648 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.823800 0.000000 0.000000 }, { 0.000000 28.174500 0.000000 }, { 0.000000 0.000000 45.199500 }] Zn 1.999751 12.605835 26.165087 0.447535 Zn 11.531261 6.722436 36.862904 0.453408 Zn 1.761429 27.553252 26.515383 0.465722 Zn 11.824049 1.481415 3.565337 0.447537 Zn 2.292539 7.364814 14.263154 0.453417 Zn 12.062371 14.708498 3.915633 0.465723 Zn 8.911651 15.568665 41.634163 0.447538 Zn 4.619361 21.452064 30.936346 0.453415 Zn 8.673329 0.621248 41.283867 0.465720 Zn 4.912149 26.693085 19.034413 0.447535 Zn 9.204439 20.809686 8.336596 0.453407 Zn 5.150471 13.466002 18.684117 0.465722 Zn 11.824049 15.568665 19.034413 0.447535 Zn 2.292539 21.452064 8.336596 0.453408 Zn 12.062371 0.621248 18.684117 0.465722 Zn 1.999751 26.693085 41.634163 0.447539 Zn 11.531261 20.809686 30.936346 0.453415 Zn 1.761429 13.466002 41.283867 0.465720 Zn 4.912149 12.605835 3.565337 0.447535 Zn 9.204439 6.722436 14.263154 0.453417 Zn 5.150471 27.553252 3.915633 0.465723 Zn 8.911651 1.481415 26.165087 0.447535 Zn 4.619361 7.364814 36.862904 0.453408 Zn 8.673329 14.708498 26.515383 0.465722 H 1.249672 7.649377 26.622505 0.132022 H 1.739034 9.694845 25.573877 0.085046 H 0.933107 11.672695 28.728802 0.091494 H 0.396743 9.725837 29.903989 0.137692 H 13.727033 8.266398 32.670199 0.128390 H 13.033079 8.390366 34.875934 0.093003 H 12.369536 4.603713 34.966333 0.100820 H 13.096668 4.352960 32.869076 0.123566 H 0.511481 2.484991 30.261065 0.138151 H 0.930342 0.481784 29.180797 0.097788 H 1.625679 2.341301 25.795355 0.092978 H 1.094845 4.383952 26.721944 0.138391 H 12.032236 12.591184 22.943266 0.127299 H 13.183758 13.120865 24.882325 0.092510 H 2.708082 11.779758 23.363622 0.089537 H 1.636738 11.151467 21.442643 0.132804 H 1.606326 10.021670 18.287718 0.120074 H 2.717759 9.063737 16.606296 0.094202 H 13.210023 7.863503 15.006234 0.090445 H 12.025324 8.984848 16.597256 0.119536 H 9.350418 11.075396 17.469607 0.130244 H 7.169023 11.714957 17.243609 0.096026 H 7.116492 13.174396 20.909289 0.096476 H 9.325535 12.362971 21.243765 0.123584 H 12.574128 6.437873 4.022756 0.132014 H 12.084766 4.392405 2.974127 0.085042 H 12.890694 2.414555 6.129052 0.091487 H 13.427057 4.361413 7.304239 0.137683 H 0.096767 5.820852 10.070449 0.128398 H 0.790721 5.696884 12.276184 0.093005 H 1.454264 9.483537 12.366583 0.100816 H 0.727132 9.734290 10.269326 0.123559 H 13.312319 11.602259 7.661315 0.138135 H 12.893458 13.605466 6.581047 0.097783 H 12.198121 11.745949 3.195605 0.092975 H 12.728955 9.703298 4.122194 0.138382 H 1.791564 1.496066 0.343516 0.127298 H 0.640042 0.966385 2.282575 0.092511 H 11.115718 2.307492 0.763872 0.089532 H 12.187062 2.935783 44.042393 0.132801 H 12.217474 4.065580 40.887468 0.120081 H 11.106041 5.023513 39.206046 0.094202 H 0.613777 6.223747 37.605984 0.090438 H 1.798476 5.102402 39.197006 0.119536 H 4.473382 3.011854 40.069357 0.130241 H 6.654777 2.372293 39.843359 0.096024 H 6.707308 0.912854 43.509039 0.096479 H 4.498265 1.724279 43.843515 0.123588 H 8.161572 20.525123 41.176745 0.132029 H 8.650934 18.479655 42.225373 0.085059 H 7.845007 16.501805 39.070448 0.091497 H 7.308643 18.448663 37.895261 0.137693 H 6.815133 19.908102 35.129051 0.128392 H 6.121179 19.784134 32.923316 0.092999 H 5.457636 23.570787 32.832917 0.100806 H 6.184768 23.821540 34.930174 0.123561 H 7.423381 25.689509 37.538185 0.138141 H 7.842242 27.692716 38.618453 0.097785 H 8.537579 25.833199 42.003895 0.092984 H 8.006745 23.790548 41.077306 0.138394 H 5.120336 15.583316 44.855984 0.127297 H 6.271858 15.053635 42.916925 0.092505 H 9.619982 16.394742 44.435628 0.089537 H 8.548638 17.023033 1.157107 0.132803 H 8.518226 18.152830 4.312032 0.120073 H 9.629659 19.110763 5.993454 0.094198 H 6.298123 20.310997 7.593516 0.090438 H 5.113424 19.189652 6.002494 0.119535 H 2.438518 17.099104 5.130143 0.130241 H 0.257123 16.459543 5.356141 0.096021 H 0.204592 15.000104 1.690461 0.096473 H 2.413635 15.811529 1.355985 0.123581 H 5.662228 21.736627 18.576994 0.132004 H 5.172866 23.782095 19.625623 0.085038 H 5.978794 25.759945 16.470698 0.091504 H 6.515157 23.813087 15.295511 0.137702 H 7.008667 22.353648 12.529301 0.128392 H 7.702621 22.477616 10.323566 0.093005 H 8.366164 18.690963 10.233167 0.100822 H 7.639032 18.440210 12.330424 0.123560 H 6.400419 16.572241 14.938435 0.138149 H 5.981558 14.569034 16.018703 0.097787 H 5.286221 16.428551 19.404145 0.092978 H 5.817055 18.471202 18.477556 0.138382 H 8.703464 26.678434 22.256234 0.127298 H 7.551942 27.208115 20.317175 0.092511 H 4.203818 25.867008 21.835878 0.089537 H 5.275162 25.238717 23.756857 0.132809 H 5.305574 24.108920 26.911782 0.120077 H 4.194141 23.150987 28.593204 0.094198 H 7.525677 21.950753 30.193266 0.090441 H 8.710376 23.072098 28.602244 0.119533 H 11.385282 25.162646 27.729893 0.130242 H 13.566677 25.802207 27.955891 0.096025 H 13.619208 27.261646 24.290211 0.096477 H 11.410165 26.450221 23.955735 0.123586 H 12.574128 20.525123 18.576994 0.132004 H 12.084766 18.479655 19.625623 0.085038 H 12.890694 16.501805 16.470698 0.091503 H 13.427057 18.448663 15.295511 0.137702 H 0.096767 19.908102 12.529301 0.128391 H 0.790721 19.784134 10.323566 0.093005 H 1.454264 23.570787 10.233167 0.100821 H 0.727132 23.821540 12.330424 0.123560 H 13.312319 25.689509 14.938435 0.138149 H 12.893458 27.692716 16.018703 0.097787 H 12.198121 25.833199 19.404145 0.092978 H 12.728955 23.790548 18.477556 0.138382 H 1.791564 15.583316 22.256234 0.127298 H 0.640042 15.053635 20.317175 0.092511 H 11.115718 16.394742 21.835878 0.089537 H 12.187062 17.023033 23.756857 0.132809 H 12.217474 18.152830 26.911782 0.120077 H 11.106041 19.110763 28.593204 0.094198 H 0.613777 20.310997 30.193266 0.090441 H 1.798476 19.189652 28.602244 0.119533 H 4.473382 17.099104 27.729893 0.130242 H 6.654777 16.459543 27.955891 0.096025 H 6.707308 15.000104 24.290211 0.096477 H 4.498265 15.811529 23.955735 0.123586 H 1.249672 21.736627 41.176745 0.132028 H 1.739034 23.782095 42.225373 0.085059 H 0.933107 25.759945 39.070448 0.091497 H 0.396743 23.813087 37.895261 0.137693 H 13.727033 22.353648 35.129051 0.128392 H 13.033079 22.477616 32.923316 0.092999 H 12.369536 18.690963 32.832917 0.100806 H 13.096668 18.440210 34.930174 0.123561 H 0.511481 16.572241 37.538185 0.138142 H 0.930342 14.569034 38.618453 0.097785 H 1.625679 16.428551 42.003895 0.092984 H 1.094845 18.471202 41.077306 0.138393 H 12.032236 26.678434 44.855984 0.127296 H 13.183758 27.208115 42.916925 0.092504 H 2.708082 25.867008 44.435628 0.089536 H 1.636738 25.238717 1.157107 0.132803 H 1.606326 24.108920 4.312032 0.120073 H 2.717759 23.150987 5.993454 0.094198 H 13.210023 21.950753 7.593516 0.090438 H 12.025324 23.072098 6.002494 0.119535 H 9.350418 25.162646 5.130143 0.130242 H 7.169023 25.802207 5.356141 0.096022 H 7.116492 27.261646 1.690461 0.096473 H 9.325535 26.450221 1.355985 0.123581 H 5.662228 7.649377 4.022756 0.132013 H 5.172866 9.694845 2.974127 0.085042 H 5.978794 11.672695 6.129052 0.091488 H 6.515157 9.725837 7.304239 0.137683 H 7.008667 8.266398 10.070449 0.128397 H 7.702621 8.390366 12.276184 0.093005 H 8.366164 4.603713 12.366583 0.100816 H 7.639032 4.352960 10.269326 0.123559 H 6.400419 2.484991 7.661315 0.138134 H 5.981558 0.481784 6.581047 0.097784 H 5.286221 2.341301 3.195605 0.092976 H 5.817055 4.383952 4.122194 0.138381 H 8.703464 12.591184 0.343516 0.127299 H 7.551942 13.120865 2.282575 0.092511 H 4.203818 11.779758 0.763872 0.089532 H 5.275162 11.151467 44.042393 0.132802 H 5.305574 10.021670 40.887468 0.120081 H 4.194141 9.063737 39.206046 0.094202 H 7.525677 7.863503 37.605984 0.090438 H 8.710376 8.984848 39.197006 0.119536 H 11.385282 11.075396 40.069357 0.130241 H 13.566677 11.714957 39.843359 0.096024 H 13.619208 13.174396 43.509039 0.096479 H 11.410165 12.362971 43.843515 0.123588 H 8.161572 6.437873 26.622505 0.132022 H 8.650934 4.392405 25.573877 0.085046 H 7.845007 2.414555 28.728802 0.091494 H 7.308643 4.361413 29.903989 0.137692 H 6.815133 5.820852 32.670199 0.128390 H 6.121179 5.696884 34.875934 0.093004 H 5.457636 9.483537 34.966333 0.100820 H 6.184768 9.734290 32.869076 0.123566 H 7.423381 11.602259 30.261065 0.138151 H 7.842242 13.605466 29.180797 0.097788 H 8.537579 11.745949 25.795355 0.092978 H 8.006745 9.703298 26.721944 0.138391 H 5.120336 1.496066 22.943266 0.127299 H 6.271858 0.966385 24.882325 0.092510 H 9.619982 2.307492 23.363622 0.089537 H 8.548638 2.935783 21.442643 0.132803 H 8.518226 4.065580 18.287718 0.120074 H 9.629659 5.023513 16.606296 0.094202 H 6.298123 6.223747 15.006234 0.090445 H 5.113424 5.102402 16.597256 0.119536 H 2.438518 3.011854 17.469607 0.130244 H 0.257123 2.372293 17.243609 0.096026 H 0.204592 0.912854 20.909289 0.096476 H 2.413635 1.724279 21.243765 0.123584 C 0.619306 7.178863 29.153678 0.368979 C 0.109208 6.150493 31.101776 0.391665 C 0.598571 4.961529 29.289276 0.378714 C 0.844634 8.466437 28.385286 0.058588 C 1.192994 8.449533 27.097100 -0.163396 C 1.474999 9.706115 26.464307 0.104301 C 1.003608 10.850000 28.299407 0.086891 C 0.693955 9.680758 29.027119 -0.153243 C 13.536265 6.288548 32.466801 0.051182 C 13.471293 7.488782 33.113154 -0.145097 C 13.019255 7.564853 34.442019 0.109642 C 12.646012 5.355972 34.496258 0.087537 C 13.086991 5.206648 33.244232 -0.149909 C 0.796251 3.654233 28.629363 0.046668 C 0.724367 2.476539 29.352555 -0.142868 C 0.982872 1.265035 28.683603 0.107155 C 1.371321 2.369475 26.690305 0.084904 C 1.090698 3.611971 27.241739 -0.148483 C 12.885164 11.340236 20.769170 0.368298 C 12.843693 10.297780 18.739713 0.380478 C 10.977480 11.252895 19.544264 0.372181 C 13.612296 11.779758 21.975997 0.070888 C 12.937694 12.393963 23.015585 -0.150426 C 13.635796 12.709517 24.181733 0.072367 C 1.788800 11.909361 23.295822 0.089541 C 1.152905 11.548728 22.134195 -0.145414 C 13.580501 9.638496 17.654925 0.069106 C 1.125257 9.615957 17.600685 -0.134211 C 1.788800 9.038380 16.606296 0.099351 C 13.660679 8.353739 15.657107 0.093253 C 12.954283 8.990483 16.628896 -0.135520 C 9.564687 11.638886 19.390585 0.060734 C 8.910821 11.475474 18.183759 -0.134334 C 7.614149 11.900909 18.039120 0.090545 C 7.568531 12.746144 20.217736 0.082335 C 8.908057 12.258725 20.416614 -0.141873 C 13.204494 6.908387 6.553927 0.368985 C 13.714592 7.936757 8.502026 0.391656 C 13.225229 9.125721 6.689526 0.378720 C 12.979166 5.620813 5.785536 0.058580 C 12.630806 5.637717 4.497350 -0.163396 C 12.348801 4.381135 3.864557 0.104308 C 12.820192 3.237250 5.699657 0.086891 C 13.129845 4.406492 6.427369 -0.153255 C 0.287535 7.798702 9.867051 0.051200 C 0.352507 6.598468 10.513404 -0.145097 C 0.804545 6.522397 11.842269 0.109638 C 1.177788 8.731278 11.896508 0.087533 C 0.736809 8.880602 10.644482 -0.149901 C 13.027549 10.433017 6.029613 0.046657 C 13.099433 11.610711 6.752805 -0.142873 C 12.840928 12.822215 6.083853 0.107154 C 12.452479 11.717775 4.090555 0.084912 C 12.733102 10.475279 4.641989 -0.148477 C 0.938636 2.747014 43.368920 0.368300 C 0.980107 3.789470 41.339463 0.380478 C 2.846320 2.834355 42.144014 0.372183 C 0.211504 2.307492 44.575747 0.070886 C 0.886106 1.693287 0.415835 -0.150428 C 0.188004 1.377733 1.581983 0.072368 C 12.035000 2.177889 0.696072 0.089541 C 12.670895 2.538522 44.733945 -0.145417 C 0.243299 4.448754 40.254675 0.069110 C 12.698543 4.471293 40.200435 -0.134208 C 12.035000 5.048870 39.206046 0.099350 C 0.163121 5.733511 38.256857 0.093245 C 0.869517 5.096767 39.228646 -0.135524 C 4.259113 2.448364 41.990336 0.060738 C 4.912979 2.611776 40.783509 -0.134336 C 6.209651 2.186341 40.638870 0.090540 C 6.255270 1.341106 42.817486 0.082333 C 4.915743 1.828525 43.016364 -0.141872 C 7.531206 20.995637 38.645573 0.368983 C 7.021108 22.024007 36.697474 0.391656 C 7.510471 23.212971 38.509974 0.378721 C 7.756534 19.708063 39.413964 0.058584 C 8.104894 19.724967 40.702150 -0.163393 C 8.386899 18.468385 41.334943 0.104306 C 7.915508 17.324500 39.499843 0.086894 C 7.605855 18.493742 38.772131 -0.153252 C 6.624365 21.885952 35.332449 0.051192 C 6.559393 20.685718 34.686096 -0.145100 C 6.107355 20.609647 33.357231 0.109633 C 5.734112 22.818528 33.302992 0.087530 C 6.175091 22.967852 34.555018 -0.149908 C 7.708151 24.520267 39.169887 0.046660 C 7.636267 25.697961 38.446695 -0.142869 C 7.894772 26.909465 39.115647 0.107156 C 8.283221 25.805025 41.108945 0.084911 C 8.002598 24.562529 40.557511 -0.148481 C 5.973264 16.834264 1.830580 0.368296 C 5.931793 17.876720 3.860037 0.380473 C 4.065580 16.921605 3.055486 0.372178 C 6.700396 16.394742 0.623753 0.070888 C 6.025794 15.780537 44.783665 -0.150435 C 6.723896 15.464983 43.617517 0.072359 C 8.700700 16.265139 44.503428 0.089535 C 8.064805 16.625772 0.465555 -0.145415 C 6.668601 18.536004 4.944825 0.069106 C 8.037157 18.558543 4.999065 -0.134213 C 8.700700 19.136120 5.993454 0.099348 C 6.748779 19.820761 6.942643 0.093243 C 6.042383 19.184017 5.970854 -0.135528 C 2.652787 16.535614 3.209164 0.060735 C 1.998921 16.699026 4.415991 -0.134338 C 0.702249 16.273591 4.560630 0.090534 C 0.656631 15.428356 2.382014 0.082328 C 1.996157 15.915775 2.183136 -0.141880 C 6.292594 21.266113 16.045822 0.368975 C 6.802692 20.237743 14.097724 0.391663 C 6.313329 19.048779 15.910224 0.378712 C 6.067266 22.553687 16.814214 0.058588 C 5.718906 22.536783 18.102400 -0.163402 C 5.436901 23.793365 18.735193 0.104302 C 5.908292 24.937250 16.900093 0.086888 C 6.217945 23.768008 16.172381 -0.153246 C 7.199435 20.375798 12.732699 0.051179 C 7.264407 21.576032 12.086346 -0.145100 C 7.716445 21.652103 10.757481 0.109641 C 8.089688 19.443222 10.703242 0.087537 C 7.648709 19.293898 11.955268 -0.149911 C 6.115649 17.741483 16.570137 0.046670 C 6.187533 16.563789 15.846945 -0.142864 C 5.929028 15.352285 16.515897 0.107155 C 5.540579 16.456725 18.509195 0.084904 C 5.821202 17.699221 17.957761 -0.148479 C 7.850536 25.427486 24.430330 0.368303 C 7.892007 24.385030 26.459787 0.380484 C 9.758220 25.340145 25.655236 0.372187 C 7.123404 25.867008 23.223503 0.070888 C 7.798006 26.481213 22.183915 -0.150425 C 7.099904 26.796767 21.017768 0.072368 C 5.123100 25.996611 21.903678 0.089543 C 5.758995 25.635978 23.065305 -0.145413 C 7.155199 23.725746 27.544575 0.069105 C 5.786643 23.703207 27.598815 -0.134209 C 5.123100 23.125630 28.593204 0.099348 C 7.075021 22.440989 29.542393 0.093248 C 7.781417 23.077733 28.570604 -0.135524 C 11.171013 25.726136 25.808914 0.060738 C 11.824879 25.562724 27.015741 -0.134333 C 13.121551 25.988159 27.160380 0.090546 C 13.167169 26.833394 24.981764 0.082336 C 11.827643 26.345975 24.782886 -0.141871 C 13.204494 20.995637 16.045822 0.368975 C 13.714592 22.024007 14.097724 0.391663 C 13.225229 23.212971 15.910224 0.378712 C 12.979166 19.708063 16.814214 0.058588 C 12.630806 19.724967 18.102400 -0.163401 C 12.348801 18.468385 18.735193 0.104302 C 12.820192 17.324500 16.900093 0.086888 C 13.129845 18.493742 16.172381 -0.153247 C 0.287535 21.885952 12.732699 0.051179 C 0.352507 20.685718 12.086346 -0.145100 C 0.804545 20.609647 10.757481 0.109640 C 1.177788 22.818528 10.703242 0.087537 C 0.736809 22.967852 11.955268 -0.149911 C 13.027549 24.520267 16.570137 0.046670 C 13.099433 25.697961 15.846945 -0.142865 C 12.840928 26.909465 16.515897 0.107155 C 12.452479 25.805025 18.509195 0.084904 C 12.733102 24.562529 17.957761 -0.148478 C 0.938636 16.834264 24.430330 0.368303 C 0.980107 17.876720 26.459787 0.380484 C 2.846320 16.921605 25.655236 0.372187 C 0.211504 16.394742 23.223503 0.070889 C 0.886106 15.780537 22.183915 -0.150425 C 0.188004 15.464983 21.017768 0.072368 C 12.035000 16.265139 21.903678 0.089543 C 12.670895 16.625772 23.065305 -0.145413 C 0.243299 18.536004 27.544575 0.069105 C 12.698543 18.558543 27.598815 -0.134209 C 12.035000 19.136120 28.593204 0.099348 C 0.163121 19.820761 29.542393 0.093248 C 0.869517 19.184017 28.570604 -0.135524 C 4.259113 16.535614 25.808914 0.060738 C 4.912979 16.699026 27.015741 -0.134333 C 6.209651 16.273591 27.160380 0.090546 C 6.255270 15.428356 24.981764 0.082336 C 4.915743 15.915775 24.782886 -0.141871 C 0.619306 21.266113 38.645573 0.368983 C 0.109208 20.237743 36.697474 0.391656 C 0.598571 19.048779 38.509974 0.378721 C 0.844634 22.553687 39.413964 0.058584 C 1.192994 22.536783 40.702150 -0.163394 C 1.474999 23.793365 41.334943 0.104306 C 1.003608 24.937250 39.499843 0.086894 C 0.693955 23.768008 38.772131 -0.153252 C 13.536265 20.375798 35.332449 0.051192 C 13.471293 21.576032 34.686096 -0.145100 C 13.019255 21.652103 33.357231 0.109633 C 12.646012 19.443222 33.302992 0.087531 C 13.086991 19.293898 34.555018 -0.149908 C 0.796251 17.741483 39.169887 0.046660 C 0.724367 16.563789 38.446695 -0.142869 C 0.982872 15.352285 39.115647 0.107156 C 1.371321 16.456725 41.108945 0.084911 C 1.090698 17.699221 40.557511 -0.148481 C 12.885164 25.427486 1.830580 0.368295 C 12.843693 24.385030 3.860037 0.380472 C 10.977480 25.340145 3.055486 0.372178 C 13.612296 25.867008 0.623753 0.070887 C 12.937694 26.481213 44.783665 -0.150435 C 13.635796 26.796767 43.617517 0.072359 C 1.788800 25.996611 44.503428 0.089534 C 1.152905 25.635978 0.465555 -0.145415 C 13.580501 23.725746 4.944825 0.069107 C 1.125257 23.703207 4.999065 -0.134214 C 1.788800 23.125630 5.993454 0.099348 C 13.660679 22.440989 6.942643 0.093243 C 12.954283 23.077733 5.970854 -0.135528 C 9.564687 25.726136 3.209164 0.060735 C 8.910821 25.562724 4.415991 -0.134338 C 7.614149 25.988159 4.560630 0.090534 C 7.568531 26.833394 2.382014 0.082327 C 8.908057 26.345975 2.183136 -0.141880 C 6.292594 7.178863 6.553927 0.368985 C 6.802692 6.150493 8.502026 0.391655 C 6.313329 4.961529 6.689526 0.378720 C 6.067266 8.466437 5.785536 0.058580 C 5.718906 8.449533 4.497350 -0.163396 C 5.436901 9.706115 3.864557 0.104308 C 5.908292 10.850000 5.699657 0.086892 C 6.217945 9.680758 6.427369 -0.153254 C 7.199435 6.288548 9.867051 0.051199 C 7.264407 7.488782 10.513404 -0.145098 C 7.716445 7.564853 11.842269 0.109637 C 8.089688 5.355972 11.896508 0.087533 C 7.648709 5.206648 10.644482 -0.149901 C 6.115649 3.654233 6.029613 0.046657 C 6.187533 2.476539 6.752805 -0.142872 C 5.929028 1.265035 6.083853 0.107154 C 5.540579 2.369475 4.090555 0.084912 C 5.821202 3.611971 4.641989 -0.148476 C 7.850536 11.340236 43.368920 0.368300 C 7.892007 10.297780 41.339463 0.380479 C 9.758220 11.252895 42.144014 0.372183 C 7.123404 11.779758 44.575747 0.070887 C 7.798006 12.393963 0.415835 -0.150427 C 7.099904 12.709517 1.581983 0.072368 C 5.123100 11.909361 0.696072 0.089541 C 5.758995 11.548728 44.733945 -0.145417 C 7.155199 9.638496 40.254675 0.069110 C 5.786643 9.615957 40.200435 -0.134208 C 5.123100 9.038380 39.206046 0.099350 C 7.075021 8.353739 38.256857 0.093245 C 7.781417 8.990483 39.228646 -0.135524 C 11.171013 11.638886 41.990336 0.060738 C 11.824879 11.475474 40.783509 -0.134336 C 13.121551 11.900909 40.638870 0.090540 C 13.167169 12.746144 42.817486 0.082334 C 11.827643 12.258725 43.016364 -0.141871 C 7.531206 6.908387 29.153678 0.368979 C 7.021108 7.936757 31.101776 0.391665 C 7.510471 9.125721 29.289276 0.378714 C 7.756534 5.620813 28.385286 0.058588 C 8.104894 5.637717 27.097100 -0.163397 C 8.386899 4.381135 26.464307 0.104302 C 7.915508 3.237250 28.299407 0.086891 C 7.605855 4.406492 29.027119 -0.153243 C 6.624365 7.798702 32.466801 0.051182 C 6.559393 6.598468 33.113154 -0.145097 C 6.107355 6.522397 34.442019 0.109642 C 5.734112 8.731278 34.496258 0.087537 C 6.175091 8.880602 33.244232 -0.149909 C 7.708151 10.433017 28.629363 0.046668 C 7.636267 11.610711 29.352555 -0.142869 C 7.894772 12.822215 28.683603 0.107155 C 8.283221 11.717775 26.690305 0.084904 C 8.002598 10.475279 27.241739 -0.148483 C 5.973264 2.747014 20.769170 0.368299 C 5.931793 3.789470 18.739713 0.380477 C 4.065580 2.834355 19.544264 0.372181 C 6.700396 2.307492 21.975997 0.070888 C 6.025794 1.693287 23.015585 -0.150426 C 6.723896 1.377733 24.181733 0.072367 C 8.700700 2.177889 23.295822 0.089541 C 8.064805 2.538522 22.134195 -0.145414 C 6.668601 4.448754 17.654925 0.069106 C 8.037157 4.471293 17.600685 -0.134211 C 8.700700 5.048870 16.606296 0.099351 C 6.748779 5.733511 15.657107 0.093253 C 6.042383 5.096767 16.628896 -0.135520 C 2.652787 2.448364 19.390585 0.060734 C 1.998921 2.611776 18.183759 -0.134334 C 0.702249 2.186341 18.039120 0.090545 C 0.656631 1.341106 20.217736 0.082335 C 1.996157 1.828525 20.416614 -0.141873 I 4.504762 12.363534 25.929597 -0.469500 I 0.741232 14.432106 27.416661 -0.438674 I 9.304247 5.496000 36.570915 -0.468857 I 11.505411 9.175308 37.537281 -0.458911 I 2.809964 28.006862 24.225124 -0.449259 I 2.928710 26.214118 28.313871 -0.464407 I 9.319038 1.723716 3.329847 -0.469532 I 13.082568 27.829644 4.816911 -0.438721 I 4.519553 8.591250 13.971165 -0.468852 I 2.318389 4.911942 14.937531 -0.458866 I 11.013836 14.254888 1.625374 -0.449291 I 10.895090 16.047632 5.714121 -0.464421 I 11.416662 15.810966 41.869653 -0.469520 I 7.653132 13.742394 40.382589 -0.438725 I 2.392347 22.678500 31.228335 -0.468828 I 4.593511 18.999192 30.261969 -0.458868 I 9.721864 0.167638 43.574126 -0.449249 I 9.840610 1.960382 39.485379 -0.464417 I 2.407138 26.450784 19.269903 -0.469510 I 6.170668 0.344856 17.782839 -0.438678 I 11.431453 19.583250 8.628585 -0.468856 I 9.230289 23.262558 7.662219 -0.458910 I 4.101936 13.919612 20.974376 -0.449254 I 3.983190 12.126868 16.885629 -0.464405 I 9.319038 15.810966 19.269903 -0.469510 I 13.082568 13.742394 17.782839 -0.438678 I 4.519553 22.678500 8.628585 -0.468862 I 2.318389 18.999192 7.662219 -0.458911 I 11.013836 0.167638 20.974376 -0.449255 I 10.895090 1.960382 16.885629 -0.464405 I 4.504762 26.450784 41.869653 -0.469521 I 0.741232 0.344856 40.382589 -0.438728 I 9.304247 19.583250 31.228335 -0.468828 I 11.505411 23.262558 30.261969 -0.458867 I 2.809964 13.919612 43.574126 -0.449248 I 2.928710 12.126868 39.485379 -0.464418 I 2.407138 12.363534 3.329847 -0.469524 I 6.170668 14.432106 4.816911 -0.438714 I 11.431453 5.496000 13.971165 -0.468853 I 9.230289 9.175308 14.937531 -0.458869 I 4.101936 28.006862 1.625374 -0.449285 I 3.983190 26.214118 5.714121 -0.464412 I 11.416662 1.723716 25.929597 -0.469500 I 7.653132 27.829644 27.416661 -0.438674 I 2.392347 8.591250 36.570915 -0.468857 I 4.593511 4.911942 37.537281 -0.458910 I 9.721864 14.254888 24.225124 -0.449260 I 9.840610 16.047632 28.313871 -0.464407 N 0.294447 7.325370 30.445479 -0.399163 N 0.247446 4.984069 30.572942 -0.380654 N 0.816987 6.063152 28.512749 -0.387022 N 1.390674 10.827460 27.033821 -0.147799 N 12.587952 6.539301 35.081140 -0.147158 N 1.299437 1.163607 27.381857 -0.154668 N 13.550089 10.683770 19.833541 -0.391789 N 11.529049 10.511906 18.586034 -0.364564 N 11.573285 11.652973 20.692331 -0.387041 N 1.148758 12.427772 24.321851 -0.170064 N 1.163964 8.424175 15.620947 -0.164803 N 6.967195 12.574279 19.001870 -0.174853 N 13.529353 6.761880 7.845729 -0.399170 N 13.576354 9.103181 7.973192 -0.380658 N 13.006813 8.024098 5.912999 -0.387001 N 12.433126 3.259790 4.434071 -0.147793 N 1.235848 7.547949 12.481390 -0.147174 N 12.524363 12.923643 4.782107 -0.154660 N 0.273711 3.403480 42.433291 -0.391795 N 2.294751 3.575344 41.185784 -0.364576 N 2.250515 2.434277 43.292081 -0.387042 N 12.675042 1.659478 1.722101 -0.170066 N 12.659836 5.663074 38.220697 -0.164813 N 6.856605 1.512971 41.601620 -0.174857 N 7.206347 20.849130 37.353771 -0.399169 N 7.159346 23.190431 37.226308 -0.380657 N 7.728887 22.111348 39.286501 -0.387007 N 8.302574 17.347040 40.765429 -0.147790 N 5.676052 21.635199 32.718110 -0.147176 N 8.211337 27.010893 40.417393 -0.154659 N 6.638189 17.490730 2.766209 -0.391797 N 4.617149 17.662594 4.013716 -0.364572 N 4.661385 16.521527 1.907419 -0.387053 N 8.060658 15.746728 43.477399 -0.170073 N 8.075864 19.750324 6.978803 -0.164813 N 0.055295 15.600221 3.597880 -0.174857 N 6.617453 21.412620 14.754021 -0.399160 N 6.664454 19.071319 14.626558 -0.380651 N 6.094913 20.150402 16.686751 -0.387019 N 5.521226 24.914710 18.165679 -0.147800 N 8.147748 20.626551 10.118360 -0.147155 N 5.612463 15.250857 17.817643 -0.154670 N 7.185611 24.771020 25.365959 -0.391789 N 9.206651 24.599156 26.613466 -0.364568 N 9.162415 25.740223 24.507169 -0.387040 N 5.763142 26.515022 20.877649 -0.170061 N 5.747936 22.511425 29.578553 -0.164804 N 13.768505 26.661529 26.197630 -0.174853 N 13.529353 20.849130 14.754021 -0.399160 N 13.576354 23.190431 14.626558 -0.380652 N 13.006813 22.111348 16.686751 -0.387019 N 12.433126 17.347040 18.165679 -0.147801 N 1.235848 21.635199 10.118360 -0.147155 N 12.524363 27.010893 17.817643 -0.154670 N 0.273711 17.490730 25.365959 -0.391789 N 2.294751 17.662594 26.613466 -0.364568 N 2.250515 16.521527 24.507169 -0.387040 N 12.675042 15.746728 20.877649 -0.170061 N 12.659836 19.750324 29.578553 -0.164804 N 6.856605 15.600221 26.197630 -0.174853 N 0.294447 21.412620 37.353771 -0.399169 N 0.247446 19.071319 37.226308 -0.380657 N 0.816987 20.150402 39.286501 -0.387007 N 1.390674 24.914710 40.765429 -0.147790 N 12.587952 20.626551 32.718110 -0.147176 N 1.299437 15.250857 40.417393 -0.154659 N 13.550089 24.771020 2.766209 -0.391797 N 11.529049 24.599156 4.013716 -0.364573 N 11.573285 25.740223 1.907419 -0.387053 N 1.148758 26.515022 43.477399 -0.170073 N 1.163964 22.511425 6.978803 -0.164813 N 6.967195 26.661529 3.597880 -0.174857 N 6.617453 7.325370 7.845729 -0.399170 N 6.664454 4.984069 7.973192 -0.380657 N 6.094913 6.063152 5.912999 -0.387001 N 5.521226 10.827460 4.434071 -0.147793 N 8.147748 6.539301 12.481390 -0.147174 N 5.612463 1.163607 4.782107 -0.154660 N 7.185611 10.683770 42.433291 -0.391795 N 9.206651 10.511906 41.185784 -0.364576 N 9.162415 11.652973 43.292081 -0.387042 N 5.763142 12.427772 1.722101 -0.170066 N 5.747936 8.424175 38.220697 -0.164812 N 13.768505 12.574279 41.601620 -0.174858 N 7.206347 6.761880 30.445479 -0.399162 N 7.159346 9.103181 30.572942 -0.380654 N 7.728887 8.024098 28.512749 -0.387022 N 8.302574 3.259790 27.033821 -0.147799 N 5.676052 7.547949 35.081140 -0.147158 N 8.211337 12.923643 27.381857 -0.154668 N 6.638189 3.403480 19.833541 -0.391789 N 4.617149 3.575344 18.586034 -0.364564 N 4.661385 2.434277 20.692331 -0.387041 N 8.060658 1.659478 24.321851 -0.170064 N 8.075864 5.663074 15.620947 -0.164803 N 0.055295 1.512971 19.001870 -0.174853 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 1.999751 12.605835 26.165087 0.447535 131.994190 0.32812575E+04 0.12082021E+06 21.163285 18.674119 0.327878 1.856354 0.998526 59.972052 179.317523 0.417384 0.398539 -1.138653 0.012945 0.015345 -0.002189 0.020195 0.011586 -0.019419 -0.012364 -0.009822 0.027668 -0.022355 -0.008247 0.030602 24.255800 22.244453 1.813447 2.940610 26.266876 -5.352978 24.256071 -0.000004 2 Zn 11.531261 6.722436 36.862904 0.453408 141.029667 0.32949676E+04 0.12136522E+06 22.087761 18.724431 0.333591 1.859196 0.998344 59.747394 178.260812 0.416740 0.399022 -1.139118 -0.007385 0.006397 0.010483 0.014330 0.027880 -0.029411 -0.001946 -0.001953 0.000307 -0.039862 -0.001408 0.041270 26.792078 25.127573 -3.285310 -0.189808 21.046439 -2.101842 34.202221 -0.000004 3 Zn 1.761429 27.553252 26.515383 0.465722 139.940040 0.31945836E+04 0.11693359E+06 22.069718 18.490863 0.293703 1.849913 0.998299 59.599124 178.119725 0.416917 0.401357 -1.135779 0.002146 0.007389 -0.016453 0.018164 -0.015425 -0.014503 -0.015774 0.004352 0.068646 -0.034953 0.004126 0.030827 26.655395 31.851800 0.308033 -0.287102 27.463604 3.640810 20.650781 0.000000 4 Zn 11.824049 1.481415 3.565337 0.447537 131.993045 0.32812271E+04 0.12081880E+06 21.163146 18.674022 0.327884 1.856357 0.998526 59.971820 179.316616 0.417385 0.398539 -1.138653 -0.012948 -0.015350 -0.002193 0.020201 0.011595 0.019418 0.012371 -0.009835 0.027653 -0.022359 -0.008249 0.030608 24.255622 22.244278 1.813444 -2.940560 26.266724 5.352973 24.255865 -0.000000 5 Zn 2.292539 7.364814 14.263154 0.453417 141.029384 0.32949577E+04 0.12136475E+06 22.087741 18.724412 0.333584 1.859195 0.998344 59.747263 178.260250 0.416740 0.399023 -1.139118 0.007384 -0.006403 0.010473 0.014325 0.027875 0.029387 0.001953 -0.001985 0.000292 -0.039842 -0.001407 0.041249 26.792057 25.127515 -3.285342 0.189781 21.046427 2.101824 34.202228 0.000001 6 Zn 12.062371 14.708498 3.915633 0.465723 139.938732 0.31945456E+04 0.11693181E+06 22.069559 18.490731 0.293723 1.849921 0.998298 59.598810 178.118284 0.416919 0.401357 -1.135780 -0.002146 -0.007384 -0.016456 0.018164 -0.015435 0.014505 0.015770 0.004343 0.068625 -0.034957 0.004138 0.030819 26.655218 31.851655 0.308060 0.287080 27.463404 -3.640808 20.650594 -0.000000 7 Zn 8.911651 15.568665 41.634163 0.447538 131.993050 0.32812191E+04 0.12081844E+06 21.163173 18.674014 0.327877 1.856356 0.998526 59.971725 179.316331 0.417385 0.398540 -1.138653 0.012947 -0.015353 0.002196 0.020203 -0.011596 0.019427 -0.012372 -0.009831 0.027629 -0.022364 -0.008250 0.030614 24.255683 22.244341 -1.813441 -2.940604 26.266717 -5.352976 24.255990 0.000001 8 Zn 4.619361 21.452064 30.936346 0.453415 141.029561 0.32949670E+04 0.12136514E+06 22.087737 18.724424 0.333588 1.859196 0.998344 59.747335 178.260292 0.416741 0.399022 -1.139118 -0.007383 -0.006400 -0.010471 0.014322 -0.027878 0.029386 -0.001953 -0.001988 0.000289 -0.039844 -0.001406 0.041250 26.792014 25.127482 3.285325 0.189771 21.046438 -2.101817 34.202121 0.000006 9 Zn 8.673329 0.621248 41.283867 0.465720 139.940029 0.31945835E+04 0.11693358E+06 22.069704 18.490851 0.293715 1.849916 0.998299 59.599156 178.119791 0.416918 0.401357 -1.135780 0.002145 -0.007384 0.016452 0.018160 0.015435 0.014502 -0.015769 0.004345 0.068622 -0.034956 0.004139 0.030816 26.655388 31.851814 -0.308035 0.287123 27.463566 3.640833 20.650783 0.000002 10 Zn 4.912149 26.693085 19.034413 0.447535 131.994051 0.32812525E+04 0.12081997E+06 21.163269 18.674103 0.327879 1.856354 0.998526 59.972012 179.317342 0.417384 0.398539 -1.138653 -0.012946 0.015345 0.002188 0.020196 -0.011585 -0.019414 0.012363 -0.009825 0.027681 -0.022353 -0.008246 0.030598 24.255780 22.244411 -1.813450 2.940596 26.267038 5.352945 24.255892 -0.000002 11 Zn 9.204439 20.809686 8.336596 0.453407 141.029726 0.32949667E+04 0.12136517E+06 22.087770 18.724427 0.333596 1.859197 0.998344 59.747365 178.260638 0.416741 0.399022 -1.139118 0.007385 0.006396 -0.010484 0.014331 -0.027881 -0.029411 0.001945 -0.001949 0.000317 -0.039863 -0.001407 0.041270 26.792101 25.127565 3.285318 -0.189807 21.046476 2.101855 34.202261 -0.000005 12 Zn 5.150471 13.466002 18.684117 0.465722 139.939856 0.31945773E+04 0.11693331E+06 22.069706 18.490849 0.293701 1.849913 0.998299 59.599056 178.119482 0.416917 0.401358 -1.135779 -0.002145 0.007389 0.016458 0.018167 0.015425 -0.014508 0.015775 0.004351 0.068654 -0.034956 0.004125 0.030832 26.655394 31.851833 -0.308033 -0.287078 27.463622 -3.640799 20.650727 -0.000001 13 Zn 11.824049 15.568665 19.034413 0.447535 131.994068 0.32812529E+04 0.12081999E+06 21.163271 18.674104 0.327879 1.856354 0.998526 59.972016 179.317358 0.417384 0.398539 -1.138653 -0.012946 -0.015345 0.002188 0.020195 0.011585 -0.019414 -0.012363 -0.009825 0.027681 -0.022353 -0.008246 0.030598 24.255783 22.244413 1.813451 2.940595 26.267041 -5.352948 24.255896 -0.000002 14 Zn 2.292539 21.452064 8.336596 0.453408 141.029651 0.32949639E+04 0.12136503E+06 22.087755 18.724413 0.333598 1.859198 0.998344 59.747351 178.260539 0.416741 0.399022 -1.139118 0.007385 -0.006397 -0.010484 0.014331 0.027880 -0.029411 -0.001945 -0.001950 0.000318 -0.039862 -0.001407 0.041269 26.792086 25.127547 -3.285318 -0.189801 21.046461 -2.101861 34.202248 -0.000005 15 Zn 12.062371 0.621248 18.684117 0.465722 139.939807 0.31945760E+04 0.11693324E+06 22.069700 18.490846 0.293702 1.849913 0.998299 59.599044 178.119433 0.416917 0.401358 -1.135779 -0.002145 -0.007389 0.016458 0.018167 -0.015425 -0.014508 -0.015775 0.004351 0.068653 -0.034956 0.004125 0.030832 26.655387 31.851826 0.308035 -0.287077 27.463613 3.640797 20.650721 -0.000002 16 Zn 1.999751 26.693085 41.634163 0.447539 131.993041 0.32812187E+04 0.12081842E+06 21.163169 18.674010 0.327877 1.856356 0.998526 59.971725 179.316315 0.417385 0.398539 -1.138653 0.012947 0.015352 0.002196 0.020203 0.011596 0.019427 0.012372 -0.009831 0.027628 -0.022363 -0.008251 0.030614 24.255679 22.244335 1.813441 -2.940603 26.266711 5.352976 24.255991 0.000001 17 Zn 11.531261 20.809686 30.936346 0.453415 141.029570 0.32949679E+04 0.12136518E+06 22.087738 18.724427 0.333588 1.859196 0.998344 59.747339 178.260309 0.416741 0.399022 -1.139118 -0.007383 0.006400 -0.010471 0.014322 0.027878 0.029386 0.001953 -0.001988 0.000289 -0.039843 -0.001406 0.041250 26.792014 25.127482 -3.285323 0.189776 21.046440 2.101815 34.202119 0.000006 18 Zn 1.761429 13.466002 41.283867 0.465720 139.940023 0.31945830E+04 0.11693356E+06 22.069705 18.490851 0.293714 1.849916 0.998299 59.599150 178.119777 0.416918 0.401357 -1.135780 0.002145 0.007384 0.016452 0.018160 -0.015435 0.014503 0.015769 0.004345 0.068623 -0.034956 0.004139 0.030817 26.655389 31.851814 0.308036 0.287124 27.463571 -3.640833 20.650783 0.000002 19 Zn 4.912149 12.605835 3.565337 0.447535 131.993295 0.32812349E+04 0.12081917E+06 21.163181 18.674051 0.327882 1.856356 0.998526 59.971881 179.316922 0.417385 0.398539 -1.138653 -0.012948 0.015350 -0.002193 0.020201 -0.011595 0.019418 -0.012371 -0.009835 0.027654 -0.022359 -0.008249 0.030609 24.255664 22.244315 -1.813447 -2.940562 26.266773 -5.352983 24.255904 -0.000000 20 Zn 9.204439 6.722436 14.263154 0.453417 141.029286 0.32949551E+04 0.12136463E+06 22.087731 18.724404 0.333584 1.859195 0.998344 59.747239 178.260149 0.416741 0.399023 -1.139118 0.007384 0.006403 0.010473 0.014325 -0.027875 0.029387 -0.001953 -0.001986 0.000291 -0.039842 -0.001407 0.041249 26.792044 25.127500 3.285340 0.189786 21.046419 -2.101823 34.202213 0.000001 21 Zn 5.150471 27.553252 3.915633 0.465723 139.938950 0.31945514E+04 0.11693208E+06 22.069581 18.490747 0.293723 1.849921 0.998299 59.598867 178.118513 0.416919 0.401357 -1.135780 -0.002146 0.007385 -0.016456 0.018165 0.015435 0.014505 -0.015771 0.004344 0.068626 -0.034958 0.004139 0.030819 26.655249 31.851701 -0.308062 0.287079 27.463428 3.640814 20.650616 -0.000000 22 Zn 8.911651 1.481415 26.165087 0.447535 131.994173 0.32812570E+04 0.12082018E+06 21.163283 18.674117 0.327878 1.856354 0.998526 59.972047 179.317503 0.417384 0.398539 -1.138653 0.012945 -0.015345 -0.002189 0.020195 -0.011586 -0.019419 0.012364 -0.009822 0.027667 -0.022355 -0.008247 0.030602 24.255798 22.244451 -1.813447 2.940609 26.266874 5.352978 24.256070 -0.000004 23 Zn 4.619361 7.364814 36.862904 0.453408 141.029748 0.32949694E+04 0.12136531E+06 22.087768 18.724435 0.333591 1.859196 0.998344 59.747415 178.260888 0.416740 0.399022 -1.139118 -0.007385 -0.006396 0.010483 0.014330 -0.027880 -0.029411 0.001947 -0.001952 0.000307 -0.039862 -0.001408 0.041270 26.792087 25.127583 3.285312 -0.189805 21.046444 2.101843 34.202235 -0.000004 24 Zn 8.673329 14.708498 26.515383 0.465722 139.940020 0.31945833E+04 0.11693358E+06 22.069716 18.490862 0.293703 1.849913 0.998299 59.599122 178.119716 0.416917 0.401357 -1.135779 0.002146 -0.007389 -0.016453 0.018164 0.015425 -0.014503 0.015774 0.004352 0.068646 -0.034953 0.004126 0.030827 26.655391 31.851793 -0.308031 -0.287101 27.463601 -3.640810 20.650779 0.000000 25 H 1.249672 7.649377 26.622505 0.132022 1.113318 0.80250208E+01 0.77327657E+02 1.645074 1.559535 -1.082424 2.370582 0.998185 3.205280 8.343238 0.559297 1.136515 -0.744607 0.001541 -0.030774 -0.022514 0.038162 -0.000275 -0.006021 0.013951 -0.009572 0.041396 -0.014352 -0.008386 0.022738 1.654254 1.298022 -0.007807 -0.051038 2.088608 0.218352 1.576131 -0.000013 26 H 1.739034 9.694845 25.573877 0.085046 1.395171 0.10301497E+02 0.10668507E+03 2.004325 1.833761 -0.952418 2.417266 0.997821 3.565156 9.929496 0.483155 1.224098 -0.723879 0.012492 -0.002219 -0.044517 0.046290 0.000146 -0.006704 0.008172 -0.029161 0.036239 -0.022044 0.002698 0.019347 2.080111 1.592283 0.043275 -0.333026 1.730159 -0.283547 2.917889 -0.000012 27 H 0.933107 11.672695 28.728802 0.091494 1.632339 0.12660285E+02 0.13959499E+03 2.315114 2.101040 -1.285680 2.255601 0.994851 3.966351 11.820942 0.424838 1.307544 -0.704156 -0.003851 0.035269 0.029300 0.046014 0.002876 -0.010510 0.006240 -0.005076 0.062721 -0.018088 -0.006658 0.024746 2.384336 1.722510 -0.047256 -0.067907 3.343196 0.429534 2.087302 -0.000007 28 H 0.396743 9.725837 29.903989 0.137692 1.065619 0.75347152E+01 0.71577120E+02 1.608307 1.518940 -1.055425 2.388683 0.998550 3.146412 8.172614 0.561504 1.148275 -0.741560 -0.013929 0.008735 0.035780 0.039377 -0.003713 -0.007530 0.016019 -0.008723 0.026591 -0.013260 -0.009898 0.023158 1.633418 1.355035 0.032919 -0.264181 1.471767 -0.116941 2.073452 -0.000007 29 H 13.727033 8.266398 32.670199 0.128390 1.164373 0.85501836E+01 0.84498315E+02 1.767559 1.666631 -1.034774 2.392488 0.998520 3.326449 9.043557 0.508743 1.218245 -0.724913 0.009097 0.034447 -0.012043 0.037608 0.002390 -0.002911 -0.000115 -0.032272 -0.036340 -0.014226 -0.008146 0.022372 1.801226 1.473100 0.197387 -0.204530 1.972195 -0.335698 1.958383 -0.000007 30 H 13.033079 8.390366 34.875934 0.093003 1.612480 0.12245288E+02 0.13445832E+03 2.328349 2.088061 -1.336899 2.235732 0.993337 4.025902 12.137678 0.417771 1.335207 -0.697565 0.007894 0.041924 0.017547 0.046129 0.011760 -0.001089 -0.006132 -0.030284 0.005991 -0.020214 -0.000037 0.020252 2.454914 1.798382 -0.017824 -0.089916 2.979771 0.797079 2.586589 -0.000006 31 H 12.369536 4.603713 34.966333 0.100820 1.489485 0.10996062E+02 0.11589864E+03 2.124753 1.920766 -0.985147 2.414244 0.997754 3.508451 9.899005 0.461872 1.258180 -0.718010 -0.008758 -0.042647 0.020727 0.048219 0.000435 -0.003434 -0.000517 -0.046329 0.008520 -0.025011 0.003246 0.021765 2.241998 1.774914 0.349544 -0.348743 2.459148 -0.679095 2.491934 -0.000005 32 H 13.096668 4.352960 32.869076 0.123566 1.145131 0.83301631E+01 0.81028834E+02 1.681412 1.592387 -1.066639 2.373729 0.997926 3.236972 8.468474 0.551627 1.141497 -0.743716 -0.002420 -0.036047 -0.008294 0.037068 0.006135 -0.000780 -0.002967 -0.032940 -0.023884 -0.013606 -0.008264 0.021870 1.701461 1.341868 -0.013798 -0.098387 1.983902 0.339309 1.778613 -0.000006 33 H 0.511481 2.484991 30.261065 0.138151 1.090994 0.78254803E+01 0.75077746E+02 1.642113 1.555693 -1.011488 2.409750 0.998479 3.147199 8.226401 0.550475 1.159760 -0.739407 -0.009547 -0.006935 0.038738 0.040496 0.003399 -0.004665 -0.014162 -0.009021 0.037017 -0.011818 -0.010329 0.022147 1.663862 1.335727 -0.044703 -0.185436 1.541935 0.131742 2.113923 -0.000004 34 H 0.930342 0.481784 29.180797 0.097788 1.454939 0.10971253E+02 0.11623756E+03 2.124746 1.942068 -1.060186 2.373856 0.997204 3.651096 10.523774 0.448448 1.289151 -0.709571 -0.007531 -0.036728 0.032032 0.049312 0.008092 -0.009803 -0.003017 -0.012781 0.052209 -0.020587 -0.000697 0.021284 2.213062 1.644339 0.010412 -0.012977 3.019998 -0.449488 1.974851 0.000001 35 H 1.625679 2.341301 25.795355 0.092978 1.471905 0.11109253E+02 0.11811588E+03 2.117744 1.932484 -1.293336 2.255484 0.994209 3.854275 11.143779 0.456988 1.260602 -0.713266 0.009622 0.009764 -0.043861 0.045954 0.002690 -0.001945 -0.016654 -0.025451 0.012148 -0.015036 -0.009600 0.024637 2.217176 1.813785 -0.094857 -0.472598 1.852161 0.319214 2.985581 -0.000006 36 H 1.094845 4.383952 26.721944 0.138391 1.132335 0.83061112E+01 0.81442162E+02 1.733196 1.642327 -1.064692 2.387154 0.998295 3.252323 8.788969 0.512982 1.217735 -0.725451 -0.001823 0.027998 -0.029292 0.040561 -0.001377 -0.006152 -0.013555 -0.005053 0.051445 -0.015848 -0.008263 0.024111 1.748941 1.377747 -0.028206 -0.033111 2.193630 -0.216030 1.675446 -0.000011 37 H 12.032236 12.591184 22.943266 0.127299 1.157791 0.86759614E+01 0.88091030E+02 1.894708 1.776422 -1.577559 2.134545 0.992235 3.951099 11.752251 0.442269 1.363974 -0.688434 -0.033511 0.010673 -0.003079 0.035304 -0.005863 -0.002166 -0.000417 0.005315 -0.019650 -0.007265 -0.002604 0.009869 1.958433 2.560238 -0.184115 0.155218 1.580433 0.050737 1.734627 -0.000002 38 H 13.183758 13.120865 24.882325 0.092510 1.372382 0.10672188E+02 0.11395722E+03 2.114956 1.964804 -1.536782 2.138838 0.991524 4.185450 12.708407 0.422865 1.356489 -0.690350 -0.027086 0.020705 0.028410 0.044379 -0.005239 -0.001331 0.001486 0.011376 -0.002438 -0.007453 -0.001030 0.008482 2.173826 1.994087 -0.244850 -0.376067 1.950048 0.429837 2.577342 -0.000002 39 H 2.708082 11.779758 23.363622 0.089537 1.645949 0.12659830E+02 0.14015266E+03 2.351622 2.115440 -1.469133 2.171064 0.992144 4.122617 12.474616 0.417376 1.325577 -0.698925 0.043191 -0.004215 -0.005993 0.043808 -0.006284 -0.006304 0.012398 0.004408 0.001808 -0.013470 -0.003364 0.016834 2.495297 3.630882 -0.144225 0.309021 1.812407 -0.053309 2.042602 -0.000007 40 H 1.636738 11.151467 21.442643 0.132804 1.309254 0.99359803E+01 0.10273820E+03 1.968839 1.841168 -1.307073 2.271883 0.994894 3.568743 10.176708 0.462996 1.279403 -0.710604 0.024004 -0.016161 -0.027159 0.039686 -0.014954 -0.007118 0.004673 0.011949 -0.010961 -0.014278 -0.006606 0.020885 2.015759 1.960161 -0.182449 -0.273592 1.742196 0.396537 2.344921 -0.000007 41 H 1.606326 10.021670 18.287718 0.120074 1.341556 0.10031532E+02 0.10420103E+03 2.005099 1.848826 -1.376724 2.227032 0.993903 3.736185 10.754669 0.461472 1.277780 -0.709286 0.021512 0.015422 0.024117 0.035809 -0.002038 0.012944 0.003317 0.011978 -0.006774 -0.013157 -0.003043 0.016200 2.095339 2.022446 0.211750 0.281873 1.882578 0.557227 2.380994 -0.000003 42 H 2.717759 9.063737 16.606296 0.094202 1.515716 0.11071333E+02 0.11852698E+03 2.229234 1.979471 -1.316188 2.248814 0.993312 3.944636 11.737773 0.431081 1.327179 -0.698713 0.044188 0.005233 0.006335 0.044946 -0.000578 0.007364 0.003298 0.016341 0.004904 -0.010400 -0.002085 0.012486 2.395189 3.556229 -0.052013 -0.166929 1.783153 0.147171 1.846184 -0.000002 43 H 13.210023 7.863503 15.006234 0.090445 1.272532 0.90385149E+01 0.92864383E+02 2.037132 1.824180 -1.440753 2.185170 0.991832 4.080962 12.274361 0.431802 1.380606 -0.685256 -0.023536 -0.023178 -0.026200 0.042161 -0.000020 -0.000974 0.009262 0.014408 0.004350 -0.013633 0.005916 0.007718 2.203219 1.970476 0.350308 0.398262 2.031546 0.723324 2.607635 0.000000 44 H 12.025324 8.984848 16.597256 0.119536 1.270632 0.94983545E+01 0.98597301E+02 2.013687 1.856587 -1.567314 2.133578 0.991920 4.042057 12.135431 0.433587 1.360860 -0.689192 -0.031985 -0.000516 -0.001868 0.032044 0.004815 0.001893 0.000663 0.006969 -0.005531 -0.005047 -0.002251 0.007298 2.098331 2.857492 -0.002367 -0.015675 1.667635 0.210666 1.769865 -0.000001 45 H 9.350418 11.075396 17.469607 0.130244 1.131097 0.83019568E+01 0.83732199E+02 1.908023 1.770928 -1.418306 2.215936 0.993111 3.881774 11.671607 0.428688 1.416617 -0.678998 0.015557 -0.011836 -0.030944 0.036601 0.000691 -0.002522 0.003935 0.007194 0.046192 -0.012005 -0.004243 0.016248 1.975918 2.008510 -0.309160 -0.270016 1.796943 0.433494 2.122302 -0.000001 46 H 7.169023 11.714957 17.243609 0.096026 1.357984 0.99997679E+01 0.10476121E+03 2.094139 1.897378 -1.313724 2.250541 0.993431 3.945038 11.757164 0.433059 1.350047 -0.693103 -0.014771 -0.015557 -0.040129 0.045504 -0.003876 -0.002997 0.008033 0.002402 0.033690 -0.010985 -0.004206 0.015191 2.208431 2.293072 0.073413 0.702959 1.776513 0.260138 2.555708 -0.000000 47 H 7.116492 13.174396 20.909289 0.096476 1.362356 0.10062774E+02 0.10586209E+03 2.112527 1.913655 -1.441084 2.190654 0.991857 4.043813 12.179801 0.426621 1.364712 -0.689437 -0.014715 0.020245 0.039257 0.046556 -0.003758 0.005025 0.004775 0.003180 0.040881 -0.012648 -0.002841 0.015489 2.232171 2.362766 -0.435260 -0.570315 1.922834 0.423749 2.410913 -0.000002 48 H 9.325535 12.362971 21.243765 0.123584 1.276985 0.96488867E+01 0.10018505E+03 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-0.112108 -0.057301 -0.042822 0.100123 13.388733 6.332132 -0.489340 -5.107054 10.157704 2.104941 23.676364 -0.000009 219 C 0.598571 4.961529 29.289276 0.378714 34.183951 0.31751293E+03 0.69123105E+04 9.626009 6.166623 -0.138728 1.997020 0.999305 23.649753 65.785307 0.626440 0.449122 -1.042523 -0.004892 0.034182 0.015616 0.037897 0.000668 0.039043 -0.003465 0.132048 -0.108058 -0.051325 -0.044290 0.095615 13.536004 5.693543 -1.640852 -2.372611 20.997124 6.459189 13.917344 -0.000016 220 C 0.844634 8.466437 28.385286 0.058588 36.578102 0.39348012E+03 0.89680919E+04 9.691138 6.621471 -0.108239 1.981429 0.999263 26.151750 72.566586 0.643149 0.417847 -1.069787 0.004540 0.020378 -0.003804 0.021221 0.000322 0.007938 0.003011 0.030837 -0.041731 -0.016595 -0.007466 0.024061 12.827184 5.614792 1.922506 -2.311986 19.419897 -6.584889 13.446863 -0.000006 221 C 1.192994 8.449533 27.097100 -0.163396 33.420283 0.41848920E+03 0.97356907E+04 9.047349 6.838076 0.128566 2.016067 0.999669 29.087541 82.914499 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7.605855 4.406492 29.027119 -0.153243 33.162954 0.41990497E+03 0.97629665E+04 8.985331 6.826951 0.154705 2.026540 0.999708 28.866268 81.878181 0.632909 0.416230 -1.066895 -0.000287 0.003902 -0.002763 0.004790 0.009996 0.002648 -0.025802 0.033459 0.020144 -0.037693 0.014282 0.023411 10.605817 5.376075 -1.418695 -1.892069 15.924310 3.776094 10.517067 -0.000015 477 C 6.624365 7.798702 32.466801 0.051182 40.314800 0.38899831E+03 0.88468138E+04 10.352603 6.592368 -0.059995 2.001562 0.999226 25.969426 72.148580 0.642836 0.418954 -1.068328 -0.000292 0.005189 0.023433 0.024003 0.003024 0.007110 0.006353 0.025000 -0.041876 -0.018030 -0.003580 0.021610 15.002988 7.357417 -0.183874 -6.375981 9.550823 -1.706186 28.100724 -0.000005 478 C 6.559393 6.598468 33.113154 -0.145097 35.347727 0.43040830E+03 0.10125236E+05 9.564681 7.023483 0.030286 1.990384 0.999512 29.308173 85.150970 0.605795 0.429789 -1.052519 -0.004041 0.002683 0.017505 0.018165 0.003641 0.013706 0.008122 0.006093 -0.112271 -0.041347 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0.33161704E+03 0.73398398E+04 8.124064 6.193862 0.089818 2.051609 0.999357 26.159332 74.746009 0.637880 0.433828 -1.045631 0.007165 -0.015582 -0.035727 0.039630 -0.024262 0.008004 0.017200 0.056767 0.010555 -0.046282 0.010613 0.035669 9.539460 4.847569 1.134671 -1.182041 14.082875 -2.559302 9.687935 -0.000004 485 C 8.283221 11.717775 26.690305 0.084904 28.792220 0.35387284E+03 0.79612010E+04 8.408083 6.414799 0.058453 2.032230 0.999443 26.818311 77.273114 0.624345 0.436064 -1.044218 -0.014989 0.034219 0.033654 0.050281 -0.015249 0.021895 0.032197 0.057397 0.003985 -0.056914 0.016453 0.040461 9.891834 5.439348 1.314019 -1.874030 13.972166 -2.894411 10.263987 -0.000008 486 C 8.002598 10.475279 27.241739 -0.148483 35.328896 0.44911764E+03 0.10672081E+05 9.518846 7.167153 -0.001761 1.974979 0.999367 29.714727 86.600564 0.600970 0.428908 -1.053679 -0.013027 0.002048 -0.000633 0.013203 -0.010415 0.001178 0.020712 0.046152 0.060759 -0.042191 0.014467 0.027724 11.487140 5.768183 1.842496 -1.830608 16.277116 -4.954711 12.416121 -0.000018 487 C 5.973264 2.747014 20.769170 0.368299 34.403651 0.32494923E+03 0.71507591E+04 9.724183 6.289487 -0.343349 1.922908 0.998816 24.406026 69.373966 0.609710 0.456506 -1.033128 -0.012151 0.001498 -0.022341 0.025476 -0.031049 -0.016561 0.047756 -0.084374 -0.061164 -0.044534 -0.041944 0.086478 13.506734 13.453938 -0.596600 5.931516 7.928485 -5.450163 19.137779 -0.000011 488 C 5.931793 3.789470 18.739713 0.380477 36.098808 0.32713264E+03 0.72030727E+04 10.047088 6.313330 -0.337013 1.928432 0.998826 24.193281 68.546974 0.608818 0.456903 -1.034021 -0.010937 -0.018382 0.017683 0.027752 -0.034508 -0.012183 0.051212 -0.096512 -0.058732 -0.051366 -0.042134 0.093500 14.518168 14.366212 4.816948 -4.805400 11.234307 -8.246810 17.953987 -0.000011 489 C 4.065580 2.834355 19.544264 0.372181 34.944390 0.33114201E+03 0.73294946E+04 9.860363 6.373371 -0.392649 1.906322 0.998714 24.564038 70.276026 0.601577 0.459997 -1.030038 0.029509 -0.000177 0.002363 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14.178607 -0.000015 495 C 6.668601 4.448754 17.654925 0.069106 40.576224 0.38271293E+03 0.86821084E+04 10.452497 6.569906 -0.025864 2.020361 0.999245 25.716173 71.722345 0.638377 0.422938 -1.064132 0.010275 -0.004841 -0.017802 0.021117 -0.004009 0.006464 0.028763 -0.036442 -0.027271 -0.029659 -0.010058 0.039717 15.089157 14.932240 3.904841 -5.612218 11.887923 -9.217761 18.447308 -0.000006 496 C 8.037157 4.471293 17.600685 -0.134211 34.875872 0.39898433E+03 0.92467191E+04 9.498200 6.773240 -0.068268 1.966723 0.999268 29.004130 84.740932 0.612923 0.431190 -1.047462 -0.009516 -0.005597 -0.014428 0.018167 -0.003223 0.026109 0.041647 -0.059042 -0.036215 -0.055234 -0.005837 0.061072 11.942115 14.197908 2.373337 -3.885413 8.608269 -5.440957 13.020168 -0.000009 497 C 8.700700 5.048870 16.606296 0.099351 27.889516 0.30396944E+03 0.66006306E+04 8.237838 5.926973 0.050066 2.045160 0.999238 25.798251 73.652149 0.650854 0.433378 -1.043118 -0.030868 0.005675 -0.026708 0.041211 -0.004990 0.022655 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-0.023405 0.091726 -0.040660 0.103028 0.018944 -0.002631 0.042699 0.020458 0.066623 -0.053405 0.003801 0.049604 10.634329 5.931292 -0.936195 1.452044 14.875040 -2.186704 11.096656 0.000004 619 N 13.550089 24.771020 2.766209 -0.391797 45.009672 0.54685205E+03 0.13342494E+05 10.510902 7.482384 0.360704 2.112052 0.999432 29.460005 80.757935 0.653879 0.383921 -1.108251 -0.138943 0.039333 0.022361 0.146124 0.067234 0.027223 0.004709 -0.228671 0.245500 -0.175991 0.075772 0.100218 13.601851 9.081552 -0.723836 -0.384593 10.433884 -8.169948 21.290117 0.000009 620 N 11.529049 24.599156 4.013716 -0.364573 43.618301 0.53445109E+03 0.12981458E+05 10.368587 7.448475 0.341075 2.118197 0.999033 28.992483 79.619966 0.647788 0.389276 -1.103050 0.064964 0.044090 -0.103890 0.130221 -0.042029 0.101833 0.081352 -0.056328 -0.201707 -0.174004 0.071827 0.102176 13.414756 19.396782 -6.124414 4.038257 10.462042 -4.459191 10.385445 0.000005 621 N 11.573285 25.740223 1.907419 -0.387053 44.321889 0.56295635E+03 0.13832019E+05 10.449290 7.617370 0.391171 2.127411 0.999127 29.387145 80.775629 0.644954 0.386515 -1.106661 0.062172 -0.068384 0.093127 0.131204 0.057167 -0.078146 0.085948 -0.007694 -0.146702 -0.157130 0.071312 0.085819 13.407052 20.077145 -0.392497 -7.219384 6.954928 -1.697647 13.189084 0.000014 622 N 1.148758 26.515022 43.477399 -0.170073 33.919897 0.49666150E+03 0.11908400E+05 8.900891 7.306349 -0.167881 1.992268 0.997510 27.151578 75.398301 0.633784 0.403062 -1.087621 -0.050938 -0.015281 0.095321 0.109152 -0.015798 0.035634 0.021034 0.022732 -0.079551 -0.056381 0.012885 0.043496 10.002935 11.248226 -1.589470 -1.536286 6.090632 -0.744624 12.669946 0.000007 623 N 1.163964 22.511425 6.978803 -0.164813 35.800454 0.46431945E+03 0.10929683E+05 9.197565 7.016358 -0.008476 2.045438 0.998517 26.622252 72.870543 0.654452 0.397592 -1.093081 -0.056137 0.048508 -0.089332 0.116123 0.020904 -0.035094 0.013932 0.005868 -0.080041 -0.054265 0.013109 0.041156 11.221174 12.772119 -0.332080 0.903971 8.050807 -4.917648 12.840595 0.000003 624 N 6.967195 26.661529 3.597880 -0.174857 36.404046 0.51007112E+03 0.12326335E+05 9.394020 7.434554 -0.249898 1.958508 0.997580 27.610653 77.275088 0.623724 0.406359 -1.084114 0.107297 -0.035280 -0.012239 0.113609 0.010944 0.001617 -0.015400 -0.068931 0.103712 -0.053631 0.009886 0.043744 11.032947 14.259607 -3.920045 -1.367909 8.215938 -1.537730 10.623296 0.000004 625 N 6.617453 7.325370 7.845729 -0.399170 40.905500 0.51177509E+03 0.12207033E+05 9.704205 7.107256 0.586888 2.189732 0.999710 28.606906 76.012770 0.693776 0.370131 -1.125248 -0.021627 -0.129156 -0.058134 0.143278 -0.025274 -0.013368 -0.096740 0.188582 0.111556 -0.163690 0.078972 0.084718 12.306579 6.282840 -1.488637 3.800222 10.929144 -5.335146 19.707752 0.000011 626 N 6.664454 4.984069 7.973192 -0.380657 40.553504 0.47080832E+03 0.11031738E+05 9.707538 6.848439 0.592876 2.199699 0.999750 28.140872 74.855568 0.699739 0.373569 -1.119224 -0.022519 0.123406 -0.075249 0.146282 0.032836 -0.023746 0.111880 0.210414 0.034254 -0.183023 0.077287 0.105736 12.662515 6.246917 1.920365 3.641064 12.832256 7.372503 18.908371 0.000002 627 N 6.094913 6.063152 5.912999 -0.387001 39.634417 0.49768880E+03 0.11812860E+05 9.536054 7.042861 0.588530 2.193993 0.999677 28.476225 75.990566 0.690458 0.373742 -1.120205 0.036202 0.005592 0.134005 0.138921 -0.007337 -0.071207 -0.017735 -0.012356 -0.439333 -0.169481 0.080436 0.089045 11.673156 5.380965 -0.161776 0.859994 21.470597 0.016332 8.167905 0.000007 628 N 5.521226 10.827460 4.434071 -0.147793 32.912813 0.45557053E+03 0.10743783E+05 8.852841 7.104039 -0.309604 1.949107 0.997822 26.960483 75.480615 0.625199 0.415419 -1.074024 0.021839 -0.085263 0.060428 0.106762 0.010580 -0.009489 0.036154 0.059314 0.057919 -0.058904 0.021331 0.037572 10.068218 5.333120 -1.061303 1.858986 13.089139 -2.242844 11.782396 0.000001 629 N 8.147748 6.539301 12.481390 -0.147174 34.434378 0.46430914E+03 0.11000119E+05 9.175194 7.191721 -0.276340 1.966767 0.996400 26.870661 75.359417 0.618908 0.417724 -1.072723 -0.035260 -0.016583 -0.105063 0.112056 -0.000076 -0.024707 -0.004518 -0.028569 -0.149217 -0.058754 0.019308 0.039446 10.981173 6.653787 -0.943057 3.511298 10.666403 -0.007649 15.623329 0.000002 630 N 5.612463 1.163607 4.782107 -0.154660 35.459133 0.51329890E+03 0.12416523E+05 9.251001 7.493643 -0.260681 1.964722 0.996785 27.253939 76.165985 0.617205 0.410248 -1.082180 0.023406 0.091726 0.040660 0.103028 -0.018944 -0.002630 -0.042699 0.020460 0.066624 -0.053405 0.003801 0.049603 10.634305 5.931281 0.936187 1.452035 14.875016 2.186689 11.096618 0.000007 631 N 7.185611 10.683770 42.433291 -0.391795 45.009202 0.54684643E+03 0.13342312E+05 10.510796 7.482322 0.360714 2.112055 0.999432 29.459931 80.757395 0.653885 0.383918 -1.108254 0.138943 0.039334 -0.022357 0.146123 -0.067235 0.027219 -0.004711 -0.228673 0.245503 -0.175991 0.075772 0.100219 13.601699 9.081449 0.723808 -0.384618 10.433763 8.169839 21.289887 0.000010 632 N 9.206651 10.511906 41.185784 -0.364576 43.618352 0.53445257E+03 0.12981496E+05 10.368563 7.448465 0.341075 2.118194 0.999034 28.992597 79.620146 0.647791 0.389274 -1.103052 -0.064965 0.044093 0.103891 0.130223 0.042030 0.101834 -0.081354 -0.056327 -0.201707 -0.174006 0.071828 0.102178 13.414711 19.396713 6.124381 4.038232 10.462003 4.459168 10.385416 0.000008 633 N 9.162415 11.652973 43.292081 -0.387042 44.320934 0.56294340E+03 0.13831610E+05 10.449119 7.617267 0.391193 2.127423 0.999127 29.386849 80.774353 0.644961 0.386514 -1.106663 -0.062173 -0.068382 -0.093122 0.131200 -0.057168 -0.078144 -0.085947 -0.007698 -0.146692 -0.157128 0.071309 0.085819 13.406800 20.076729 0.392477 -7.219233 6.954817 1.697616 13.188855 0.000011 634 N 5.763142 12.427772 1.722101 -0.170066 33.919657 0.49665788E+03 0.11908291E+05 8.900852 7.306327 -0.167898 1.992265 0.997510 27.151444 75.397840 0.633785 0.403062 -1.087621 0.050937 -0.015282 -0.095317 0.109149 0.015799 0.035636 -0.021034 0.022729 -0.079560 -0.056384 0.012887 0.043497 10.002880 11.248170 1.589473 -1.536248 6.090616 0.744612 12.669853 0.000005 635 N 5.747936 8.424175 38.220697 -0.164812 35.800518 0.46432050E+03 0.10929716E+05 9.197578 7.016369 -0.008483 2.045436 0.998517 26.622284 72.870692 0.654450 0.397593 -1.093081 0.056137 0.048510 0.089331 0.116123 -0.020904 -0.035094 -0.013932 0.005868 -0.080041 -0.054264 0.013108 0.041156 11.221186 12.772146 0.332078 0.903972 8.050807 4.917646 12.840606 0.000002 636 N 13.768505 12.574279 41.601620 -0.174858 36.404154 0.51007318E+03 0.12326395E+05 9.394028 7.434562 -0.249908 1.958503 0.997581 27.610714 77.275240 0.623725 0.406359 -1.084115 -0.107296 -0.035280 0.012239 0.113609 -0.010944 0.001617 0.015399 -0.068931 0.103715 -0.053631 0.009888 0.043744 11.032948 14.259585 3.920043 -1.367892 8.215944 1.537740 10.623316 0.000004 637 N 7.206347 6.761880 30.445479 -0.399162 40.905157 0.51177003E+03 0.12206879E+05 9.704140 7.107213 0.586888 2.189733 0.999710 28.606803 76.012337 0.693779 0.370131 -1.125248 0.021628 0.129158 -0.058123 0.143275 -0.025273 0.013366 0.096735 0.188579 0.111573 -0.163685 0.078968 0.084717 12.306496 6.282805 -1.488610 -3.800208 10.929003 5.335053 19.707681 -0.000017 638 N 7.159346 9.103181 30.572942 -0.380654 40.553297 0.47080533E+03 0.11031648E+05 9.707499 6.848411 0.592869 2.199697 0.999750 28.140827 74.855331 0.699741 0.373568 -1.119225 0.022523 -0.123407 -0.075239 0.146279 0.032837 0.023747 -0.111873 0.210416 0.034270 -0.183019 0.077284 0.105735 12.662474 6.246900 1.920358 -3.641059 12.832179 -7.372479 18.908343 -0.000008 639 N 7.728887 8.024098 28.512749 -0.387022 39.635489 0.49770475E+03 0.11813335E+05 9.536207 7.042964 0.588495 2.193972 0.999677 28.476761 75.992351 0.690454 0.373741 -1.120206 -0.036201 -0.005591 0.134015 0.138931 -0.007336 0.071204 0.017736 -0.012369 -0.439331 -0.169479 0.080442 0.089037 11.673348 5.381046 -0.161772 -0.860014 21.470940 -0.016355 8.168056 -0.000013 640 N 8.302574 3.259790 27.033821 -0.147799 32.912891 0.45557282E+03 0.10743844E+05 8.852819 7.104036 -0.309589 1.949108 0.997823 26.960580 75.480758 0.625202 0.415417 -1.074026 -0.021839 0.085265 0.060428 0.106764 0.010580 0.009488 -0.036153 0.059310 0.057919 -0.058901 0.021330 0.037571 10.068204 5.333123 -1.061329 -1.858965 13.089165 2.242953 11.782325 -0.000004 641 N 5.676052 7.547949 35.081140 -0.147158 34.433889 0.46430089E+03 0.10999883E+05 9.175146 7.191682 -0.276395 1.966755 0.996400 26.870390 75.358700 0.618906 0.417727 -1.072720 0.035266 0.016584 -0.105055 0.112051 -0.000074 0.024711 0.004519 -0.028571 -0.149222 -0.058758 0.019310 0.039448 10.981109 6.653750 -0.943072 -3.511270 10.666394 0.007679 15.623182 -0.000003 642 N 8.211337 12.923643 27.381857 -0.154668 35.459412 0.51330421E+03 0.12416680E+05 9.251029 7.493670 -0.260673 1.964722 0.996785 27.254112 76.166496 0.617206 0.410247 -1.082181 -0.023402 -0.091729 0.040663 0.103030 -0.018942 0.002629 0.042698 0.020448 0.066631 -0.053400 0.003794 0.049606 10.634342 5.931304 0.936203 -1.452034 14.875101 -2.186728 11.096622 -0.000009 643 N 6.638189 3.403480 19.833541 -0.391789 45.009595 0.54685079E+03 0.13342455E+05 10.510890 7.482376 0.360695 2.112050 0.999432 29.459978 80.757839 0.653880 0.383921 -1.108251 -0.138940 -0.039330 -0.022361 0.146121 -0.067232 -0.027223 0.004708 -0.228665 0.245499 -0.175987 0.075772 0.100214 13.601838 9.081541 0.723832 0.384596 10.433869 -8.169941 21.290103 -0.000016 644 N 4.617149 3.575344 18.586034 -0.364564 43.618338 0.53445113E+03 0.12981462E+05 10.368603 7.448483 0.341049 2.118190 0.999033 28.992469 79.619996 0.647786 0.389277 -1.103049 0.064962 -0.044087 0.103886 0.130216 0.042029 -0.101832 0.081349 -0.056326 -0.201700 -0.174000 0.071827 0.102173 13.414783 19.396837 6.124436 -4.038270 10.462054 -4.459197 10.385458 -0.000011 645 N 4.661385 2.434277 20.692331 -0.387041 44.321470 0.56295063E+03 0.13831836E+05 10.449202 7.617316 0.391173 2.127414 0.999127 29.387047 80.775113 0.644958 0.386514 -1.106662 0.062171 0.068385 -0.093125 0.131202 -0.057166 0.078145 0.085946 -0.007692 -0.146697 -0.157127 0.071312 0.085816 13.406923 20.076935 0.392493 7.219298 6.954873 -1.697633 13.188960 -0.000016 646 N 8.060658 1.659478 24.321851 -0.170064 33.919780 0.49665974E+03 0.11908348E+05 8.900877 7.306342 -0.167908 1.992261 0.997510 27.151511 75.398106 0.633784 0.403062 -1.087620 -0.050938 0.015287 -0.095317 0.109151 0.015799 -0.035635 0.021035 0.022732 -0.079556 -0.056384 0.012886 0.043498 10.002915 11.248203 1.589471 1.536269 6.090629 -0.744622 12.669914 -0.000006 647 N 8.075864 5.663074 15.620947 -0.164803 35.800317 0.46431694E+03 0.10929616E+05 9.197569 7.016358 -0.008509 2.045431 0.998517 26.622158 72.870405 0.654449 0.397594 -1.093079 -0.056137 -0.048512 0.089326 0.116120 -0.020906 0.035096 0.013935 0.005867 -0.080035 -0.054268 0.013111 0.041157 11.221180 12.772136 0.332066 -0.903956 8.050796 -4.917645 12.840609 -0.000004 648 N 0.055295 1.512971 19.001870 -0.174853 36.403940 0.51006952E+03 0.12326282E+05 9.393991 7.434534 -0.249912 1.958504 0.997580 27.610599 77.274802 0.623726 0.406359 -1.084115 0.107297 0.035278 0.012237 0.113608 -0.010945 -0.001617 -0.015399 -0.068935 0.103719 -0.053634 0.009889 0.043745 11.032908 14.259546 3.920031 1.367889 8.215916 -1.537733 10.623262 -0.000006 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000201 The total net atomic charge of the unit cell is 0.000005 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= 1401356 The rms potential error without charges in kcal/mol is= 8.27193 The rms potential error with partial charges in kcal/mol is= 1.64159 The RRMSE value at monopole order= 0.19845 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.63585 The RRMSE value at monopole order with cloud penetration is= 0.19776 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.66529 The RRMSE value at dipole order= 0.08043 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.65129 The RRMSE value at dipole order with cloud penetration= 0.07873 ****************************************************** 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.