292 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.805000 0.000000 0.000000 }, { -4.851663 16.441093 0.000000 }, { 0.000000 0.000000 21.544000 }] Zn 6.189976 11.956785 12.324461 1.032407 Zn 3.538333 13.621774 13.365898 0.826155 Zn -1.008366 6.012179 11.472611 0.824686 Zn 6.665861 4.484308 1.552461 1.032406 Zn 9.317504 2.819319 2.593898 0.826156 Zn 2.059203 10.428914 0.700611 0.824688 Zn 0.763361 4.484308 9.219539 1.032405 Zn 3.415004 2.819319 8.178102 0.826156 Zn 7.961703 10.428914 10.071389 0.824684 Zn 0.287476 11.956785 19.991539 1.032410 Zn -2.364167 13.621774 18.950102 0.826156 Zn 4.894134 6.012179 20.843389 0.824684 H 0.940332 13.179180 14.645611 0.091456 H -0.880876 14.338277 15.462129 0.123631 H 3.895147 0.093714 15.319938 0.113307 H 5.579878 1.241303 14.117783 0.129143 H 2.566212 16.370396 13.301266 0.099112 H -0.614776 6.043746 14.445252 0.089065 H -1.583803 6.831274 16.306654 0.120377 H 8.234443 7.995304 16.138610 0.101600 H 7.324918 8.393178 14.050997 0.130625 H 8.344837 7.469189 12.232683 0.094113 H -3.222406 15.252402 12.583850 0.118708 H 2.952710 0.623117 12.135735 0.104333 H 2.009551 2.711136 11.915986 0.112677 H 10.176537 1.117994 12.551534 0.122486 H 4.276218 8.475383 13.383133 0.114900 H 2.806414 6.719475 13.729991 0.099691 H 2.574596 5.068789 12.129272 0.116544 H 5.423419 6.800036 9.929630 0.121940 H -0.491369 9.405949 12.598931 0.113736 H 1.156645 9.221809 14.236275 0.101992 H 0.878287 10.269107 16.265720 0.109208 H -2.535975 11.918148 14.986006 0.125438 H 0.110505 3.261913 3.873611 0.091456 H 1.931713 2.102816 4.690129 0.123631 H -2.844310 16.347379 4.547938 0.113307 H 7.275959 15.199790 3.345783 0.129143 H 10.289625 0.070697 2.529266 0.099113 H 1.665613 10.397347 3.673252 0.089065 H 2.634640 9.609819 5.534654 0.120377 H 4.621394 8.445789 5.366610 0.101600 H 5.530919 8.047915 3.278997 0.130625 H 4.511000 8.971904 1.460683 0.094113 H 4.273243 1.188691 1.811850 0.118708 H -1.901873 15.817976 1.363735 0.104334 H -0.958714 13.729957 1.143986 0.112677 H 2.679300 15.323099 1.779534 0.122487 H 8.579619 7.965710 2.611133 0.114899 H -1.755577 9.721618 2.957991 0.099690 H -1.523759 11.372304 1.357272 0.116544 H 7.432418 9.641057 20.701630 0.121939 H 1.542206 7.035144 1.826931 0.113736 H -0.105808 7.219284 3.464275 0.101992 H 0.172550 6.171986 5.493720 0.109208 H 3.586812 4.522945 4.214006 0.125438 H 6.013005 3.261913 6.898389 0.091456 H 7.834213 2.102816 6.081871 0.123631 H 3.058190 16.347379 6.224062 0.113307 H 1.373459 15.199790 7.426217 0.129143 H 4.387125 0.070697 8.242734 0.099113 H 7.568113 10.397347 7.098748 0.089065 H 8.537140 9.609819 5.237346 0.120377 H -1.281106 8.445789 5.405390 0.101600 H -0.371581 8.047915 7.493003 0.130625 H -1.391500 8.971904 9.311317 0.094113 H 10.175743 1.188691 8.960150 0.118708 H 4.000627 15.817976 9.408265 0.104333 H 4.943786 13.729957 9.628014 0.112677 H -3.223200 15.323099 8.992466 0.122487 H 2.677119 7.965710 8.160867 0.114899 H 4.146923 9.721618 7.814009 0.099691 H 4.378741 11.372304 9.414728 0.116544 H 1.529918 9.641057 11.614370 0.121940 H 7.444706 7.035144 8.945069 0.113736 H 5.796692 7.219284 7.307725 0.101993 H 6.075050 6.171986 5.278280 0.109208 H 9.489312 4.522945 6.557994 0.125438 H 6.842832 13.179180 17.670389 0.091456 H 5.021624 14.338277 16.853871 0.123631 H 9.797647 0.093714 16.996062 0.113307 H -0.322622 1.241303 18.198217 0.129143 H -3.336288 16.370396 19.014734 0.099112 H 5.287724 6.043746 17.870748 0.089065 H 4.318697 6.831274 16.009346 0.120377 H 2.331943 7.995304 16.177390 0.101601 H 1.422418 8.393178 18.265003 0.130625 H 2.442337 7.469189 20.083317 0.094113 H 2.680094 15.252402 19.732150 0.118708 H 8.855210 0.623117 20.180265 0.104334 H 7.912051 2.711136 20.400014 0.112677 H 4.274037 1.117994 19.764466 0.122486 H -1.626282 8.475383 18.932867 0.114899 H 8.708914 6.719475 18.586009 0.099691 H 8.477096 5.068789 20.186728 0.116544 H -0.479081 6.800036 0.842370 0.121939 H 5.411131 9.405949 19.717069 0.113736 H 7.059145 9.221809 18.079725 0.101992 H 6.780787 10.269107 16.050280 0.109208 H 3.366525 11.918148 17.329994 0.125439 C 0.928074 14.104814 14.557281 0.111978 C -0.185441 14.801916 15.052793 -0.107837 C -0.245491 16.069524 14.945073 -0.025968 C 5.618527 0.322245 14.257819 -0.148862 C 1.880317 15.954437 13.773079 0.068661 C -1.416215 6.507385 14.363385 0.089814 C -1.979467 6.975956 15.477210 -0.137253 C 8.654659 7.671414 15.373798 -0.020429 C 8.101615 7.893369 14.147945 -0.126631 C 8.733434 7.352457 13.070745 0.111569 C 5.990625 14.990989 12.762666 0.605911 C 6.827593 16.219138 12.583850 -0.028850 C -3.611501 16.090898 12.478285 -0.092338 C 2.032743 0.728340 12.217602 -0.094821 C 1.469995 1.971287 12.077566 -0.102362 C 0.076258 2.125833 12.176669 -0.020322 C 11.095954 1.022636 12.452432 -0.129128 C -0.556498 3.474003 11.974155 0.579069 C 5.877339 8.998210 11.334298 0.603683 C 4.997774 7.842401 11.607907 -0.033337 C 4.209314 7.798010 12.749739 -0.107840 C 3.318281 6.749069 12.954407 -0.098496 C 3.193215 5.752738 12.008626 -0.092756 C 3.979023 5.774112 10.894801 -0.012665 C 4.886502 6.803324 10.687978 -0.119774 C 3.857741 4.716950 9.836990 0.590588 C -2.699254 10.887292 12.557998 0.597499 C -1.662594 10.714660 13.639506 -0.029019 C -0.567980 9.869588 13.402522 -0.092708 C 0.401277 9.741348 14.389238 -0.093455 C 0.239424 10.385838 15.600010 -0.106977 C -0.860898 11.206249 15.847766 -0.040982 C -1.801112 11.364083 14.843816 -0.130040 C -0.992237 11.903351 17.153333 0.607149 C 0.122763 2.336279 3.785281 0.111978 C 1.236278 1.639177 4.280793 -0.107837 C 1.296328 0.371569 4.173073 -0.025968 C -4.567690 16.118848 3.485819 -0.148861 C 10.975520 0.486656 3.001079 0.068660 C 2.467052 9.933708 3.591385 0.089814 C 3.030304 9.465137 4.705210 -0.137253 C 4.201178 8.769679 4.601798 -0.020429 C 4.754222 8.547724 3.375945 -0.126631 C 4.122403 9.088636 2.298745 0.111569 C 6.865212 1.450104 1.990666 0.605911 C 6.028244 0.221955 1.811850 -0.028849 C 4.662338 0.350195 1.706285 -0.092338 C -0.981906 15.712753 1.445602 -0.094822 C -0.419158 14.469806 1.305566 -0.102363 C 0.974579 14.315260 1.404669 -0.020322 C 1.759883 15.418457 1.680432 -0.129128 C 1.607335 12.967090 1.202155 0.579070 C 6.978498 7.442883 0.562298 0.603682 C 7.858063 8.598692 0.835907 -0.033337 C 8.646523 8.643083 1.977739 -0.107840 C -2.267444 9.692024 2.182407 -0.098496 C -2.142378 10.688355 1.236626 -0.092756 C -2.928186 10.666981 0.122801 -0.012665 C 7.969335 9.637769 21.459978 -0.119774 C -2.806904 11.724143 20.608990 0.590589 C 3.750091 5.553801 1.785998 0.597500 C 2.713431 5.726433 2.867506 -0.029019 C 1.618817 6.571505 2.630522 -0.092708 C 0.649560 6.699745 3.617238 -0.093455 C 0.811413 6.055255 4.828010 -0.106977 C 1.911735 5.234844 5.075766 -0.040982 C 2.851949 5.077010 4.071816 -0.130040 C 2.043074 4.537742 6.381333 0.607149 C 6.025263 2.336279 6.986719 0.111978 C 7.138778 1.639177 6.491207 -0.107837 C 7.198828 0.371569 6.598927 -0.025968 C 1.334810 16.118848 7.286181 -0.148861 C 5.073020 0.486656 7.770921 0.068660 C 8.369552 9.933708 7.180615 0.089814 C 8.932804 9.465137 6.066790 -0.137253 C -1.701322 8.769679 6.170202 -0.020429 C -1.148278 8.547724 7.396055 -0.126631 C -1.780097 9.088636 8.473255 0.111569 C 0.962712 1.450104 8.781334 0.605911 C 0.125744 0.221955 8.960150 -0.028850 C 10.564838 0.350195 9.065715 -0.092337 C 4.920594 15.712753 9.326398 -0.094821 C 5.483342 14.469806 9.466434 -0.102363 C 6.877079 14.315260 9.367331 -0.020322 C -4.142617 15.418457 9.091568 -0.129128 C 7.509835 12.967090 9.569845 0.579070 C 1.075998 7.442883 10.209702 0.603682 C 1.955563 8.598692 9.936093 -0.033337 C 2.744023 8.643083 8.794261 -0.107840 C 3.635056 9.692024 8.589593 -0.098496 C 3.760122 10.688355 9.535374 -0.092757 C 2.974314 10.666981 10.649199 -0.012665 C 2.066835 9.637769 10.856022 -0.119774 C 3.095596 11.724143 11.707010 0.590589 C 9.652591 5.553801 8.986002 0.597499 C 8.615931 5.726433 7.904494 -0.029019 C 7.521317 6.571505 8.141478 -0.092708 C 6.552060 6.699745 7.154762 -0.093456 C 6.713913 6.055255 5.943990 -0.106976 C 7.814235 5.234844 5.696234 -0.040983 C 8.754449 5.077010 6.700184 -0.130039 C 7.945574 4.537742 4.390667 0.607150 C 6.830574 14.104814 17.758719 0.111978 C 5.717059 14.801916 17.263207 -0.107837 C 5.657009 16.069524 17.370927 -0.025968 C 11.521027 0.322245 18.058181 -0.148861 C -4.022183 15.954437 18.542921 0.068660 C 4.486285 6.507385 17.952615 0.089814 C 3.923033 6.975956 16.838790 -0.137253 C 2.752159 7.671414 16.942202 -0.020430 C 2.199115 7.893369 18.168055 -0.126631 C 2.830934 7.352457 19.245255 0.111569 C 0.088125 14.990989 19.553334 0.605911 C 0.925093 16.219138 19.732150 -0.028850 C 2.290999 16.090898 19.837715 -0.092337 C 7.935243 0.728340 20.098398 -0.094822 C 7.372495 1.971287 20.238434 -0.102362 C 5.978758 2.125833 20.139331 -0.020322 C 5.193454 1.022636 19.863568 -0.129128 C 5.346002 3.474003 20.341845 0.579070 C -0.025161 8.998210 20.981702 0.603682 C -0.904726 7.842401 20.708093 -0.033337 C -1.693186 7.798010 19.566261 -0.107840 C 9.220781 6.749069 19.361593 -0.098496 C 9.095715 5.752738 20.307374 -0.092756 C 9.881523 5.774112 21.421199 -0.012665 C -1.015998 6.803324 0.084022 -0.119774 C 9.760241 4.716950 0.935010 0.590589 C 3.203246 10.887292 19.758002 0.597500 C 4.239906 10.714660 18.676494 -0.029019 C 5.334520 9.869588 18.913478 -0.092708 C 6.303777 9.741348 17.926762 -0.093455 C 6.141924 10.385838 16.715990 -0.106976 C 5.041602 11.206249 16.468234 -0.040983 C 4.101388 11.364083 17.472184 -0.130040 C 4.910263 11.903351 15.162667 0.607149 N 1.944183 14.681896 13.979902 -0.191942 N -1.921730 6.660287 13.141840 -0.198209 N 10.911654 1.759197 3.207902 -0.191943 N 2.972567 9.780806 2.369840 -0.198209 N 5.009154 1.759197 7.564098 -0.191943 N 8.875067 9.780806 8.402160 -0.198208 N -3.958317 14.681896 18.336098 -0.191942 N 3.980770 6.660287 19.174160 -0.198208 O 4.773753 15.142247 13.085826 -0.563833 O 6.566647 13.891079 12.557998 -0.557483 O 10.086240 3.676228 12.308087 -0.535413 O 0.174619 4.412789 11.424783 -0.606456 O 5.776850 9.974811 12.090493 -0.571960 O 6.676781 8.937378 10.354046 -0.551798 O 2.801837 4.006694 9.789594 -0.592615 O 4.785489 4.493351 9.057098 -0.528931 O -2.522685 10.232936 11.480798 -0.548477 O 8.169903 11.658379 12.782055 -0.547232 O -1.955215 12.702388 17.273979 -0.560254 O -0.171396 11.613988 18.028019 -0.555800 O 8.082084 1.298846 2.313826 -0.563833 O 6.289190 2.550014 1.785998 -0.557483 O 2.769597 12.764865 1.536087 -0.535414 O 0.876218 12.028304 0.652783 -0.606457 O 7.078987 6.466282 1.318493 -0.571960 O 6.179056 7.503715 21.126046 -0.551798 O -1.751000 12.434399 20.561594 -0.592616 O 8.070348 11.947742 19.829098 -0.528931 O 3.573522 6.208157 0.708798 -0.548477 O 4.685934 4.782714 2.010055 -0.547232 O 3.006052 3.738705 6.501979 -0.560255 O 1.222233 4.827105 7.256019 -0.555800 O 2.179584 1.298846 8.458174 -0.563834 O 0.386690 2.550014 8.986002 -0.557483 O -3.132903 12.764865 9.235913 -0.535413 O 6.778718 12.028304 10.119217 -0.606456 O 1.176487 6.466282 9.453507 -0.571959 O 0.276556 7.503715 11.189954 -0.551799 O 4.151500 12.434399 11.754406 -0.592615 O 2.167848 11.947742 12.486902 -0.528931 O 9.476022 6.208157 10.063202 -0.548477 O -1.216566 4.782714 8.761945 -0.547231 O 8.908552 3.738705 4.270021 -0.560255 O 7.124733 4.827105 3.515981 -0.555800 O -1.128747 15.142247 19.230174 -0.563833 O 0.664147 13.891079 19.758002 -0.557484 O 4.183740 3.676228 20.007913 -0.535414 O 6.077119 4.412789 20.891217 -0.606455 O -0.125650 9.974811 20.225507 -0.571960 O 0.774281 8.937378 0.417954 -0.551799 O 8.704337 4.006694 0.982406 -0.592615 O -1.117011 4.493351 1.714902 -0.528931 O 3.379815 10.232936 20.835202 -0.548478 O 2.267403 11.658379 19.533945 -0.547232 O 3.947285 12.702388 15.042021 -0.560254 O 5.731104 11.613988 14.287981 -0.555800 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 6.189976 11.956785 12.324461 1.032407 86.799694 0.14790257E+04 0.44808879E+05 17.634895 13.913001 0.114954 1.914388 0.998881 44.388945 122.036571 0.411927 0.490792 -1.076415 0.014319 -0.002037 0.012216 0.018932 0.051371 0.052225 -0.044349 -0.006889 0.028365 -0.099306 0.045657 0.053649 21.612542 20.743050 -0.008997 -1.304272 25.424498 1.114840 18.670078 0.000005 2 Zn 3.538333 13.621774 13.365898 0.826155 87.966865 0.19101962E+04 0.61161303E+05 16.306096 14.371652 0.293083 1.945274 0.997528 47.284358 129.908957 0.471781 0.405477 -1.138878 0.042035 -0.021993 -0.015565 0.049929 0.040768 0.023967 -0.026046 -0.087003 0.156431 -0.092788 0.026666 0.066122 18.053167 19.269982 -1.244475 -1.797165 18.960744 1.658819 15.928775 0.000006 3 Zn -1.008366 6.012179 11.472611 0.824686 94.230011 0.19994262E+04 0.64759451E+05 17.068998 14.679134 0.249900 1.931424 0.997851 47.554767 131.447658 0.467931 0.404135 -1.139712 0.017563 -0.004920 -0.041717 0.045529 -0.008102 0.062171 -0.023295 -0.011084 -0.158292 -0.090403 0.023690 0.066713 20.050520 16.675978 -1.962353 -2.307885 21.688744 2.987661 21.786838 0.000004 4 Zn 6.665861 4.484308 1.552461 1.032406 86.799683 0.14790256E+04 0.44808876E+05 17.634897 13.913004 0.114953 1.914387 0.998881 44.388948 122.036602 0.411927 0.490792 -1.076414 -0.014319 0.002037 0.012216 0.018932 0.051371 -0.052225 0.044349 -0.006889 0.028365 -0.099306 0.045657 0.053649 21.612545 20.743054 -0.008997 1.304273 25.424500 -1.114841 18.670081 0.000005 5 Zn 9.317504 2.819319 2.593898 0.826156 87.966844 0.19101954E+04 0.61161272E+05 16.306090 14.371647 0.293085 1.945275 0.997528 47.284355 129.908924 0.471781 0.405477 -1.138878 -0.042035 0.021993 -0.015565 0.049929 0.040768 -0.023967 0.026046 -0.087003 0.156430 -0.092788 0.026666 0.066122 18.053161 19.269975 -1.244476 1.797165 18.960737 -1.658818 15.928771 0.000005 6 Zn 2.059203 10.428914 0.700611 0.824688 94.229956 0.19994247E+04 0.64759385E+05 17.068986 14.679124 0.249903 1.931425 0.997851 47.554756 131.447580 0.467931 0.404135 -1.139712 -0.017563 0.004920 -0.041717 0.045529 -0.008102 -0.062171 0.023294 -0.011084 -0.158292 -0.090403 0.023690 0.066713 20.050506 16.675966 -1.962352 2.307883 21.688729 -2.987658 21.786821 0.000004 7 Zn 0.763361 4.484308 9.219539 1.032405 86.799653 0.14790250E+04 0.44808858E+05 17.634901 13.913006 0.114951 1.914386 0.998881 44.388953 122.036653 0.411927 0.490792 -1.076414 -0.014319 0.002037 -0.012216 0.018932 0.051371 0.052225 -0.044349 -0.006888 0.028365 -0.099306 0.045657 0.053649 21.612549 20.743059 -0.008998 -1.304273 25.424502 1.114841 18.670084 0.000005 8 Zn 3.415004 2.819319 8.178102 0.826156 87.966833 0.19101951E+04 0.61161259E+05 16.306088 14.371645 0.293086 1.945275 0.997528 47.284353 129.908912 0.471781 0.405477 -1.138879 -0.042035 0.021993 0.015564 0.049928 0.040768 0.023967 -0.026046 -0.087003 0.156430 -0.092788 0.026666 0.066122 18.053159 19.269972 -1.244474 -1.797163 18.960735 1.658818 15.928769 0.000005 9 Zn 7.961703 10.428914 10.071389 0.824684 94.230014 0.19994266E+04 0.64759470E+05 17.069008 14.679143 0.249895 1.931423 0.997851 47.554759 131.447689 0.467930 0.404136 -1.139712 -0.017562 0.004920 0.041716 0.045529 -0.008102 0.062171 -0.023295 -0.011084 -0.158292 -0.090403 0.023690 0.066713 20.050531 16.675985 -1.962355 -2.307887 21.688757 2.987663 21.786849 0.000004 10 Zn 0.287476 11.956785 19.991539 1.032410 86.799700 0.14790257E+04 0.44808872E+05 17.634884 13.912993 0.114957 1.914389 0.998881 44.388927 122.036451 0.411928 0.490791 -1.076415 0.014319 -0.002037 -0.012216 0.018932 0.051371 -0.052226 0.044349 -0.006889 0.028365 -0.099306 0.045657 0.053649 21.612530 20.743039 -0.008996 1.304271 25.424484 -1.114840 18.670066 0.000005 11 Zn -2.364167 13.621774 18.950102 0.826156 87.966874 0.19101962E+04 0.61161303E+05 16.306093 14.371649 0.293085 1.945275 0.997528 47.284366 129.908961 0.471781 0.405477 -1.138879 0.042035 -0.021993 0.015565 0.049929 0.040768 -0.023967 0.026046 -0.087003 0.156431 -0.092788 0.026666 0.066122 18.053165 19.269978 -1.244475 1.797164 18.960743 -1.658819 15.928773 0.000005 12 Zn 4.894134 6.012179 20.843389 0.824684 94.230054 0.19994276E+04 0.64759511E+05 17.069010 14.679144 0.249897 1.931423 0.997851 47.554774 131.447728 0.467930 0.404136 -1.139712 0.017563 -0.004920 0.041717 0.045529 -0.008102 -0.062171 0.023295 -0.011085 -0.158292 -0.090403 0.023690 0.066713 20.050534 16.675987 -1.962355 2.307888 21.688762 -2.987663 21.786852 0.000004 13 H 0.940332 13.179180 14.645611 0.091456 1.055508 0.75393922E+01 0.73711499E+02 1.768982 1.646344 -1.212710 2.297746 0.994689 3.788230 10.960002 0.464698 1.348143 -0.692308 0.001002 -0.046388 0.001133 0.046413 -0.001338 -0.002731 -0.000139 -0.014772 -0.027231 -0.010122 -0.001924 0.012045 1.809537 1.525728 0.020435 -0.082501 2.501355 -0.107556 1.401527 -0.000001 14 H -0.880876 14.338277 15.462129 0.123631 0.984313 0.68616565E+01 0.64974196E+02 1.645518 1.539605 -0.991401 2.415044 0.998145 3.393397 9.399609 0.499313 1.295451 -0.705161 -0.031030 -0.011061 0.015230 0.036293 -0.001910 -0.007759 0.000658 0.006063 -0.034203 -0.014044 0.002223 0.011821 1.681578 1.828080 0.381064 -0.345983 1.692109 -0.277568 1.524544 -0.000003 15 H 3.895147 0.093714 15.319938 0.113307 1.114213 0.80195980E+01 0.77492993E+02 1.685037 1.589798 -0.731665 2.536474 0.999784 3.148505 8.287284 0.536332 1.181851 -0.735167 -0.027540 0.014186 0.018198 0.035929 -0.000567 -0.013312 -0.000238 -0.007568 -0.027614 -0.018427 0.008332 0.010096 1.699126 1.934922 -0.410179 -0.268175 1.652686 0.164625 1.509770 -0.000003 16 H 5.579878 1.241303 14.117783 0.129143 1.041021 0.72245084E+01 0.67431541E+02 1.545819 1.459175 -0.787197 2.514242 0.999804 3.008673 7.568457 0.593764 1.105192 -0.754026 -0.004171 0.041429 -0.004985 0.041935 -0.002983 -0.013651 -0.005752 -0.013968 -0.041841 -0.023423 0.008317 0.015105 1.565282 1.314517 -0.066443 0.008672 2.107919 -0.159585 1.273412 -0.000002 17 H 2.566212 16.370396 13.301266 0.099112 1.194864 0.84168102E+01 0.82723279E+02 1.780828 1.636196 -1.000879 2.400914 0.998168 3.399196 9.168525 0.522482 1.192763 -0.729905 0.035346 0.024218 -0.025431 0.049825 0.005174 -0.012085 -0.009609 -0.019823 -0.024528 -0.019594 -0.001410 0.021004 1.827081 2.187649 0.320248 -0.478003 1.654829 -0.269539 1.638765 -0.000002 18 H -0.614776 6.043746 14.445252 0.089065 1.166153 0.84929922E+01 0.83321911E+02 1.737956 1.635828 -0.706362 2.535336 0.999836 3.280478 8.724098 0.528399 1.181533 -0.734604 0.038375 -0.023907 0.007969 0.045910 -0.015919 0.003657 -0.000953 0.016042 0.015335 -0.020430 0.004003 0.016427 1.766112 2.124547 -0.464689 -0.005663 1.674806 0.039190 1.498983 -0.000002 19 H -1.583803 6.831274 16.306654 0.120377 1.100577 0.76931056E+01 0.74159013E+02 1.708541 1.582357 -0.834692 2.485346 0.999434 3.303155 8.913161 0.520602 1.220501 -0.723481 0.015389 -0.003901 0.030223 0.034139 -0.014255 0.004412 0.003128 0.012403 0.020264 -0.019879 0.006981 0.012898 1.779139 1.529914 -0.078685 0.329939 1.344480 -0.116518 2.463022 -0.000004 20 H 8.234443 7.995304 16.138610 0.101600 0.988958 0.66939087E+01 0.62889412E+02 1.642726 1.512729 -0.746125 2.520627 0.999709 3.391413 9.306242 0.508551 1.281958 -0.708194 -0.015762 0.016423 0.030046 0.037695 -0.009346 -0.000013 0.005245 0.006688 0.026015 -0.015049 0.003978 0.011071 1.728328 1.598850 -0.232132 -0.426058 1.409028 0.300073 2.177107 -0.000002 21 H 7.324918 8.393178 14.050997 0.130625 0.915331 0.63717989E+01 0.59650403E+02 1.612202 1.519261 -0.886199 2.473934 0.998908 3.405855 9.600311 0.481638 1.358421 -0.691917 -0.029617 0.025676 -0.003006 0.039312 -0.013747 0.000245 0.001262 0.010152 0.011213 -0.016591 0.003776 0.012816 1.657516 2.031581 -0.413953 0.096268 1.508281 -0.016749 1.432685 -0.000003 22 H 8.344837 7.469189 12.232683 0.094113 1.070065 0.76437511E+01 0.74971671E+02 1.790634 1.662285 -1.175698 2.319845 0.995154 3.731865 10.806046 0.460659 1.355612 -0.691513 -0.021229 0.006973 -0.042534 0.048047 -0.007173 0.005783 0.001837 0.009258 0.021679 -0.013140 0.002168 0.010972 1.867112 1.716334 -0.114086 0.423127 1.442447 -0.035879 2.442556 -0.000002 23 H -3.222406 15.252402 12.583850 0.118708 1.025571 0.74242265E+01 0.71207084E+02 1.654840 1.575270 -0.838520 2.484787 0.999450 3.309875 9.021567 0.509500 1.253402 -0.715923 0.018012 -0.037059 0.001673 0.041238 -0.010855 -0.003737 -0.004457 -0.003191 -0.033020 -0.014632 -0.001876 0.016508 1.688687 1.555512 -0.249335 0.103605 2.173123 -0.188533 1.337425 -0.000002 24 H 2.952710 0.623117 12.135735 0.104333 1.083305 0.78231966E+01 0.75353871E+02 1.656463 1.570397 -0.789543 2.494358 0.999627 3.290996 8.733715 0.537922 1.182132 -0.732920 0.032827 -0.004135 -0.008750 0.034224 0.001405 -0.005864 -0.003179 -0.005699 -0.055867 -0.020169 0.006987 0.013182 1.667776 2.270929 -0.114684 0.033431 1.401784 -0.070662 1.330614 -0.000004 25 H 2.009551 2.711136 11.915986 0.112677 1.072921 0.75299663E+01 0.73153643E+02 1.755030 1.619861 -1.078915 2.364454 0.996953 3.597183 10.171855 0.482469 1.306754 -0.701948 0.024178 0.029104 -0.009706 0.039062 0.004765 -0.000896 0.001840 0.008204 -0.046748 -0.015825 0.001745 0.014079 1.844865 1.720929 0.489184 -0.103011 2.393321 -0.254946 1.420345 -0.000003 26 H 10.176537 1.117994 12.551534 0.122486 1.111482 0.86141231E+01 0.86188800E+02 1.768283 1.714435 -1.302803 2.266353 0.995251 3.607664 10.213096 0.478414 1.279564 -0.708591 -0.037150 0.004867 0.004063 0.037687 -0.002293 -0.001054 -0.001620 0.024164 -0.016716 -0.010155 -0.004968 0.015123 1.754578 2.147109 0.018911 -0.145533 1.697601 -0.069090 1.419024 -0.000003 27 H 4.276218 8.475383 13.383133 0.114900 0.957426 0.68442226E+01 0.64804844E+02 1.620285 1.542325 -0.828663 2.485993 0.999488 3.408543 9.458852 0.496322 1.303344 -0.703690 0.000342 0.031305 0.025900 0.040631 0.002251 -0.005481 0.012552 -0.007838 0.017034 -0.013569 -0.002916 0.016485 1.668355 1.408796 0.123705 0.034427 1.755344 0.399728 1.840925 -0.000003 28 H 2.806414 6.719475 13.729991 0.099691 1.084595 0.76326329E+01 0.73537770E+02 1.698552 1.580212 -0.714981 2.525767 0.999821 3.382126 9.167260 0.518182 1.226839 -0.721496 -0.022542 -0.002510 0.028722 0.036597 0.013656 -0.009969 0.005517 -0.007859 0.010957 -0.021179 0.008275 0.012904 1.762026 1.640542 0.028377 -0.419973 1.393327 0.060165 2.252208 -0.000004 29 H 2.574596 5.068789 12.129272 0.116544 1.070542 0.75252740E+01 0.73184159E+02 1.762132 1.626853 -1.109191 2.355111 0.996656 3.592851 10.204689 0.477536 1.318881 -0.699492 -0.027612 -0.025740 0.004470 0.038013 0.006775 -0.010525 -0.000225 -0.009331 0.006690 -0.014724 0.002932 0.011792 1.846590 1.906527 0.619059 -0.049458 2.161297 0.002083 1.471947 -0.000003 30 H 5.423419 6.800036 9.929630 0.121940 0.946187 0.68298156E+01 0.65781262E+02 1.708682 1.616179 -1.362357 2.240018 0.993412 3.823094 11.332900 0.443416 1.434173 -0.675083 0.023329 -0.001541 -0.029921 0.037972 0.001195 -0.005696 -0.001393 0.008267 0.021664 -0.007944 -0.002713 0.010657 1.760778 1.814440 0.064305 -0.482240 1.482831 0.112555 1.985063 -0.000003 31 H -0.491369 9.405949 12.598931 0.113736 1.024995 0.72711142E+01 0.70983540E+02 1.780135 1.650267 -1.352198 2.230212 0.993736 3.932236 11.653188 0.446694 1.404555 -0.680075 0.004540 -0.016489 -0.032626 0.036837 -0.002647 0.000617 0.004067 0.001455 0.016350 -0.006606 -0.000440 0.007046 1.871637 1.643130 -0.101140 -0.118856 1.687024 0.492343 2.284757 -0.000003 32 H 1.156645 9.221809 14.236275 0.101992 0.977602 0.68232552E+01 0.64555365E+02 1.640741 1.536769 -0.769627 2.505528 0.999435 3.464888 9.610734 0.498780 1.297946 -0.704436 0.032096 -0.014308 -0.011275 0.036905 -0.010448 0.003366 0.009238 0.016495 0.008556 -0.019101 0.007039 0.012062 1.699823 2.000948 -0.434242 -0.126839 1.577009 0.112593 1.521513 -0.000003 33 H 0.878287 10.269107 16.265720 0.109208 0.953394 0.66868203E+01 0.63384510E+02 1.654937 1.552264 -0.973743 2.414109 0.997836 3.572187 10.145274 0.478189 1.351272 -0.692555 0.028231 -0.002429 0.027775 0.039678 -0.006820 0.008015 -0.000997 0.012813 0.004530 -0.010679 -0.002966 0.013644 1.722710 1.825636 -0.140294 0.466273 1.398224 -0.058839 1.944270 -0.000002 34 H -2.535975 11.918148 14.986006 0.125438 1.039035 0.77638997E+01 0.76094680E+02 1.725800 1.654142 -1.197273 2.314977 0.996568 3.589188 10.233274 0.472862 1.321591 -0.699149 -0.032631 0.023481 0.004589 0.040463 -0.011197 -0.003308 0.000068 0.006545 -0.022887 -0.009812 -0.005978 0.015791 1.751624 1.983078 -0.323763 -0.008643 1.660536 0.121842 1.611256 -0.000003 35 H 0.110505 3.261913 3.873611 0.091456 1.055508 0.75393955E+01 0.73711538E+02 1.768983 1.646344 -1.212710 2.297746 0.994689 3.788231 10.960005 0.464698 1.348143 -0.692308 -0.001002 0.046388 0.001133 0.046413 -0.001338 0.002731 0.000139 -0.014772 -0.027231 -0.010122 -0.001924 0.012045 1.809537 1.525728 0.020435 0.082501 2.501356 0.107556 1.401527 -0.000001 36 H 1.931713 2.102816 4.690129 0.123631 0.984313 0.68616571E+01 0.64974205E+02 1.645519 1.539605 -0.991401 2.415044 0.998145 3.393397 9.399610 0.499313 1.295451 -0.705161 0.031030 0.011061 0.015230 0.036293 -0.001910 0.007759 -0.000658 0.006063 -0.034203 -0.014044 0.002223 0.011821 1.681578 1.828081 0.381064 0.345983 1.692109 0.277568 1.524544 -0.000003 37 H -2.844310 16.347379 4.547938 0.113307 1.114211 0.80195810E+01 0.77492783E+02 1.685035 1.589796 -0.731664 2.536475 0.999784 3.148502 8.287272 0.536332 1.181850 -0.735167 0.027540 -0.014186 0.018198 0.035929 -0.000567 0.013312 0.000238 -0.007568 -0.027614 -0.018427 0.008332 0.010096 1.699124 1.934919 -0.410179 0.268175 1.652684 -0.164624 1.509768 -0.000003 38 H 7.275959 15.199790 3.345783 0.129143 1.041021 0.72245057E+01 0.67431503E+02 1.545818 1.459174 -0.787197 2.514242 0.999804 3.008673 7.568454 0.593764 1.105191 -0.754026 0.004171 -0.041428 -0.004985 0.041935 -0.002983 0.013651 0.005752 -0.013968 -0.041841 -0.023423 0.008318 0.015105 1.565282 1.314516 -0.066443 -0.008672 2.107918 0.159585 1.273411 -0.000002 39 H 10.289625 0.070697 2.529266 0.099113 1.194863 0.84168078E+01 0.82723253E+02 1.780827 1.636196 -1.000879 2.400914 0.998168 3.399196 9.168526 0.522482 1.192763 -0.729905 -0.035346 -0.024218 -0.025431 0.049825 0.005174 0.012085 0.009609 -0.019823 -0.024528 -0.019594 -0.001410 0.021004 1.827081 2.187649 0.320248 0.478003 1.654828 0.269539 1.638765 -0.000002 40 H 1.665613 10.397347 3.673252 0.089065 1.166153 0.84929882E+01 0.83321862E+02 1.737955 1.635828 -0.706362 2.535336 0.999836 3.280477 8.724095 0.528399 1.181534 -0.734604 -0.038375 0.023907 0.007969 0.045910 -0.015919 -0.003657 0.000953 0.016042 0.015335 -0.020430 0.004003 0.016427 1.766111 2.124546 -0.464689 0.005663 1.674806 -0.039190 1.498982 -0.000002 41 H 2.634640 9.609819 5.534654 0.120377 1.100576 0.76931029E+01 0.74158974E+02 1.708540 1.582356 -0.834692 2.485346 0.999434 3.303154 8.913155 0.520602 1.220501 -0.723481 -0.015389 0.003901 0.030223 0.034139 -0.014255 -0.004412 -0.003129 0.012403 0.020264 -0.019879 0.006981 0.012898 1.779138 1.529913 -0.078685 -0.329938 1.344479 0.116518 2.463021 -0.000004 42 H 4.621394 8.445789 5.366610 0.101600 0.988958 0.66939110E+01 0.62889431E+02 1.642726 1.512729 -0.746124 2.520628 0.999709 3.391413 9.306238 0.508551 1.281957 -0.708194 0.015762 -0.016423 0.030046 0.037695 -0.009346 0.000013 -0.005245 0.006687 0.026015 -0.015049 0.003978 0.011071 1.728327 1.598850 -0.232132 0.426058 1.409027 -0.300073 2.177106 -0.000003 43 H 5.530919 8.047915 3.278997 0.130625 0.915331 0.63717947E+01 0.59650358E+02 1.612202 1.519261 -0.886198 2.473934 0.998908 3.405854 9.600310 0.481637 1.358422 -0.691917 0.029617 -0.025676 -0.003006 0.039312 -0.013747 -0.000245 -0.001262 0.010152 0.011213 -0.016591 0.003776 0.012816 1.657516 2.031581 -0.413953 -0.096268 1.508281 0.016749 1.432685 -0.000003 44 H 4.511000 8.971904 1.460683 0.094113 1.070063 0.76437351E+01 0.74971472E+02 1.790632 1.662283 -1.175696 2.319846 0.995154 3.731861 10.806030 0.460660 1.355612 -0.691513 0.021229 -0.006973 -0.042535 0.048047 -0.007173 -0.005783 -0.001837 0.009258 0.021679 -0.013140 0.002168 0.010972 1.867110 1.716332 -0.114086 -0.423126 1.442446 0.035879 2.442552 -0.000002 45 H 4.273243 1.188691 1.811850 0.118708 1.025571 0.74242213E+01 0.71207022E+02 1.654839 1.575270 -0.838521 2.484787 0.999450 3.309874 9.021564 0.509500 1.253402 -0.715923 -0.018012 0.037059 0.001673 0.041238 -0.010855 0.003737 0.004457 -0.003191 -0.033020 -0.014632 -0.001876 0.016508 1.688686 1.555512 -0.249335 -0.103605 2.173122 0.188533 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6.013005 3.261913 6.898389 0.091456 1.055509 0.75394016E+01 0.73711607E+02 1.768983 1.646344 -1.212711 2.297746 0.994689 3.788232 10.960006 0.464699 1.348142 -0.692308 -0.001002 0.046388 -0.001133 0.046412 -0.001338 -0.002731 -0.000139 -0.014772 -0.027231 -0.010122 -0.001924 0.012045 1.809537 1.525729 0.020435 -0.082501 2.501356 -0.107556 1.401527 -0.000001 58 H 7.834213 2.102816 6.081871 0.123631 0.984313 0.68616524E+01 0.64974149E+02 1.645518 1.539605 -0.991401 2.415045 0.998145 3.393396 9.399606 0.499313 1.295451 -0.705161 0.031030 0.011061 -0.015230 0.036293 -0.001910 -0.007759 0.000658 0.006063 -0.034203 -0.014044 0.002223 0.011821 1.681577 1.828080 0.381063 -0.345983 1.692108 -0.277568 1.524543 -0.000003 59 H 3.058190 16.347379 6.224062 0.113307 1.114211 0.80195816E+01 0.77492793E+02 1.685035 1.589796 -0.731665 2.536474 0.999784 3.148502 8.287273 0.536332 1.181851 -0.735167 0.027540 -0.014186 -0.018198 0.035929 -0.000567 -0.013312 -0.000238 -0.007568 -0.027614 -0.018427 0.008332 0.010096 1.699124 1.934920 -0.410179 -0.268175 1.652684 0.164624 1.509769 -0.000004 60 H 1.373459 15.199790 7.426217 0.129143 1.041021 0.72245085E+01 0.67431540E+02 1.545819 1.459175 -0.787197 2.514242 0.999804 3.008673 7.568456 0.593764 1.105192 -0.754026 0.004171 -0.041428 0.004985 0.041935 -0.002983 -0.013651 -0.005752 -0.013968 -0.041841 -0.023423 0.008318 0.015105 1.565282 1.314517 -0.066443 0.008672 2.107919 -0.159585 1.273411 -0.000002 61 H 4.387125 0.070697 8.242734 0.099113 1.194862 0.84167998E+01 0.82723160E+02 1.780827 1.636195 -1.000878 2.400915 0.998168 3.399194 9.168522 0.522482 1.192764 -0.729905 -0.035346 -0.024218 0.025431 0.049825 0.005174 -0.012085 -0.009609 -0.019823 -0.024527 -0.019594 -0.001410 0.021004 1.827080 2.187648 0.320248 -0.478002 1.654828 -0.269539 1.638765 -0.000002 62 H 7.568113 10.397347 7.098748 0.089065 1.166152 0.84929807E+01 0.83321767E+02 1.737954 1.635827 -0.706362 2.535336 0.999836 3.280476 8.724090 0.528399 1.181533 -0.734604 -0.038375 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-0.886198 2.473934 0.998908 3.405853 9.600304 0.481638 1.358421 -0.691917 0.029617 -0.025676 0.003006 0.039312 -0.013747 0.000245 0.001262 0.010152 0.011213 -0.016591 0.003776 0.012816 1.657515 2.031580 -0.413953 0.096268 1.508280 -0.016749 1.432684 -0.000004 66 H -1.391500 8.971904 9.311317 0.094113 1.070064 0.76437398E+01 0.74971534E+02 1.790633 1.662284 -1.175696 2.319846 0.995154 3.731862 10.806036 0.460659 1.355613 -0.691513 0.021229 -0.006973 0.042534 0.048047 -0.007173 0.005783 0.001837 0.009258 0.021679 -0.013140 0.002168 0.010972 1.867111 1.716333 -0.114086 0.423127 1.442446 -0.035879 2.442554 -0.000002 67 H 10.175743 1.188691 8.960150 0.118708 1.025572 0.74242315E+01 0.71207145E+02 1.654840 1.575271 -0.838521 2.484786 0.999450 3.309876 9.021571 0.509499 1.253402 -0.715923 -0.018012 0.037059 -0.001673 0.041238 -0.010855 -0.003737 -0.004457 -0.003191 -0.033020 -0.014632 -0.001876 0.016508 1.688687 1.555513 -0.249335 0.103605 2.173123 -0.188533 1.337426 -0.000003 68 H 4.000627 15.817976 9.408265 0.104333 1.083306 0.78232017E+01 0.75353932E+02 1.656464 1.570397 -0.789543 2.494358 0.999627 3.290997 8.733718 0.537922 1.182132 -0.732920 -0.032827 0.004135 0.008750 0.034224 0.001405 -0.005864 -0.003179 -0.005699 -0.055867 -0.020169 0.006987 0.013182 1.667776 2.270930 -0.114684 0.033431 1.401784 -0.070662 1.330614 -0.000003 69 H 4.943786 13.729957 9.628014 0.112677 1.072920 0.75299621E+01 0.73153588E+02 1.755029 1.619860 -1.078914 2.364454 0.996953 3.597182 10.171850 0.482469 1.306754 -0.701948 -0.024178 -0.029104 0.009706 0.039062 0.004765 -0.000896 0.001841 0.008204 -0.046748 -0.015825 0.001745 0.014079 1.844864 1.720928 0.489184 -0.103011 2.393319 -0.254946 1.420345 -0.000003 70 H -3.223200 15.323099 8.992466 0.122487 1.111481 0.86141134E+01 0.86188683E+02 1.768282 1.714434 -1.302801 2.266354 0.995251 3.607662 10.213091 0.478414 1.279565 -0.708591 0.037150 -0.004867 -0.004063 0.037687 -0.002293 -0.001054 -0.001620 0.024164 -0.016716 -0.010155 -0.004968 0.015123 1.754577 2.147107 0.018911 -0.145532 1.697600 -0.069090 1.419024 -0.000003 71 H 2.677119 7.965710 8.160867 0.114899 0.957426 0.68442275E+01 0.64804896E+02 1.620285 1.542325 -0.828663 2.485992 0.999488 3.408544 9.458852 0.496322 1.303343 -0.703690 -0.000342 -0.031305 -0.025900 0.040631 0.002251 -0.005481 0.012552 -0.007838 0.017034 -0.013569 -0.002916 0.016485 1.668355 1.408796 0.123705 0.034427 1.755344 0.399728 1.840926 -0.000003 72 H 4.146923 9.721618 7.814009 0.099691 1.084593 0.76326177E+01 0.73537590E+02 1.698551 1.580211 -0.714981 2.525767 0.999821 3.382122 9.167248 0.518182 1.226839 -0.721496 0.022542 0.002510 -0.028722 0.036597 0.013656 -0.009969 0.005517 -0.007859 0.010957 -0.021179 0.008275 0.012904 1.762024 1.640541 0.028377 -0.419973 1.393326 0.060164 2.252206 -0.000003 73 H 4.378741 11.372304 9.414728 0.116544 1.070541 0.75252623E+01 0.73184020E+02 1.762131 1.626852 -1.109190 2.355111 0.996656 3.592848 10.204680 0.477536 1.318882 -0.699492 0.027612 0.025740 -0.004470 0.038013 0.006775 -0.010525 -0.000225 -0.009331 0.006690 -0.014724 0.002932 0.011792 1.846589 1.906526 0.619058 -0.049458 2.161296 0.002083 1.471946 -0.000003 74 H 1.529918 9.641057 11.614370 0.121940 0.946187 0.68298141E+01 0.65781242E+02 1.708682 1.616179 -1.362357 2.240018 0.993412 3.823093 11.332895 0.443416 1.434172 -0.675083 -0.023329 0.001541 0.029921 0.037972 0.001195 -0.005696 -0.001393 0.008267 0.021664 -0.007944 -0.002713 0.010657 1.760777 1.814439 0.064305 -0.482239 1.482830 0.112555 1.985062 -0.000003 75 H 7.444706 7.035144 8.945069 0.113736 1.024996 0.72711219E+01 0.70983630E+02 1.780136 1.650268 -1.352199 2.230211 0.993736 3.932238 11.653193 0.446695 1.404554 -0.680076 -0.004540 0.016489 0.032626 0.036837 -0.002647 0.000617 0.004067 0.001455 0.016350 -0.006606 -0.000440 0.007046 1.871637 1.643130 -0.101140 -0.118856 1.687024 0.492343 2.284758 -0.000003 76 H 5.796692 7.219284 7.307725 0.101993 0.977602 0.68232542E+01 0.64555357E+02 1.640741 1.536769 -0.769627 2.505528 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0.000006 270 O 0.386690 2.550014 8.986002 -0.557483 41.952232 0.59210746E+03 0.14611498E+05 9.718767 7.600786 0.019750 2.060271 0.995142 27.948727 74.933082 0.678366 0.365888 -1.131273 -0.004438 -0.020063 -0.010357 0.023011 -0.051079 0.030422 0.012651 -0.032721 0.115851 -0.081521 0.030938 0.050584 11.700230 7.429737 -1.234103 -0.384317 21.285921 0.226351 6.385031 0.000002 271 O -3.132903 12.764865 9.235913 -0.535413 26.000707 0.41177744E+03 0.92522582E+04 6.765288 6.154302 0.755997 2.287314 0.999172 26.858867 68.058379 0.790305 0.344926 -1.151455 -0.002803 0.014136 0.023543 0.027603 -0.010135 0.020347 0.058281 0.108697 0.130214 -0.101958 0.028988 0.072970 6.939181 8.473275 -1.528338 -1.560878 7.287891 0.101130 5.056379 0.000005 272 O 6.778718 12.028304 10.119217 -0.606456 44.074787 0.68498068E+03 0.17520987E+05 10.006184 8.132238 -0.071246 2.007669 0.996114 29.293560 79.820475 0.661383 0.362054 -1.134865 0.011783 0.031059 -0.023818 0.040875 0.039543 -0.002271 -0.011539 -0.045996 -0.053936 -0.037542 -0.018862 0.056404 11.980683 9.070155 1.809918 -2.111873 17.855720 -4.001468 9.016174 0.000010 273 O 1.176487 6.466282 9.453507 -0.571959 44.244266 0.63723375E+03 0.16014544E+05 10.046461 7.899350 0.016185 2.053614 0.994710 28.337408 76.640704 0.663705 0.367211 -1.130390 -0.001442 0.021761 0.009751 0.023889 -0.044042 0.046264 0.019677 -0.014986 0.047504 -0.077767 0.025631 0.052136 12.065681 7.818682 1.684989 0.417439 18.161480 5.811588 10.216880 0.000001 274 O 0.276556 7.503715 11.189954 -0.551799 37.426740 0.57518440E+03 0.14033909E+05 8.823024 7.396091 0.374307 2.185681 0.995147 27.249979 71.683764 0.703892 0.356639 -1.143198 0.010057 -0.008506 -0.018362 0.022598 -0.009657 -0.024843 -0.016653 0.059324 0.028154 -0.044640 0.001365 0.043275 9.972825 11.550940 1.809870 -4.383972 8.245073 0.335284 10.122461 0.000004 275 O 4.151500 12.434399 11.754406 -0.592615 42.115733 0.65253409E+03 0.16497837E+05 9.683036 7.953967 -0.102835 2.003771 0.996015 28.873403 78.343967 0.666326 0.363576 -1.133121 -0.032875 -0.010167 -0.025979 0.043117 0.028203 0.015640 -0.023929 -0.022812 -0.053986 -0.046788 0.004854 0.041934 11.258046 14.355686 4.866669 0.977242 11.323384 2.224410 8.095069 0.000007 276 O 2.167848 11.947742 12.486902 -0.528931 30.157707 0.45962701E+03 0.10612909E+05 7.584750 6.583696 0.656520 2.270392 0.997729 26.753645 68.674909 0.750088 0.353643 -1.144536 0.006495 -0.014666 -0.004124 0.016561 -0.050424 -0.024262 -0.035160 0.010285 0.069385 -0.079734 0.034677 0.045058 8.172083 9.574704 -0.425016 -3.040308 6.690035 2.255563 8.251510 0.000009 277 O 9.476022 6.208157 10.063202 -0.548477 35.431074 0.53308714E+03 0.12788183E+05 8.554292 7.138484 0.389353 2.189553 0.995564 27.201810 71.430437 0.712280 0.358464 -1.139399 0.002323 -0.024690 -0.011220 0.027219 0.030820 -0.003157 0.031560 -0.032515 0.110580 -0.057492 0.001175 0.056317 9.845035 7.598645 -0.506473 2.204094 7.161429 3.147955 14.775029 0.000009 278 O -1.216566 4.782714 8.761945 -0.547231 40.350628 0.55411711E+03 0.13435434E+05 9.395591 7.326703 0.186339 2.116844 0.996525 27.483211 72.795679 0.695359 0.363285 -1.134454 -0.027011 -0.010062 -0.004088 0.029113 0.003051 -0.054117 -0.033907 -0.027076 -0.159331 -0.089674 0.025986 0.063688 11.099097 16.417500 -5.737416 1.265696 9.623635 0.003276 7.256155 0.000001 279 O 8.908552 3.738705 4.270021 -0.560255 35.310818 0.54461984E+03 0.13113749E+05 8.443914 7.174091 0.395038 2.183184 0.997200 27.312401 71.477094 0.717796 0.354382 -1.144512 -0.018944 0.025386 -0.012408 0.034019 -0.014586 -0.035007 0.008284 -0.015589 -0.119232 -0.057395 0.011914 0.045481 9.229086 9.410785 -3.643699 -2.127752 8.987178 2.683152 9.289295 0.000004 280 O 7.124733 4.827105 3.515981 -0.555800 41.739912 0.57109832E+03 0.13932975E+05 9.573999 7.410137 0.301244 2.149908 0.997828 27.554521 72.883732 0.696306 0.360556 -1.138151 0.006734 -0.000552 0.018960 0.020128 0.048662 0.023649 -0.056808 0.026642 -0.053829 -0.091034 0.026600 0.064434 11.477536 9.656979 -1.079601 5.395980 6.716210 -0.634470 18.059419 -0.000002 281 O -1.128747 15.142247 19.230174 -0.563833 37.000770 0.55074102E+03 0.13300750E+05 8.760868 7.216957 0.385212 2.177321 0.997378 27.505663 72.134655 0.715131 0.354644 -1.144085 0.023645 -0.016770 0.011596 0.031221 0.009388 0.013125 0.012551 0.104756 0.020252 -0.058613 0.004427 0.054186 9.781336 14.555116 2.919289 3.378529 8.316100 1.188179 6.472791 0.000008 282 O 0.664147 13.891079 19.758002 -0.557484 41.952269 0.59210802E+03 0.14611515E+05 9.718772 7.600790 0.019753 2.060271 0.995142 27.948742 74.933129 0.678366 0.365888 -1.131273 0.004438 0.020063 -0.010357 0.023011 -0.051079 -0.030422 -0.012651 -0.032721 0.115852 -0.081521 0.030937 0.050584 11.700237 7.429741 -1.234103 0.384317 21.285937 -0.226350 6.385034 0.000002 283 O 4.183740 3.676228 20.007913 -0.535414 26.000753 0.41177836E+03 0.92522845E+04 6.765297 6.154310 0.755995 2.287313 0.999172 26.858885 68.058454 0.790304 0.344926 -1.151455 0.002804 -0.014135 0.023543 0.027603 -0.010135 -0.020348 -0.058281 0.108697 0.130214 -0.101958 0.028987 0.072970 6.939191 8.473286 -1.528341 1.560880 7.287903 -0.101130 5.056385 0.000007 284 O 6.077119 4.412789 20.891217 -0.606455 44.074793 0.68498077E+03 0.17520989E+05 10.006183 8.132237 -0.071243 2.007670 0.996114 29.293564 79.820479 0.661383 0.362054 -1.134866 -0.011783 -0.031059 -0.023818 0.040875 0.039544 0.002271 0.011540 -0.045996 -0.053936 -0.037542 -0.018863 0.056405 11.980683 9.070155 1.809919 2.111873 17.855719 4.001468 9.016174 0.000011 285 O -0.125650 9.974811 20.225507 -0.571960 44.244340 0.63723497E+03 0.16014583E+05 10.046473 7.899360 0.016183 2.053613 0.994710 28.337432 76.640802 0.663704 0.367211 -1.130390 0.001442 -0.021761 0.009751 0.023889 -0.044042 -0.046264 -0.019677 -0.014986 0.047505 -0.077767 0.025631 0.052136 12.065698 7.818692 1.684993 -0.417440 18.161508 -5.811597 10.216893 0.000001 286 O 0.774281 8.937378 0.417954 -0.551799 37.426739 0.57518437E+03 0.14033908E+05 8.823024 7.396091 0.374308 2.185682 0.995147 27.249979 71.683763 0.703892 0.356639 -1.143198 -0.010057 0.008506 -0.018362 0.022598 -0.009657 0.024843 0.016653 0.059324 0.028154 -0.044640 0.001365 0.043275 9.972825 11.550940 1.809870 4.383973 8.245073 -0.335284 10.122461 0.000006 287 O 8.704337 4.006694 0.982406 -0.592615 42.115739 0.65253421E+03 0.16497841E+05 9.683038 7.953968 -0.102836 2.003770 0.996015 28.873404 78.343977 0.666326 0.363576 -1.133121 0.032875 0.010167 -0.025979 0.043117 0.028203 -0.015640 0.023929 -0.022812 -0.053986 -0.046788 0.004854 0.041934 11.258049 14.355689 4.866670 -0.977242 11.323387 -2.224410 8.095071 0.000010 288 O -1.117011 4.493351 1.714902 -0.528931 30.157704 0.45962695E+03 0.10612907E+05 7.584749 6.583695 0.656521 2.270392 0.997729 26.753644 68.674903 0.750088 0.353643 -1.144536 -0.006495 0.014666 -0.004124 0.016561 -0.050424 0.024262 0.035160 0.010286 0.069385 -0.079735 0.034677 0.045058 8.172082 9.574703 -0.425016 3.040307 6.690035 -2.255563 8.251509 0.000012 289 O 3.379815 10.232936 20.835202 -0.548478 35.431072 0.53308712E+03 0.12788183E+05 8.554294 7.138486 0.389348 2.189552 0.995564 27.201802 71.430428 0.712279 0.358464 -1.139399 -0.002322 0.024689 -0.011220 0.027219 0.030820 0.003157 -0.031560 -0.032515 0.110579 -0.057492 0.001175 0.056317 9.845037 7.598648 -0.506474 -2.204095 7.161432 -3.147955 14.775032 0.000009 290 O 2.267403 11.658379 19.533945 -0.547232 40.350659 0.55411761E+03 0.13435449E+05 9.395597 7.326707 0.186338 2.116843 0.996525 27.483221 72.795718 0.695359 0.363285 -1.134454 0.027011 0.010062 -0.004089 0.029113 0.003051 0.054117 0.033907 -0.027076 -0.159331 -0.089674 0.025986 0.063688 11.099104 16.417511 -5.737420 -1.265697 9.623641 -0.003276 7.256159 -0.000001 291 O 3.947285 12.702388 15.042021 -0.560254 35.310801 0.54461952E+03 0.13113739E+05 8.443910 7.174088 0.395040 2.183185 0.997200 27.312396 71.477071 0.717796 0.354382 -1.144512 0.018944 -0.025386 -0.012408 0.034019 -0.014586 0.035007 -0.008284 -0.015589 -0.119232 -0.057395 0.011914 0.045481 9.229082 9.410782 -3.643697 2.127751 8.987174 -2.683151 9.289290 0.000004 292 O 5.731104 11.613988 14.287981 -0.555800 41.739931 0.57109862E+03 0.13932985E+05 9.574001 7.410138 0.301245 2.149908 0.997828 27.554529 72.883758 0.696306 0.360556 -1.138151 -0.006734 0.000552 0.018960 0.020128 0.048662 -0.023649 0.056808 0.026642 -0.053829 -0.091034 0.026600 0.064434 11.477539 9.656981 -1.079601 -5.395981 6.716212 0.634470 18.059424 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000000 The total net atomic charge of the unit cell is -0.000009 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= 89754 The rms potential error without charges in kcal/mol is= 6.67725 The rms potential error with partial charges in kcal/mol is= 1.44646 The RRMSE value at monopole order= 0.21662 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.44018 The RRMSE value at monopole order with cloud penetration is= 0.21569 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.63184 The RRMSE value at dipole order= 0.09463 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.61864 The RRMSE value at dipole order with cloud penetration= 0.09265 ****************************************************** 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.