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6.263521 6.553510 3.491929 0.099597 H 21.823198 16.350275 4.284256 0.120885 H 2.424589 5.515597 1.771515 0.128540 H 0.903177 6.691101 3.004762 0.092842 H 3.433107 9.595463 3.517480 0.105047 H -7.403112 16.027235 4.942613 0.097574 H 9.667270 7.902498 0.766521 0.116312 H 7.708776 29.081612 6.489622 0.122167 H 23.532843 16.523759 6.330867 0.098656 H 4.553702 26.320822 7.123280 0.119857 H 19.693911 15.485845 4.610453 0.128586 H 18.172499 16.661349 5.843701 0.092476 H 20.702430 19.565712 6.356418 0.104590 H 9.865693 25.997783 7.781636 0.098864 H -7.601707 17.872747 3.605459 0.117430 H 7.708949 9.140815 0.811661 0.122838 H 6.263348 26.494306 0.652991 0.099143 H 4.553875 6.380026 1.445318 0.121628 H 2.424416 25.456393 7.449477 0.129278 H 0.903004 26.631897 0.165824 0.091462 H 3.432934 29.536260 0.678541 0.105295 H 24.359863 5.515597 2.103674 0.098080 H -11.677572 24.361649 6.444483 0.117580 H 5.498670 12.075986 3.650599 0.121778 H 25.731034 2.147613 3.491929 0.099610 H 9.467121 10.724007 4.284256 0.120517 H 11.280209 29.253002 1.771515 0.128537 H 11.022898 27.347668 3.004762 0.092830 H 7.242682 28.086471 3.517480 0.105043 H 7.090886 15.485845 4.942613 0.097489 H 22.860901 4.420852 0.766521 0.116312 H -11.770825 22.046534 6.489622 0.122041 H 8.462056 12.117862 6.330867 0.098662 H -7.802375 20.694555 7.123280 0.119910 H 11.280381 9.312206 4.610453 0.128771 H 11.023071 7.406872 5.843701 0.092450 H 7.242854 8.145675 6.356418 0.104499 H -10.178610 25.456393 7.781636 0.098890 H 5.591923 14.391101 3.605459 0.117497 H 22.767647 2.105738 0.811661 0.122837 H -8.807439 22.088409 0.652991 0.099344 H 26.736098 0.753758 1.445318 0.121634 H -5.989114 19.282753 7.449477 0.129459 H -6.246424 17.377420 0.165824 0.091610 H -10.026641 18.116223 0.678541 0.105190 H 17.581722 18.338462 2.103674 0.098083 H 2.009956 7.617446 6.444483 0.117377 H 4.061877 28.634741 3.650599 0.121748 H 19.812896 21.209922 3.491929 0.099595 H 20.517650 2.836464 4.284256 0.120445 H -13.704797 25.053491 1.771515 0.128535 H -11.926075 25.783321 3.004762 0.092843 H -10.675789 22.140156 3.517480 0.105043 H 0.312744 28.308710 4.942613 0.097572 H 19.279279 17.587694 0.766521 0.116315 H 4.061531 8.694243 6.489622 0.122207 H 19.813068 1.269126 6.330867 0.098617 H 3.248154 12.807012 7.123280 0.119986 H 20.833675 5.112695 4.610453 0.128564 H 22.612398 5.842524 5.843701 0.092417 H 23.862684 2.199359 6.356418 0.104504 H 0.312399 8.368213 7.781636 0.098799 H 2.010302 27.557943 3.605459 0.117532 H 21.330854 18.664492 0.811661 0.122830 H 2.543573 11.239673 0.652991 0.099197 H 20.517477 22.777261 1.445318 0.121626 H 3.564180 15.083243 7.449477 0.129522 H 5.342902 15.813072 0.165824 0.091408 H 6.593189 12.169907 0.678541 0.105158 H 7.403285 23.854058 6.413226 0.098091 H 7.602053 2.067751 2.072417 0.117445 H 26.829179 10.799981 4.866301 0.121779 H 11.005629 23.357535 5.024971 0.099597 H -4.554048 13.560770 4.232644 0.120885 H 14.844561 24.395448 6.745385 0.128540 H 16.365973 23.219944 5.512138 0.092842 H 13.836043 20.315582 4.999420 0.105047 H 7.403457 3.913262 0.735264 0.098864 H 24.870857 12.038298 4.911441 0.117430 H 9.560201 20.770230 7.705239 0.122838 H 11.005802 3.416739 7.863909 0.099143 H 12.715275 23.531019 7.071582 0.121628 H 14.844734 4.454652 1.067423 0.129278 H 16.366146 3.279148 8.351076 0.091462 H 13.836216 0.374785 7.838359 0.105295 H 24.672262 13.883810 3.574287 0.097574 H 7.601880 22.008547 7.750379 0.116312 H 9.560374 0.829433 2.027278 0.122167 H -6.263693 13.387286 2.186033 0.098656 H 12.715448 3.590223 1.393620 0.119857 H -2.424761 14.425200 3.906447 0.128586 H -0.903349 13.249696 2.673199 0.092476 H -3.433280 10.345333 2.160482 0.104590 H -7.090713 24.395448 6.413226 0.098080 H 28.946722 5.549396 2.072417 0.117580 H 11.770480 17.835059 4.866301 0.121778 H -8.461884 27.763432 5.024971 0.099610 H 7.802029 19.187038 4.232644 0.120517 H 5.988941 0.658043 6.745385 0.128537 H 6.246252 2.563377 5.512138 0.092830 H 10.026468 1.824574 4.999420 0.105043 H 27.447760 4.454652 0.735264 0.098890 H 11.677227 15.519944 4.911441 0.117497 H -5.498497 27.805307 7.705239 0.122837 H 26.076589 7.822636 7.863909 0.099344 H -9.466948 29.157287 7.071582 0.121634 H 23.258264 10.628292 1.067423 0.129459 H 23.515574 12.533625 8.351076 0.091610 H 27.295791 11.794822 7.838359 0.105190 H 10.178264 14.425200 3.574287 0.097489 H -5.591751 25.490193 7.750379 0.116312 H 29.039975 7.864511 2.027278 0.122041 H 8.807094 17.793183 2.186033 0.098662 H 25.071525 9.216490 1.393620 0.119910 H 5.988769 20.598839 3.906447 0.128771 H 6.246079 22.504173 2.673199 0.092450 H 10.026296 21.765370 2.160482 0.104499 H -0.312572 11.572583 6.413226 0.098083 H 15.259194 22.293599 2.072417 0.117377 H 13.207273 1.276304 4.866301 0.121748 H -2.543746 8.701123 5.024971 0.099596 H -3.248500 27.074581 4.232644 0.120445 H 30.973947 4.857554 6.745385 0.128535 H 29.195225 4.127724 5.512138 0.092843 H 27.944939 7.770889 4.999420 0.105043 H 16.956751 21.542832 0.735264 0.098799 H 15.258848 2.353102 4.911441 0.117532 H -4.061704 11.246553 7.705239 0.122830 H 14.725577 18.671372 7.863909 0.099197 H -3.248327 7.133784 7.071582 0.121626 H 13.704970 14.827802 1.067423 0.129522 H 11.926248 14.097973 8.351076 0.091408 H 10.675961 17.741138 7.838359 0.105158 H 16.956406 1.602335 3.574287 0.097572 H -2.010129 12.323351 7.750379 0.116315 H 13.207619 21.216802 2.027278 0.122207 H -2.543918 28.641919 2.186033 0.098617 H 14.020996 17.104033 1.393620 0.119986 H -3.564525 24.798350 3.906447 0.128564 H -5.343248 24.068521 2.673199 0.092417 H -6.593534 27.711686 2.160482 0.104504 F 13.734500 4.501014 3.836863 -0.212801 F 13.130598 26.021712 2.248206 -0.205871 F 13.354061 23.996136 3.009617 -0.235329 F -3.534477 14.471263 6.675802 -0.213993 F 13.130771 6.080915 5.087144 -0.203843 F 13.354234 4.055339 5.848555 -0.235274 F 13.734328 24.441810 0.997925 -0.212227 F -4.138206 16.051164 7.926083 -0.205002 F -3.914744 14.025588 0.170594 -0.236743 F 23.773057 9.643919 3.836863 -0.212794 F -11.831785 28.271920 2.248206 -0.205913 F -10.189317 29.478232 3.009617 -0.235293 F 6.504080 19.614168 6.675802 -0.213910 F 22.706687 8.331123 5.087144 -0.203836 F 24.349156 9.537436 5.848555 -0.235265 F -10.765415 29.584715 0.997925 -0.212331 F 5.437710 18.301372 7.926083 -0.204868 F 7.080179 19.507684 0.170594 -0.236710 F 14.299892 15.766112 3.836863 -0.212793 F -1.299331 5.528758 2.248206 -0.205817 F -3.165263 6.348021 3.009617 -0.235230 F -2.969085 25.736360 6.675802 -0.214108 F 15.969992 15.499006 5.087144 -0.203838 F 14.104060 16.318270 5.848555 -0.235279 F -2.969430 5.795863 0.997925 -0.212357 F -1.298985 25.469255 7.926083 -0.204995 F -3.164917 26.288518 0.170594 -0.236780 F 3.534650 25.410031 4.680037 -0.212801 F 4.138552 3.889333 6.268694 -0.205871 F 3.915089 5.914909 5.507283 -0.235329 F 3.534822 5.469235 7.518975 -0.212227 F 21.407356 13.859881 0.590817 -0.205002 F 21.183894 15.885457 8.346306 -0.236743 F 20.803627 15.439782 1.841098 -0.213993 F 4.138379 23.830130 3.429756 -0.203843 F 3.914916 25.855706 2.668345 -0.235274 F -6.503907 20.267126 4.680037 -0.212794 F 29.100935 1.639125 6.268694 -0.205913 F 27.458467 0.432813 5.507283 -0.235293 F 28.034565 0.326330 7.518975 -0.212331 F 11.831440 11.609673 0.590817 -0.204868 F 10.188971 10.403361 8.346306 -0.236710 F 10.765070 10.296877 1.841098 -0.213910 F -5.437537 21.579922 3.429756 -0.203836 F -7.080006 20.373609 2.668345 -0.235265 F 2.969258 14.144933 4.680037 -0.212793 F 18.568481 24.382287 6.268694 -0.205817 F 20.434413 23.563024 5.507283 -0.235230 F 20.238580 24.115182 7.518975 -0.212357 F 18.568135 4.441790 0.590817 -0.204995 F 20.434067 3.622527 8.346306 -0.236780 F 20.238235 4.174685 1.841098 -0.214108 F 1.299158 14.412039 3.429756 -0.203838 F 3.165090 13.592775 2.668345 -0.235279 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 Ag 8.442715 4.368508 4.206667 0.334906 202.027961 0.53105380E+04 0.21105900E+06 27.330838 23.879969 1.317322 2.068700 0.998781 86.160034 231.817145 0.382719 0.402680 -1.186800 0.073948 0.048547 0.081546 0.120311 -0.042491 -0.064664 0.002456 0.103506 -0.126984 -0.077361 -0.035661 0.113021 34.009952 20.312167 -10.428192 1.046638 47.353626 -11.124055 34.364062 -0.000001 2 Ag 25.712037 14.338757 7.045606 0.332843 202.233696 0.53216331E+04 0.21161427E+06 27.349178 23.906364 1.316905 2.068201 0.998774 86.231766 232.086897 0.382466 0.402729 -1.186742 0.074150 0.049412 0.081331 0.120642 -0.043284 -0.065256 0.004645 0.106872 -0.126575 -0.076573 -0.038827 0.115400 34.019045 20.323794 -10.429700 1.044959 47.356897 -11.107242 34.376444 -0.000001 3 Ag 8.443060 24.309005 1.367644 0.333779 201.983096 0.53127009E+04 0.21116270E+06 27.323939 23.882820 1.322838 2.069897 0.998755 86.184390 231.878935 0.382752 0.402612 -1.186871 0.074391 0.049417 0.081317 0.120783 -0.043202 -0.064894 0.002701 0.106615 -0.127430 -0.077594 -0.037126 0.114720 33.990347 20.308520 -10.417652 1.049024 47.317043 -11.109356 34.345478 -0.000001 4 Ag 26.533531 5.127650 4.206667 0.334989 201.986204 0.53096451E+04 0.21101333E+06 27.326648 23.877437 1.317313 2.068744 0.998782 86.154662 231.792393 0.382755 0.402662 -1.186820 -0.079008 0.039676 0.081514 0.120254 -0.023536 0.030248 -0.057251 -0.125405 -0.126959 -0.077417 -0.035630 0.113047 34.003437 31.556375 16.918547 9.108044 36.097774 6.469265 34.356163 -0.000001 5 Ag 9.264554 15.097899 7.045606 0.332927 202.200395 0.53205540E+04 0.21156019E+06 27.345925 23.903466 1.317602 2.068411 0.998772 86.227457 232.067580 0.382501 0.402713 -1.186756 -0.079811 0.039547 0.081385 0.120654 -0.024587 0.028672 -0.058834 -0.128073 -0.126478 -0.076585 -0.038668 0.115252 34.015020 31.562853 16.917509 9.095566 36.110006 6.457605 34.372202 -0.000001 6 Ag -8.004424 25.068148 1.367644 0.333838 202.012091 0.53126398E+04 0.21116048E+06 27.326746 23.883023 1.322460 2.069806 0.998758 86.184374 231.881952 0.382740 0.402624 -1.186858 -0.079927 0.039662 0.081436 0.120803 -0.024648 0.030076 -0.057575 -0.128137 -0.127453 -0.077558 -0.037208 0.114766 33.996584 31.549793 16.911665 9.100469 36.088799 6.465454 34.351161 -0.000001 7 Ag 16.830686 20.415186 4.206667 0.334904 201.989903 0.53096245E+04 0.21101218E+06 27.326751 23.877240 1.317970 2.068906 0.998784 86.156268 231.796077 0.382760 0.402657 -1.186825 0.005210 -0.088410 0.081415 0.120299 0.066094 0.034681 0.054756 0.021782 -0.127103 -0.077324 -0.035836 0.113160 34.003749 49.613535 -6.494868 -10.154758 18.039767 4.654269 34.357946 -0.000001 8 Ag 16.830859 0.474389 7.045606 0.332811 202.211783 0.53208666E+04 0.21157551E+06 27.346822 23.904127 1.317602 2.068399 0.998771 86.229863 232.074863 0.382497 0.402712 -1.186758 0.005686 -0.088958 0.081322 0.120661 0.067794 0.036702 0.054146 0.021420 -0.126495 -0.076480 -0.038806 0.115286 34.016182 49.626939 -6.492646 -10.140258 18.050241 4.649522 34.371368 -0.000001 9 Ag -0.438118 10.444638 1.367644 0.333801 202.033123 0.53137325E+04 0.21121551E+06 27.329024 23.885779 1.322022 2.069660 0.998753 86.188519 231.902107 0.382710 0.402634 -1.186846 0.005388 -0.088918 0.081499 0.120737 0.067874 0.034797 0.054799 0.021390 -0.127219 -0.077502 -0.037266 0.114769 33.998712 49.602910 -6.485123 -10.150294 18.039017 4.646423 34.354209 -0.000001 10 Ag 8.826435 25.542537 4.310233 0.334906 202.027966 0.53105382E+04 0.21105901E+06 27.330838 23.879970 1.317322 2.068700 0.998781 86.160035 231.817148 0.382719 0.402680 -1.186800 -0.073948 -0.048547 -0.081546 0.120311 -0.042491 -0.064664 0.002456 0.103506 -0.126984 -0.077361 -0.035661 0.113021 34.009952 20.312167 -10.428192 1.046638 47.353627 -11.124055 34.364062 -0.000001 11 Ag 8.826090 5.602040 7.149256 0.333779 201.983101 0.53127011E+04 0.21116271E+06 27.323940 23.882821 1.322838 2.069897 0.998755 86.184390 231.878938 0.382752 0.402612 -1.186871 -0.074391 -0.049417 -0.081317 0.120783 -0.043202 -0.064894 0.002701 0.106615 -0.127430 -0.077594 -0.037126 0.114720 33.990348 20.308521 -10.417653 1.049024 47.317044 -11.109356 34.345479 -0.000001 12 Ag -8.442887 15.572288 1.471294 0.332843 202.233692 0.53216330E+04 0.21161426E+06 27.349177 23.906364 1.316905 2.068201 0.998774 86.231766 232.086895 0.382466 0.402729 -1.186742 -0.074150 -0.049412 -0.081331 0.120642 -0.043284 -0.065256 0.004645 0.106872 -0.126575 -0.076573 -0.038827 0.115400 34.019044 20.323794 -10.429700 1.044959 47.356895 -11.107241 34.376443 -0.000001 13 Ag -9.264381 24.783395 4.310233 0.334989 201.986208 0.53096452E+04 0.21101333E+06 27.326649 23.877437 1.317313 2.068744 0.998782 86.154663 231.792396 0.382755 0.402662 -1.186820 0.079008 -0.039676 -0.081514 0.120254 -0.023536 0.030248 -0.057251 -0.125405 -0.126959 -0.077417 -0.035630 0.113047 34.003437 31.556375 16.918548 9.108044 36.097774 6.469265 34.356164 -0.000001 14 Ag 25.273574 4.842897 7.149256 0.333838 202.012095 0.53126400E+04 0.21116049E+06 27.326746 23.883023 1.322460 2.069806 0.998758 86.184375 231.881955 0.382740 0.402624 -1.186858 0.079927 -0.039662 -0.081436 0.120803 -0.024648 0.030076 -0.057575 -0.128137 -0.127453 -0.077558 -0.037208 0.114766 33.996585 31.549793 16.911665 9.100469 36.088800 6.465454 34.351161 -0.000001 15 Ag 8.004596 14.813146 1.471294 0.332927 202.200398 0.53205541E+04 0.21156019E+06 27.345925 23.903467 1.317602 2.068411 0.998772 86.227457 232.067582 0.382501 0.402713 -1.186756 0.079811 -0.039547 -0.081385 0.120654 -0.024587 0.028672 -0.058834 -0.128073 -0.126478 -0.076585 -0.038668 0.115252 34.015021 31.562854 16.917509 9.095566 36.110006 6.457605 34.372203 -0.000001 16 Ag 0.438464 9.495859 4.310233 0.334904 201.989907 0.53096246E+04 0.21101219E+06 27.326751 23.877240 1.317970 2.068906 0.998784 86.156269 231.796080 0.382760 0.402657 -1.186825 -0.005210 0.088410 -0.081415 0.120299 0.066094 0.034681 0.054756 0.021782 -0.127103 -0.077324 -0.035836 0.113160 34.003750 49.613536 -6.494868 -10.154758 18.039768 4.654269 34.357946 -0.000001 17 Ag 17.707268 19.466407 7.149256 0.333801 202.033125 0.53137326E+04 0.21121551E+06 27.329025 23.885779 1.322022 2.069660 0.998753 86.188519 231.902108 0.382710 0.402634 -1.186846 -0.005388 0.088918 -0.081499 0.120737 0.067874 0.034797 0.054799 0.021390 -0.127219 -0.077502 -0.037266 0.114769 33.998712 49.602911 -6.485123 -10.150294 18.039017 4.646423 34.354209 -0.000001 18 Ag 0.438291 29.436656 1.471294 0.332811 202.211782 0.53208666E+04 0.21157551E+06 27.346822 23.904127 1.317602 2.068399 0.998771 86.229863 232.074863 0.382497 0.402712 -1.186758 -0.005686 0.088958 -0.081322 0.120661 0.067794 0.036702 0.054146 0.021420 -0.126495 -0.076480 -0.038806 0.115286 34.016182 49.626938 -6.492646 -10.140257 18.050240 4.649522 34.371368 -0.000001 19 O 22.819282 19.946779 4.905990 -0.390070 29.436682 0.47698823E+03 0.11115693E+05 7.565143 6.830988 0.501490 2.252308 0.995260 25.445886 65.606851 0.716451 0.366852 -1.134158 0.005642 -0.053917 0.011309 0.055378 0.011375 0.017878 0.013165 -0.162367 0.337165 -0.139314 0.023502 0.115811 8.052751 5.795252 0.012354 0.358978 11.443265 -1.223778 6.919737 -0.000000 20 O 10.728459 24.566240 2.665534 -0.563324 40.214286 0.65056297E+03 0.16482239E+05 9.431673 8.083764 0.041427 2.041682 0.995257 29.175681 79.983947 0.641815 0.376677 -1.119957 -0.011399 -0.018213 -0.056044 0.060022 -0.023278 -0.055928 -0.017529 -0.087886 0.016358 -0.088803 0.040420 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-0.067343 0.022951 -0.013581 0.061808 -0.116660 -0.054735 -0.043966 0.098701 4.336603 5.853643 -1.122867 0.622521 3.987369 -0.346513 3.168796 0.000000 507 F -3.165263 6.348021 3.009617 -0.235230 16.309455 0.23012882E+03 0.44081368E+04 4.916240 4.560214 1.090915 2.583791 0.998856 19.360903 43.256477 0.943608 0.338868 -1.173004 0.012668 0.010851 -0.027356 0.032040 -0.009774 -0.071919 0.010163 0.095294 0.081366 -0.062428 -0.041382 0.103810 5.154401 6.038348 0.426092 -1.972527 3.423424 -0.126842 6.001432 -0.000000 508 F -2.969085 25.736360 6.675802 -0.214108 14.735688 0.19886825E+03 0.36846814E+04 4.595602 4.226151 0.847437 2.496344 0.999087 19.143625 42.511263 0.981557 0.336787 -1.171025 0.013586 0.024966 0.021953 0.035914 0.024660 0.054355 0.041738 0.039974 0.115408 -0.057425 -0.037173 0.094597 4.862566 5.223433 1.035141 1.813572 3.769626 1.031305 5.594640 0.000000 509 F 15.969992 15.499006 5.087144 -0.203838 13.084115 0.17472442E+03 0.31409569E+04 4.222205 3.945410 0.958988 2.538078 0.999459 18.959355 41.760699 1.019849 0.334089 -1.170881 -0.022604 0.024544 -0.005971 0.033897 -0.068062 0.023306 -0.013738 0.063016 -0.116542 -0.055657 -0.044044 0.099701 4.332410 5.848007 -1.121227 0.621692 3.983226 -0.345869 3.165996 0.000000 510 F 14.104060 16.318270 5.848555 -0.235279 16.338825 0.23064244E+03 0.44207244E+04 4.923959 4.566872 1.101585 2.586544 0.998824 19.370558 43.300670 0.942372 0.339101 -1.172726 0.012830 0.010326 -0.027705 0.032231 -0.009820 -0.072306 0.010696 0.095822 0.082295 -0.062933 -0.041529 0.104462 5.162762 6.047896 0.427065 -1.977159 3.428188 -0.127240 6.012202 0.000000 511 F -2.969430 5.795863 0.997925 -0.212357 14.715938 0.19853903E+03 0.36770068E+04 4.591045 4.222322 0.858355 2.499992 0.999098 19.132746 42.476074 0.982131 0.336735 -1.171087 0.014517 0.025788 0.024378 0.038341 0.025174 0.055113 0.042554 0.039783 0.117590 -0.058137 -0.037977 0.096113 4.857455 5.217989 1.033493 1.811203 3.765951 1.029377 5.588424 0.000000 512 F -1.298985 25.469255 7.926083 -0.204995 13.092513 0.17486371E+03 0.31440624E+04 4.223798 3.946701 0.958947 2.537705 0.999457 18.966755 41.779925 1.019799 0.334041 -1.170932 -0.021565 0.023977 -0.005913 0.032786 -0.067620 0.023667 -0.014012 0.062758 -0.116533 -0.055199 -0.044233 0.099433 4.334209 5.850921 -1.122081 0.621933 3.984864 -0.346049 3.166843 0.000000 513 F -3.164917 26.288518 0.170594 -0.236780 16.350597 0.23085256E+03 0.44256586E+04 4.925825 4.568386 1.086471 2.581943 0.998795 19.379079 43.320937 0.942412 0.339018 -1.172825 0.011868 0.010482 -0.025037 0.029624 -0.009884 -0.070885 0.010481 0.095379 0.079204 -0.062187 -0.040523 0.102710 5.164970 6.051677 0.427439 -1.977809 3.429316 -0.126979 6.013917 0.000000 514 F 3.534650 25.410031 4.680037 -0.212801 14.724822 0.19867887E+03 0.36802695E+04 4.593080 4.223985 0.840729 2.494602 0.999117 19.137806 42.492139 0.981870 0.336763 -1.171055 0.028780 0.001150 -0.023072 0.036904 -0.029534 -0.063271 0.025800 0.022908 0.115410 -0.057431 -0.036924 0.094355 4.859720 5.026055 -1.145804 -1.798460 3.961209 1.054469 5.591896 0.000000 515 F 4.138552 3.889333 6.268694 -0.205871 13.104270 0.17507076E+03 0.31487707E+04 4.226459 3.949253 0.963716 2.538910 0.999489 18.974997 41.806970 1.019368 0.334078 -1.170880 0.009732 0.029720 0.005550 0.031761 0.006740 0.000216 0.026690 -0.147392 -0.116631 -0.054657 -0.043960 0.098617 4.336739 3.481712 -0.246755 -0.011188 6.359685 0.712342 3.168821 0.000000 516 F 3.915089 5.914909 5.507283 -0.235329 16.311054 0.23015647E+03 0.44088081E+04 4.916569 4.560489 1.091068 2.583829 0.998851 19.362518 43.261082 0.943577 0.338868 -1.173001 0.015708 -0.005448 0.027277 0.031945 -0.036332 0.027166 -0.067299 -0.064447 0.081295 -0.062338 -0.041370 0.103707 5.154754 4.446541 -1.345455 1.096340 5.016001 -1.645222 6.001720 0.000000 517 F 3.534822 5.469235 7.518975 -0.212227 14.712893 0.19848475E+03 0.36757319E+04 4.590279 4.221622 0.858605 2.500090 0.999092 19.131800 42.471719 0.982260 0.336715 -1.171110 0.029720 0.000310 -0.024429 0.038473 -0.029936 -0.064428 0.026409 0.023793 0.117596 -0.058244 -0.037916 0.096160 4.856630 5.023219 -1.145180 -1.796763 3.959190 1.053674 5.587482 0.000000 518 F 21.407356 13.859881 0.590817 -0.205002 13.091384 0.17484699E+03 0.31436804E+04 4.223476 3.946449 0.960483 2.538223 0.999458 18.966512 41.778575 1.019858 0.334030 -1.170944 0.009907 0.030700 0.005853 0.032785 0.006609 0.000323 0.027420 -0.148641 -0.116528 -0.055262 -0.044204 0.099466 4.333821 3.479250 -0.246791 -0.011228 6.355509 0.711524 3.166705 0.000000 519 F 21.183894 15.885457 8.346306 -0.236743 16.349699 0.23083561E+03 0.44252321E+04 4.925563 4.568152 1.088058 2.582483 0.998803 19.378263 43.317967 0.942461 0.339008 -1.172839 0.015001 -0.005001 0.025064 0.029635 -0.036339 0.026380 -0.066628 -0.064728 0.079228 -0.062150 -0.040545 0.102694 5.164699 4.454784 -1.349127 1.098808 5.025496 -1.649127 6.013817 0.000000 520 F 20.803627 15.439782 1.841098 -0.213993 14.733890 0.19884165E+03 0.36840531E+04 4.595132 4.225804 0.847329 2.496296 0.999084 19.142723 42.508011 0.981624 0.336777 -1.171038 0.028486 0.000584 -0.022044 0.036023 -0.029768 -0.063415 0.026312 0.022660 0.115553 -0.057564 -0.037217 0.094780 4.861999 5.028888 -1.146852 -1.799536 3.963051 1.054632 5.594058 0.000000 521 F 4.138379 23.830130 3.429756 -0.203843 13.084538 0.17472969E+03 0.31410776E+04 4.222323 3.945489 0.959025 2.538096 0.999459 18.959432 41.761146 1.019830 0.334092 -1.170877 0.009961 0.031853 0.005970 0.033904 0.006732 0.000235 0.027058 -0.149377 -0.116560 -0.055646 -0.044050 0.099696 4.332568 3.478554 -0.246959 -0.011335 6.353103 0.711415 3.166047 0.000000 522 F 3.914916 25.855706 2.668345 -0.235274 16.337267 0.23061604E+03 0.44200846E+04 4.923587 4.566562 1.101782 2.586625 0.998822 19.370098 43.298756 0.942420 0.339094 -1.172734 0.015366 -0.005940 0.027708 0.032236 -0.036584 0.026883 -0.067972 -0.064928 0.082270 -0.062935 -0.041530 0.104465 5.162356 4.452609 -1.347770 1.098574 5.022852 -1.648373 6.011606 0.000000 523 F -6.503907 20.267126 4.680037 -0.212794 14.725122 0.19868423E+03 0.36803948E+04 4.593166 4.224064 0.841071 2.494727 0.999119 19.137754 42.492218 0.981853 0.336766 -1.171051 -0.015381 0.024341 -0.023073 0.036898 0.004852 0.009295 -0.067699 -0.062616 0.115394 -0.057437 -0.036921 0.094358 4.859804 3.235148 0.111746 -0.013927 5.752275 -2.084754 5.591989 0.000000 524 F 29.100935 1.639125 6.268694 -0.205913 13.103997 0.17506632E+03 0.31486703E+04 4.226374 3.949178 0.963104 2.538694 0.999490 18.975017 41.806851 1.019388 0.334074 -1.170884 -0.030591 -0.006388 0.005598 0.031749 0.060395 -0.023299 -0.013116 0.085427 -0.116321 -0.054666 -0.043893 0.098559 4.336637 5.426427 1.369524 -0.611329 4.414683 -0.365844 3.168800 0.000000 525 F 27.458467 0.432813 5.507283 -0.235293 16.311674 0.23016864E+03 0.44091027E+04 4.916715 4.560631 1.091155 2.583823 0.998859 19.362537 43.261529 0.943555 0.338871 -1.172997 -0.003124 0.016341 0.027329 0.031994 0.046065 0.044738 0.057144 -0.030847 0.081492 -0.062402 -0.041323 0.103724 5.154883 3.708567 0.919394 0.876618 5.754084 1.772021 6.001997 -0.000000 526 F 28.034565 0.326330 7.518975 -0.212331 14.718480 0.19858177E+03 0.36780091E+04 4.591623 4.222817 0.858785 2.500019 0.999099 19.134425 42.481503 0.982056 0.336741 -1.171077 -0.015073 0.025472 -0.024455 0.038394 0.004708 0.009366 -0.069040 -0.063617 0.117794 -0.058288 -0.037910 0.096199 4.858058 3.234334 0.111965 -0.014153 5.750620 -2.083596 5.589220 0.000000 527 F 11.831440 11.609673 0.590817 -0.204868 13.091838 0.17485201E+03 0.31437997E+04 4.223665 3.946584 0.959968 2.537997 0.999454 18.966140 41.778230 1.019808 0.334044 -1.170930 -0.031690 -0.006753 0.005955 0.032944 0.061026 -0.024042 -0.013469 0.085963 -0.116565 -0.055284 -0.044268 0.099552 4.334078 5.422952 1.369118 -0.610631 4.412481 -0.365577 3.166800 0.000000 528 F 10.188971 10.403361 8.346306 -0.236710 16.351820 0.23087204E+03 0.44261324E+04 4.926161 4.568659 1.086780 2.582061 0.998787 19.378964 43.321397 0.942358 0.339029 -1.172813 -0.003153 0.015523 0.025102 0.029682 0.046192 0.044526 0.056142 -0.030528 0.079425 -0.062170 -0.040526 0.102695 5.165374 3.714853 0.921816 0.878978 5.766687 1.776452 6.014581 0.000000 529 F 10.765070 10.296877 1.841098 -0.213910 14.734445 0.19884626E+03 0.36841759E+04 4.595419 4.225991 0.847138 2.496273 0.999091 19.142126 42.507506 0.981549 0.336799 -1.171014 -0.014822 0.024431 -0.022098 0.036123 0.004950 0.008965 -0.068051 -0.062891 0.115461 -0.057489 -0.037262 0.094751 4.862391 3.236435 0.111937 -0.013597 5.756174 -2.086135 5.594566 0.000000 530 F -5.437537 21.579922 3.429756 -0.203836 13.084272 0.17472722E+03 0.31410234E+04 4.222262 3.945466 0.959028 2.538099 0.999459 18.959349 41.760952 1.019831 0.334093 -1.170876 -0.032559 -0.007302 0.005969 0.033898 0.061316 -0.023551 -0.013320 0.086365 -0.116555 -0.055650 -0.044049 0.099699 4.332459 5.420508 1.368064 -0.610403 4.410849 -0.365471 3.166018 0.000000 531 F -7.080006 20.373609 2.668345 -0.235265 16.337772 0.23062489E+03 0.44202972E+04 4.923714 4.566672 1.101821 2.586644 0.998825 19.370063 43.298906 0.942402 0.339098 -1.172731 -0.002536 0.016275 0.027705 0.032232 0.046401 0.045415 0.057266 -0.030902 0.082273 -0.062929 -0.041527 0.104456 5.162489 3.713128 0.920808 0.878294 5.762568 1.775687 6.011771 0.000000 532 F 2.969258 14.144933 4.680037 -0.212793 14.725057 0.19868249E+03 0.36803560E+04 4.593162 4.224047 0.840925 2.494680 0.999118 19.137757 42.492242 0.981854 0.336767 -1.171051 -0.013392 -0.025497 -0.023074 0.036903 0.024687 0.053979 0.041891 0.039710 0.115406 -0.057432 -0.036921 0.094353 4.859808 5.219596 1.034059 1.812423 3.767647 1.030358 5.592181 0.000000 533 F 18.568481 24.382287 6.268694 -0.205817 13.104013 0.17506744E+03 0.31486937E+04 4.226341 3.949156 0.963001 2.538615 0.999486 18.975207 41.807219 1.019405 0.334068 -1.170890 0.020890 -0.023436 0.005529 0.031878 -0.067343 0.022951 -0.013581 0.061808 -0.116660 -0.054735 -0.043966 0.098701 4.336603 5.853643 -1.122867 0.622521 3.987369 -0.346513 3.168796 0.000000 534 F 20.434413 23.563024 5.507283 -0.235230 16.309455 0.23012883E+03 0.44081369E+04 4.916240 4.560214 1.090915 2.583791 0.998856 19.360903 43.256477 0.943608 0.338868 -1.173004 -0.012668 -0.010851 0.027356 0.032040 -0.009774 -0.071919 0.010163 0.095294 0.081366 -0.062428 -0.041382 0.103810 5.154401 6.038348 0.426092 -1.972527 3.423424 -0.126842 6.001432 0.000000 535 F 20.238580 24.115182 7.518975 -0.212357 14.715937 0.19853901E+03 0.36770065E+04 4.591044 4.222322 0.858355 2.499992 0.999098 19.132746 42.476073 0.982131 0.336735 -1.171087 -0.014517 -0.025788 -0.024378 0.038341 0.025174 0.055113 0.042554 0.039783 0.117590 -0.058137 -0.037977 0.096113 4.857454 5.217989 1.033493 1.811203 3.765950 1.029377 5.588424 0.000000 536 F 18.568135 4.441790 0.590817 -0.204995 13.092513 0.17486372E+03 0.31440625E+04 4.223799 3.946701 0.958947 2.537705 0.999457 18.966754 41.779924 1.019799 0.334041 -1.170932 0.021565 -0.023977 0.005913 0.032786 -0.067620 0.023667 -0.014012 0.062758 -0.116533 -0.055199 -0.044233 0.099433 4.334210 5.850921 -1.122081 0.621933 3.984864 -0.346049 3.166843 0.000000 537 F 20.434067 3.622527 8.346306 -0.236780 16.350596 0.23085254E+03 0.44256581E+04 4.925825 4.568386 1.086471 2.581943 0.998795 19.379079 43.320936 0.942412 0.339017 -1.172825 -0.011868 -0.010482 0.025037 0.029624 -0.009884 -0.070885 0.010481 0.095379 0.079204 -0.062187 -0.040523 0.102710 5.164970 6.051677 0.427438 -1.977809 3.429316 -0.126979 6.013917 0.000000 538 F 20.238235 4.174685 1.841098 -0.214108 14.735687 0.19886823E+03 0.36846809E+04 4.595601 4.226151 0.847437 2.496344 0.999087 19.143625 42.511262 0.981557 0.336787 -1.171025 -0.013586 -0.024966 -0.021953 0.035914 0.024660 0.054355 0.041738 0.039974 0.115408 -0.057425 -0.037173 0.094597 4.862566 5.223433 1.035141 1.813572 3.769626 1.031305 5.594639 0.000000 539 F 1.299158 14.412039 3.429756 -0.203838 13.084114 0.17472440E+03 0.31409562E+04 4.222205 3.945409 0.958988 2.538078 0.999459 18.959355 41.760697 1.019849 0.334089 -1.170881 0.022604 -0.024544 0.005971 0.033897 -0.068062 0.023306 -0.013738 0.063016 -0.116542 -0.055657 -0.044044 0.099701 4.332409 5.848006 -1.121226 0.621692 3.983226 -0.345869 3.165996 0.000000 540 F 3.165090 13.592775 2.668345 -0.235279 16.338824 0.23064243E+03 0.44207243E+04 4.923959 4.566872 1.101585 2.586544 0.998824 19.370558 43.300670 0.942372 0.339101 -1.172726 -0.012830 -0.010326 0.027705 0.032231 -0.009820 -0.072306 0.010696 0.095822 0.082295 -0.062933 -0.041529 0.104462 5.162762 6.047896 0.427065 -1.977159 3.428188 -0.127240 6.012202 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000007 The total net atomic charge of the unit cell is 0.000002 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= 546746 The rms potential error without charges in kcal/mol is= 0.95108 The rms potential error with partial charges in kcal/mol is= 0.33693 The RRMSE value at monopole order= 0.35425 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.34195 The RRMSE value at monopole order with cloud penetration is= 0.35954 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.26844 The RRMSE value at dipole order= 0.28225 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.26825 The RRMSE value at dipole order with cloud penetration= 0.28205 ****************************************************** 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.