108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.978100 0.000000 0.000000 }, { 0.000000 11.364700 0.000000 }, { 0.000000 -0.261744 15.052524 }] Zn 9.282028 8.540918 1.993105 0.952327 Zn 1.243571 8.352331 4.557754 0.936902 Zn 4.292978 8.375260 5.533157 0.952327 Zn 6.232621 8.563847 2.968508 0.936902 Zn 0.696072 2.562038 13.059419 0.952327 Zn 8.734529 2.750625 10.494770 0.936902 Zn 5.685122 2.727696 9.519367 0.952327 Zn 3.745479 2.539109 12.084016 0.936902 Zn 0.000000 5.682350 0.000000 0.955072 Zn 4.989050 -0.130872 7.526262 0.955072 Zn 0.000000 0.000000 0.000000 0.967645 Zn 4.989050 5.551478 7.526262 0.967645 H 7.768949 9.609551 5.515245 0.034499 H 0.643587 5.367960 3.832373 0.035751 H 6.287201 6.092410 1.122918 0.034431 H 2.284985 10.898164 3.105336 0.030692 H 1.317109 7.662601 13.825743 0.030718 H 7.119374 0.014275 0.486197 0.036339 H 2.779899 7.306627 2.011017 0.034499 H 5.632637 0.183518 3.693889 0.035751 H 1.298151 10.823768 6.403344 0.034431 H 7.274035 6.018014 4.420926 0.030692 H 6.306159 8.991833 8.753043 0.030718 H 2.130324 5.537203 7.040065 0.036339 H 2.209151 1.493405 9.537279 0.034499 H 9.334513 5.734996 11.220151 0.035751 H 3.690899 5.010546 13.929606 0.034431 H 7.693115 0.204792 11.947188 0.030692 H 8.660991 3.440355 1.226781 0.030717 H 2.858726 -0.276019 14.566327 0.036339 H 7.198201 3.796329 13.041507 0.034499 H 4.345463 10.919438 11.358635 0.035751 H 8.679949 0.279188 8.649180 0.034431 H 2.704065 5.084942 10.631598 0.030692 H 3.671941 2.111123 6.299481 0.030717 H 7.847776 5.565753 8.012459 0.036339 C 8.456440 9.302527 4.937228 0.529855 C 0.391142 5.859867 3.058673 0.523985 C 7.192214 6.376254 1.073245 0.531006 C 1.559577 10.656819 2.540866 0.526408 C 0.851132 8.175232 14.474507 0.537731 C 7.306963 10.616204 1.020561 0.533598 C 3.467390 7.613651 2.589034 0.529855 C 5.380192 11.056311 4.467589 0.523985 C 2.203164 10.539924 6.453017 0.531006 C 6.548627 6.259359 4.985396 0.526408 C 5.840182 8.479202 8.104279 0.537731 C 2.317913 6.299974 6.505701 0.533598 C 1.521660 1.800429 10.115296 0.529855 C 9.586958 5.243089 11.993851 0.523985 C 2.785886 4.726702 13.979279 0.531006 C 8.418523 0.446137 12.511658 0.526408 C 9.126968 2.927724 0.578017 0.537731 C 2.671137 0.486752 14.031963 0.533598 C 6.510710 3.489305 12.463490 0.529855 C 4.597908 0.046645 10.584935 0.523985 C 7.774936 0.563032 8.599507 0.531006 C 3.429473 4.843597 10.067128 0.526408 C 4.137918 2.623754 6.948245 0.537731 C 7.660187 4.802982 8.546823 0.533598 O 8.135544 9.095891 3.729564 -0.542476 O 9.583765 9.142275 5.441036 -0.495709 O 0.212134 7.114799 3.213112 -0.548174 O 0.271404 5.222733 2.014630 -0.493272 O 7.526381 7.362947 1.817743 -0.544978 O 7.926802 5.756191 0.295782 -0.496004 O 0.943529 9.585014 2.834992 -0.546799 O 1.317109 0.054420 1.602191 -0.493125 O 0.193874 7.783556 0.307975 -0.542884 O 0.939438 9.402244 14.378472 -0.500128 O 8.525388 10.216583 1.048860 -0.535969 O 6.348865 10.108156 1.624468 -0.496082 O 3.146494 7.820287 3.796698 -0.542476 O 4.594715 7.773903 2.085226 -0.495709 O 5.201184 9.801379 4.313150 -0.548174 O 5.260454 0.328745 5.511632 -0.493272 O 2.537331 9.553231 5.708519 -0.544978 O 2.937752 11.159987 7.230480 -0.496004 O 5.932579 7.331164 4.691270 -0.546799 O 6.306159 5.497058 5.924071 -0.493125 O 5.182924 9.132622 7.218287 -0.542884 O 5.928488 7.252190 8.200314 -0.500128 O 3.536338 6.699595 6.477402 -0.535969 O 1.359815 6.808022 5.901794 -0.496082 O 1.842556 2.007065 11.322960 -0.542476 O 0.394335 1.960681 9.611488 -0.495709 O 9.765966 3.988157 11.839412 -0.548174 O 9.706696 5.880223 13.037894 -0.493272 O 2.451719 3.740009 13.234781 -0.544978 O 2.051298 5.346765 14.756742 -0.496004 O 9.034571 1.517942 12.217532 -0.546799 O 8.660991 11.048536 13.450333 -0.493125 O 9.784226 3.319400 14.744549 -0.542884 O 9.038662 1.700712 0.674052 -0.500128 O 1.452712 0.886373 14.003664 -0.535969 O 3.629235 0.994800 13.428056 -0.496082 O 6.831606 3.282669 11.255826 -0.542476 O 5.383385 3.329053 12.967298 -0.495709 O 4.776916 1.301577 10.739374 -0.548174 O 4.717646 10.774211 9.540892 -0.493272 O 7.440769 1.549725 9.344005 -0.544978 O 7.040348 -0.057031 7.822044 -0.496004 O 4.045521 3.771792 10.361254 -0.546799 O 3.671941 5.605898 9.128453 -0.493125 O 4.795176 1.970334 7.834237 -0.542884 O 4.049612 3.850766 6.852210 -0.500128 O 6.441762 4.403361 8.575122 -0.535969 O 8.618285 4.294934 9.150730 -0.496082 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 9.282028 8.540918 1.993105 0.952327 76.098867 0.15811445E+04 0.48597397E+05 16.102803 14.212135 0.196925 1.932869 0.997438 45.390932 124.754953 0.415993 0.479047 -1.085438 -0.005741 -0.000134 0.011110 0.012506 0.003615 0.003379 -0.000649 0.021236 0.013251 -0.013506 0.002821 0.010686 17.835442 18.946432 -0.647926 -0.381686 16.764588 -0.498504 17.795305 0.000001 2 Zn 1.243571 8.352331 4.557754 0.936902 90.241327 0.17624097E+04 0.55419092E+05 17.315090 14.501318 0.215539 1.937682 0.997145 45.499863 124.720286 0.435326 0.447445 -1.108888 -0.003750 -0.005805 0.006394 0.009415 0.019617 -0.001674 0.001512 0.030524 0.048171 -0.032972 0.015581 0.017391 20.257699 24.604198 -0.500652 5.236549 15.714042 0.052055 20.454858 0.000002 3 Zn 4.292978 8.375260 5.533157 0.952327 76.098864 0.15811444E+04 0.48597393E+05 16.102803 14.212135 0.196925 1.932869 0.997438 45.390931 124.754951 0.415993 0.479047 -1.085438 -0.005741 0.000134 -0.011110 0.012506 -0.003615 -0.003379 -0.000649 0.021236 0.013251 -0.013506 0.002821 0.010686 17.835442 18.946432 0.647926 0.381686 16.764588 -0.498504 17.795304 0.000001 4 Zn 6.232621 8.563847 2.968508 0.936902 90.241332 0.17624099E+04 0.55419098E+05 17.315091 14.501319 0.215539 1.937682 0.997145 45.499865 124.720292 0.435326 0.447445 -1.108888 -0.003750 0.005805 -0.006394 0.009415 -0.019617 0.001674 0.001512 0.030524 0.048171 -0.032972 0.015581 0.017391 20.257700 24.604199 0.500652 -5.236550 15.714043 0.052054 20.454859 0.000002 5 Zn 0.696072 2.562038 13.059419 0.952327 76.098862 0.15811444E+04 0.48597392E+05 16.102803 14.212135 0.196925 1.932869 0.997438 45.390931 124.754951 0.415993 0.479047 -1.085438 0.005741 0.000134 -0.011110 0.012506 0.003615 0.003379 -0.000649 0.021236 0.013251 -0.013506 0.002821 0.010686 17.835441 18.946432 -0.647926 -0.381686 16.764587 -0.498504 17.795305 0.000001 6 Zn 8.734529 2.750625 10.494770 0.936902 90.241331 0.17624098E+04 0.55419095E+05 17.315090 14.501318 0.215539 1.937682 0.997145 45.499864 124.720287 0.435326 0.447445 -1.108888 0.003750 0.005805 -0.006394 0.009415 0.019617 -0.001674 0.001512 0.030524 0.048171 -0.032972 0.015581 0.017391 20.257700 24.604199 -0.500652 5.236549 15.714042 0.052054 20.454858 0.000002 7 Zn 5.685122 2.727696 9.519367 0.952327 76.098861 0.15811444E+04 0.48597391E+05 16.102803 14.212135 0.196925 1.932869 0.997438 45.390931 124.754953 0.415993 0.479047 -1.085438 0.005741 -0.000134 0.011110 0.012506 -0.003615 -0.003379 -0.000649 0.021236 0.013251 -0.013506 0.002821 0.010686 17.835442 18.946433 0.647926 0.381686 16.764588 -0.498504 17.795304 0.000001 8 Zn 3.745479 2.539109 12.084016 0.936902 90.241332 0.17624098E+04 0.55419096E+05 17.315091 14.501319 0.215539 1.937682 0.997145 45.499865 124.720292 0.435326 0.447445 -1.108888 0.003750 -0.005805 0.006394 0.009415 -0.019617 0.001674 0.001512 0.030524 0.048171 -0.032972 0.015581 0.017391 20.257700 24.604200 0.500652 -5.236550 15.714043 0.052054 20.454859 0.000002 9 Zn 0.000000 5.682350 0.000000 0.955072 86.957019 0.17386197E+04 0.54451282E+05 17.046952 14.531601 0.231196 1.948122 0.996852 44.968796 122.763873 0.429387 0.455463 -1.104670 0.000000 -0.000000 0.000000 0.000000 0.011236 0.029056 -0.031484 -0.007133 -0.062462 -0.054793 0.020479 0.034314 19.520871 16.411472 -0.492255 -1.446109 22.896439 4.889870 19.254703 0.000002 10 Zn 4.989050 -0.130872 7.526262 0.955072 86.957013 0.17386195E+04 0.54451276E+05 17.046952 14.531600 0.231196 1.948122 0.996852 44.968795 122.763872 0.429387 0.455464 -1.104670 0.000000 -0.000000 -0.000000 0.000000 -0.011236 -0.029056 -0.031484 -0.007133 -0.062462 -0.054793 0.020479 0.034314 19.520871 16.411474 0.492256 1.446110 22.896437 4.889870 19.254702 0.000002 11 Zn 0.000000 0.000000 0.000000 0.967645 91.866787 0.17900554E+04 0.56378906E+05 17.269878 14.436283 0.194100 1.940053 0.996974 44.672513 121.639610 0.445431 0.436592 -1.118268 -0.000000 -0.000000 -0.000000 0.000000 0.016703 -0.018053 0.042243 0.045840 -0.007593 -0.062257 0.027587 0.034670 20.122795 17.189811 0.129527 -0.501298 24.256495 -6.014811 18.922079 0.000003 12 Zn 4.989050 5.551478 7.526262 0.967645 91.866785 0.17900554E+04 0.56378904E+05 17.269877 14.436283 0.194100 1.940053 0.996974 44.672512 121.639606 0.445431 0.436592 -1.118268 0.000000 0.000000 -0.000000 0.000000 -0.016703 0.018053 0.042243 0.045840 -0.007593 -0.062257 0.027587 0.034670 20.122795 17.189811 -0.129528 0.501298 24.256494 -6.014811 18.922079 0.000003 13 H 7.768949 9.609551 5.515245 0.034499 1.263572 0.89867656E+01 0.91118455E+02 1.945243 1.757597 -1.164527 2.307388 0.994617 3.940198 11.327568 0.468637 1.289041 -0.705390 -0.045379 0.020670 0.040247 0.064081 -0.003828 -0.006312 -0.002793 0.005379 0.003705 -0.008714 0.000654 0.008060 2.058780 2.455180 -0.359567 -0.658325 1.626737 0.328213 2.094423 0.000002 14 H 0.643587 5.367960 3.832373 0.035751 1.360492 0.10092622E+02 0.10241406E+03 1.846572 1.719126 -0.869943 2.435376 0.998955 3.510577 9.208043 0.549677 1.098102 -0.755237 0.017451 -0.038708 0.048811 0.064694 -0.004706 0.001591 -0.008755 -0.012166 -0.009711 -0.008377 -0.005484 0.013861 1.886664 1.541937 -0.118128 0.316813 1.753882 -0.404845 2.364173 0.000001 15 H 6.287201 6.092410 1.122918 0.034431 1.402465 0.10345443E+02 0.10598372E+03 1.907899 1.757287 -0.919519 2.411467 0.998661 3.591317 9.568425 0.534132 1.119354 -0.749124 -0.059973 -0.022476 -0.002421 0.064092 0.011637 0.001130 0.000826 0.001810 -0.007320 -0.010456 -0.002562 0.013018 1.964688 2.741738 0.252983 -0.105718 1.601865 0.117274 1.550461 0.000001 16 H 2.284985 10.898164 3.105336 0.030692 1.337048 0.97681288E+01 0.99475623E+02 1.908829 1.752321 -0.803954 2.465543 0.998965 3.656228 9.982723 0.510216 1.178819 -0.733304 0.049507 0.020341 0.032150 0.062436 0.005925 0.005698 0.002844 0.005252 -0.014299 -0.007389 -0.003965 0.011353 1.983232 2.285320 0.200664 0.708398 1.562417 0.090073 2.101960 0.000002 17 H 1.317109 7.662601 13.825743 0.030718 1.471002 0.10932088E+02 0.11364264E+03 1.968033 1.804032 -1.115135 2.317348 0.996729 3.718425 10.006782 0.527778 1.116391 -0.749000 0.034082 -0.027680 -0.049726 0.066336 -0.001459 -0.015718 0.001854 0.008321 0.022407 -0.012160 -0.008093 0.020253 2.042474 1.760027 -0.326445 -0.368075 2.302267 0.556605 2.065127 0.000001 18 H 7.119374 0.014275 0.486197 0.036339 1.462247 0.10712325E+02 0.11147382E+03 2.007112 1.820451 -1.127241 2.319298 0.996453 3.770613 10.357334 0.507354 1.160127 -0.737316 -0.020818 0.053327 -0.036977 0.068150 -0.010227 0.004465 -0.008859 -0.003020 -0.016193 -0.010987 -0.006195 0.017182 2.104193 1.714598 -0.076827 0.041087 2.477233 -0.782035 2.120747 0.000001 19 H 2.779899 7.306627 2.011017 0.034499 1.263572 0.89867671E+01 0.91118468E+02 1.945243 1.757597 -1.164527 2.307388 0.994617 3.940198 11.327566 0.468637 1.289040 -0.705391 -0.045379 -0.020670 -0.040247 0.064081 0.003828 0.006312 -0.002793 0.005379 0.003705 -0.008714 0.000654 0.008060 2.058780 2.455179 0.359567 0.658325 1.626737 0.328213 2.094423 0.000002 20 H 5.632637 0.183518 3.693889 0.035751 1.360491 0.10092610E+02 0.10241390E+03 1.846570 1.719125 -0.869942 2.435376 0.998955 3.510575 9.208036 0.549677 1.098102 -0.755237 0.017451 0.038708 -0.048811 0.064694 0.004706 -0.001591 -0.008755 -0.012166 -0.009711 -0.008377 -0.005484 0.013861 1.886663 1.541936 0.118128 -0.316812 1.753881 -0.404845 2.364172 0.000001 21 H 1.298151 10.823768 6.403344 0.034431 1.402466 0.10345447E+02 0.10598377E+03 1.907900 1.757287 -0.919519 2.411467 0.998661 3.591318 9.568429 0.534132 1.119354 -0.749124 -0.059973 0.022476 0.002421 0.064092 -0.011637 -0.001130 0.000826 0.001810 -0.007320 -0.010456 -0.002562 0.013018 1.964688 2.741739 -0.252983 0.105718 1.601865 0.117274 1.550461 0.000001 22 H 7.274035 6.018014 4.420926 0.030692 1.337048 0.97681288E+01 0.99475620E+02 1.908829 1.752321 -0.803954 2.465543 0.998965 3.656228 9.982722 0.510216 1.178819 -0.733304 0.049507 -0.020341 -0.032150 0.062436 -0.005925 -0.005698 0.002844 0.005252 -0.014299 -0.007389 -0.003965 0.011353 1.983232 2.285320 -0.200663 -0.708397 1.562417 0.090073 2.101960 0.000002 23 H 6.306159 8.991833 8.753043 0.030718 1.471002 0.10932088E+02 0.11364264E+03 1.968033 1.804032 -1.115135 2.317348 0.996729 3.718425 10.006782 0.527778 1.116391 -0.749000 0.034082 0.027680 0.049726 0.066336 0.001459 0.015718 0.001854 0.008321 0.022407 -0.012160 -0.008093 0.020253 2.042474 1.760027 0.326445 0.368075 2.302267 0.556605 2.065127 0.000001 24 H 2.130324 5.537203 7.040065 0.036339 1.462246 0.10712319E+02 0.11147374E+03 2.007111 1.820451 -1.127241 2.319298 0.996453 3.770612 10.357331 0.507354 1.160128 -0.737316 -0.020818 -0.053327 0.036977 0.068150 0.010227 -0.004465 -0.008859 -0.003020 -0.016193 -0.010987 -0.006195 0.017182 2.104192 1.714597 0.076827 -0.041087 2.477233 -0.782035 2.120747 0.000001 25 H 2.209151 1.493405 9.537279 0.034499 1.263572 0.89867706E+01 0.91118512E+02 1.945243 1.757597 -1.164527 2.307388 0.994617 3.940199 11.327569 0.468637 1.289040 -0.705391 0.045379 -0.020670 -0.040247 0.064081 -0.003828 -0.006312 -0.002793 0.005379 0.003705 -0.008714 0.000654 0.008060 2.058780 2.455180 -0.359567 -0.658325 1.626737 0.328213 2.094423 0.000002 26 H 9.334513 5.734996 11.220151 0.035751 1.360491 0.10092615E+02 0.10241396E+03 1.846570 1.719125 -0.869943 2.435376 0.998955 3.510576 9.208038 0.549677 1.098102 -0.755237 -0.017451 0.038708 -0.048811 0.064694 -0.004706 0.001591 -0.008755 -0.012166 -0.009711 -0.008377 -0.005484 0.013861 1.886663 1.541936 -0.118128 0.316812 1.753881 -0.404845 2.364172 0.000001 27 H 3.690899 5.010546 13.929606 0.034431 1.402465 0.10345439E+02 0.10598366E+03 1.907898 1.757286 -0.919519 2.411467 0.998661 3.591317 9.568422 0.534132 1.119353 -0.749124 0.059973 0.022476 0.002421 0.064092 0.011637 0.001130 0.000826 0.001810 -0.007320 -0.010456 -0.002562 0.013018 1.964687 2.741736 0.252983 -0.105717 1.601864 0.117274 1.550460 0.000001 28 H 7.693115 0.204792 11.947188 0.030692 1.337049 0.97681333E+01 0.99475673E+02 1.908829 1.752321 -0.803955 2.465543 0.998965 3.656229 9.982724 0.510216 1.178818 -0.733304 -0.049507 -0.020341 -0.032150 0.062436 0.005925 0.005698 0.002844 0.005252 -0.014299 -0.007389 -0.003965 0.011353 1.983232 2.285320 0.200663 0.708397 1.562417 0.090073 2.101960 0.000002 29 H 8.660991 3.440355 1.226781 0.030717 1.471002 0.10932089E+02 0.11364265E+03 1.968034 1.804032 -1.115135 2.317348 0.996729 3.718425 10.006783 0.527778 1.116392 -0.749000 -0.034082 0.027680 0.049726 0.066336 -0.001459 -0.015718 0.001854 0.008321 0.022407 -0.012160 -0.008093 0.020253 2.042474 1.760028 -0.326445 -0.368075 2.302268 0.556606 2.065127 0.000001 30 H 2.858726 -0.276019 14.566327 0.036339 1.462247 0.10712323E+02 0.11147379E+03 2.007111 1.820451 -1.127241 2.319298 0.996453 3.770613 10.357332 0.507354 1.160127 -0.737316 0.020818 -0.053327 0.036977 0.068150 -0.010227 0.004465 -0.008859 -0.003020 -0.016193 -0.010987 -0.006195 0.017182 2.104192 1.714597 -0.076827 0.041087 2.477233 -0.782035 2.120747 0.000001 31 H 7.198201 3.796329 13.041507 0.034499 1.263572 0.89867664E+01 0.91118461E+02 1.945243 1.757597 -1.164527 2.307388 0.994617 3.940198 11.327567 0.468637 1.289040 -0.705390 0.045379 0.020670 0.040247 0.064081 0.003828 0.006312 -0.002793 0.005379 0.003705 -0.008714 0.000654 0.008060 2.058780 2.455179 0.359567 0.658325 1.626737 0.328213 2.094423 0.000002 32 H 4.345463 10.919438 11.358635 0.035751 1.360491 0.10092606E+02 0.10241385E+03 1.846569 1.719124 -0.869942 2.435376 0.998955 3.510575 9.208033 0.549678 1.098102 -0.755237 -0.017451 -0.038708 0.048812 0.064694 0.004706 -0.001591 -0.008755 -0.012166 -0.009711 -0.008377 -0.005484 0.013861 1.886662 1.541935 0.118127 -0.316812 1.753880 -0.404844 2.364170 0.000001 33 H 8.679949 0.279188 8.649180 0.034431 1.402465 0.10345445E+02 0.10598375E+03 1.907899 1.757287 -0.919519 2.411467 0.998661 3.591318 9.568428 0.534132 1.119354 -0.749124 0.059973 -0.022476 -0.002421 0.064092 -0.011637 -0.001130 0.000826 0.001810 -0.007320 -0.010456 -0.002562 0.013018 1.964688 2.741738 -0.252983 0.105718 1.601865 0.117274 1.550461 0.000001 34 H 2.704065 5.084942 10.631598 0.030692 1.337049 0.97681347E+01 0.99475699E+02 1.908830 1.752321 -0.803955 2.465543 0.998965 3.656229 9.982727 0.510215 1.178819 -0.733304 -0.049507 0.020341 0.032150 0.062436 -0.005925 -0.005698 0.002844 0.005252 -0.014299 -0.007389 -0.003965 0.011353 1.983233 2.285321 -0.200664 -0.708398 1.562418 0.090073 2.101961 0.000002 35 H 3.671941 2.111123 6.299481 0.030717 1.471002 0.10932093E+02 0.11364271E+03 1.968034 1.804032 -1.115136 2.317348 0.996729 3.718426 10.006786 0.527778 1.116392 -0.749000 -0.034082 -0.027680 -0.049726 0.066335 0.001459 0.015718 0.001854 0.008321 0.022407 -0.012160 -0.008093 0.020253 2.042475 1.760028 0.326445 0.368075 2.302268 0.556606 2.065128 0.000001 36 H 7.847776 5.565753 8.012459 0.036339 1.462247 0.10712323E+02 0.11147379E+03 2.007111 1.820451 -1.127241 2.319298 0.996453 3.770613 10.357332 0.507354 1.160127 -0.737316 0.020818 0.053327 -0.036977 0.068150 0.010227 -0.004465 -0.008859 -0.003020 -0.016193 -0.010987 -0.006195 0.017182 2.104192 1.714597 0.076827 -0.041087 2.477233 -0.782035 2.120746 0.000001 37 C 8.456440 9.302527 4.937228 0.529855 19.711385 0.21540960E+03 0.43048307E+04 6.609133 5.115365 0.401787 2.196198 0.999836 22.036967 60.960488 0.672815 0.455533 -1.027055 0.041769 -0.017299 -0.046089 0.064560 0.039486 -0.029649 -0.043384 -0.186766 -0.149734 -0.090472 -0.048413 0.138886 7.393697 10.039807 -0.897119 0.604677 4.067542 1.070787 8.073743 0.000003 38 C 0.391142 5.859867 3.058673 0.523985 19.502181 0.21121951E+03 0.41947760E+04 6.504439 5.048033 0.384644 2.187489 0.999900 22.023689 60.467567 0.681694 0.452420 -1.030200 -0.016822 0.040840 -0.044689 0.062833 0.021553 -0.037765 -0.030628 0.172301 -0.184726 -0.090277 -0.038419 0.128696 7.241071 4.181791 -0.050794 1.141793 8.671719 1.957689 8.869701 0.000004 39 C 7.192214 6.376254 1.073245 0.531006 20.076568 0.20703879E+03 0.40843961E+04 6.599178 4.964032 0.480909 2.220902 0.999791 21.757549 59.212725 0.695635 0.446322 -1.035435 0.056437 0.039776 -0.005684 0.069279 -0.011155 0.045678 -0.104007 -0.055031 0.091377 -0.094630 -0.040804 0.135434 7.527619 7.889943 -0.503325 -1.588637 7.551110 3.634567 7.141803 0.000003 40 C 1.559577 10.656819 2.540866 0.526408 19.532140 0.20735275E+03 0.40912955E+04 6.465758 4.959257 0.581446 2.254234 0.999648 21.748491 59.153304 0.697911 0.444790 -1.036540 -0.052415 -0.026859 -0.030854 0.066489 -0.059044 -0.066435 0.078300 0.055221 -0.040453 -0.095687 -0.041948 0.137634 7.271167 6.054693 0.885475 1.790657 7.767606 -2.928334 7.991204 0.000004 41 C 0.851132 8.175232 14.474507 0.537731 20.303722 0.21442370E+03 0.42835307E+04 6.752542 5.124193 0.255981 2.143506 0.999803 22.181647 61.504584 0.667679 0.459208 -1.024201 -0.043884 0.024866 0.045587 0.067988 -0.006297 0.081518 0.002613 0.172325 0.047656 -0.094765 -0.039620 0.134386 7.676692 4.847298 0.370164 -1.584904 11.963700 -0.332507 6.219078 0.000003 42 C 7.306963 10.616204 1.020561 0.533598 20.493620 0.21765774E+03 0.43603029E+04 6.776490 5.148483 0.230024 2.133945 0.999757 22.208184 61.473510 0.669496 0.456684 -1.026586 0.023985 -0.053328 0.028995 0.065267 0.006543 0.045217 0.093500 -0.078029 0.167506 -0.091895 -0.045467 0.137361 7.663390 9.471774 0.660024 -2.041925 6.962232 -2.907987 6.556164 0.000003 43 C 3.467390 7.613651 2.589034 0.529855 19.711387 0.21540963E+03 0.43048312E+04 6.609134 5.115366 0.401787 2.196198 0.999836 22.036968 60.960489 0.672815 0.455533 -1.027055 0.041769 0.017299 0.046089 0.064560 -0.039486 0.029649 -0.043384 -0.186766 -0.149735 -0.090472 -0.048413 0.138886 7.393697 10.039807 0.897118 -0.604677 4.067542 1.070787 8.073743 0.000003 44 C 5.380192 11.056311 4.467589 0.523985 19.502181 0.21121952E+03 0.41947762E+04 6.504439 5.048034 0.384644 2.187489 0.999900 22.023688 60.467564 0.681694 0.452420 -1.030200 -0.016822 -0.040840 0.044689 0.062833 -0.021553 0.037765 -0.030628 0.172301 -0.184726 -0.090277 -0.038419 0.128696 7.241071 4.181791 0.050794 -1.141793 8.671720 1.957690 8.869701 0.000004 45 C 2.203164 10.539924 6.453017 0.531006 20.076571 0.20703882E+03 0.40843970E+04 6.599179 4.964032 0.480908 2.220902 0.999791 21.757552 59.212740 0.695635 0.446322 -1.035435 0.056437 -0.039776 0.005684 0.069279 0.011155 -0.045678 -0.104006 -0.055031 0.091377 -0.094630 -0.040804 0.135434 7.527621 7.889945 0.503326 1.588638 7.551112 3.634568 7.141805 0.000003 46 C 6.548627 6.259359 4.985396 0.526408 19.532139 0.20735273E+03 0.40912953E+04 6.465758 4.959257 0.581446 2.254234 0.999648 21.748490 59.153303 0.697911 0.444790 -1.036540 -0.052415 0.026859 0.030854 0.066489 0.059044 0.066435 0.078300 0.055221 -0.040453 -0.095687 -0.041948 0.137634 7.271168 6.054693 -0.885475 -1.790657 7.767606 -2.928335 7.991204 0.000004 47 C 5.840182 8.479202 8.104279 0.537731 20.303721 0.21442368E+03 0.42835303E+04 6.752542 5.124193 0.255981 2.143506 0.999803 22.181646 61.504580 0.667679 0.459208 -1.024201 -0.043884 -0.024866 -0.045587 0.067988 0.006297 -0.081518 0.002612 0.172325 0.047655 -0.094765 -0.039620 0.134386 7.676692 4.847298 -0.370164 1.584904 11.963699 -0.332507 6.219078 0.000003 48 C 2.317913 6.299974 6.505701 0.533598 20.493621 0.21765776E+03 0.43603032E+04 6.776490 5.148484 0.230025 2.133945 0.999757 22.208184 61.473512 0.669496 0.456684 -1.026586 0.023985 0.053328 -0.028995 0.065267 -0.006543 -0.045217 0.093500 -0.078029 0.167506 -0.091895 -0.045467 0.137361 7.663391 9.471775 -0.660024 2.041925 6.962232 -2.907987 6.556165 0.000004 49 C 1.521660 1.800429 10.115296 0.529855 19.711386 0.21540961E+03 0.43048308E+04 6.609134 5.115366 0.401787 2.196198 0.999836 22.036968 60.960493 0.672815 0.455533 -1.027055 -0.041769 0.017299 0.046089 0.064560 0.039486 -0.029649 -0.043384 -0.186766 -0.149734 -0.090472 -0.048413 0.138886 7.393698 10.039808 -0.897119 0.604677 4.067542 1.070787 8.073743 0.000003 50 C 9.586958 5.243089 11.993851 0.523985 19.502181 0.21121952E+03 0.41947761E+04 6.504439 5.048033 0.384644 2.187489 0.999900 22.023688 60.467561 0.681694 0.452420 -1.030200 0.016822 -0.040840 0.044689 0.062833 0.021553 -0.037765 -0.030628 0.172301 -0.184726 -0.090277 -0.038419 0.128696 7.241070 4.181791 -0.050794 1.141793 8.671719 1.957689 8.869701 0.000004 51 C 2.785886 4.726702 13.979279 0.531006 20.076571 0.20703883E+03 0.40843971E+04 6.599179 4.964032 0.480908 2.220902 0.999791 21.757551 59.212733 0.695635 0.446322 -1.035435 -0.056437 -0.039776 0.005684 0.069279 -0.011155 0.045678 -0.104007 -0.055031 0.091377 -0.094630 -0.040804 0.135434 7.527620 7.889944 -0.503326 -1.588638 7.551112 3.634568 7.141805 0.000003 52 C 8.418523 0.446137 12.511658 0.526408 19.532142 0.20735277E+03 0.40912962E+04 6.465759 4.959258 0.581446 2.254234 0.999648 21.748493 59.153313 0.697911 0.444790 -1.036540 0.052415 0.026859 0.030854 0.066489 -0.059044 -0.066435 0.078300 0.055221 -0.040453 -0.095687 -0.041948 0.137634 7.271168 6.054693 0.885475 1.790657 7.767607 -2.928335 7.991205 0.000004 53 C 9.126968 2.927724 0.578017 0.537731 20.303723 0.21442371E+03 0.42835310E+04 6.752542 5.124193 0.255981 2.143506 0.999803 22.181648 61.504588 0.667679 0.459208 -1.024201 0.043884 -0.024866 -0.045587 0.067988 -0.006297 0.081518 0.002613 0.172325 0.047655 -0.094765 -0.039620 0.134386 7.676692 4.847298 0.370164 -1.584905 11.963700 -0.332507 6.219078 0.000003 54 C 2.671137 0.486752 14.031963 0.533598 20.493621 0.21765775E+03 0.43603030E+04 6.776491 5.148484 0.230024 2.133945 0.999757 22.208184 61.473514 0.669496 0.456684 -1.026586 -0.023985 0.053328 -0.028995 0.065267 0.006543 0.045217 0.093500 -0.078029 0.167506 -0.091895 -0.045467 0.137361 7.663391 9.471775 0.660024 -2.041925 6.962233 -2.907987 6.556165 0.000003 55 C 6.510710 3.489305 12.463490 0.529855 19.711386 0.21540962E+03 0.43048311E+04 6.609133 5.115366 0.401787 2.196198 0.999836 22.036968 60.960490 0.672815 0.455533 -1.027055 -0.041769 -0.017299 -0.046089 0.064560 -0.039486 0.029649 -0.043384 -0.186766 -0.149735 -0.090472 -0.048413 0.138886 7.393697 10.039807 0.897118 -0.604677 4.067542 1.070787 8.073743 0.000003 56 C 4.597908 0.046645 10.584935 0.523985 19.502184 0.21121956E+03 0.41947771E+04 6.504440 5.048034 0.384644 2.187489 0.999900 22.023690 60.467569 0.681694 0.452420 -1.030200 0.016822 0.040840 -0.044689 0.062833 -0.021553 0.037765 -0.030628 0.172301 -0.184726 -0.090277 -0.038419 0.128696 7.241071 4.181791 0.050793 -1.141793 8.671721 1.957690 8.869701 0.000004 57 C 7.774936 0.563032 8.599507 0.531006 20.076572 0.20703883E+03 0.40843973E+04 6.599179 4.964033 0.480908 2.220902 0.999791 21.757552 59.212742 0.695635 0.446322 -1.035435 -0.056437 0.039776 -0.005684 0.069279 0.011155 -0.045678 -0.104007 -0.055030 0.091377 -0.094630 -0.040804 0.135434 7.527621 7.889945 0.503326 1.588638 7.551113 3.634569 7.141805 0.000003 58 C 3.429473 4.843597 10.067128 0.526408 19.532143 0.20735278E+03 0.40912964E+04 6.465759 4.959258 0.581445 2.254234 0.999648 21.748494 59.153317 0.697911 0.444790 -1.036540 0.052415 -0.026859 -0.030854 0.066489 0.059044 0.066435 0.078300 0.055221 -0.040453 -0.095687 -0.041948 0.137634 7.271169 6.054694 -0.885475 -1.790657 7.767607 -2.928335 7.991205 0.000004 59 C 4.137918 2.623754 6.948245 0.537731 20.303721 0.21442369E+03 0.42835305E+04 6.752542 5.124193 0.255980 2.143506 0.999803 22.181647 61.504585 0.667679 0.459208 -1.024201 0.043884 0.024866 0.045587 0.067988 0.006297 -0.081518 0.002612 0.172325 0.047655 -0.094765 -0.039620 0.134386 7.676692 4.847298 -0.370164 1.584905 11.963699 -0.332507 6.219078 0.000003 60 C 7.660187 4.802982 8.546823 0.533598 20.493623 0.21765778E+03 0.43603039E+04 6.776491 5.148485 0.230024 2.133944 0.999757 22.208186 61.473522 0.669495 0.456684 -1.026586 -0.023985 -0.053328 0.028995 0.065267 -0.006543 -0.045217 0.093500 -0.078029 0.167506 -0.091895 -0.045467 0.137361 7.663392 9.471776 -0.660024 2.041926 6.962233 -2.907987 6.556165 0.000003 61 O 8.135544 9.095891 3.729564 -0.542476 39.434574 0.61704687E+03 0.15384528E+05 9.272515 7.774013 -0.172590 1.992618 0.996485 28.086805 75.687656 0.668862 0.367285 -1.130214 0.034596 0.013423 0.048342 0.060943 0.030534 0.032727 -0.000998 -0.096858 0.102670 -0.082985 0.033541 0.049444 10.248893 10.296727 0.518984 1.550728 5.977398 1.744277 14.472555 0.000001 62 O 9.583765 9.142275 5.441036 -0.495709 32.404155 0.44804749E+03 0.10270741E+05 8.005262 6.477532 0.450776 2.211738 0.998386 26.194963 66.805676 0.760855 0.351177 -1.147546 -0.037166 -0.010698 -0.042418 0.057403 0.003026 0.045609 -0.040316 0.018070 -0.247463 -0.107774 0.040171 0.067603 9.058631 15.380891 -1.241847 2.087316 5.172606 0.248451 6.622395 0.000001 63 O 0.212134 7.114799 3.213112 -0.548174 42.449584 0.66544974E+03 0.16921165E+05 9.768579 8.102367 -0.291675 1.953468 0.995135 28.503124 77.773549 0.651105 0.369947 -1.127268 0.002109 -0.057570 -0.016244 0.059855 -0.000804 -0.024344 0.016589 -0.046029 -0.196094 -0.074464 0.016165 0.058300 10.890465 8.186367 -0.289073 1.659171 15.707925 2.239482 8.777104 0.000001 64 O 0.271404 5.222733 2.014630 -0.493272 33.770354 0.45569848E+03 0.10492833E+05 8.244684 6.557387 0.410171 2.198865 0.998024 26.220371 67.069779 0.751754 0.353847 -1.145114 0.005633 0.040966 0.027908 0.049888 0.031285 -0.017871 0.057247 0.100999 0.060525 -0.099524 0.048337 0.051187 9.437346 5.390519 0.905619 1.441014 9.276380 5.101433 13.645138 0.000001 65 O 7.526381 7.362947 1.817743 -0.544978 42.792151 0.63369742E+03 0.15874578E+05 9.774396 7.846554 -0.132577 2.010138 0.994942 27.995533 75.145921 0.671087 0.364340 -1.134676 -0.003676 -0.042694 -0.047538 0.064001 0.002643 0.035556 0.015449 -0.096259 0.099538 -0.076319 0.021318 0.055001 11.240015 9.570974 0.899326 -0.678787 12.901848 6.019245 11.247224 -0.000000 66 O 7.926802 5.756191 0.295782 -0.496004 34.717303 0.47389241E+03 0.11006152E+05 8.382070 6.683530 0.508292 2.229199 0.998513 26.276124 67.244039 0.746083 0.353479 -1.146758 -0.012716 0.048167 0.027042 0.056684 -0.070397 -0.034570 -0.030222 -0.034489 0.087977 -0.103031 0.044804 0.058227 9.600230 10.078257 -3.280066 -3.593858 9.203361 4.326535 9.519072 0.000001 67 O 0.943529 9.585014 2.834992 -0.546799 40.468709 0.63901800E+03 0.16048320E+05 9.388792 7.892555 -0.144119 2.002505 0.995790 28.107353 75.648502 0.667170 0.365556 -1.133240 0.014205 0.053955 -0.028427 0.062618 0.009040 -0.054539 -0.000361 -0.059538 -0.120079 -0.081696 0.029084 0.052612 10.362758 9.144455 3.255200 0.359473 13.201686 -3.427562 8.742133 0.000000 68 O 1.317109 0.054420 1.602191 -0.493125 32.443698 0.43460105E+03 0.98807847E+04 7.986347 6.365373 0.438274 2.204431 0.998706 26.097552 66.149879 0.770579 0.349614 -1.149538 -0.013359 -0.040620 0.031497 0.053108 -0.073620 -0.033195 -0.031352 -0.013471 0.137721 -0.110230 0.050907 0.059323 9.163562 6.035359 -1.159358 2.303505 9.093849 -5.291436 12.361478 0.000002 69 O 0.193874 7.783556 0.307975 -0.542884 39.969130 0.63439893E+03 0.15929798E+05 9.387862 7.886267 -0.222621 1.980587 0.995172 28.158478 76.191028 0.663509 0.367631 -1.129765 0.016953 0.040272 -0.043678 0.061782 0.026037 0.007431 -0.044608 0.049070 0.043608 -0.067033 0.022869 0.044165 10.441003 7.590158 1.563689 -2.954460 12.668732 -1.010833 11.064118 -0.000000 70 O 0.939438 9.402244 14.378472 -0.500128 35.094993 0.46136432E+03 0.10651319E+05 8.464502 6.585970 0.467193 2.217595 0.998416 26.236202 67.099033 0.752523 0.352555 -1.146683 -0.021340 -0.047254 0.016448 0.054396 0.008464 0.075266 -0.005842 -0.040667 -0.160068 -0.105080 0.046374 0.058706 9.869948 5.581882 0.230619 -0.389517 18.371406 -1.092581 5.656556 0.000001 71 O 8.525388 10.216583 1.048860 -0.535969 39.606717 0.61591957E+03 0.15332324E+05 9.282707 7.734122 -0.224584 1.981222 0.995397 27.913770 74.889476 0.675605 0.364191 -1.133869 -0.060839 0.009858 0.003375 0.061724 -0.016020 0.013721 0.048632 0.063424 -0.013081 -0.071396 0.033080 0.038316 10.319207 13.840477 -1.386281 -1.256083 9.525092 -2.659968 7.592052 0.000000 72 O 6.348865 10.108156 1.624468 -0.496082 32.685140 0.44418902E+03 0.10153546E+05 8.028152 6.435830 0.470404 2.217021 0.998642 26.122239 66.381796 0.766273 0.349681 -1.149535 0.049154 -0.004382 -0.020573 0.053465 0.070301 -0.042207 0.032734 -0.012413 0.110083 -0.108461 0.049680 0.058781 9.140135 10.690471 2.865210 -4.126809 7.523471 -3.310736 9.206465 0.000000 73 O 3.146494 7.820287 3.796698 -0.542476 39.434575 0.61704689E+03 0.15384529E+05 9.272515 7.774013 -0.172590 1.992618 0.996485 28.086806 75.687657 0.668862 0.367285 -1.130215 0.034596 -0.013423 -0.048342 0.060943 -0.030534 -0.032727 -0.000998 -0.096858 0.102670 -0.082985 0.033541 0.049444 10.248893 10.296727 -0.518984 -1.550728 5.977398 1.744277 14.472554 0.000001 74 O 4.594715 7.773903 2.085226 -0.495709 32.404144 0.44804731E+03 0.10270735E+05 8.005260 6.477531 0.450776 2.211738 0.998386 26.194961 66.805664 0.760855 0.351177 -1.147546 -0.037166 0.010699 0.042418 0.057403 -0.003026 -0.045609 -0.040316 0.018070 -0.247463 -0.107774 0.040171 0.067603 9.058628 15.380886 1.241847 -2.087316 5.172605 0.248451 6.622393 0.000001 75 O 5.201184 9.801379 4.313150 -0.548174 42.449584 0.66544977E+03 0.16921166E+05 9.768578 8.102367 -0.291675 1.953468 0.995135 28.503125 77.773549 0.651105 0.369947 -1.127268 0.002109 0.057570 0.016244 0.059855 0.000804 0.024344 0.016589 -0.046029 -0.196095 -0.074464 0.016165 0.058300 10.890465 8.186367 0.289072 -1.659171 15.707923 2.239482 8.777104 0.000001 76 O 5.260454 0.328745 5.511632 -0.493272 33.770348 0.45569841E+03 0.10492831E+05 8.244683 6.557387 0.410171 2.198865 0.998024 26.220370 67.069774 0.751754 0.353847 -1.145114 0.005633 -0.040966 -0.027908 0.049888 -0.031285 0.017871 0.057247 0.100998 0.060525 -0.099524 0.048337 0.051187 9.437345 5.390519 -0.905619 -1.441014 9.276379 5.101432 13.645136 0.000001 77 O 2.537331 9.553231 5.708519 -0.544978 42.792155 0.63369746E+03 0.15874579E+05 9.774398 7.846554 -0.132577 2.010138 0.994942 27.995533 75.145927 0.671087 0.364340 -1.134676 -0.003676 0.042694 0.047538 0.064001 -0.002643 -0.035556 0.015450 -0.096259 0.099538 -0.076319 0.021318 0.055001 11.240017 9.570976 -0.899326 0.678787 12.901850 6.019247 11.247226 -0.000000 78 O 2.937752 11.159987 7.230480 -0.496004 34.717321 0.47389269E+03 0.11006160E+05 8.382074 6.683532 0.508291 2.229198 0.998513 26.276128 67.244060 0.746083 0.353479 -1.146758 -0.012716 -0.048167 -0.027042 0.056684 0.070397 0.034570 -0.030222 -0.034489 0.087977 -0.103031 0.044804 0.058227 9.600235 10.078262 3.280068 3.593860 9.203366 4.326537 9.519077 0.000001 79 O 5.932579 7.331164 4.691270 -0.546799 40.468709 0.63901800E+03 0.16048320E+05 9.388792 7.892555 -0.144119 2.002505 0.995790 28.107353 75.648503 0.667170 0.365556 -1.133240 0.014205 -0.053955 0.028427 0.062618 -0.009040 0.054539 -0.000361 -0.059538 -0.120079 -0.081696 0.029084 0.052612 10.362758 9.144455 -3.255200 -0.359473 13.201686 -3.427562 8.742133 0.000000 80 O 6.306159 5.497058 5.924071 -0.493125 32.443695 0.43460100E+03 0.98807832E+04 7.986346 6.365372 0.438274 2.204431 0.998706 26.097552 66.149876 0.770579 0.349613 -1.149538 -0.013359 0.040620 -0.031497 0.053108 0.073620 0.033195 -0.031352 -0.013471 0.137721 -0.110230 0.050907 0.059323 9.163561 6.035358 1.159358 -2.303504 9.093848 -5.291435 12.361476 0.000002 81 O 5.182924 9.132622 7.218287 -0.542884 39.969131 0.63439895E+03 0.15929799E+05 9.387863 7.886267 -0.222621 1.980587 0.995172 28.158478 76.191028 0.663509 0.367631 -1.129765 0.016953 -0.040272 0.043678 0.061782 -0.026038 -0.007431 -0.044608 0.049070 0.043608 -0.067033 0.022869 0.044165 10.441003 7.590158 -1.563689 2.954460 12.668732 -1.010833 11.064118 -0.000000 82 O 5.928488 7.252190 8.200314 -0.500128 35.094990 0.46136428E+03 0.10651318E+05 8.464501 6.585969 0.467193 2.217595 0.998416 26.236201 67.099029 0.752523 0.352555 -1.146683 -0.021340 0.047254 -0.016448 0.054396 -0.008464 -0.075266 -0.005842 -0.040667 -0.160068 -0.105080 0.046374 0.058706 9.869948 5.581882 -0.230619 0.389517 18.371405 -1.092581 5.656556 0.000001 83 O 3.536338 6.699595 6.477402 -0.535969 39.606718 0.61591959E+03 0.15332324E+05 9.282708 7.734122 -0.224584 1.981222 0.995397 27.913770 74.889478 0.675605 0.364191 -1.133869 -0.060839 -0.009858 -0.003375 0.061724 0.016020 -0.013721 0.048632 0.063424 -0.013081 -0.071396 0.033080 0.038316 10.319207 13.840477 1.386281 1.256084 9.525092 -2.659968 7.592052 0.000000 84 O 1.359815 6.808022 5.901794 -0.496082 32.685138 0.44418898E+03 0.10153545E+05 8.028151 6.435830 0.470404 2.217021 0.998642 26.122237 66.381790 0.766273 0.349681 -1.149535 0.049154 0.004382 0.020573 0.053465 -0.070301 0.042207 0.032734 -0.012413 0.110083 -0.108461 0.049680 0.058781 9.140135 10.690471 -2.865210 4.126809 7.523470 -3.310736 9.206464 0.000000 85 O 1.842556 2.007065 11.322960 -0.542476 39.434580 0.61704697E+03 0.15384531E+05 9.272516 7.774014 -0.172590 1.992618 0.996485 28.086807 75.687663 0.668862 0.367285 -1.130214 -0.034596 -0.013423 -0.048342 0.060943 0.030534 0.032727 -0.000998 -0.096858 0.102670 -0.082985 0.033541 0.049444 10.248894 10.296728 0.518984 1.550729 5.977399 1.744277 14.472556 0.000001 86 O 0.394335 1.960681 9.611488 -0.495709 32.404158 0.44804753E+03 0.10270742E+05 8.005263 6.477533 0.450775 2.211738 0.998386 26.194963 66.805678 0.760855 0.351177 -1.147546 0.037166 0.010698 0.042418 0.057403 0.003026 0.045609 -0.040316 0.018070 -0.247463 -0.107774 0.040171 0.067603 9.058632 15.380893 -1.241848 2.087317 5.172606 0.248451 6.622396 0.000001 87 O 9.765966 3.988157 11.839412 -0.548174 42.449583 0.66544975E+03 0.16921165E+05 9.768579 8.102367 -0.291675 1.953468 0.995135 28.503124 77.773548 0.651105 0.369947 -1.127268 -0.002109 0.057570 0.016244 0.059855 -0.000804 -0.024344 0.016589 -0.046029 -0.196094 -0.074464 0.016165 0.058300 10.890465 8.186367 -0.289072 1.659171 15.707923 2.239482 8.777104 0.000001 88 O 9.706696 5.880223 13.037894 -0.493272 33.770343 0.45569832E+03 0.10492829E+05 8.244682 6.557386 0.410171 2.198865 0.998024 26.220369 67.069768 0.751754 0.353847 -1.145114 -0.005633 -0.040966 -0.027908 0.049888 0.031285 -0.017871 0.057247 0.100998 0.060525 -0.099524 0.048337 0.051187 9.437343 5.390518 0.905619 1.441013 9.276378 5.101431 13.645134 0.000001 89 O 2.451719 3.740009 13.234781 -0.544978 42.792153 0.63369744E+03 0.15874579E+05 9.774397 7.846554 -0.132577 2.010138 0.994942 27.995533 75.145924 0.671087 0.364340 -1.134676 0.003676 0.042694 0.047538 0.064001 0.002643 0.035556 0.015450 -0.096259 0.099538 -0.076319 0.021318 0.055001 11.240016 9.570975 0.899326 -0.678788 12.901849 6.019246 11.247225 -0.000000 90 O 2.051298 5.346765 14.756742 -0.496004 34.717310 0.47389252E+03 0.11006155E+05 8.382072 6.683531 0.508291 2.229199 0.998513 26.276125 67.244047 0.746083 0.353479 -1.146758 0.012716 -0.048167 -0.027042 0.056684 -0.070397 -0.034570 -0.030222 -0.034489 0.087977 -0.103031 0.044804 0.058227 9.600232 10.078259 -3.280067 -3.593859 9.203364 4.326536 9.519075 0.000001 91 O 9.034571 1.517942 12.217532 -0.546799 40.468711 0.63901802E+03 0.16048321E+05 9.388792 7.892555 -0.144119 2.002505 0.995790 28.107353 75.648505 0.667169 0.365556 -1.133239 -0.014205 -0.053955 0.028427 0.062618 0.009040 -0.054539 -0.000361 -0.059538 -0.120079 -0.081696 0.029084 0.052612 10.362759 9.144455 3.255201 0.359473 13.201687 -3.427562 8.742134 0.000000 92 O 8.660991 11.048536 13.450333 -0.493125 32.443701 0.43460110E+03 0.98807860E+04 7.986347 6.365373 0.438274 2.204431 0.998706 26.097555 66.149886 0.770579 0.349613 -1.149538 0.013359 0.040620 -0.031497 0.053108 -0.073620 -0.033195 -0.031352 -0.013471 0.137721 -0.110230 0.050907 0.059323 9.163562 6.035359 -1.159358 2.303504 9.093849 -5.291436 12.361478 0.000002 93 O 9.784226 3.319400 14.744549 -0.542884 39.969131 0.63439894E+03 0.15929798E+05 9.387863 7.886267 -0.222621 1.980587 0.995172 28.158478 76.191028 0.663509 0.367631 -1.129765 -0.016953 -0.040272 0.043678 0.061782 0.026038 0.007431 -0.044608 0.049070 0.043608 -0.067033 0.022869 0.044165 10.441003 7.590158 1.563689 -2.954460 12.668732 -1.010833 11.064118 -0.000000 94 O 9.038662 1.700712 0.674052 -0.500128 35.094996 0.46136437E+03 0.10651321E+05 8.464502 6.585970 0.467193 2.217595 0.998416 26.236203 67.099037 0.752523 0.352555 -1.146683 0.021340 0.047254 -0.016448 0.054396 0.008464 0.075266 -0.005842 -0.040667 -0.160068 -0.105080 0.046374 0.058706 9.869949 5.581882 0.230619 -0.389517 18.371408 -1.092581 5.656556 0.000001 95 O 1.452712 0.886373 14.003664 -0.535969 39.606720 0.61591963E+03 0.15332325E+05 9.282708 7.734122 -0.224584 1.981222 0.995397 27.913771 74.889480 0.675605 0.364191 -1.133869 0.060839 -0.009858 -0.003375 0.061724 -0.016020 0.013721 0.048632 0.063424 -0.013081 -0.071396 0.033080 0.038316 10.319207 13.840478 -1.386281 -1.256084 9.525092 -2.659968 7.592052 0.000000 96 O 3.629235 0.994800 13.428056 -0.496082 32.685143 0.44418906E+03 0.10153547E+05 8.028152 6.435830 0.470403 2.217021 0.998642 26.122240 66.381799 0.766273 0.349681 -1.149535 -0.049154 0.004383 0.020573 0.053465 0.070301 -0.042207 0.032734 -0.012413 0.110083 -0.108461 0.049680 0.058781 9.140136 10.690472 2.865211 -4.126809 7.523471 -3.310736 9.206465 0.000000 97 O 6.831606 3.282669 11.255826 -0.542476 39.434577 0.61704692E+03 0.15384530E+05 9.272515 7.774014 -0.172590 1.992618 0.996485 28.086806 75.687660 0.668862 0.367285 -1.130214 -0.034596 0.013423 0.048342 0.060943 -0.030534 -0.032727 -0.000998 -0.096858 0.102670 -0.082985 0.033541 0.049444 10.248894 10.296728 -0.518984 -1.550728 5.977399 1.744277 14.472555 0.000001 98 O 5.383385 3.329053 12.967298 -0.495709 32.404149 0.44804740E+03 0.10270738E+05 8.005261 6.477531 0.450776 2.211738 0.998386 26.194962 66.805670 0.760855 0.351177 -1.147546 0.037166 -0.010699 -0.042418 0.057403 -0.003026 -0.045609 -0.040316 0.018070 -0.247463 -0.107774 0.040171 0.067603 9.058629 15.380888 1.241847 -2.087316 5.172605 0.248451 6.622394 0.000001 99 O 4.776916 1.301577 10.739374 -0.548174 42.449585 0.66544978E+03 0.16921166E+05 9.768579 8.102367 -0.291675 1.953468 0.995135 28.503125 77.773551 0.651105 0.369947 -1.127268 -0.002109 -0.057570 -0.016244 0.059855 0.000804 0.024344 0.016589 -0.046029 -0.196094 -0.074464 0.016165 0.058300 10.890465 8.186367 0.289072 -1.659172 15.707924 2.239482 8.777104 0.000001 100 O 4.717646 10.774211 9.540892 -0.493272 33.770351 0.45569846E+03 0.10492833E+05 8.244684 6.557387 0.410171 2.198865 0.998024 26.220371 67.069779 0.751754 0.353847 -1.145114 -0.005633 0.040966 0.027908 0.049888 -0.031285 0.017871 0.057247 0.100998 0.060525 -0.099524 0.048337 0.051187 9.437345 5.390519 -0.905619 -1.441014 9.276380 5.101432 13.645136 0.000001 101 O 7.440769 1.549725 9.344005 -0.544978 42.792153 0.63369744E+03 0.15874579E+05 9.774398 7.846555 -0.132576 2.010138 0.994942 27.995532 75.145926 0.671087 0.364340 -1.134676 0.003676 -0.042694 -0.047538 0.064001 -0.002643 -0.035556 0.015449 -0.096259 0.099538 -0.076319 0.021318 0.055001 11.240017 9.570976 -0.899326 0.678787 12.901850 6.019247 11.247226 -0.000000 102 O 7.040348 -0.057031 7.822044 -0.496004 34.717318 0.47389264E+03 0.11006159E+05 8.382074 6.683532 0.508291 2.229198 0.998513 26.276127 67.244056 0.746083 0.353479 -1.146758 0.012716 0.048167 0.027042 0.056684 0.070397 0.034570 -0.030222 -0.034489 0.087977 -0.103031 0.044804 0.058227 9.600234 10.078261 3.280068 3.593860 9.203365 4.326537 9.519076 0.000001 103 O 4.045521 3.771792 10.361254 -0.546799 40.468711 0.63901800E+03 0.16048320E+05 9.388792 7.892555 -0.144119 2.002505 0.995790 28.107353 75.648504 0.667170 0.365556 -1.133240 -0.014205 0.053955 -0.028427 0.062618 -0.009040 0.054539 -0.000361 -0.059538 -0.120079 -0.081696 0.029084 0.052612 10.362759 9.144456 -3.255201 -0.359473 13.201687 -3.427562 8.742133 0.000000 104 O 3.671941 5.605898 9.128453 -0.493125 32.443709 0.43460122E+03 0.98807895E+04 7.986349 6.365374 0.438273 2.204431 0.998706 26.097556 66.149894 0.770579 0.349614 -1.149538 0.013359 -0.040620 0.031496 0.053108 0.073620 0.033195 -0.031352 -0.013471 0.137721 -0.110230 0.050907 0.059323 9.163564 6.035360 1.159359 -2.303505 9.093851 -5.291437 12.361481 0.000002 105 O 4.795176 1.970334 7.834237 -0.542884 39.969130 0.63439893E+03 0.15929798E+05 9.387862 7.886266 -0.222621 1.980587 0.995172 28.158478 76.191026 0.663509 0.367631 -1.129765 -0.016953 0.040272 -0.043678 0.061782 -0.026037 -0.007431 -0.044608 0.049070 0.043608 -0.067033 0.022869 0.044165 10.441002 7.590158 -1.563689 2.954460 12.668731 -1.010833 11.064118 -0.000000 106 O 4.049612 3.850766 6.852210 -0.500128 35.094992 0.46136430E+03 0.10651318E+05 8.464502 6.585970 0.467194 2.217595 0.998416 26.236201 67.099030 0.752523 0.352555 -1.146683 0.021340 -0.047254 0.016448 0.054396 -0.008464 -0.075266 -0.005842 -0.040667 -0.160068 -0.105080 0.046374 0.058706 9.869948 5.581882 -0.230619 0.389517 18.371406 -1.092581 5.656556 0.000001 107 O 6.441762 4.403361 8.575122 -0.535969 39.606720 0.61591963E+03 0.15332326E+05 9.282708 7.734122 -0.224584 1.981222 0.995397 27.913771 74.889481 0.675605 0.364191 -1.133869 0.060839 0.009858 0.003375 0.061724 0.016020 -0.013721 0.048632 0.063424 -0.013081 -0.071396 0.033080 0.038316 10.319208 13.840478 1.386281 1.256084 9.525092 -2.659968 7.592052 0.000000 108 O 8.618285 4.294934 9.150730 -0.496082 32.685144 0.44418907E+03 0.10153548E+05 8.028152 6.435831 0.470404 2.217021 0.998642 26.122239 66.381798 0.766273 0.349681 -1.149535 -0.049154 -0.004383 -0.020573 0.053465 -0.070301 0.042207 0.032734 -0.012413 0.110083 -0.108461 0.049680 0.058781 9.140136 10.690472 -2.865211 4.126809 7.523471 -3.310737 9.206465 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000161 The total net atomic charge of the unit cell is 0.000000 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= 41020 The rms potential error without charges in kcal/mol is= 3.06095 The rms potential error with partial charges in kcal/mol is= 0.81212 The RRMSE value at monopole order= 0.26532 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.79798 The RRMSE value at monopole order with cloud penetration is= 0.26070 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.65547 The RRMSE value at dipole order= 0.21414 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.63672 The RRMSE value at dipole order with cloud penetration= 0.20801 ****************************************************** 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.