008 0.126064 H 13.628480 12.938120 24.355076 0.090538 H 11.444244 12.176400 24.045805 0.118673 H 13.612006 11.603720 28.061777 0.092154 H 11.489549 10.733580 27.793439 0.123268 H 1.228719 14.197460 29.298860 0.092569 H 1.031025 16.204620 30.481366 0.137599 H 1.674901 16.018360 25.887785 0.090579 H 1.338548 18.086680 26.924752 0.123928 H 2.166389 23.268600 25.655832 0.092614 H 1.773748 21.286460 26.801953 0.131764 H 1.136736 25.375840 28.803117 0.095451 H 0.712520 23.479880 30.008364 0.134479 H 13.327822 22.312280 34.997630 0.095703 H 0.410488 22.064860 32.778157 0.126778 H 12.590591 18.481440 35.215938 0.100283 H 13.511787 18.147840 33.087428 0.126921 H 5.971985 5.924180 7.890954 0.086772 H 4.810536 4.839980 6.171772 0.124300 H 9.390431 5.298680 6.080810 0.094382 H 8.307236 4.300660 4.284310 0.124025 H 9.560667 2.738300 44.871555 0.085923 H 8.397846 3.213680 1.323497 0.135347 H 6.374235 1.150920 43.247883 0.083102 H 5.100212 1.654100 45.103508 0.126064 H 0.100220 0.961880 1.614576 0.090538 H 2.284456 1.723600 1.305305 0.118673 H 0.116694 2.296280 5.321277 0.092154 H 2.239151 3.166420 5.052939 0.123268 H 12.499981 27.502540 6.558360 0.092569 H 12.697675 25.495380 7.740866 0.137599 H 12.053799 25.681640 3.147285 0.090579 H 12.390152 23.613320 4.184252 0.123928 H 11.562311 18.431400 2.915332 0.092614 H 11.954952 20.413540 4.061453 0.131764 H 12.591964 16.324160 6.062617 0.095451 H 13.016180 18.220120 7.267864 0.134479 H 0.400878 19.387720 12.257130 0.095703 H 13.318212 19.635140 10.037657 0.126778 H 1.138109 23.218560 12.475438 0.100283 H 0.216913 23.552160 10.346928 0.126921 H 12.836335 7.975820 7.890954 0.086772 H 11.674886 9.060020 6.171772 0.124300 H 2.526081 8.601320 6.080810 0.094382 H 1.442886 9.599340 4.284310 0.124025 H 2.696317 11.161700 44.871555 0.085923 H 1.533496 10.686320 1.323497 0.135347 H 13.238585 12.749080 43.247883 0.083102 H 11.964562 12.245900 45.103508 0.126064 H 6.964570 12.938120 1.614576 0.090538 H 9.148806 12.176400 1.305305 0.118673 H 6.981044 11.603720 5.321277 0.092154 H 9.103501 10.733580 5.052939 0.123268 H 5.635631 14.197460 6.558360 0.092569 H 5.833325 16.204620 7.740866 0.137599 H 5.189449 16.018360 3.147285 0.090579 H 5.525802 18.086680 4.184252 0.123928 H 4.697961 23.268600 2.915332 0.092614 H 5.090602 21.286460 4.061453 0.131764 H 5.727614 25.375840 6.062617 0.095451 H 6.151830 23.479880 7.267864 0.134479 H 7.265228 22.312280 12.257130 0.095703 H 6.453862 22.064860 10.037657 0.126778 H 8.002459 18.481440 12.475438 0.100283 H 7.081263 18.147840 10.346928 0.126921 H 0.892366 5.924180 30.631454 0.086772 H 2.053814 4.839980 28.912272 0.124300 H 11.202619 5.298680 28.821310 0.094382 H 12.285814 4.300660 27.024810 0.124025 H 11.032383 2.738300 22.131055 0.085923 H 12.195204 3.213680 24.063997 0.135347 H 0.490115 1.150920 20.507383 0.083102 H 1.764138 1.654100 22.363008 0.126064 H 6.764130 0.961880 24.355076 0.090538 H 4.579894 1.723600 24.045805 0.118673 H 6.747656 2.296280 28.061777 0.092154 H 4.625199 3.166420 27.793439 0.123268 H 8.093069 27.502540 29.298860 0.092569 H 7.895375 25.495380 30.481366 0.137599 H 8.539251 25.681640 25.887785 0.090579 H 8.202898 23.613320 26.924752 0.123928 H 9.030739 18.431400 25.655832 0.092614 H 8.638098 20.413540 26.801953 0.131764 H 8.001086 16.324160 28.803117 0.095451 H 7.576870 18.220120 30.008364 0.134479 H 6.463472 19.387720 34.997630 0.095702 H 7.274838 19.635140 32.778157 0.126778 H 5.726241 23.218560 35.215938 0.100283 H 6.647437 23.552160 33.087428 0.126921 H 5.971985 19.824180 14.849547 0.086772 H 4.810536 18.739980 16.568728 0.124300 H 9.390431 19.198680 16.659690 0.094382 H 8.307236 18.200660 18.456190 0.124025 H 9.560667 16.638300 23.349945 0.085923 H 8.397846 17.113680 21.417003 0.135347 H 6.374235 15.050920 24.973617 0.083102 H 5.100212 15.554100 23.117992 0.126064 H 0.100220 14.861880 21.125925 0.090538 H 2.284456 15.623600 21.435195 0.118673 H 0.116694 16.196280 17.419223 0.092154 H 2.239151 17.066420 17.687561 0.123268 H 12.499981 13.602540 16.182140 0.092569 H 12.697675 11.595380 14.999634 0.137599 H 12.053799 11.781640 19.593215 0.090579 H 12.390152 9.713320 18.556248 0.123927 H 11.562311 4.531400 19.825168 0.092614 H 11.954952 6.513540 18.679047 0.131764 H 12.591964 2.424160 16.677883 0.095451 H 13.016180 4.320120 15.472636 0.134479 H 0.400878 5.487720 10.483371 0.095703 H 13.318212 5.735140 12.702843 0.126778 H 1.138109 9.318560 10.265062 0.100283 H 0.216913 9.652160 12.393573 0.126921 H 7.756716 21.875820 37.590047 0.086772 H 8.918164 22.960020 39.309228 0.124300 H 4.338269 22.501320 39.400190 0.094382 H 5.421464 23.499340 41.196690 0.124026 H 4.168033 25.061700 0.609445 0.085923 H 5.330854 24.586320 44.157503 0.135347 H 7.354465 26.649080 2.233117 0.083102 H 8.628488 26.145900 0.377492 0.126064 H 13.628480 26.838120 43.866425 0.090538 H 11.444244 26.076400 44.175695 0.118673 H 13.612006 25.503720 40.159723 0.092154 H 11.489549 24.633580 40.428061 0.123268 H 1.228719 0.297460 38.922640 0.092569 H 1.031025 2.304620 37.740134 0.137599 H 1.674901 2.118360 42.333715 0.090579 H 1.338548 4.186680 41.296748 0.123928 H 2.166389 9.368600 42.565668 0.092614 H 1.773748 7.386460 41.419547 0.131764 H 1.136736 11.475840 39.418383 0.095451 H 0.712520 9.579880 38.213136 0.134479 H 13.327822 8.412280 33.223871 0.095703 H 0.410488 8.164860 35.443343 0.126778 H 12.590591 4.581440 33.005562 0.100283 H 13.511787 4.247840 35.134073 0.126921 C 0.406370 19.482240 38.335935 0.090823 C 1.113398 18.853960 39.363806 -0.138865 C 12.149900 19.134740 39.391094 0.094442 C 12.788284 18.531480 40.459898 -0.136178 C 0.422844 18.414720 40.450801 0.066179 C 1.131245 17.786440 41.587826 0.382044 C 11.950833 16.402000 0.559416 0.085314 C 12.641387 16.724480 44.903391 -0.142538 C 0.075508 15.492940 1.500873 0.086557 C 0.848434 15.801520 0.413877 -0.144363 C 0.266337 16.479840 44.857910 0.068002 C 1.031025 16.852360 43.661760 0.369705 C 6.316575 15.298340 43.152373 0.089612 C 5.017840 15.770940 43.343393 -0.142745 C 6.308338 16.090640 40.996573 0.087593 C 5.041179 16.604940 41.146661 -0.132583 C 4.373964 16.446480 42.342811 0.058709 C 2.961281 16.866260 42.506543 0.381715 C 8.171322 12.785220 39.400190 0.101679 C 8.014815 11.592600 38.681590 -0.148292 C 8.411574 11.745500 41.392258 0.101319 C 8.216627 10.502840 40.769168 -0.150295 C 8.043645 10.408320 39.400190 0.049517 C 7.878901 9.104500 38.745264 0.389118 C 8.736945 4.486920 41.665144 0.093682 C 8.511794 5.679540 40.987477 -0.153589 C 8.135628 3.269280 39.832260 0.093061 C 7.891257 4.389620 39.109112 -0.143577 C 8.101306 5.626720 39.677624 0.058195 C 7.903613 6.852700 38.899899 0.378828 C 6.471709 6.346740 33.628651 0.107032 C 6.970061 6.491300 34.956697 -0.147294 C 6.061221 8.576300 33.496757 0.091698 C 6.584285 8.773680 34.779321 -0.148666 C 7.003010 7.711720 35.511565 0.054720 C 7.428600 7.856280 36.939668 0.382323 C 13.322330 22.217760 15.595435 0.090823 C 12.615302 22.846040 16.623306 -0.138865 C 1.578801 22.565260 16.650594 0.094442 C 0.940416 23.168520 17.719398 -0.136179 C 13.305856 23.285280 17.710301 0.066179 C 12.597455 23.913560 18.847326 0.382044 C 1.777867 25.298000 23.299916 0.085314 C 1.087313 24.975520 22.162891 -0.142538 C 13.653192 26.207060 24.241373 0.086557 C 12.880266 25.898480 23.154377 -0.144363 C 13.462363 25.220160 22.117410 0.068002 C 12.697675 24.847640 20.921260 0.369705 C 7.412125 26.401660 20.411873 0.089611 C 8.710860 25.929060 20.602893 -0.142745 C 7.420362 25.609360 18.256073 0.087594 C 8.687521 25.095060 18.406161 -0.132583 C 9.354736 25.253520 19.602311 0.058709 C 10.767419 24.833740 19.766043 0.381715 C 5.557378 1.114780 16.659690 0.101679 C 5.713885 2.307400 15.941091 -0.148291 C 5.317126 2.154500 18.651758 0.101319 C 5.512073 3.397160 18.028668 -0.150295 C 5.685055 3.491680 16.659690 0.049517 C 5.849799 4.795500 16.004764 0.389118 C 4.991755 9.413080 18.924644 0.093681 C 5.216906 8.220460 18.246977 -0.153589 C 5.593072 10.630720 17.091760 0.093061 C 5.837443 9.510380 16.368612 -0.143577 C 5.627394 8.273280 16.937124 0.058195 C 5.825087 7.047300 16.159399 0.378828 C 7.256991 7.553260 10.888151 0.107032 C 6.758639 7.408700 12.216197 -0.147294 C 7.667479 5.323700 10.756257 0.091698 C 7.144415 5.126320 12.038821 -0.148666 C 6.725690 6.188280 12.771065 0.054720 C 6.300100 6.043720 14.199168 0.382323 C 7.270720 8.317760 29.885565 0.090823 C 7.977748 8.946040 28.857695 -0.138865 C 5.285550 8.665260 28.830406 0.094442 C 5.923934 9.268520 27.761602 -0.136179 C 7.287194 9.385280 27.770699 0.066179 C 7.995595 10.013560 26.633674 0.382044 C 5.086483 11.398000 22.181084 0.085314 C 5.777037 11.075520 23.318109 -0.142538 C 6.939858 12.307060 21.239627 0.086557 C 7.712784 11.998480 22.326623 -0.144363 C 7.130687 11.320160 23.363590 0.068002 C 7.895375 10.947640 24.559740 0.369705 C 13.180925 12.501660 25.069127 0.089611 C 11.882190 12.029060 24.878107 -0.142745 C 13.172688 11.709360 27.224927 0.087594 C 11.905529 11.195060 27.074839 -0.132583 C 11.238314 11.353520 25.878689 0.058709 C 9.825631 10.933740 25.714957 0.381715 C 1.306972 15.014780 28.821310 0.101679 C 1.150465 16.207400 29.539910 -0.148291 C 1.547224 16.054500 26.829242 0.101319 C 1.352277 17.297160 27.452332 -0.150295 C 1.179295 17.391680 28.821310 0.049517 C 1.014551 18.695500 29.476236 0.389118 C 1.872595 23.313080 26.556356 0.093681 C 1.647444 22.120460 27.234023 -0.153589 C 1.271278 24.530720 28.389240 0.093061 C 1.026907 23.410380 29.112388 -0.143577 C 1.236956 22.173280 28.543876 0.058195 C 1.039263 20.947300 29.321601 0.378828 C 13.336059 21.453260 34.592849 0.107032 C 0.105711 21.308700 33.264803 -0.147294 C 12.925571 19.223700 34.724744 0.091698 C 13.448635 19.026320 33.442179 -0.148666 C 0.138660 20.088280 32.709935 0.054720 C 0.564250 19.943720 31.281832 0.382323 C 6.457980 5.582240 7.145065 0.090823 C 5.750952 4.953960 6.117195 -0.138865 C 8.443150 5.234740 6.089906 0.094442 C 7.804766 4.631480 5.021102 -0.136179 C 6.441506 4.514720 5.030199 0.066179 C 5.733105 3.886440 3.893174 0.382044 C 8.642217 2.502000 44.921584 0.085314 C 7.951663 2.824480 0.577609 -0.142538 C 6.788842 1.592940 43.980127 0.086557 C 6.015916 1.901520 45.067123 -0.144363 C 6.598013 2.579840 0.623090 0.068002 C 5.833325 2.952360 1.819240 0.369705 C 0.547775 1.398340 2.328627 0.089612 C 1.846510 1.870940 2.137607 -0.142745 C 0.556012 2.190640 4.484427 0.087594 C 1.823171 2.704940 4.334339 -0.132583 C 2.490386 2.546480 3.138189 0.058709 C 3.903069 2.966260 2.974457 0.381715 C 12.421728 26.685220 6.080810 0.101679 C 12.578235 25.492600 6.799410 -0.148292 C 12.181476 25.645500 4.088742 0.101319 C 12.376423 24.402840 4.711832 -0.150295 C 12.549405 24.308320 6.080810 0.049517 C 12.714149 23.004500 6.735736 0.389118 C 11.856105 18.386920 3.815856 0.093682 C 12.081256 19.579540 4.493523 -0.153589 C 12.457422 17.169280 5.648740 0.093061 C 12.701793 18.289620 6.371888 -0.143577 C 12.491744 19.526720 5.803376 0.058195 C 12.689437 20.752700 6.581101 0.378828 C 0.392641 20.246740 11.852349 0.107032 C 13.622989 20.391300 10.524303 -0.147294 C 0.803129 22.476300 11.984243 0.091698 C 0.280065 22.673680 10.701679 -0.148666 C 13.590040 21.611720 9.969435 0.054720 C 13.164450 21.756280 8.541332 0.382323 C 13.322330 8.317760 7.145065 0.090823 C 12.615302 8.946040 6.117195 -0.138865 C 1.578801 8.665260 6.089906 0.094442 C 0.940416 9.268520 5.021102 -0.136178 C 13.305856 9.385280 5.030199 0.066179 C 12.597455 10.013560 3.893174 0.382044 C 1.777867 11.398000 44.921584 0.085314 C 1.087313 11.075520 0.577609 -0.142538 C 13.653192 12.307060 43.980127 0.086557 C 12.880266 11.998480 45.067123 -0.144363 C 13.462363 11.320160 0.623090 0.068002 C 12.697675 10.947640 1.819240 0.369705 C 7.412125 12.501660 2.328627 0.089612 C 8.710860 12.029060 2.137607 -0.142745 C 7.420362 11.709360 4.484427 0.087593 C 8.687521 11.195060 4.334339 -0.132583 C 9.354736 11.353520 3.138189 0.058709 C 10.767419 10.933740 2.974457 0.381715 C 5.557378 15.014780 6.080810 0.101679 C 5.713885 16.207400 6.799410 -0.148292 C 5.317126 16.054500 4.088742 0.101319 C 5.512073 17.297160 4.711832 -0.150295 C 5.685055 17.391680 6.080810 0.049517 C 5.849799 18.695500 6.735736 0.389118 C 4.991755 23.313080 3.815856 0.093682 C 5.216906 22.120460 4.493523 -0.153589 C 5.593072 24.530720 5.648740 0.093061 C 5.837443 23.410380 6.371888 -0.143577 C 5.627394 22.173280 5.803376 0.058195 C 5.825087 20.947300 6.581101 0.378828 C 7.256991 21.453260 11.852349 0.107032 C 6.758639 21.308700 10.524303 -0.147294 C 7.667479 19.223700 11.984243 0.091698 C 7.144415 19.026320 10.701679 -0.148666 C 6.725690 20.088280 9.969435 0.054720 C 6.300100 19.943720 8.541332 0.382323 C 0.406370 5.582240 29.885565 0.090823 C 1.113398 4.953960 28.857695 -0.138865 C 12.149900 5.234740 28.830406 0.094442 C 12.788284 4.631480 27.761602 -0.136179 C 0.422844 4.514720 27.770699 0.066179 C 1.131245 3.886440 26.633674 0.382044 C 11.950833 2.502000 22.181084 0.085314 C 12.641387 2.824480 23.318109 -0.142538 C 0.075508 1.592940 21.239627 0.086557 C 0.848434 1.901520 22.326623 -0.144363 C 0.266337 2.579840 23.363590 0.068002 C 1.031025 2.952360 24.559740 0.369705 C 6.316575 1.398340 25.069127 0.089611 C 5.017840 1.870940 24.878107 -0.142745 C 6.308338 2.190640 27.224927 0.087594 C 5.041179 2.704940 27.074839 -0.132583 C 4.373964 2.546480 25.878689 0.058709 C 2.961281 2.966260 25.714957 0.381715 C 8.171322 26.685220 28.821310 0.101679 C 8.014815 25.492600 29.539910 -0.148291 C 8.411574 25.645500 26.829242 0.101319 C 8.216627 24.402840 27.452332 -0.150295 C 8.043645 24.308320 28.821310 0.049517 C 7.878901 23.004500 29.476236 0.389118 C 8.736945 18.386920 26.556356 0.093681 C 8.511794 19.579540 27.234023 -0.153589 C 8.135628 17.169280 28.389240 0.093061 C 7.891257 18.289620 29.112388 -0.143577 C 8.101306 19.526720 28.543876 0.058195 C 7.903613 20.752700 29.321601 0.378828 C 6.471709 20.246740 34.592849 0.107032 C 6.970061 20.391300 33.264803 -0.147294 C 6.061221 22.476300 34.724744 0.091698 C 6.584285 22.673680 33.442179 -0.148666 C 7.003010 21.611720 32.709935 0.054720 C 7.428600 21.756280 31.281832 0.382323 C 6.457980 19.482240 15.595435 0.090823 C 5.750952 18.853960 16.623306 -0.138865 C 8.443150 19.134740 16.650594 0.094442 C 7.804766 18.531480 17.719398 -0.136179 C 6.441506 18.414720 17.710301 0.066179 C 5.733105 17.786440 18.847326 0.382044 C 8.642217 16.402000 23.299916 0.085314 C 7.951663 16.724480 22.162891 -0.142538 C 6.788842 15.492940 24.241373 0.086557 C 6.015916 15.801520 23.154377 -0.144363 C 6.598013 16.479840 22.117410 0.068002 C 5.833325 16.852360 20.921260 0.369705 C 0.547775 15.298340 20.411873 0.089611 C 1.846510 15.770940 20.602893 -0.142745 C 0.556012 16.090640 18.256073 0.087594 C 1.823171 16.604940 18.406161 -0.132583 C 2.490386 16.446480 19.602311 0.058709 C 3.903069 16.866260 19.766043 0.381715 C 12.421728 12.785220 16.659690 0.101679 C 12.578235 11.592600 15.941091 -0.148291 C 12.181476 11.745500 18.651758 0.101319 C 12.376423 10.502840 18.028668 -0.150295 C 12.549405 10.408320 16.659690 0.049517 C 12.714149 9.104500 16.004764 0.389118 C 11.856105 4.486920 18.924644 0.093681 C 12.081256 5.679540 18.246977 -0.153589 C 12.457422 3.269280 17.091760 0.093061 C 12.701793 4.389620 16.368612 -0.143577 C 12.491744 5.626720 16.937124 0.058195 C 12.689437 6.852700 16.159399 0.378828 C 0.392641 6.346740 10.888151 0.107032 C 13.622989 6.491300 12.216197 -0.147294 C 0.803129 8.576300 10.756257 0.091698 C 0.280065 8.773680 12.038821 -0.148666 C 13.590040 7.711720 12.771065 0.054720 C 13.164450 7.856280 14.199168 0.382323 C 7.270720 22.217760 38.335935 0.090823 C 7.977748 22.846040 39.363806 -0.138865 C 5.285550 22.565260 39.391094 0.094442 C 5.923934 23.168520 40.459898 -0.136179 C 7.287194 23.285280 40.450801 0.066179 C 7.995595 23.913560 41.587826 0.382044 C 5.086483 25.298000 0.559416 0.085314 C 5.777037 24.975520 44.903391 -0.142538 C 6.939858 26.207060 1.500873 0.086557 C 7.712784 25.898480 0.413877 -0.144363 C 7.130687 25.220160 44.857910 0.068002 C 7.895375 24.847640 43.661760 0.369705 C 13.180925 26.401660 43.152373 0.089612 C 11.882190 25.929060 43.343393 -0.142745 C 13.172688 25.609360 40.996573 0.087593 C 11.905529 25.095060 41.146661 -0.132583 C 11.238314 25.253520 42.342811 0.058709 C 9.825631 24.833740 42.506543 0.381715 C 1.306972 1.114780 39.400190 0.101679 C 1.150465 2.307400 38.681590 -0.148292 C 1.547224 2.154500 41.392258 0.101319 C 1.352277 3.397160 40.769168 -0.150295 C 1.179295 3.491680 39.400190 0.049517 C 1.014551 4.795500 38.745264 0.389118 C 1.872595 9.413080 41.665144 0.093682 C 1.647444 8.220460 40.987477 -0.153589 C 1.271278 10.630720 39.832260 0.093061 C 1.026907 9.510380 39.109112 -0.143577 C 1.236956 8.273280 39.677624 0.058195 C 1.039263 7.047300 38.899899 0.378828 C 13.336059 7.553260 33.628651 0.107032 C 0.105711 7.408700 34.956697 -0.147294 C 12.925571 5.323700 33.496757 0.091698 C 13.448635 5.126320 34.779321 -0.148666 C 0.138660 6.188280 35.511565 0.054720 C 0.564250 6.043720 36.939668 0.382323 I 9.555038 19.478070 36.547167 -0.474103 I 11.722250 23.115422 37.643714 -0.458849 I 9.966624 16.103428 39.926860 -0.465551 I 9.821787 14.100438 43.924185 -0.439278 I 11.603085 1.916532 42.548385 -0.464388 I 8.012756 27.489196 40.847851 -0.433346 I 4.173662 22.221930 13.806667 -0.474104 I 2.006450 18.584578 14.903214 -0.458849 I 3.762076 25.596572 17.186360 -0.465551 I 3.906913 27.599562 21.183685 -0.439278 I 2.125615 11.983468 19.807885 -0.464388 I 5.715944 14.210804 18.107351 -0.433346 I 2.690688 8.321930 31.674333 -0.474103 I 4.857900 4.684578 30.577786 -0.458849 I 3.102274 11.696572 28.294640 -0.465551 I 2.957437 13.699562 24.297315 -0.439278 I 4.738735 25.883468 25.673115 -0.464388 I 1.148406 0.310804 27.373649 -0.433345 I 11.038012 5.578070 8.933833 -0.474104 I 8.870800 9.215422 7.837286 -0.458849 I 10.626426 2.203428 5.554140 -0.465551 I 10.771263 0.200438 1.556815 -0.439278 I 8.989965 15.816532 2.932615 -0.464388 I 12.580294 13.589196 4.633149 -0.433346 I 4.173662 8.321930 8.933833 -0.474104 I 2.006450 4.684578 7.837286 -0.458850 I 3.762076 11.696572 5.554140 -0.465551 I 3.906913 13.699562 1.556815 -0.439278 I 2.125615 25.883468 2.932615 -0.464388 I 5.715944 0.310804 4.633149 -0.433346 I 9.555038 5.578070 31.674333 -0.474103 I 11.722250 9.215422 30.577786 -0.458849 I 9.966624 2.203428 28.294640 -0.465551 I 9.821787 0.200438 24.297315 -0.439278 I 11.603085 15.816532 25.673115 -0.464388 I 8.012756 13.589196 27.373649 -0.433346 I 11.038012 19.478070 13.806667 -0.474103 I 8.870800 23.115422 14.903214 -0.458849 I 10.626426 16.103428 17.186360 -0.465551 I 10.771263 14.100438 21.183685 -0.439278 I 8.989965 1.916532 19.807885 -0.464388 I 12.580294 27.489196 18.107351 -0.433346 I 2.690688 22.221930 36.547167 -0.474104 I 4.857900 18.584578 37.643714 -0.458849 I 3.102274 25.596572 39.926860 -0.465551 I 2.957437 27.599562 43.924185 -0.439278 I 4.738735 11.983468 42.548385 -0.464388 I 1.148406 14.210804 40.847851 -0.433346 N 12.807504 19.624020 38.349579 -0.164565 N 12.497236 15.776500 1.591835 -0.168103 N 6.943976 15.451240 41.978963 -0.170710 N 0.392641 17.469520 42.644350 -0.388998 N 2.340743 16.535440 43.609912 -0.388331 N 2.438217 17.508440 41.474124 -0.371878 N 8.419812 12.849160 40.696399 -0.149571 N 8.562590 3.299860 41.120737 -0.160465 N 6.025526 7.380900 32.963719 -0.157317 N 8.054628 8.025860 39.500249 -0.399091 N 7.594717 6.710920 37.606874 -0.393424 N 7.565887 9.076700 37.448146 -0.387954 N 0.921196 22.075980 15.609079 -0.164565 N 1.231464 25.923500 24.332335 -0.168103 N 6.784724 26.248760 19.238463 -0.170710 N 13.336059 24.230480 19.903850 -0.388998 N 11.387957 25.164560 20.869412 -0.388331 N 11.290483 24.191560 18.733624 -0.371878 N 5.308888 1.050840 17.955899 -0.149571 N 5.166110 10.600140 18.380237 -0.160465 N 7.703174 6.519100 10.223219 -0.157317 N 5.674072 5.874140 16.759749 -0.399092 N 6.133983 7.189080 14.866374 -0.393425 N 6.162813 4.823300 14.707646 -0.387954 N 5.943154 8.175980 29.871921 -0.164565 N 5.632886 12.023500 21.148665 -0.168103 N 0.079626 12.348760 26.242537 -0.170710 N 7.256991 10.330480 25.577150 -0.388998 N 9.205093 11.264560 24.611588 -0.388331 N 9.302567 10.291560 26.747376 -0.371878 N 1.555462 14.950840 27.525101 -0.149571 N 1.698240 24.500140 27.100763 -0.160465 N 12.889876 20.419100 35.257781 -0.157316 N 1.190278 19.774140 28.721252 -0.399091 N 0.730367 21.089080 30.614626 -0.393425 N 0.701537 18.723300 30.773354 -0.387954 N 7.785546 5.724020 7.131421 -0.164565 N 8.095814 1.876500 43.889165 -0.168103 N 13.649074 1.551240 3.502037 -0.170710 N 6.471709 3.569520 2.836650 -0.388998 N 4.523607 2.635440 1.871088 -0.388331 N 4.426133 3.608440 4.006876 -0.371878 N 12.173238 26.749160 4.784601 -0.149571 N 12.030460 17.199860 4.360263 -0.160465 N 0.838824 21.280900 12.517281 -0.157317 N 12.538422 21.925860 5.980752 -0.399091 N 12.998333 20.610920 7.874126 -0.393424 N 13.027163 22.976700 8.032854 -0.387954 N 0.921196 8.175980 7.131421 -0.164565 N 1.231464 12.023500 43.889165 -0.168103 N 6.784724 12.348760 3.502037 -0.170710 N 13.336059 10.330480 2.836650 -0.388998 N 11.387957 11.264560 1.871088 -0.388331 N 11.290483 10.291560 4.006876 -0.371878 N 5.308888 14.950840 4.784601 -0.149571 N 5.166110 24.500140 4.360263 -0.160465 N 7.703174 20.419100 12.517281 -0.157317 N 5.674072 19.774140 5.980752 -0.399091 N 6.133983 21.089080 7.874126 -0.393424 N 6.162813 18.723300 8.032854 -0.387954 N 12.807504 5.724020 29.871921 -0.164565 N 12.497236 1.876500 21.148665 -0.168103 N 6.943976 1.551240 26.242537 -0.170710 N 0.392641 3.569520 25.577150 -0.388998 N 2.340743 2.635440 24.611588 -0.388331 N 2.438217 3.608440 26.747376 -0.371878 N 8.419812 26.749160 27.525101 -0.149571 N 8.562590 17.199860 27.100763 -0.160465 N 6.025526 21.280900 35.257781 -0.157317 N 8.054628 21.925860 28.721252 -0.399091 N 7.594717 20.610920 30.614626 -0.393425 N 7.565887 22.976700 30.773354 -0.387954 N 7.785546 19.624020 15.609079 -0.164565 N 8.095814 15.776500 24.332335 -0.168103 N 13.649074 15.451240 19.238463 -0.170710 N 6.471709 17.469520 19.903850 -0.388998 N 4.523607 16.535440 20.869412 -0.388331 N 4.426133 17.508440 18.733624 -0.371878 N 12.173238 12.849160 17.955899 -0.149571 N 12.030460 3.299860 18.380237 -0.160465 N 0.838824 7.380900 10.223219 -0.157317 N 12.538422 8.025860 16.759749 -0.399091 N 12.998333 6.710920 14.866374 -0.393425 N 13.027163 9.076700 14.707646 -0.387954 N 5.943154 22.075980 38.349579 -0.164565 N 5.632886 25.923500 1.591835 -0.168103 N 0.079626 26.248760 41.978963 -0.170710 N 7.256991 24.230480 42.644350 -0.388998 N 9.205093 25.164560 43.609912 -0.388331 N 9.302567 24.191560 41.474124 -0.371878 N 1.555462 1.050840 40.696399 -0.149571 N 1.698240 10.600140 41.120737 -0.160465 N 12.889876 6.519100 32.963719 -0.157317 N 1.190278 5.874140 39.500249 -0.399091 N 0.730367 7.189080 37.606874 -0.393424 N 0.701537 4.823300 37.448146 -0.387954 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Zn 11.761789 20.680698 36.967866 0.463935 138.346116 0.32186901E+04 0.11791791E+06 21.800109 18.484304 0.296468 1.852584 0.998339 59.366726 176.914591 0.419998 0.398069 -1.139273 -0.005445 0.007466 0.011464 0.014725 0.029724 -0.029595 -0.007566 0.005573 0.014667 -0.038621 -0.007589 0.046210 26.368289 24.966820 -3.377236 -0.290852 20.463259 -1.600660 33.674788 0.000003 2 Zn 8.818081 14.650600 41.648771 0.456177 139.656858 0.32386331E+04 0.11889899E+06 22.025853 18.606911 0.311418 1.853253 0.998303 59.799960 178.722912 0.416171 0.400883 -1.136626 0.004591 -0.000929 0.014093 0.014851 0.008100 0.014402 -0.014778 -0.009434 0.066802 -0.028462 -0.002443 0.030904 26.421100 31.454944 -0.349291 0.309988 27.318267 3.112468 20.490089 0.000003 3 Zn 9.121486 1.574592 42.120864 0.449716 132.306535 0.33027492E+04 0.12184864E+06 21.235538 18.781405 0.319102 1.851622 0.998594 60.177261 180.292116 0.414523 0.400509 -1.136892 0.016943 -0.016409 0.011114 0.026074 -0.006436 0.020528 -0.020357 -0.018478 0.038969 -0.027072 -0.009690 0.036762 24.229698 22.439734 -2.099869 -2.969096 26.565765 -4.633338 23.683594 0.000003 4 Zn 1.966911 21.019302 14.227366 0.463936 138.346115 0.32186900E+04 0.11791790E+06 21.800106 18.484300 0.296469 1.852584 0.998339 59.366728 176.914576 0.419998 0.398069 -1.139273 0.005445 -0.007466 0.011464 0.014724 0.029724 0.029595 0.007566 0.005573 0.014666 -0.038621 -0.007590 0.046210 26.368286 24.966815 -3.377235 0.290854 20.463255 1.600660 33.674789 0.000003 5 Zn 4.910619 27.049400 18.908271 0.456177 139.656859 0.32386330E+04 0.11889899E+06 22.025853 18.606911 0.311418 1.853253 0.998303 59.799960 178.722911 0.416171 0.400883 -1.136626 -0.004591 0.000929 0.014093 0.014851 0.008100 -0.014402 0.014778 -0.009433 0.066803 -0.028461 -0.002443 0.030904 26.421101 31.454946 -0.349292 -0.309988 27.318267 -3.112468 20.490089 0.000003 6 Zn 4.607214 12.325408 19.380364 0.449715 132.306562 0.33027502E+04 0.12184869E+06 21.235543 18.781410 0.319101 1.851622 0.998594 60.177268 180.292159 0.414523 0.400509 -1.136892 -0.016943 0.016409 0.011114 0.026074 -0.006437 -0.020528 0.020357 -0.018478 0.038969 -0.027072 -0.009690 0.036763 24.229702 22.439740 -2.099870 2.969096 26.565770 4.633337 23.683597 0.000003 7 Zn 4.897439 7.119302 31.253634 0.463936 138.346123 0.32186897E+04 0.11791789E+06 21.800107 18.484300 0.296469 1.852584 0.998339 59.366725 176.914569 0.419998 0.398069 -1.139273 -0.005445 -0.007466 -0.011464 0.014724 -0.029724 0.029595 -0.007566 0.005573 0.014667 -0.038621 -0.007590 0.046210 26.368289 24.966819 3.377237 0.290851 20.463257 -1.600662 33.674791 0.000003 8 Zn 1.953731 13.149400 26.572729 0.456177 139.656857 0.32386331E+04 0.11889900E+06 22.025853 18.606911 0.311418 1.853253 0.998303 59.799960 178.722913 0.416171 0.400883 -1.136626 0.004591 0.000929 -0.014093 0.014851 -0.008100 -0.014402 -0.014778 -0.009433 0.066803 -0.028461 -0.002443 0.030904 26.421100 31.454946 0.349292 -0.309988 27.318266 3.112467 20.490089 0.000003 9 Zn 2.257136 26.225408 26.100636 0.449715 132.306561 0.33027502E+04 0.12184869E+06 21.235543 18.781410 0.319101 1.851622 0.998594 60.177267 180.292156 0.414523 0.400509 -1.136892 0.016943 0.016409 -0.011114 0.026074 0.006437 -0.020528 -0.020357 -0.018478 0.038969 -0.027072 -0.009690 0.036763 24.229703 22.439740 2.099870 2.969096 26.565770 -4.633338 23.683598 0.000003 10 Zn 8.831261 6.780698 8.513134 0.463936 138.346114 0.32186896E+04 0.11791788E+06 21.800106 18.484300 0.296469 1.852584 0.998339 59.366724 176.914563 0.419998 0.398069 -1.139273 0.005445 0.007466 -0.011464 0.014725 -0.029724 -0.029595 0.007566 0.005573 0.014667 -0.038621 -0.007589 0.046210 26.368287 24.966817 3.377236 -0.290851 20.463257 1.600662 33.674786 0.000003 11 Zn 11.774969 0.750600 3.832229 0.456177 139.656865 0.32386333E+04 0.11889901E+06 22.025854 18.606912 0.311418 1.853253 0.998303 59.799962 178.722922 0.416171 0.400883 -1.136626 -0.004591 -0.000929 -0.014093 0.014851 -0.008100 0.014402 0.014778 -0.009434 0.066802 -0.028462 -0.002443 0.030904 26.421102 31.454946 0.349291 0.309988 27.318268 -3.112469 20.490091 0.000003 12 Zn 11.471564 15.474592 3.360136 0.449716 132.306539 0.33027493E+04 0.12184865E+06 21.235539 18.781406 0.319101 1.851622 0.998594 60.177262 180.292121 0.414523 0.400509 -1.136892 -0.016943 -0.016409 -0.011114 0.026074 0.006436 0.020528 0.020357 -0.018478 0.038969 -0.027072 -0.009690 0.036762 24.229698 22.439735 2.099869 -2.969096 26.565765 4.633337 23.683594 0.000003 13 Zn 1.966911 7.119302 8.513134 0.463937 138.346083 0.32186888E+04 0.11791784E+06 21.800098 18.484294 0.296471 1.852584 0.998339 59.366722 176.914522 0.419998 0.398069 -1.139273 0.005444 -0.007466 -0.011464 0.014725 0.029724 -0.029595 -0.007566 0.005573 0.014666 -0.038621 -0.007589 0.046210 26.368276 24.966807 -3.377235 -0.290852 20.463248 -1.600662 33.674774 0.000003 14 Zn 4.910619 13.149400 3.832229 0.456177 139.656855 0.32386330E+04 0.11889899E+06 22.025853 18.606911 0.311418 1.853253 0.998303 59.799959 178.722910 0.416171 0.400883 -1.136626 -0.004591 0.000929 -0.014093 0.014851 0.008100 0.014402 -0.014778 -0.009434 0.066802 -0.028461 -0.002443 0.030904 26.421100 31.454944 -0.349291 0.309988 27.318268 3.112469 20.490090 0.000003 15 Zn 4.607214 26.225408 3.360136 0.449716 132.306549 0.33027496E+04 0.12184866E+06 21.235540 18.781407 0.319101 1.851622 0.998594 60.177265 180.292133 0.414523 0.400509 -1.136892 -0.016943 0.016409 -0.011114 0.026074 -0.006436 0.020528 -0.020357 -0.018478 0.038969 -0.027072 -0.009690 0.036762 24.229699 22.439736 -2.099870 -2.969096 26.565767 -4.633338 23.683595 0.000003 16 Zn 11.761789 6.780698 31.253634 0.463935 138.346145 0.32186905E+04 0.11791793E+06 21.800112 18.484304 0.296468 1.852584 0.998339 59.366729 176.914602 0.419998 0.398069 -1.139273 -0.005445 0.007466 -0.011464 0.014724 0.029724 0.029595 0.007566 0.005573 0.014667 -0.038621 -0.007590 0.046210 26.368294 24.966825 -3.377237 0.290851 20.463262 1.600663 33.674796 0.000003 17 Zn 8.818081 0.750600 26.572729 0.456177 139.656868 0.32386334E+04 0.11889901E+06 22.025854 18.606912 0.311418 1.853253 0.998303 59.799963 178.722925 0.416171 0.400883 -1.136626 0.004591 -0.000929 -0.014093 0.014851 0.008100 -0.014402 0.014778 -0.009433 0.066802 -0.028461 -0.002443 0.030904 26.421102 31.454947 -0.349292 -0.309988 27.318267 -3.112468 20.490090 0.000003 18 Zn 9.121486 15.474592 26.100636 0.449715 132.306546 0.33027497E+04 0.12184867E+06 21.235541 18.781408 0.319101 1.851622 0.998594 60.177264 180.292137 0.414523 0.400509 -1.136892 0.016943 -0.016409 -0.011114 0.026074 -0.006437 -0.020528 0.020357 -0.018478 0.038969 -0.027072 -0.009690 0.036762 24.229700 22.439737 -2.099869 2.969096 26.565767 4.633337 23.683595 0.000003 19 Zn 8.831261 20.680698 14.227366 0.463935 138.346145 0.32186906E+04 0.11791793E+06 21.800112 18.484305 0.296468 1.852584 0.998339 59.366731 176.914609 0.419998 0.398069 -1.139273 0.005445 0.007466 0.011464 0.014724 -0.029724 0.029595 -0.007566 0.005573 0.014667 -0.038621 -0.007590 0.046210 26.368295 24.966823 3.377236 0.290853 20.463262 -1.600661 33.674799 0.000003 20 Zn 11.774969 14.650600 18.908271 0.456178 139.656862 0.32386331E+04 0.11889899E+06 22.025852 18.606910 0.311418 1.853253 0.998303 59.799961 178.722911 0.416171 0.400883 -1.136626 -0.004591 -0.000929 0.014093 0.014851 -0.008100 -0.014402 -0.014778 -0.009433 0.066803 -0.028461 -0.002443 0.030904 26.421100 31.454945 0.349292 -0.309988 27.318267 3.112468 20.490089 0.000003 21 Zn 11.471564 1.574592 19.380364 0.449715 132.306546 0.33027497E+04 0.12184866E+06 21.235541 18.781408 0.319101 1.851622 0.998594 60.177264 180.292137 0.414523 0.400509 -1.136892 -0.016943 -0.016409 0.011114 0.026074 0.006437 -0.020528 -0.020357 -0.018478 0.038969 -0.027072 -0.009690 0.036762 24.229700 22.439737 2.099869 2.969096 26.565767 -4.633337 23.683595 0.000003 22 Zn 4.897439 21.019302 36.967866 0.463936 138.346103 0.32186896E+04 0.11791788E+06 21.800104 18.484299 0.296470 1.852584 0.998339 59.366725 176.914559 0.419998 0.398069 -1.139273 -0.005445 -0.007466 0.011464 0.014725 -0.029724 -0.029595 0.007566 0.005573 0.014667 -0.038621 -0.007589 0.046210 26.368283 24.966813 3.377235 -0.290851 20.463254 1.600662 33.674783 0.000003 23 Zn 1.953731 27.049400 41.648771 0.456177 139.656856 0.32386330E+04 0.11889899E+06 22.025853 18.606911 0.311418 1.853253 0.998303 59.799959 178.722908 0.416171 0.400883 -1.136626 0.004591 0.000929 0.014093 0.014851 -0.008100 0.014402 0.014778 -0.009434 0.066802 -0.028462 -0.002443 0.030904 26.421100 31.454944 0.349291 0.309988 27.318268 -3.112468 20.490089 0.000003 24 Zn 2.257136 12.325408 42.120864 0.449716 132.306535 0.33027492E+04 0.12184864E+06 21.235538 18.781406 0.319101 1.851622 0.998594 60.177261 180.292117 0.414523 0.400509 -1.136892 0.016943 0.016409 0.011114 0.026074 0.006436 0.020528 0.020356 -0.018478 0.038969 -0.027072 -0.009690 0.036762 24.229698 22.439734 2.099869 -2.969095 26.565765 4.633338 23.683593 0.000003 25 H 0.892366 19.824180 37.590047 0.086772 1.406089 0.10294638E+02 0.10897641E+03 2.155211 1.929894 -1.470707 2.163745 0.991284 4.197207 12.702671 0.426479 1.356711 -0.690093 0.026938 0.016120 -0.033261 0.045736 -0.003431 -0.002849 -0.007479 0.016453 0.010466 -0.014197 0.005886 0.008311 2.336876 2.117462 0.279162 -0.502248 1.892429 -0.640661 3.000738 -0.000002 26 H 2.053814 18.739980 39.309228 0.124300 1.258264 0.94031157E+01 0.97564725E+02 2.011488 1.854540 -1.606359 2.111601 0.991573 4.116440 12.439755 0.430381 1.371614 -0.686416 0.033935 -0.004690 -0.002604 0.034356 0.001546 -0.004419 0.000316 0.008422 -0.008353 -0.005066 -0.002596 0.007663 2.096350 2.831399 -0.140592 -0.005650 1.654671 -0.192496 1.802979 -0.000001 27 H 11.202619 19.198680 39.400190 0.094382 1.573416 0.11774875E+02 0.12789006E+03 2.278260 2.036145 -1.331538 2.239184 0.992764 3.999075 11.947549 0.427104 1.320360 -0.700299 -0.048214 -0.001522 0.005983 0.048608 -0.003118 -0.008839 -0.003753 0.018429 0.003276 -0.012718 -0.001791 0.014510 2.441722 3.578152 -0.213688 0.110836 1.844884 -0.143181 1.902129 -0.000002 28 H 12.285814 18.200660 41.196690 0.124026 1.414269 0.10738686E+02 0.11335104E+03 2.064976 1.903303 -1.498956 2.164881 0.993458 3.820676 11.050983 0.458708 1.265016 -0.711767 -0.024140 -0.013556 0.027580 0.039079 -0.003131 -0.014997 -0.000851 0.013931 -0.003312 -0.013361 -0.005608 0.018969 2.155738 2.108920 0.172916 -0.335416 1.846249 -0.502519 2.512046 -0.000001 29 H 11.032383 16.638300 0.609445 0.085923 1.837726 0.14429221E+02 0.16439661E+03 2.500303 2.236838 -1.478488 2.160638 0.991824 4.191395 12.700156 0.413427 1.300341 -0.705090 -0.042970 0.013595 -0.007217 0.045643 -0.010943 0.006443 -0.013629 0.000716 0.004770 -0.014997 -0.005930 0.020927 2.659944 3.843053 -0.343817 -0.322690 1.968609 0.092030 2.168169 -0.000001 30 H 12.195204 17.113680 44.157503 0.135347 1.327921 0.10049426E+02 0.10418105E+03 1.984939 1.848741 -1.265857 2.287742 0.995470 3.585877 10.230644 0.463251 1.275387 -0.711337 -0.024592 0.012858 -0.030600 0.041309 -0.015184 0.009268 -0.004958 0.013323 -0.008855 -0.015199 -0.007188 0.022387 2.036491 1.934694 -0.156765 0.248912 1.732451 -0.410442 2.442329 -0.000001 31 H 0.490115 15.050920 2.233117 0.083102 1.547490 0.12240485E+02 0.13469007E+03 2.256630 2.077342 -1.525897 2.133181 0.991299 4.291715 13.046717 0.421037 1.322052 -0.697748 0.025058 -0.019593 0.030667 0.044184 -0.004372 0.002603 -0.000898 0.012782 0.002850 -0.008219 -0.000080 0.008299 2.322898 2.070795 -0.264739 0.373631 2.098809 -0.538607 2.799090 -0.000002 32 H 1.764138 15.554100 0.377492 0.126064 1.263128 0.95603177E+01 0.99329996E+02 1.995530 1.854485 -1.640607 2.098343 0.991462 4.067645 12.188888 0.437011 1.348981 -0.691205 0.032504 -0.013367 -0.003005 0.035273 -0.007761 0.001994 0.001058 0.004485 -0.017657 -0.007618 -0.003458 0.011076 2.067684 2.747001 -0.269595 -0.123678 1.670336 -0.062250 1.785714 -0.000001 33 H 6.764130 14.861880 43.866425 0.090538 1.412792 0.10465044E+02 0.11105628E+03 2.153735 1.941954 -1.440335 2.183103 0.991683 4.118467 12.414175 0.427106 1.351351 -0.691894 0.014082 -0.020143 0.039645 0.046645 -0.004181 -0.004962 -0.006958 0.003676 0.043581 -0.014355 -0.002701 0.017057 2.281589 2.382215 -0.451168 0.598814 1.972169 -0.465575 2.490384 -0.000001 34 H 4.579894 15.623600 44.175695 0.118673 1.373959 0.10556518E+02 0.11209290E+03 2.095045 1.938242 -1.563278 2.132276 0.991612 4.070869 12.210818 0.432237 1.334525 -0.695167 -0.014760 -0.008454 0.031275 0.035602 0.000574 -0.000670 -0.004319 -0.004600 0.024855 -0.006515 -0.003404 0.009919 2.167997 2.250427 -0.026379 -0.472252 1.675925 -0.167642 2.577639 -0.000001 35 H 6.747656 16.196280 40.159723 0.092154 1.442267 0.10826118E+02 0.11565698E+03 2.175016 1.969722 -1.420212 2.194535 0.992275 4.069439 12.234839 0.426618 1.343904 -0.694105 0.013897 0.008801 -0.043554 0.046557 -0.007492 0.002179 -0.004464 0.001789 0.039175 -0.014213 -0.000509 0.014722 2.289076 2.347186 -0.019203 -0.732738 1.811127 -0.158048 2.708915 -0.000002 36 H 4.625199 17.066420 40.428061 0.123268 1.197119 0.88525087E+01 0.90464359E+02 1.947505 1.800735 -1.530616 2.147053 0.992556 4.035342 12.096903 0.436345 1.373614 -0.686258 -0.014265 0.015429 -0.030319 0.036889 -0.000755 0.002000 -0.003318 0.000267 0.045036 -0.008377 -0.007300 0.015677 2.023549 2.025775 -0.334908 0.260038 1.892744 -0.486652 2.152128 -0.000001 37 H 8.093069 13.602540 38.922640 0.092569 1.578937 0.11968239E+02 0.12933775E+03 2.224247 2.012458 -1.111516 2.339102 0.996400 3.762545 10.884104 0.446639 1.268979 -0.713752 -0.010574 0.038812 -0.029630 0.049961 -0.009349 0.008599 -0.004041 -0.016534 0.054303 -0.022519 0.000704 0.021815 2.332931 1.702606 -0.068523 0.020695 3.253630 -0.480560 2.042556 -0.000002 38 H 7.895375 11.595380 37.740134 0.137599 1.178240 0.85831661E+01 0.84191824E+02 1.725064 1.626638 -1.116202 2.358884 0.997692 3.214880 8.470634 0.540154 1.156021 -0.740707 -0.003197 0.005795 -0.039672 0.040220 -0.003709 0.001630 -0.014141 -0.011458 0.042709 -0.014352 -0.008532 0.022883 1.749762 1.360619 0.035498 0.112322 1.599775 0.120105 2.288891 -0.000001 39 H 8.539251 11.781640 42.333715 0.090579 1.610245 0.12205642E+02 0.13301187E+03 2.253344 2.028267 -1.426769 2.186101 0.992727 4.024548 11.823667 0.444688 1.263924 -0.711997 -0.000442 -0.006520 0.045610 0.046076 -0.001710 -0.003031 -0.014674 -0.027639 0.016849 -0.017694 -0.005550 0.023244 2.371742 1.816264 0.059195 0.324433 1.939541 0.352970 3.359422 -0.000002 40 H 8.202898 9.713320 41.296748 0.123928 1.277480 0.97439937E+01 0.99519774E+02 1.881179 1.779721 -1.133186 2.337639 0.997425 3.481746 9.630807 0.491966 1.218985 -0.724620 -0.001448 -0.028181 0.028236 0.039919 0.001004 0.004941 -0.013476 -0.006961 0.054885 -0.015399 -0.009398 0.024797 1.898555 1.473606 0.028954 0.019371 2.398584 -0.236307 1.823474 -0.000001 41 H 9.030739 4.531400 42.565668 0.092614 1.494268 0.11289090E+02 0.11986914E+03 2.118637 1.934865 -1.131228 2.337522 0.995225 3.667515 10.413601 0.463857 1.243580 -0.719525 0.013272 0.008525 0.046258 0.048873 0.003820 0.007382 0.009473 -0.032961 0.036151 -0.024123 0.001917 0.022206 2.202092 1.705787 -0.033100 0.374437 1.811178 -0.297743 3.089310 -0.000002 42 H 8.638098 6.513540 41.419547 0.131764 1.151406 0.83999474E+01 0.81868553E+02 1.683065 1.595413 -1.101576 2.357315 0.997870 3.252187 8.513367 0.553050 1.136321 -0.744649 0.006136 0.031943 0.023108 0.039900 0.004087 0.007090 0.014399 -0.009275 0.037167 -0.012826 -0.010545 0.023370 1.694335 1.338419 0.061210 0.077866 2.177851 0.186312 1.566734 -0.000001 43 H 8.001086 2.424160 39.418383 0.095451 1.695654 0.13226614E+02 0.14695256E+03 2.347042 2.126066 -1.310491 2.242509 0.994194 3.961400 11.722683 0.430171 1.281552 -0.710065 -0.007399 -0.034997 -0.030558 0.047046 -0.000202 0.011743 0.006571 -0.004510 0.059060 -0.016594 -0.008146 0.024740 2.423429 1.757243 0.145731 0.091559 3.460100 0.384933 2.052945 -0.000002 44 H 7.576870 4.320120 38.213136 0.134479 1.130240 0.81253150E+01 0.78484330E+02 1.660219 1.566538 -1.082951 2.368953 0.998112 3.202164 8.326787 0.559874 1.132591 -0.745757 -0.013599 -0.010651 -0.035559 0.039532 0.003876 0.008616 0.015839 -0.009592 0.024508 -0.013893 -0.009436 0.023330 1.686592 1.394044 -0.020872 0.283295 1.508042 -0.114740 2.157689 -0.000001 45 H 6.463472 5.487720 33.223871 0.095703 1.702950 0.13209813E+02 0.14760944E+03 2.407558 2.164823 -1.417519 2.199534 0.992344 4.052948 12.268030 0.412011 1.330391 -0.699214 0.007872 -0.047162 -0.016503 0.050582 -0.011461 0.001921 -0.007527 -0.030007 0.003553 -0.019491 -0.001785 0.021276 2.526153 1.876392 0.049182 0.106531 3.131827 0.777596 2.570240 -0.000002 46 H 7.274838 5.735140 35.443343 0.126778 1.258298 0.93601918E+01 0.94594365E+02 1.856884 1.739383 -1.094598 2.356995 0.998043 3.442206 9.454948 0.500022 1.212095 -0.726030 0.013853 -0.034385 0.013309 0.039387 -0.003583 0.004146 -0.000522 -0.033291 -0.043344 -0.016826 -0.007449 0.024275 1.901366 1.565351 -0.237277 0.252681 2.025903 -0.365785 2.112843 -0.000001 47 H 5.726241 9.318560 33.005562 0.100283 1.651568 0.12575292E+02 0.13717207E+03 2.284128 2.060745 -1.063184 2.371843 0.996559 3.661775 10.537055 0.443401 1.266373 -0.716291 -0.013690 0.043893 -0.023639 0.051699 -0.001132 0.005760 -0.000874 -0.047291 0.006140 -0.025876 0.003175 0.022700 2.413121 1.968321 -0.426986 0.424392 2.598981 -0.709280 2.672062 -0.000002 48 H 6.647437 9.652160 35.134073 0.126921 1.218810 0.89809269E+01 0.89069037E+02 1.758092 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2.526081 22.501320 16.659690 0.094382 1.573415 0.11774864E+02 0.12788993E+03 2.278260 2.036144 -1.331539 2.239184 0.992764 3.999075 11.947551 0.427103 1.320361 -0.700299 0.048214 0.001522 0.005983 0.048608 -0.003118 0.008839 0.003753 0.018429 0.003276 -0.012718 -0.001791 0.014510 2.441721 3.578151 -0.213688 -0.110836 1.844884 0.143181 1.902129 -0.000001 52 H 1.442886 23.499340 18.456190 0.124025 1.414270 0.10738689E+02 0.11335107E+03 2.064976 1.903303 -1.498957 2.164880 0.993458 3.820677 11.050983 0.458708 1.265015 -0.711767 0.024140 0.013556 0.027580 0.039079 -0.003131 0.014997 0.000851 0.013931 -0.003312 -0.013361 -0.005608 0.018968 2.155738 2.108920 0.172916 0.335415 1.846249 0.502518 2.512046 -0.000001 53 H 2.696317 25.061700 23.349945 0.085923 1.837726 0.14429218E+02 0.16439658E+03 2.500304 2.236838 -1.478488 2.160638 0.991824 4.191394 12.700155 0.413427 1.300342 -0.705090 0.042970 -0.013595 -0.007217 0.045643 -0.010943 -0.006443 0.013629 0.000716 0.004770 -0.014997 -0.005930 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0.014510 2.441723 3.578154 0.213688 -0.110836 1.844885 -0.143181 1.902130 -0.000001 76 H 5.421464 9.599340 27.024810 0.124025 1.414270 0.10738691E+02 0.11335109E+03 2.064976 1.903303 -1.498957 2.164880 0.993458 3.820677 11.050983 0.458708 1.265015 -0.711767 -0.024140 0.013556 -0.027580 0.039079 0.003131 0.014997 -0.000851 0.013931 -0.003312 -0.013361 -0.005608 0.018969 2.155738 2.108920 -0.172916 0.335415 1.846249 -0.502519 2.512046 -0.000001 77 H 4.168033 11.161700 22.131055 0.085923 1.837726 0.14429218E+02 0.16439658E+03 2.500304 2.236838 -1.478488 2.160638 0.991824 4.191394 12.700156 0.413427 1.300342 -0.705090 -0.042970 -0.013595 0.007217 0.045643 0.010943 -0.006443 -0.013629 0.000716 0.004770 -0.014997 -0.005930 0.020927 2.659945 3.843054 0.343817 0.322690 1.968610 0.092030 2.168170 -0.000001 78 H 5.330854 10.686320 24.063997 0.135347 1.327920 0.10049420E+02 0.10418097E+03 1.984938 1.848740 -1.265857 2.287743 0.995470 3.585876 10.230640 0.463251 1.275387 -0.711337 -0.024592 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2.284456 1.723600 1.305305 0.118673 1.373959 0.10556523E+02 0.11209297E+03 2.095045 1.938243 -1.563278 2.132275 0.991612 4.070870 12.210823 0.432237 1.334525 -0.695167 0.014760 -0.008454 -0.031275 0.035602 -0.000574 -0.000670 0.004319 -0.004600 0.024855 -0.006515 -0.003404 0.009919 2.167998 2.250428 0.026379 -0.472252 1.675926 0.167642 2.577640 -0.000001 107 H 0.116694 2.296280 5.321277 0.092154 1.442267 0.10826118E+02 0.11565698E+03 2.175016 1.969722 -1.420212 2.194535 0.992275 4.069439 12.234839 0.426618 1.343904 -0.694105 -0.013897 0.008801 0.043554 0.046557 0.007492 0.002179 0.004464 0.001789 0.039175 -0.014213 -0.000509 0.014722 2.289076 2.347186 0.019203 -0.732738 1.811127 0.158048 2.708915 -0.000002 108 H 2.239151 3.166420 5.052939 0.123268 1.197118 0.88525079E+01 0.90464351E+02 1.947505 1.800736 -1.530617 2.147053 0.992556 4.035342 12.096904 0.436345 1.373614 -0.686258 0.014265 0.015429 0.030319 0.036889 0.000755 0.002000 0.003318 0.000267 0.045036 -0.008377 -0.007300 0.015677 2.023549 2.025775 0.334908 0.260038 1.892744 0.486652 2.152129 -0.000001 109 H 12.499981 27.502540 6.558360 0.092569 1.578938 0.11968242E+02 0.12933779E+03 2.224248 2.012458 -1.111516 2.339102 0.996400 3.762545 10.884107 0.446639 1.268980 -0.713752 0.010574 0.038812 0.029630 0.049961 0.009349 0.008599 0.004041 -0.016534 0.054303 -0.022519 0.000704 0.021815 2.332932 1.702607 0.068523 0.020695 3.253631 0.480560 2.042557 -0.000002 110 H 12.697675 25.495380 7.740866 0.137599 1.178241 0.85831748E+01 0.84191937E+02 1.725065 1.626640 -1.116203 2.358884 0.997692 3.214881 8.470640 0.540154 1.156022 -0.740707 0.003197 0.005795 0.039672 0.040221 0.003709 0.001630 0.014141 -0.011458 0.042709 -0.014352 -0.008532 0.022883 1.749763 1.360620 -0.035498 0.112322 1.599777 -0.120105 2.288893 -0.000001 111 H 12.053799 25.681640 3.147285 0.090579 1.610245 0.12205647E+02 0.13301193E+03 2.253344 2.028267 -1.426769 2.186101 0.992727 4.024549 11.823669 0.444688 1.263923 -0.711998 0.000442 -0.006520 -0.045610 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19.387720 12.257130 0.095703 1.702951 0.13209821E+02 0.14760955E+03 2.407558 2.164823 -1.417519 2.199534 0.992344 4.052948 12.268030 0.412011 1.330391 -0.699214 -0.007872 -0.047162 0.016503 0.050582 0.011461 0.001921 0.007527 -0.030007 0.003553 -0.019491 -0.001785 0.021276 2.526154 1.876393 -0.049182 0.106531 3.131828 -0.777597 2.570242 -0.000002 118 H 13.318212 19.635140 10.037657 0.126778 1.258298 0.93601882E+01 0.94594326E+02 1.856884 1.739383 -1.094597 2.356995 0.998043 3.442205 9.454947 0.500021 1.212096 -0.726030 -0.013853 -0.034385 -0.013309 0.039387 0.003583 0.004146 0.000522 -0.033291 -0.043344 -0.016826 -0.007449 0.024275 1.901366 1.565352 0.237278 0.252681 2.025903 0.365785 2.112843 -0.000001 119 H 1.138109 23.218560 12.475438 0.100283 1.651568 0.12575289E+02 0.13717203E+03 2.284128 2.060745 -1.063184 2.371842 0.996559 3.661774 10.537053 0.443401 1.266373 -0.716291 0.013690 0.043893 0.023639 0.051699 0.001132 0.005760 0.000874 -0.047291 0.006140 -0.025876 0.003175 0.022700 2.413122 1.968322 0.426986 0.424392 2.598981 0.709280 2.672062 -0.000002 120 H 0.216913 23.552160 10.346928 0.126921 1.218809 0.89809242E+01 0.89069045E+02 1.758096 1.657930 -1.126142 2.343847 0.997475 3.305583 8.748828 0.538094 1.147737 -0.742270 -0.002424 0.038197 -0.008249 0.039153 0.004426 0.002138 0.004645 -0.034661 -0.030542 -0.013642 -0.010039 0.023681 1.780310 1.400297 -0.053787 0.119730 2.119432 -0.335604 1.821201 -0.000001 121 H 12.836335 7.975820 7.890954 0.086772 1.406089 0.10294640E+02 0.10897644E+03 2.155212 1.929894 -1.470707 2.163745 0.991284 4.197207 12.702670 0.426479 1.356710 -0.690093 -0.026938 -0.016120 0.033261 0.045736 -0.003431 -0.002849 -0.007479 0.016453 0.010466 -0.014197 0.005886 0.008311 2.336876 2.117461 0.279161 -0.502248 1.892429 -0.640662 3.000740 -0.000002 122 H 11.674886 9.060020 6.171772 0.124300 1.258264 0.94031160E+01 0.97564727E+02 2.011488 1.854540 -1.606359 2.111601 0.991573 4.116440 12.439754 0.430381 1.371614 -0.686416 -0.033935 0.004690 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-1.478488 2.160638 0.991824 4.191395 12.700157 0.413427 1.300341 -0.705090 0.042970 -0.013595 0.007217 0.045643 -0.010943 0.006443 -0.013629 0.000716 0.004770 -0.014997 -0.005930 0.020927 2.659944 3.843053 -0.343817 -0.322690 1.968610 0.092030 2.168169 -0.000001 126 H 1.533496 10.686320 1.323497 0.135347 1.327920 0.10049425E+02 0.10418102E+03 1.984938 1.848740 -1.265857 2.287743 0.995470 3.585877 10.230642 0.463251 1.275387 -0.711337 0.024592 -0.012858 0.030600 0.041309 -0.015184 0.009268 -0.004958 0.013323 -0.008855 -0.015199 -0.007188 0.022387 2.036491 1.934693 -0.156765 0.248912 1.732450 -0.410442 2.442328 -0.000001 127 H 13.238585 12.749080 43.247883 0.083102 1.547490 0.12240485E+02 0.13469007E+03 2.256630 2.077342 -1.525897 2.133181 0.991299 4.291715 13.046717 0.421037 1.322052 -0.697748 -0.025058 0.019593 -0.030667 0.044184 -0.004372 0.002603 -0.000898 0.012782 0.002850 -0.008219 -0.000080 0.008299 2.322898 2.070795 -0.264739 0.373631 2.098809 -0.538607 2.799090 -0.000002 128 H 11.964562 12.245900 45.103508 0.126064 1.263128 0.95603184E+01 0.99330007E+02 1.995530 1.854486 -1.640608 2.098343 0.991462 4.067645 12.188889 0.437011 1.348981 -0.691205 -0.032504 0.013367 0.003005 0.035273 -0.007761 0.001994 0.001058 0.004485 -0.017657 -0.007618 -0.003458 0.011076 2.067684 2.747001 -0.269595 -0.123678 1.670336 -0.062250 1.785714 -0.000001 129 H 6.964570 12.938120 1.614576 0.090538 1.412791 0.10465037E+02 0.11105619E+03 2.153734 1.941953 -1.440335 2.183103 0.991683 4.118467 12.414174 0.427106 1.351351 -0.691894 -0.014082 0.020143 -0.039645 0.046645 -0.004181 -0.004962 -0.006958 0.003676 0.043581 -0.014355 -0.002702 0.017057 2.281589 2.382215 -0.451168 0.598814 1.972169 -0.465575 2.490382 -0.000001 130 H 9.148806 12.176400 1.305305 0.118673 1.373959 0.10556518E+02 0.11209290E+03 2.095045 1.938242 -1.563278 2.132276 0.991612 4.070869 12.210817 0.432237 1.334525 -0.695167 0.014760 0.008454 -0.031275 0.035602 0.000574 -0.000670 -0.004319 -0.004600 0.024855 -0.006515 -0.003404 0.009919 2.167997 2.250427 -0.026379 -0.472252 1.675925 -0.167642 2.577639 -0.000001 131 H 6.981044 11.603720 5.321277 0.092154 1.442267 0.10826117E+02 0.11565698E+03 2.175016 1.969722 -1.420212 2.194535 0.992275 4.069439 12.234840 0.426617 1.343904 -0.694105 -0.013897 -0.008801 0.043554 0.046557 -0.007492 0.002179 -0.004464 0.001789 0.039175 -0.014213 -0.000509 0.014722 2.289076 2.347186 -0.019203 -0.732738 1.811128 -0.158048 2.708915 -0.000002 132 H 9.103501 10.733580 5.052939 0.123268 1.197119 0.88525088E+01 0.90464359E+02 1.947505 1.800735 -1.530616 2.147053 0.992556 4.035342 12.096903 0.436345 1.373614 -0.686258 0.014265 -0.015429 0.030319 0.036889 -0.000755 0.002000 -0.003318 0.000267 0.045036 -0.008377 -0.007300 0.015677 2.023549 2.025775 -0.334908 0.260038 1.892744 -0.486652 2.152128 -0.000001 133 H 5.635631 14.197460 6.558360 0.092569 1.578938 0.11968242E+02 0.12933779E+03 2.224247 2.012458 -1.111516 2.339102 0.996400 3.762545 10.884106 0.446639 1.268980 -0.713752 0.010574 -0.038812 0.029630 0.049961 -0.009349 0.008599 -0.004041 -0.016534 0.054303 -0.022519 0.000704 0.021815 2.332931 1.702607 -0.068523 0.020695 3.253631 -0.480560 2.042557 -0.000002 134 H 5.833325 16.204620 7.740866 0.137599 1.178241 0.85831728E+01 0.84191910E+02 1.725065 1.626639 -1.116203 2.358884 0.997692 3.214881 8.470639 0.540154 1.156022 -0.740707 0.003197 -0.005795 0.039672 0.040221 -0.003709 0.001630 -0.014141 -0.011458 0.042709 -0.014352 -0.008532 0.022883 1.749763 1.360619 0.035498 0.112322 1.599776 0.120105 2.288893 -0.000001 135 H 5.189449 16.018360 3.147285 0.090579 1.610245 0.12205648E+02 0.13301196E+03 2.253345 2.028268 -1.426769 2.186101 0.992727 4.024549 11.823671 0.444688 1.263924 -0.711997 0.000442 0.006520 -0.045610 0.046076 -0.001710 -0.003031 -0.014674 -0.027639 0.016849 -0.017694 -0.005550 0.023244 2.371743 1.816265 0.059195 0.324433 1.939541 0.352970 3.359423 -0.000002 136 H 5.525802 18.086680 4.184252 0.123928 1.277481 0.97439982E+01 0.99519833E+02 1.881180 1.779722 -1.133186 2.337638 0.997425 3.481747 9.630811 0.491966 1.218985 -0.724620 0.001448 0.028181 -0.028236 0.039919 0.001004 0.004941 -0.013476 -0.006961 0.054885 -0.015399 -0.009398 0.024797 1.898555 1.473606 0.028954 0.019371 2.398585 -0.236307 1.823474 -0.000001 137 H 4.697961 23.268600 2.915332 0.092614 1.494269 0.11289098E+02 0.11986926E+03 2.118638 1.934866 -1.131229 2.337522 0.995225 3.667516 10.413607 0.463856 1.243581 -0.719525 -0.013272 -0.008525 -0.046258 0.048873 0.003820 0.007382 0.009473 -0.032961 0.036151 -0.024123 0.001917 0.022206 2.202093 1.705788 -0.033100 0.374438 1.811179 -0.297743 3.089312 -0.000002 138 H 5.090602 21.286460 4.061453 0.131764 1.151406 0.83999502E+01 0.81868582E+02 1.683065 1.595413 -1.101576 2.357315 0.997870 3.252188 8.513368 0.553050 1.136321 -0.744649 -0.006136 -0.031943 -0.023108 0.039900 0.004087 0.007090 0.014399 -0.009275 0.037167 -0.012826 -0.010545 0.023370 1.694335 1.338419 0.061210 0.077866 2.177851 0.186312 1.566734 -0.000001 139 H 5.727614 25.375840 6.062617 0.095451 1.695655 0.13226621E+02 0.14695266E+03 2.347043 2.126067 -1.310491 2.242509 0.994194 3.961401 11.722688 0.430171 1.281552 -0.710065 0.007399 0.034997 0.030558 0.047046 -0.000202 0.011743 0.006571 -0.004510 0.059060 -0.016594 -0.008146 0.024740 2.423430 1.757244 0.145731 0.091559 3.460102 0.384934 2.052946 -0.000002 140 H 6.151830 23.479880 7.267864 0.134479 1.130240 0.81253163E+01 0.78484349E+02 1.660220 1.566539 -1.082951 2.368953 0.998112 3.202164 8.326789 0.559874 1.132592 -0.745757 0.013599 0.010651 0.035559 0.039532 0.003876 0.008616 0.015839 -0.009593 0.024508 -0.013894 -0.009436 0.023330 1.686592 1.394044 -0.020872 0.283296 1.508042 -0.114740 2.157690 -0.000001 141 H 7.265228 22.312280 12.257130 0.095703 1.702951 0.13209819E+02 0.14760952E+03 2.407558 2.164823 -1.417519 2.199534 0.992344 4.052948 12.268030 0.412011 1.330391 -0.699214 -0.007872 0.047162 0.016503 0.050582 -0.011461 0.001921 -0.007527 -0.030007 0.003553 -0.019491 -0.001785 0.021276 2.526154 1.876393 0.049182 0.106531 3.131827 0.777597 2.570241 -0.000002 142 H 6.453862 22.064860 10.037657 0.126778 1.258298 0.93601937E+01 0.94594395E+02 1.856885 1.739383 -1.094598 2.356995 0.998043 3.442206 9.454950 0.500021 1.212096 -0.726030 -0.013853 0.034385 -0.013309 0.039387 -0.003583 0.004146 -0.000522 -0.033291 -0.043344 -0.016826 -0.007449 0.024275 1.901366 1.565352 -0.237278 0.252681 2.025903 -0.365785 2.112844 -0.000001 143 H 8.002459 18.481440 12.475438 0.100283 1.651568 0.12575289E+02 0.13717203E+03 2.284128 2.060745 -1.063184 2.371842 0.996559 3.661774 10.537053 0.443401 1.266373 -0.716291 0.013690 -0.043893 0.023639 0.051699 -0.001132 0.005760 -0.000874 -0.047291 0.006140 -0.025876 0.003175 0.022700 2.413122 1.968322 -0.426986 0.424392 2.598981 -0.709280 2.672062 -0.000002 144 H 7.081263 18.147840 10.346928 0.126921 1.218808 0.89809188E+01 0.89068980E+02 1.758095 1.657929 -1.126142 2.343848 0.997475 3.305582 8.748825 0.538094 1.147737 -0.742270 -0.002424 -0.038197 -0.008249 0.039153 -0.004426 0.002138 -0.004645 -0.034661 -0.030542 -0.013642 -0.010039 0.023681 1.780310 1.400297 0.053787 0.119730 2.119432 0.335604 1.821200 -0.000001 145 H 0.892366 5.924180 30.631454 0.086772 1.406090 0.10294650E+02 0.10897658E+03 2.155213 1.929895 -1.470707 2.163745 0.991284 4.197208 12.702674 0.426479 1.356710 -0.690093 0.026938 0.016120 0.033261 0.045736 -0.003431 0.002849 0.007479 0.016453 0.010466 -0.014197 0.005886 0.008311 2.336878 2.117462 0.279162 0.502248 1.892430 0.640662 3.000741 -0.000002 146 H 2.053814 4.839980 28.912272 0.124300 1.258265 0.94031249E+01 0.97564845E+02 2.011489 1.854541 -1.606360 2.111600 0.991573 4.116442 12.439763 0.430381 1.371614 -0.686416 0.033935 -0.004690 0.002604 0.034356 0.001546 0.004419 -0.000316 0.008422 -0.008353 -0.005066 -0.002596 0.007663 2.096351 2.831401 -0.140593 0.005649 1.654672 0.192496 1.802980 -0.000001 147 H 11.202619 5.298680 28.821310 0.094382 1.573416 0.11774881E+02 0.12789015E+03 2.278261 2.036145 -1.331539 2.239184 0.992764 3.999076 11.947552 0.427104 1.320360 -0.700299 -0.048214 -0.001522 -0.005983 0.048608 -0.003118 0.008839 0.003753 0.018429 0.003276 -0.012718 -0.001791 0.014510 2.441722 3.578152 -0.213688 -0.110836 1.844885 0.143181 1.902129 -0.000001 148 H 12.285814 4.300660 27.024810 0.124025 1.414270 0.10738686E+02 0.11335103E+03 2.064976 1.903303 -1.498957 2.164881 0.993458 3.820676 11.050981 0.458708 1.265015 -0.711767 -0.024140 -0.013556 -0.027580 0.039079 -0.003131 0.014997 0.000851 0.013931 -0.003312 -0.013361 -0.005608 0.018968 2.155738 2.108920 0.172916 0.335415 1.846249 0.502519 2.512046 -0.000001 149 H 11.032383 2.738300 22.131055 0.085923 1.837726 0.14429223E+02 0.16439665E+03 2.500304 2.236838 -1.478488 2.160638 0.991824 4.191395 12.700158 0.413427 1.300342 -0.705090 -0.042970 0.013595 0.007217 0.045643 -0.010943 -0.006443 0.013629 0.000716 0.004770 -0.014997 -0.005930 0.020927 2.659945 3.843054 -0.343817 0.322690 1.968610 -0.092030 2.168170 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0.095703 1.702950 0.13209809E+02 0.14760938E+03 2.407557 2.164823 -1.417519 2.199535 0.992344 4.052947 12.268027 0.412011 1.330391 -0.699214 0.007872 0.047162 -0.016503 0.050582 0.011461 0.001921 0.007527 -0.030007 0.003553 -0.019491 -0.001785 0.021276 2.526153 1.876392 -0.049182 0.106531 3.131827 -0.777596 2.570239 -0.000002 214 H 0.410488 8.164860 35.443343 0.126778 1.258298 0.93601940E+01 0.94594401E+02 1.856885 1.739383 -1.094598 2.356995 0.998043 3.442206 9.454951 0.500021 1.212096 -0.726030 0.013853 0.034385 0.013309 0.039387 0.003583 0.004146 0.000522 -0.033291 -0.043344 -0.016826 -0.007449 0.024275 1.901367 1.565352 0.237278 0.252681 2.025904 0.365785 2.112844 -0.000001 215 H 12.590591 4.581440 33.005562 0.100283 1.651567 0.12575285E+02 0.13717198E+03 2.284127 2.060744 -1.063184 2.371843 0.996559 3.661774 10.537051 0.443401 1.266373 -0.716291 -0.013690 -0.043893 -0.023639 0.051699 0.001132 0.005760 0.000874 -0.047291 0.006140 -0.025876 0.003175 0.022700 2.413121 1.968321 0.426986 0.424392 2.598980 0.709280 2.672061 -0.000002 216 H 13.511787 4.247840 35.134073 0.126921 1.218809 0.89809235E+01 0.89068998E+02 1.758092 1.657926 -1.126141 2.343848 0.997475 3.305587 8.748824 0.538096 1.147732 -0.742272 0.002424 -0.038197 0.008249 0.039153 0.004426 0.002138 0.004645 -0.034661 -0.030542 -0.013642 -0.010039 0.023681 1.780306 1.400295 -0.053787 0.119730 2.119427 -0.335604 1.821197 -0.000001 217 C 0.406370 19.482240 38.335935 0.090823 30.189122 0.34842048E+03 0.78132946E+04 8.717533 6.370128 0.046397 2.036205 0.998734 26.549713 76.539834 0.625391 0.436741 -1.043128 -0.041507 0.002822 0.026177 0.049153 0.011435 -0.013457 0.025561 -0.040556 -0.036927 -0.037633 -0.001869 0.039502 10.753393 11.615977 -1.270825 1.306470 7.287675 -4.855773 13.356527 -0.000015 218 C 1.113398 18.853960 39.363806 -0.138865 37.707750 0.44578640E+03 0.10619429E+05 10.044446 7.189518 -0.144783 1.937962 0.998648 29.779314 88.143838 0.591327 0.434815 -1.045513 -0.009916 -0.004451 0.000277 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6.587674 -0.030801 2.015981 0.999294 25.885333 72.384089 0.636888 0.423190 -1.063400 -0.013683 -0.000619 -0.019606 0.023916 0.006756 -0.001195 0.023018 -0.048465 -0.043591 -0.025717 -0.015889 0.041607 14.481153 14.326383 -3.550199 4.599318 10.411886 -8.232642 18.705188 -0.000008 222 C 1.131245 17.786440 41.587826 0.382044 34.463942 0.31657354E+03 0.69163396E+04 9.749277 6.210709 -0.319951 1.937115 0.998800 23.987157 67.784716 0.613572 0.456919 -1.033607 0.011398 -0.019676 0.016092 0.027857 0.032972 0.011661 0.053548 -0.104858 -0.075171 -0.052647 -0.046006 0.098652 13.862180 13.724805 -4.311176 4.315485 10.174198 -7.488480 17.687538 -0.000024 223 C 11.950833 16.402000 0.559416 0.085314 27.199932 0.32816314E+03 0.72537524E+04 8.016199 6.097589 0.070729 2.036946 0.999623 26.546817 76.122744 0.652192 0.424872 -1.049744 0.029893 -0.039215 0.013768 0.051195 -0.000876 0.027255 0.021081 -0.046273 -0.079146 -0.050243 0.006359 0.043884 9.251016 10.929731 -0.681843 -2.586279 5.269204 -1.648519 11.554113 -0.000017 224 C 12.641387 16.724480 44.903391 -0.142538 34.671802 0.43097259E+03 0.10155494E+05 9.394510 7.001951 -0.071326 1.956625 0.999414 29.516684 86.206825 0.609305 0.426599 -1.053063 -0.000355 -0.022338 -0.004877 0.022867 -0.009273 0.015494 0.016918 -0.050959 -0.070825 -0.039679 -0.002492 0.042170 11.236747 13.683008 -0.067058 -4.530424 5.970087 -2.344875 14.057146 0.000016 225 C 0.075508 15.492940 1.500873 0.086557 27.105257 0.33821312E+03 0.75359708E+04 8.053865 6.243847 0.038743 2.029276 0.999210 26.649311 76.838943 0.635934 0.432260 -1.044746 -0.045488 0.010188 -0.018923 0.050310 0.004458 0.025830 0.031234 -0.044282 -0.048724 -0.046709 -0.003375 0.050083 9.174941 10.569126 -0.907346 -2.511678 5.695870 -1.969720 11.259826 -0.000018 226 C 0.848434 15.801520 0.413877 -0.144363 34.408566 0.43859886E+03 0.10407949E+05 9.422062 7.120680 -0.126393 1.942519 0.998969 29.784508 88.047555 0.595390 0.433518 -1.046082 -0.010936 -0.006795 -0.011425 0.017213 0.011572 0.011515 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6.774889 3.315473 14.845198 0.000016 335 C 6.598013 2.579840 0.623090 0.068002 37.905524 0.39121072E+03 0.89359249E+04 10.011830 6.664697 -0.056948 2.005683 0.999227 26.095453 73.356059 0.629790 0.425776 -1.060906 0.010929 -0.013957 -0.014942 0.023184 -0.010924 0.009638 -0.022357 -0.036356 -0.041230 -0.025565 -0.013561 0.039126 13.416579 14.352596 -0.628608 -6.467301 7.176780 4.514184 18.720363 -0.000010 336 C 5.833325 2.952360 1.819240 0.369705 35.371929 0.32966592E+03 0.72728091E+04 9.891179 6.329338 -0.333199 1.927482 0.998834 24.335035 69.013126 0.609262 0.455695 -1.034714 -0.013360 -0.000629 0.025836 0.029092 -0.029116 0.014274 -0.042314 -0.090822 -0.077833 -0.044664 -0.040221 0.084884 13.782105 14.527172 -0.591169 -6.763717 7.449055 4.817839 19.370087 -0.000028 337 C 0.547775 1.398340 2.328627 0.089612 29.320290 0.35335979E+03 0.79631931E+04 8.557850 6.428093 -0.005420 2.013307 0.999228 26.910122 78.128536 0.619809 0.438509 -1.040610 -0.000097 0.006785 0.041928 0.042473 -0.031405 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12.421728 26.685220 6.080810 0.101679 27.428642 0.32545805E+03 0.71599186E+04 8.062838 6.090885 0.181616 2.081016 0.999618 25.970724 73.648382 0.651322 0.427461 -1.050956 -0.004942 -0.016994 -0.043338 0.046812 0.019401 -0.006063 0.024363 0.051525 -0.002372 -0.045791 0.012982 0.032809 9.458809 4.557280 -0.586801 0.856308 13.894192 -2.391866 9.924955 -0.000034 344 C 12.578235 25.492600 6.799410 -0.148292 34.238792 0.42858120E+03 0.10034485E+05 9.219473 6.932778 0.162765 2.030485 0.999658 29.085705 83.295345 0.622059 0.420545 -1.062164 -0.001828 0.001810 -0.005753 0.006301 0.008663 -0.000652 0.023223 0.040192 0.017958 -0.037104 0.014951 0.022153 11.014858 5.027296 -1.031728 0.754552 17.382243 -3.370182 10.635035 0.000032 345 C 12.181476 25.645500 4.088742 0.101319 27.512514 0.32789140E+03 0.72464874E+04 8.156476 6.161681 0.072906 2.046636 0.999363 26.237770 75.238248 0.638277 0.434210 -1.044019 0.012719 0.022460 0.029240 0.039003 0.011237 -0.023326 0.020774 0.075001 -0.026708 -0.050187 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0.32174556E+03 0.70569437E+04 8.022820 6.025782 0.170442 2.074899 0.999696 26.012937 73.621916 0.659867 0.423200 -1.053746 -0.018513 0.016934 -0.042087 0.048998 -0.003812 -0.011209 -0.026276 0.079785 0.017440 -0.054988 0.014093 0.040895 9.334134 4.744373 0.720754 1.753230 13.132975 2.876001 10.125053 -0.000022 352 C 12.701793 18.289620 6.371888 -0.143577 32.885097 0.40012870E+03 0.91917554E+04 8.900804 6.640375 0.174816 2.037533 0.999746 28.422517 80.138831 0.645194 0.413254 -1.068797 -0.003911 0.004210 -0.006290 0.008519 -0.007734 -0.007599 -0.027135 0.050402 0.000442 -0.044153 0.016895 0.027258 10.604937 5.218171 0.963978 1.781155 16.139892 4.091127 10.456748 0.000022 353 C 12.491744 19.526720 5.803376 0.058195 38.045300 0.39301821E+03 0.89499886E+04 9.926138 6.608972 -0.103653 1.983626 0.999174 26.058187 72.146083 0.645372 0.416760 -1.071075 -0.004325 -0.025140 -0.011080 0.027812 0.002771 -0.010095 -0.002806 0.033624 -0.025503 -0.014214 -0.010294 0.024507 13.338346 5.765477 1.705530 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12.615302 8.946040 6.117195 -0.138865 37.707758 0.44578639E+03 0.10619429E+05 10.044447 7.189518 -0.144782 1.937962 0.998648 29.779313 88.143835 0.591327 0.434815 -1.045513 0.009916 0.004451 -0.000277 0.010873 0.014906 0.004179 0.033408 -0.058383 -0.068558 -0.037439 -0.020629 0.058068 12.690992 12.340968 -1.710259 1.806030 9.307141 -6.774260 16.424866 0.000016 363 C 1.578801 8.665260 6.089906 0.094442 29.255500 0.33144870E+03 0.73414835E+04 8.490965 6.180701 0.051798 2.039186 0.999187 26.287788 75.351574 0.639806 0.432206 -1.045712 -0.033758 0.000050 0.029189 0.044627 0.012003 -0.015466 0.037457 -0.040388 -0.072902 -0.051452 0.000203 0.051249 10.400280 11.817079 -1.338894 1.370513 7.302406 -4.529328 12.081355 -0.000016 364 C 0.940416 9.268520 5.021102 -0.136178 36.294748 0.43080258E+03 0.10157037E+05 9.717520 7.015404 -0.074842 1.956910 0.999384 29.506973 86.383854 0.606400 0.428409 -1.051271 -0.002242 0.012333 0.014287 0.019007 0.005915 -0.014177 0.036788 -0.053839 -0.039933 -0.043531 -0.010262 0.053792 12.120808 14.144040 -2.562928 3.353099 8.508116 -5.373544 13.710269 0.000016 365 C 13.305856 9.385280 5.030199 0.066179 39.352492 0.38455620E+03 0.87391119E+04 10.248827 6.587676 -0.030801 2.015981 0.999294 25.885332 72.384083 0.636888 0.423190 -1.063400 0.013683 0.000619 0.019606 0.023916 0.006756 -0.001195 0.023018 -0.048465 -0.043591 -0.025717 -0.015890 0.041607 14.481156 14.326385 -3.550201 4.599322 10.411889 -8.232645 18.705194 -0.000009 366 C 12.597455 10.013560 3.893174 0.382044 34.463938 0.31657351E+03 0.69163389E+04 9.749275 6.210709 -0.319951 1.937115 0.998800 23.987156 67.784710 0.613572 0.456919 -1.033607 -0.011398 0.019676 -0.016092 0.027857 0.032972 0.011661 0.053548 -0.104858 -0.075171 -0.052647 -0.046006 0.098652 13.862178 13.724806 -4.311176 4.315485 10.174196 -7.488477 17.687533 -0.000025 367 C 1.777867 11.398000 44.921584 0.085314 27.199932 0.32816315E+03 0.72537525E+04 8.016198 6.097588 0.070730 2.036946 0.999623 26.546817 76.122740 0.652192 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34.408567 0.43859888E+03 0.10407950E+05 9.422062 7.120680 -0.126393 1.942519 0.998969 29.784509 88.047557 0.595390 0.433518 -1.046082 0.010936 0.006795 0.011425 0.017213 0.011572 0.011515 0.033644 -0.053736 -0.052354 -0.035674 -0.019503 0.055176 11.053644 11.540844 -0.523423 -3.189565 6.774889 -3.315473 14.845198 0.000017 371 C 13.462363 11.320160 0.623090 0.068002 37.905522 0.39121070E+03 0.89359243E+04 10.011830 6.664697 -0.056948 2.005683 0.999227 26.095452 73.356058 0.629790 0.425776 -1.060906 0.010929 0.013957 -0.014942 0.023184 0.010924 0.009638 0.022357 -0.036356 -0.041230 -0.025565 -0.013561 0.039126 13.416579 14.352595 0.628608 -6.467301 7.176780 -4.514184 18.720362 -0.000011 372 C 12.697675 10.947640 1.819240 0.369705 35.371930 0.32966593E+03 0.72728093E+04 9.891179 6.329338 -0.333199 1.927482 0.998834 24.335035 69.013126 0.609262 0.455695 -1.034714 -0.013360 0.000629 0.025836 0.029092 0.029116 0.014274 0.042314 -0.090822 -0.077833 -0.044664 -0.040221 0.084884 13.782104 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-0.039557 -0.011289 0.050846 12.153481 18.471932 -4.790228 0.416176 7.912593 1.663822 10.075918 0.000020 411 C 6.308338 2.190640 27.224927 0.087594 28.485920 0.33672714E+03 0.74886853E+04 8.330017 6.226537 0.146138 2.066669 0.999430 26.465578 76.040509 0.637870 0.431764 -1.045873 0.007693 -0.014683 -0.044720 0.047693 0.024741 -0.011836 -0.012364 -0.060586 0.035546 -0.045932 0.004372 0.041559 9.901641 13.853846 -3.590630 1.604947 6.996907 1.410219 8.854169 -0.000020 412 C 5.041179 2.704940 27.074839 -0.132583 36.924831 0.45002823E+03 0.10755916E+05 9.944087 7.258506 -0.174251 1.928727 0.998485 29.862064 88.804893 0.583731 0.439022 -1.042027 0.001585 -0.006252 -0.010472 0.012299 0.028394 -0.015420 -0.018157 -0.047117 0.009054 -0.039501 -0.007913 0.047414 12.212280 18.326750 -4.052680 2.975485 7.964826 1.598367 10.345265 0.000020 413 C 4.373964 2.546480 25.878689 0.058709 39.674434 0.40612296E+03 0.93831378E+04 10.380575 6.826384 -0.220124 1.949693 0.999077 26.601698 75.718417 0.616113 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34.238793 0.42858124E+03 0.10034486E+05 9.219474 6.932778 0.162765 2.030485 0.999658 29.085705 83.295348 0.622059 0.420545 -1.062164 0.001828 0.001810 -0.005753 0.006301 -0.008663 0.000652 0.023223 0.040192 0.017958 -0.037104 0.014951 0.022153 11.014859 5.027296 1.031728 -0.754552 17.382245 -3.370182 10.635035 0.000032 417 C 8.411574 25.645500 26.829242 0.101319 27.512515 0.32789142E+03 0.72464881E+04 8.156477 6.161681 0.072906 2.046636 0.999363 26.237771 75.238255 0.638277 0.434210 -1.044019 -0.012719 0.022460 0.029240 0.039003 -0.011237 0.023326 0.020774 0.075001 -0.026708 -0.050187 -0.000956 0.051143 9.597314 4.873493 0.949603 -1.152556 13.217248 -2.791937 10.701199 -0.000032 418 C 8.216627 24.402840 27.452332 -0.150295 36.166059 0.45291007E+03 0.10795177E+05 9.686065 7.196592 -0.022346 1.966104 0.999481 29.902556 87.554791 0.599260 0.428818 -1.052726 -0.009595 0.015462 0.001075 0.018229 -0.007261 0.003770 0.026038 0.042964 0.018932 -0.040587 0.019405 0.021182 11.829782 5.507810 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13.863598 -0.000018 427 C 6.471709 20.246740 34.592849 0.107032 28.130494 0.33166669E+03 0.73540899E+04 8.280899 6.180236 0.046847 2.037404 0.999390 26.325363 75.719970 0.639646 0.431857 -1.044989 0.000731 0.038390 0.008657 0.039361 -0.001328 0.032383 0.006764 0.019054 -0.081392 -0.043923 0.004871 0.039052 10.001200 5.884842 -0.646902 -3.215051 9.224079 -0.951685 14.894678 -0.000023 428 C 6.970061 20.391300 33.264803 -0.147294 35.470943 0.43999189E+03 0.10412894E+05 9.585967 7.099454 -0.007127 1.974846 0.999455 29.615652 86.439743 0.602480 0.429573 -1.052140 0.002363 0.003059 0.013822 0.014353 0.000664 0.014891 0.010755 0.009926 -0.104498 -0.040482 0.013655 0.026827 11.939385 6.561148 -0.269603 -4.115240 9.571383 -1.972397 19.685625 0.000022 429 C 6.061221 22.476300 34.724744 0.091698 27.313727 0.32267886E+03 0.70850594E+04 8.031266 6.044125 0.195552 2.084101 0.999611 26.053558 73.862420 0.657061 0.424549 -1.052534 0.005613 -0.042304 0.005257 0.042997 0.005053 0.024260 0.015207 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16.650594 0.094442 29.255519 0.33144881E+03 0.73414864E+04 8.490968 6.180701 0.051798 2.039186 0.999187 26.287789 75.351575 0.639806 0.432206 -1.045712 -0.033758 -0.000050 -0.029189 0.044627 -0.012003 0.015466 0.037457 -0.040388 -0.072902 -0.051452 0.000203 0.051249 10.400286 11.817078 1.338895 -1.370515 7.302411 -4.529335 12.081368 -0.000014 436 C 7.804766 18.531480 17.719398 -0.136179 36.294753 0.43080249E+03 0.10157034E+05 9.717521 7.015403 -0.074843 1.956910 0.999384 29.506974 86.383859 0.606400 0.428409 -1.051271 -0.002242 -0.012333 -0.014288 0.019007 -0.005915 0.014177 0.036789 -0.053839 -0.039933 -0.043531 -0.010262 0.053793 12.120810 14.144038 2.562927 -3.353097 8.508117 -5.373547 13.710275 0.000014 437 C 6.441506 18.414720 17.710301 0.066179 39.352480 0.38455600E+03 0.87391066E+04 10.248825 6.587674 -0.030801 2.015981 0.999294 25.885333 72.384088 0.636888 0.423190 -1.063400 0.013683 -0.000619 -0.019606 0.023917 -0.006756 0.001195 0.023018 -0.048465 -0.043591 -0.025717 -0.015890 0.041607 14.481153 14.326384 3.550199 -4.599319 10.411886 -8.232643 18.705189 -0.000007 438 C 5.733105 17.786440 18.847326 0.382044 34.463945 0.31657356E+03 0.69163402E+04 9.749277 6.210710 -0.319951 1.937115 0.998800 23.987158 67.784721 0.613572 0.456919 -1.033607 -0.011398 -0.019676 0.016092 0.027857 -0.032972 -0.011661 0.053548 -0.104858 -0.075171 -0.052647 -0.046006 0.098652 13.862182 13.724807 4.311177 -4.315486 10.174199 -7.488481 17.687540 -0.000025 439 C 8.642217 16.402000 23.299916 0.085314 27.199933 0.32816316E+03 0.72537528E+04 8.016198 6.097588 0.070730 2.036946 0.999623 26.546818 76.122744 0.652192 0.424872 -1.049744 -0.029893 -0.039216 0.013768 0.051196 0.000876 -0.027255 0.021081 -0.046273 -0.079146 -0.050243 0.006359 0.043884 9.251015 10.929731 0.681843 2.586279 5.269203 -1.648518 11.554111 -0.000017 440 C 7.951663 16.724480 22.162891 -0.142538 34.671797 0.43097251E+03 0.10155492E+05 9.394509 7.001950 -0.071325 1.956625 0.999414 29.516681 86.206811 0.609305 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37.905525 0.39121072E+03 0.89359249E+04 10.011830 6.664697 -0.056948 2.005683 0.999227 26.095453 73.356058 0.629790 0.425776 -1.060906 0.010929 -0.013957 0.014942 0.023184 -0.010924 -0.009638 0.022357 -0.036356 -0.041230 -0.025565 -0.013561 0.039126 13.416580 14.352596 -0.628609 6.467302 7.176780 -4.514184 18.720363 -0.000010 444 C 5.833325 16.852360 20.921260 0.369705 35.371929 0.32966591E+03 0.72728087E+04 9.891180 6.329338 -0.333199 1.927482 0.998834 24.335034 69.013125 0.609262 0.455695 -1.034714 -0.013360 -0.000629 -0.025836 0.029092 -0.029116 -0.014274 0.042314 -0.090822 -0.077833 -0.044664 -0.040221 0.084884 13.782106 14.527173 -0.591170 6.763718 7.449055 -4.817840 19.370088 -0.000028 445 C 0.547775 15.298340 20.411873 0.089611 29.320308 0.35336007E+03 0.79632009E+04 8.557854 6.428096 -0.005420 2.013307 0.999228 26.910124 78.128544 0.619808 0.438509 -1.040610 -0.000097 0.006785 -0.041928 0.042473 -0.031406 -0.008541 0.005835 -0.067873 0.010395 -0.048632 0.002403 0.046229 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-1.152556 13.217248 2.791938 10.701199 -0.000031 454 C 12.376423 10.502840 18.028668 -0.150295 36.166060 0.45291010E+03 0.10795178E+05 9.686065 7.196592 -0.022346 1.966103 0.999481 29.902558 87.554799 0.599260 0.428818 -1.052726 0.009594 0.015462 -0.001075 0.018229 0.007261 0.003770 -0.026038 0.042964 0.018932 -0.040587 0.019405 0.021182 11.829781 5.507810 -1.363451 -1.225836 16.942687 5.501876 13.038847 0.000031 455 C 12.549405 10.408320 16.659690 0.049517 40.281792 0.41065844E+03 0.94821392E+04 10.401052 6.811946 -0.124762 1.975964 0.999213 26.566021 74.762173 0.626019 0.423734 -1.063579 0.001341 0.023566 0.011794 0.026386 -0.000599 0.002414 -0.000982 0.028891 -0.026407 -0.010600 -0.008471 0.019072 14.391117 5.661467 -1.766586 -1.363117 23.663024 7.416200 13.848862 -0.000021 456 C 12.714149 9.104500 16.004764 0.389118 33.230896 0.30468882E+03 0.65745755E+04 9.462869 6.053418 -0.190862 1.983365 0.999198 23.473047 65.311541 0.629388 0.451000 -1.039937 0.005596 -0.026012 -0.013850 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462 C 12.689437 6.852700 16.159399 0.378828 32.818726 0.30356835E+03 0.65321948E+04 9.302350 5.999387 -0.166239 1.988490 0.999214 23.453338 64.770870 0.640199 0.444619 -1.045593 0.003402 0.025038 -0.015017 0.029394 0.000782 0.030826 -0.000774 0.134853 -0.120869 -0.048238 -0.046380 0.094618 12.771019 5.397191 1.510328 -2.233208 19.052265 -5.695079 13.863602 -0.000019 463 C 0.392641 6.346740 10.888151 0.107032 28.130480 0.33166658E+03 0.73540870E+04 8.280898 6.180235 0.046846 2.037404 0.999390 26.325364 75.719977 0.639646 0.431857 -1.044989 -0.000732 0.038390 -0.008657 0.039361 0.001328 0.032383 -0.006764 0.019054 -0.081392 -0.043923 0.004871 0.039052 10.001196 5.884841 0.646903 -3.215049 9.224079 0.951681 14.894669 -0.000024 464 C 13.622989 6.491300 12.216197 -0.147294 35.470942 0.43999193E+03 0.10412896E+05 9.585967 7.099455 -0.007127 1.974845 0.999455 29.615654 86.439751 0.602480 0.429573 -1.052140 -0.002363 0.003059 -0.013822 0.014353 -0.000664 0.014891 -0.010755 0.009926 -0.104498 -0.040482 0.013655 0.026827 11.939386 6.561149 0.269603 -4.115240 9.571382 1.972396 19.685627 0.000022 465 C 0.803129 8.576300 10.756257 0.091698 27.313768 0.32267924E+03 0.70850696E+04 8.031273 6.044128 0.195553 2.084101 0.999611 26.053574 73.862469 0.657061 0.424549 -1.052534 -0.005613 -0.042304 -0.005257 0.042997 -0.005053 0.024260 -0.015207 -0.012953 -0.054037 -0.036094 0.005657 0.030438 9.670119 5.824134 0.708899 -3.534058 8.532320 0.106426 14.653902 -0.000023 466 C 0.280065 8.773680 12.038821 -0.148666 34.568277 0.42098432E+03 0.98259764E+04 9.313236 6.887548 0.147641 2.025818 0.999745 29.077635 83.512237 0.621014 0.422566 -1.059452 -0.006117 -0.014377 -0.006318 0.016854 -0.000549 0.019044 0.000758 -0.016192 -0.086837 -0.037271 0.014683 0.022588 11.553188 6.678878 0.574530 -4.756323 9.134735 -0.214961 18.845950 0.000022 467 C 13.590040 7.711720 12.771065 0.054720 37.748054 0.38709736E+03 0.88118420E+04 9.974374 6.607298 -0.097020 1.989150 0.999190 26.178225 73.278592 0.636210 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37.707748 0.44578636E+03 0.10619428E+05 10.044446 7.189518 -0.144783 1.937962 0.998648 29.779313 88.143836 0.591327 0.434815 -1.045513 -0.009916 0.004451 0.000277 0.010873 -0.014906 0.004179 -0.033408 -0.058383 -0.068558 -0.037439 -0.020629 0.058068 12.690989 12.340964 1.710253 1.806019 9.307139 6.774259 16.424864 0.000016 471 C 5.285550 22.565260 39.391094 0.094442 29.255519 0.33144881E+03 0.73414863E+04 8.490968 6.180701 0.051798 2.039186 0.999187 26.287789 75.351577 0.639806 0.432206 -1.045712 0.033758 0.000050 -0.029189 0.044627 -0.012003 -0.015466 -0.037456 -0.040388 -0.072902 -0.051452 0.000203 0.051249 10.400286 11.817079 1.338895 1.370515 7.302411 4.529335 12.081368 -0.000015 472 C 5.923934 23.168520 40.459898 -0.136179 36.294754 0.43080250E+03 0.10157035E+05 9.717521 7.015403 -0.074842 1.956910 0.999384 29.506975 86.383862 0.606400 0.428409 -1.051271 0.002242 0.012333 -0.014287 0.019007 -0.005915 -0.014177 -0.036788 -0.053839 -0.039933 -0.043531 -0.010262 0.053792 12.120810 14.144038 2.562927 3.353097 8.508117 5.373547 13.710275 0.000015 473 C 7.287194 23.285280 40.450801 0.066179 39.352475 0.38455596E+03 0.87391054E+04 10.248824 6.587674 -0.030800 2.015981 0.999294 25.885331 72.384082 0.636888 0.423190 -1.063400 -0.013683 0.000619 -0.019606 0.023917 -0.006756 -0.001195 -0.023018 -0.048465 -0.043591 -0.025717 -0.015890 0.041607 14.481151 14.326383 3.550199 4.599318 10.411885 8.232641 18.705186 -0.000009 474 C 7.995595 23.913560 41.587826 0.382044 34.463937 0.31657350E+03 0.69163384E+04 9.749275 6.210709 -0.319951 1.937115 0.998800 23.987155 67.784707 0.613572 0.456919 -1.033607 0.011398 0.019676 0.016092 0.027857 -0.032972 0.011661 -0.053548 -0.104858 -0.075171 -0.052647 -0.046006 0.098652 13.862178 13.724804 4.311176 4.315485 10.174196 7.488479 17.687535 -0.000025 475 C 5.086483 25.298000 0.559416 0.085314 27.199932 0.32816316E+03 0.72537526E+04 8.016198 6.097588 0.070730 2.036946 0.999623 26.546817 76.122741 0.652192 0.424872 -1.049744 0.029893 0.039215 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9.422061 7.120680 -0.126393 1.942519 0.998969 29.784508 88.047551 0.595390 0.433518 -1.046082 -0.010936 0.006795 -0.011425 0.017213 -0.011572 0.011515 -0.033644 -0.053736 -0.052354 -0.035674 -0.019503 0.055176 11.053643 11.540843 0.523423 -3.189565 6.774888 3.315472 14.845197 0.000015 479 C 7.130687 25.220160 44.857910 0.068002 37.905522 0.39121070E+03 0.89359242E+04 10.011830 6.664697 -0.056948 2.005683 0.999227 26.095452 73.356056 0.629790 0.425776 -1.060906 -0.010929 0.013956 0.014942 0.023184 -0.010924 0.009638 -0.022357 -0.036356 -0.041230 -0.025565 -0.013561 0.039126 13.416579 14.352595 -0.628608 -6.467301 7.176780 4.514184 18.720361 -0.000009 480 C 7.895375 24.847640 43.661760 0.369705 35.371928 0.32966591E+03 0.72728088E+04 9.891179 6.329338 -0.333199 1.927482 0.998834 24.335034 69.013123 0.609262 0.455695 -1.034714 0.013360 0.000629 -0.025836 0.029092 -0.029116 0.014274 -0.042314 -0.090822 -0.077833 -0.044664 -0.040221 0.084884 13.782104 14.527172 -0.591169 -6.763717 7.449055 4.817839 19.370086 -0.000028 481 C 13.180925 26.401660 43.152373 0.089612 29.320302 0.35336001E+03 0.79631990E+04 8.557853 6.428095 -0.005419 2.013307 0.999228 26.910120 78.128529 0.619808 0.438509 -1.040610 0.000097 -0.006785 -0.041928 0.042473 -0.031405 0.008541 -0.005835 -0.067873 0.010395 -0.048632 0.002403 0.046229 10.200378 14.575667 3.492804 -0.832705 6.529751 1.190853 9.495718 -0.000019 482 C 11.882190 25.929060 43.343393 -0.142745 36.744371 0.45628540E+03 0.10952897E+05 9.900027 7.293008 -0.212837 1.909856 0.998520 30.347768 90.708009 0.583721 0.437127 -1.042229 0.001108 0.012985 -0.013585 0.018825 -0.028974 0.006613 -0.021015 -0.056911 -0.007110 -0.039557 -0.011289 0.050846 12.153481 18.471931 4.790227 -0.416176 7.912593 1.663823 10.075918 0.000017 483 C 13.172688 25.609360 40.996573 0.087593 28.485914 0.33672706E+03 0.74886830E+04 8.330016 6.226537 0.146139 2.066670 0.999430 26.465574 76.040491 0.637870 0.431764 -1.045873 0.007693 0.014682 0.044720 0.047693 -0.024741 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1.903335 0.998667 24.290690 69.300794 0.608424 0.460574 -1.028612 -0.027355 -0.001599 0.001881 0.027466 -0.028576 0.018605 -0.052592 -0.096981 -0.066113 -0.051085 -0.042919 0.094004 13.431390 22.455813 4.597992 -1.950927 7.786698 1.961383 10.051660 -0.000023 487 C 1.306972 1.114780 39.400190 0.101679 27.428638 0.32545802E+03 0.71599176E+04 8.062838 6.090884 0.181616 2.081016 0.999618 25.970722 73.648374 0.651322 0.427462 -1.050956 0.004941 0.016994 0.043338 0.046812 0.019401 -0.006063 0.024363 0.051525 -0.002372 -0.045791 0.012982 0.032809 9.458808 4.557280 -0.586801 0.856307 13.894190 -2.391865 9.924954 -0.000031 488 C 1.150465 2.307400 38.681590 -0.148292 34.238783 0.42858112E+03 0.10034482E+05 9.219471 6.932777 0.162765 2.030485 0.999658 29.085700 83.295321 0.622059 0.420545 -1.062164 0.001828 -0.001810 0.005753 0.006301 0.008663 -0.000652 0.023223 0.040193 0.017958 -0.037104 0.014951 0.022153 11.014855 5.027295 -1.031728 0.754551 17.382239 -3.370180 10.635031 0.000029 489 C 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-0.010600 -0.008471 0.019072 14.391117 5.661467 -1.766586 1.363118 23.663017 -7.416201 13.848867 -0.000020 492 C 1.014551 4.795500 38.745264 0.389118 33.230909 0.30468898E+03 0.65745798E+04 9.462872 6.053420 -0.190864 1.983364 0.999198 23.473055 65.311573 0.629388 0.451000 -1.039937 -0.005596 0.026012 -0.013850 0.029996 -0.000761 -0.039058 0.000623 0.137023 -0.121465 -0.051424 -0.048223 0.099647 13.260693 5.419348 -1.326427 1.961885 20.895456 -6.226375 13.467275 -0.000019 493 C 1.872595 9.413080 41.665144 0.093682 26.814635 0.32226467E+03 0.70613393E+04 7.896019 6.028270 0.170805 2.073240 0.999683 25.963033 73.111034 0.661040 0.422867 -1.055422 -0.007412 0.023629 -0.030800 0.039521 -0.009169 -0.015146 -0.019003 0.050297 0.031074 -0.041174 0.009818 0.031357 9.193068 4.667261 0.732793 1.617415 12.425372 3.387812 10.486571 -0.000022 494 C 1.647444 8.220460 40.987477 -0.153589 33.918713 0.41959921E+03 0.97630489E+04 9.125593 6.833636 0.130845 2.018908 0.999722 28.960146 82.421778 0.630747 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7.827093 1.466388 10.654732 0.000012 640 N 7.256991 24.230480 42.644350 -0.388998 44.420278 0.54328272E+03 0.13231147E+05 10.425110 7.460299 0.387355 2.124319 0.999337 29.288701 80.163824 0.654661 0.384165 -1.108291 0.134994 0.045095 -0.017712 0.143425 -0.065821 0.024259 -0.006130 -0.226459 0.231860 -0.171533 0.071926 0.099608 13.353070 9.248626 0.514723 -0.885667 9.535609 7.407463 21.274975 0.000021 641 N 9.205093 25.164560 43.609912 -0.388331 43.928997 0.54290608E+03 0.13240729E+05 10.389370 7.491765 0.360041 2.116030 0.999276 29.366901 80.853903 0.647805 0.387681 -1.104011 -0.062452 -0.058702 -0.108474 0.138249 -0.052462 -0.081692 -0.088630 -0.028304 -0.216635 -0.168011 0.069128 0.098883 13.349280 20.362170 0.781619 -7.207506 6.709183 1.278347 12.976487 0.000020 642 N 9.302567 24.191560 41.474124 -0.371878 43.888463 0.53654239E+03 0.13042134E+05 10.404598 7.458559 0.350780 2.120725 0.998991 29.002522 79.620861 0.648074 0.388810 -1.103622 -0.072976 0.042318 0.102672 0.132882 0.028910 0.103288 -0.069491 -0.071645 -0.229669 -0.169944 0.066230 0.103714 13.468554 19.335549 6.031041 4.297055 10.116758 4.449428 10.953354 0.000022 643 N 1.555462 1.050840 40.696399 -0.149571 33.794106 0.47402219E+03 0.11284955E+05 9.025261 7.255612 -0.309339 1.951280 0.997109 27.099726 76.108393 0.617766 0.416467 -1.073870 -0.013257 0.095252 -0.049492 0.108158 0.016433 -0.006012 0.034688 0.060080 0.053913 -0.059205 0.024592 0.034613 10.288935 5.472056 -0.811098 1.053952 14.037810 -1.608769 11.356938 0.000021 644 N 1.698240 10.600140 41.120737 -0.160465 34.926581 0.49733129E+03 0.11941731E+05 9.148005 7.373834 -0.256747 1.960323 0.997922 27.268287 76.052572 0.622175 0.409989 -1.081795 -0.015445 -0.091317 -0.064387 0.112796 -0.007844 -0.001324 -0.040743 0.042777 0.058300 -0.054628 0.012286 0.042342 10.480894 5.579014 0.748045 1.996199 13.533213 2.901356 12.330454 0.000018 645 N 12.889876 6.519100 32.963719 -0.157317 35.084542 0.48271083E+03 0.11565202E+05 9.334340 7.360900 -0.382989 1.926179 0.996064 27.412625 77.694607 0.607343 0.420926 -1.069061 0.042060 -0.015043 0.100499 0.109979 0.005742 -0.025275 0.009033 -0.027061 -0.130306 -0.054980 0.018305 0.036675 11.116138 6.986880 1.020070 3.666578 10.825557 0.135043 15.535977 0.000015 646 N 1.190278 5.874140 39.500249 -0.399091 41.436932 0.50808986E+03 0.12130248E+05 9.836681 7.127453 0.559056 2.180511 0.999687 28.734752 77.070099 0.684254 0.374938 -1.118573 -0.036382 0.007916 -0.145220 0.149917 0.008032 -0.063319 0.013475 0.004492 -0.476203 -0.175288 0.076992 0.098296 12.197100 5.439433 0.325902 0.749063 22.864551 0.212699 8.287315 0.000013 647 N 0.730367 7.189080 37.606874 -0.393424 40.548179 0.50005517E+03 0.11867055E+05 9.651203 7.026769 0.577771 2.188378 0.999704 28.479403 75.657860 0.697038 0.370275 -1.124337 0.019491 -0.128637 0.057464 0.142230 0.024193 -0.017699 0.092646 0.208306 0.104680 -0.168015 0.075579 0.092436 12.308897 6.127033 1.354511 3.613825 10.659551 5.297522 20.140108 0.000016 648 N 0.701537 4.823300 37.448146 -0.387954 40.474688 0.49112662E+03 0.11613037E+05 9.666121 6.975348 0.615186 2.201350 0.999737 28.432507 75.614379 0.697243 0.371509 -1.122411 0.020937 0.123996 0.081188 0.149682 -0.029198 -0.020044 -0.120723 0.192937 0.015898 -0.182968 0.084583 0.098385 12.411811 6.057122 -1.722637 3.217388 12.743340 -6.984679 18.434971 0.000015 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000024 The total net atomic charge of the unit cell is 0.000022 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 1345552 The rms potential error without charges in kcal/mol is= 8.24416 The rms potential error with partial charges in kcal/mol is= 1.66298 The RRMSE value at monopole order= 0.20172 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.65679 The RRMSE value at monopole order with cloud penetration is= 0.20097 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.69135 The RRMSE value at dipole order= 0.08386 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.67602 The RRMSE value at dipole order with cloud penetration= 0.08200 ****************************************************** The electron densities and ab initio electrostatic potential were computed in VASP using the PBE functional and projector augmented wave method. See the main text of the journal article for a description of computational details. The atomic charges, dipoles, and quadrupoles were computed with the DDEC6 method as described in (a) T. A. Manz and N. Gabaldon Limas, RSC Adv. 6 (2016) 47771-47801 DOI: 10.1039/c6ra04656h (b) N. Gabaldon Limas and T. A. Manz, RSC Adv. 8 (2018) 2678-2707 DOI: 10.1039/c7ra11829e. For each atom in the material, the electron cloud parameters were fit to the spherically averaged atom-in-material electron density using radial positions for which this density was between 10^-4 and 10^-2 electrons per cubic bohr. The polarizabilities, dispersion coefficients, and quantum Drude oscillator (QDO) parameters were fit using the MCLF method. The magnetic structure of the system was optimized in VASP from the default ferromagnetic initial guess using spin polarization. The atomic spin moments (ASMs) were computed on this optimized magnetic structure using the DDEC6 partition as inputs to the method of T. A. Manz and D. S. Sholl, J. Chem. Theory Comput. 7 (2011) 4146-4164 DOI: 10.1021/ct200539n. The RMSE and RRMSE were computed using a uniform grid with Ewald summation.