110 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.651300 0.000000 0.000000 }, { 0.000000 13.951900 0.000000 }, { 0.000000 -2.325319 14.108762 }] Zn 3.064805 2.906645 3.527191 0.770370 Zn 4.586495 8.719936 10.581572 0.770371 H 4.021523 2.421584 6.402556 0.101591 H 5.900683 1.647486 7.433907 0.130458 H 7.232009 0.325776 3.898251 0.133136 H 5.290874 1.083365 2.975538 0.096083 H 0.434594 0.567144 7.369006 0.111091 H 1.395597 -0.157657 4.935245 0.113700 H 2.293095 -0.094642 8.421520 0.117863 H 3.461448 12.625306 4.798390 0.119510 H 2.072737 12.999915 0.002822 0.106168 H 7.258023 1.837698 1.327635 0.101837 H 4.021523 3.391707 0.651825 0.101591 H 5.900683 1.840486 13.729236 0.130459 H 7.232009 5.487514 3.156130 0.133136 H 5.290874 4.729926 4.078843 0.096083 H 0.434594 2.920828 13.794137 0.111091 H 1.395597 5.970948 2.119136 0.113699 H 2.293095 3.582613 12.741623 0.117864 H 3.461448 7.139884 2.255991 0.119510 H 2.072737 6.765275 7.051559 0.106168 H 7.258023 3.975593 5.726746 0.101837 H 3.629777 9.204997 7.706206 0.101591 H 1.750617 9.979095 6.674855 0.130458 H 0.419291 11.300805 10.210511 0.133136 H 2.360426 10.543216 11.133224 0.096082 H 7.216706 11.059437 6.739756 0.111091 H 6.255703 11.784238 9.173517 0.113699 H 5.358205 11.721223 5.687242 0.117862 H 4.189852 -0.998725 9.310372 0.119510 H 5.578563 0.951985 -0.002822 0.106168 H 0.393277 9.788883 12.781127 0.101837 H 3.629777 8.234874 13.456937 0.101590 H 1.750617 9.786095 0.379526 0.130458 H 0.419291 6.139067 10.952632 0.133136 H 2.360426 6.896655 10.029919 0.096083 H 7.216706 8.705753 0.314625 0.111091 H 6.255703 5.655633 11.989626 0.113699 H 5.358205 8.043968 1.367139 0.117863 H 4.189852 4.486697 11.852771 0.119509 H 5.578563 4.861306 7.057203 0.106168 H 0.393277 7.650988 8.382016 0.101837 C 4.671119 1.995121 5.891819 0.094164 C 5.806572 1.537963 6.515426 -0.191362 C 6.818839 0.910826 5.791647 0.177480 C 6.597716 0.747124 4.431562 -0.180875 C 5.425537 1.215210 3.885553 0.090869 C 0.387921 0.455528 6.446293 -0.148480 C 1.433088 -0.098594 5.863601 -0.118012 C 2.652706 -0.637835 6.494263 0.116166 C 2.902903 -0.528081 7.868457 -0.141947 C 3.604527 12.687624 5.715459 -0.140490 C 2.068912 1.059647 1.722680 0.610565 C 1.003851 0.504361 0.825363 -0.023469 C 1.228799 13.389871 0.015520 -0.112655 C 7.427882 1.088713 0.801378 -0.137436 C 4.671119 3.818170 1.162562 0.094164 C 5.806572 4.275327 0.538955 -0.191362 C 6.818839 4.902465 1.262734 0.177480 C 6.597716 5.066167 2.622819 -0.180875 C 5.425537 4.598081 3.168828 0.090869 C 0.387921 5.357762 0.608088 -0.148480 C 1.433088 5.911885 1.190780 -0.118012 C 2.652706 6.451126 0.560118 0.116166 C 2.902903 4.016052 13.294686 -0.141947 C 3.604527 7.077566 1.338922 -0.140491 C 2.068912 4.753644 5.331701 0.610565 C 1.003851 5.308929 6.229018 -0.023469 C 1.228799 6.375320 7.038861 -0.112654 C 7.427882 4.724577 6.253003 -0.137436 C 2.980181 9.631460 8.216943 0.094164 C 1.844728 10.088618 7.593336 -0.191362 C 0.832461 10.715755 8.317115 0.177480 C 1.053584 10.879457 9.677200 -0.180875 C 2.225763 10.411371 10.223209 0.090869 C 7.263379 11.171053 7.662469 -0.148480 C 6.218212 11.725175 8.245161 -0.118012 C 4.998594 12.264416 7.614499 0.116163 C 4.748397 12.154662 6.240305 -0.141932 C 4.046773 -1.061043 8.393303 -0.140476 C 5.582388 10.566934 12.386082 0.610565 C 6.647449 11.122220 13.283399 -0.023469 C 6.422501 0.562029 -0.015520 -0.112654 C 0.223418 10.537868 13.307384 -0.137436 C 2.980181 7.808411 12.946200 0.094164 C 1.844728 7.351254 13.569807 -0.191362 C 0.832461 6.724116 12.846028 0.177480 C 1.053584 6.560414 11.485943 -0.180875 C 2.225763 7.028500 10.939934 0.090869 C 7.263379 6.268819 13.500674 -0.148480 C 6.218212 5.714696 12.917982 -0.118012 C 4.998594 5.175455 13.548644 0.116163 C 4.748397 7.610529 0.814076 -0.141932 C 4.046773 4.549015 12.769840 -0.140476 C 5.582388 6.872937 8.777061 0.610565 C 6.647449 6.317652 7.879744 -0.023469 C 6.422501 5.251261 7.069901 -0.112654 C 0.223418 6.902004 7.855759 -0.137436 N 4.466064 1.847231 4.571239 -0.237280 N 4.466064 3.966060 2.483142 -0.237281 N 3.185236 9.779350 9.537523 -0.237281 N 3.185236 7.660521 11.625620 -0.237281 O 1.820244 2.082553 2.322302 -0.572639 O 3.141624 0.545054 1.772061 -0.601234 O 1.820244 3.730737 4.732079 -0.572638 O 3.141624 5.268237 5.282320 -0.601234 O 5.831056 9.544028 11.786460 -0.572639 O 4.509676 11.081527 12.336701 -0.601234 O 5.831056 7.895844 9.376683 -0.572638 O 4.509676 6.358344 8.826442 -0.601234 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 3.064805 2.906645 3.527191 0.770370 97.940128 0.20529712E+04 0.66863928E+05 17.316596 14.784260 0.339431 1.952505 0.996955 48.394514 133.679288 0.471031 0.399252 -1.144387 -0.106956 -0.000000 -0.000000 0.106956 -0.000000 -0.000000 0.037147 0.004381 0.020308 -0.037059 -0.001194 0.038253 20.083113 23.121461 -0.000006 0.000003 17.860407 1.563705 19.267471 0.000008 2 Zn 4.586495 8.719936 10.581572 0.770371 97.940100 0.20529704E+04 0.66863891E+05 17.316590 14.784255 0.339432 1.952505 0.996955 48.394508 133.679246 0.471031 0.399252 -1.144388 0.106956 -0.000000 0.000000 0.106956 -0.000000 -0.000000 0.037147 0.004381 0.020308 -0.037059 -0.001194 0.038253 20.083106 23.121454 0.000009 0.000007 17.860401 1.563706 19.267464 0.000008 3 H 4.021523 2.421584 6.402556 0.101591 1.145408 0.84717473E+01 0.83926801E+02 1.785987 1.686900 -0.808335 2.499504 0.999347 3.391845 9.376413 0.490842 1.259612 -0.715492 -0.032340 0.024953 0.030807 0.051163 -0.011927 -0.005414 0.009809 0.015955 0.034011 -0.021272 0.001232 0.020040 1.827137 2.059235 -0.376117 -0.329967 1.754191 0.193200 1.667986 -0.000001 4 H 5.900683 1.647486 7.433907 0.130458 1.071722 0.81060255E+01 0.78941517E+02 1.669945 1.623225 -0.796319 2.512886 0.999697 3.206114 8.614790 0.515974 1.218935 -0.725784 0.004237 0.005344 0.034623 0.035288 -0.010346 0.001733 0.004792 0.014320 0.038189 -0.019732 0.006154 0.013578 1.666103 1.455800 -0.018163 0.074713 1.483945 0.048167 2.058564 -0.000001 5 H 7.232009 0.325776 3.898251 0.133136 1.042681 0.76969409E+01 0.74838910E+02 1.700821 1.627127 -1.030417 2.405835 0.997397 3.384239 9.429751 0.488361 1.289900 -0.707505 0.024901 -0.013826 -0.020013 0.034810 -0.008116 -0.000023 0.007135 0.008790 0.007459 -0.012996 0.002746 0.010250 1.718033 1.915905 -0.284134 -0.246895 1.473337 0.127794 1.764856 -0.000002 6 H 5.290874 1.083365 2.975538 0.096083 1.120307 0.81388663E+01 0.81196134E+02 1.851441 1.717547 -1.306321 2.256075 0.993704 3.861603 11.325286 0.451700 1.359204 -0.690155 -0.002621 -0.013204 -0.046305 0.048223 -0.005794 -0.002879 0.005760 -0.005540 0.039615 -0.013042 -0.002748 0.015790 1.923001 1.649105 -0.006531 0.220298 1.459124 0.077359 2.660773 -0.000001 7 H 0.434594 0.567144 7.369006 0.111091 1.098208 0.86481981E+01 0.85803147E+02 1.705741 1.677931 -0.959390 2.423850 0.997992 3.410516 9.323046 0.505679 1.220826 -0.723750 0.007028 0.005381 0.032322 0.033512 -0.007323 0.001971 0.004331 0.010417 0.031161 -0.015068 0.003786 0.011281 1.702126 1.662877 -0.116486 0.112606 1.472776 -0.037668 1.970727 -0.000002 8 H 1.395597 -0.157657 4.935245 0.113700 1.032573 0.79498707E+01 0.78190453E+02 1.715874 1.670029 -0.949808 2.433903 0.997814 3.508386 9.941528 0.473362 1.315585 -0.701641 -0.003083 0.003081 -0.036162 0.036424 -0.005246 0.000808 0.001503 0.005814 0.025793 -0.010449 0.001698 0.008751 1.732167 1.699938 -0.122473 0.118229 1.408094 -0.103633 2.088467 -0.000002 9 H 2.293095 -0.094642 8.421520 0.117863 1.027852 0.75517151E+01 0.71820034E+02 1.577645 1.527864 -0.775153 2.514220 0.999628 3.161896 8.232831 0.555585 1.159192 -0.739385 -0.022082 0.017664 0.024318 0.037296 -0.010987 -0.000954 0.007074 0.009364 0.031182 -0.018183 0.003931 0.014252 1.580793 1.752891 -0.262040 -0.183084 1.473080 0.106660 1.516408 -0.000001 10 H 3.461448 12.625306 4.798390 0.119510 1.074345 0.79916020E+01 0.77635179E+02 1.673044 1.609417 -0.823608 2.495469 0.999255 3.280305 8.834484 0.518736 1.215444 -0.725518 -0.001785 -0.001897 -0.038685 0.038772 -0.009825 0.000158 0.005897 0.011335 0.029916 -0.017326 0.005072 0.012254 1.683799 1.496498 -0.037562 0.157545 1.396169 -0.043380 2.158730 -0.000001 11 H 2.072737 12.999915 0.002822 0.106168 1.172409 0.87592224E+01 0.88378482E+02 1.851910 1.740775 -1.348537 2.234512 0.992959 3.823137 11.018986 0.467923 1.297332 -0.703187 0.035497 -0.010660 -0.003946 0.037272 -0.009962 -0.000225 0.005275 0.004462 -0.021788 -0.011180 -0.003236 0.014416 1.882581 2.292480 -0.332025 -0.012511 1.767238 0.193164 1.588026 -0.000002 12 H 7.258023 1.837698 1.327635 0.101837 1.061273 0.76280603E+01 0.75097496E+02 1.796108 1.670193 -1.398433 2.204412 0.992647 3.955910 11.636445 0.453674 1.371357 -0.686598 -0.004944 0.027433 0.020962 0.034878 -0.004426 -0.003817 0.010288 0.000934 -0.011041 -0.011753 -0.000963 0.012716 1.873138 1.586755 -0.140773 -0.056000 2.198779 0.523773 1.833882 -0.000001 13 H 4.021523 3.391707 0.651825 0.101591 1.145409 0.84717569E+01 0.83926927E+02 1.785988 1.686901 -0.808336 2.499503 0.999347 3.391847 9.376423 0.490841 1.259613 -0.715492 -0.032340 -0.024953 -0.030807 0.051162 0.011927 0.005414 0.009809 0.015955 0.034011 -0.021272 0.001233 0.020040 1.827139 2.059238 0.376117 0.329968 1.754192 0.193200 1.667987 -0.000001 14 H 5.900683 1.840486 13.729236 0.130459 1.071721 0.81060141E+01 0.78941381E+02 1.669943 1.623224 -0.796319 2.512886 0.999697 3.206112 8.614784 0.515974 1.218935 -0.725784 0.004237 -0.005344 -0.034623 0.035289 0.010346 -0.001733 0.004792 0.014320 0.038189 -0.019732 0.006154 0.013578 1.666102 1.455799 0.018163 -0.074713 1.483944 0.048166 2.058563 -0.000001 15 H 7.232009 5.487514 3.156130 0.133136 1.042681 0.76969436E+01 0.74838940E+02 1.700821 1.627127 -1.030417 2.405835 0.997397 3.384240 9.429753 0.488361 1.289899 -0.707505 0.024901 0.013826 0.020013 0.034810 0.008116 0.000023 0.007135 0.008790 0.007459 -0.012996 0.002746 0.010250 1.718033 1.915905 0.284134 0.246896 1.473336 0.127794 1.764857 -0.000001 16 H 5.290874 4.729926 4.078843 0.096083 1.120306 0.81388605E+01 0.81196062E+02 1.851441 1.717547 -1.306320 2.256075 0.993704 3.861601 11.325279 0.451700 1.359204 -0.690155 -0.002621 0.013204 0.046305 0.048223 0.005794 0.002879 0.005760 -0.005540 0.039615 -0.013042 -0.002748 0.015790 1.923000 1.649105 0.006531 -0.220298 1.459123 0.077359 2.660773 -0.000001 17 H 0.434594 2.920828 13.794137 0.111091 1.098208 0.86481955E+01 0.85803111E+02 1.705741 1.677930 -0.959389 2.423850 0.997992 3.410516 9.323044 0.505679 1.220826 -0.723750 0.007028 -0.005381 -0.032322 0.033512 0.007323 -0.001971 0.004331 0.010417 0.031161 -0.015068 0.003786 0.011281 1.702126 1.662877 0.116486 -0.112606 1.472775 -0.037668 1.970726 -0.000002 18 H 1.395597 5.970948 2.119136 0.113699 1.032574 0.79498742E+01 0.78190495E+02 1.715874 1.670029 -0.949809 2.433903 0.997814 3.508387 9.941531 0.473362 1.315586 -0.701641 -0.003083 -0.003081 0.036162 0.036424 0.005246 -0.000808 0.001503 0.005814 0.025793 -0.010449 0.001698 0.008751 1.732167 1.699939 0.122473 -0.118230 1.408095 -0.103633 2.088468 -0.000002 19 H 2.293095 3.582613 12.741623 0.117864 1.027852 0.75517114E+01 0.71819985E+02 1.577643 1.527863 -0.775153 2.514220 0.999628 3.161896 8.232828 0.555586 1.159191 -0.739386 -0.022082 -0.017664 -0.024318 0.037296 0.010987 0.000954 0.007074 0.009364 0.031182 -0.018183 0.003931 0.014252 1.580791 1.752889 0.262040 0.183084 1.473079 0.106660 1.516406 -0.000001 20 H 3.461448 7.139884 2.255991 0.119510 1.074345 0.79915968E+01 0.77635116E+02 1.673043 1.609417 -0.823609 2.495469 0.999255 3.280304 8.834481 0.518736 1.215444 -0.725518 -0.001785 0.001897 0.038685 0.038772 0.009825 -0.000158 0.005897 0.011335 0.029916 -0.017326 0.005072 0.012254 1.683799 1.496498 0.037562 -0.157545 1.396169 -0.043380 2.158729 -0.000001 21 H 2.072737 6.765275 7.051559 0.106168 1.172409 0.87592238E+01 0.88378491E+02 1.851910 1.740775 -1.348536 2.234512 0.992959 3.823137 11.018982 0.467923 1.297331 -0.703187 0.035496 0.010660 0.003946 0.037272 0.009962 0.000225 0.005275 0.004462 -0.021788 -0.011180 -0.003236 0.014416 1.882581 2.292479 0.332024 0.012511 1.767237 0.193164 1.588026 -0.000001 22 H 7.258023 3.975593 5.726746 0.101837 1.061272 0.76280535E+01 0.75097410E+02 1.796107 1.670192 -1.398432 2.204413 0.992647 3.955909 11.636440 0.453675 1.371357 -0.686599 -0.004944 -0.027433 -0.020962 0.034878 0.004426 0.003817 0.010288 0.000934 -0.011041 -0.011753 -0.000963 0.012716 1.873137 1.586754 0.140773 0.056000 2.198777 0.523773 1.833881 -0.000001 23 H 3.629777 9.204997 7.706206 0.101591 1.145410 0.84717636E+01 0.83927006E+02 1.785989 1.686901 -0.808336 2.499503 0.999347 3.391848 9.376425 0.490842 1.259612 -0.715492 0.032340 -0.024953 -0.030807 0.051162 -0.011927 -0.005414 0.009809 0.015955 0.034012 -0.021272 0.001233 0.020040 1.827139 2.059238 -0.376117 -0.329968 1.754193 0.193201 1.667988 -0.000001 24 H 1.750617 9.979095 6.674855 0.130458 1.071721 0.81060183E+01 0.78941427E+02 1.669944 1.623224 -0.796318 2.512887 0.999697 3.206113 8.614785 0.515974 1.218935 -0.725784 -0.004236 -0.005344 -0.034623 0.035288 -0.010346 0.001733 0.004792 0.014320 0.038189 -0.019732 0.006154 0.013578 1.666102 1.455799 -0.018163 0.074713 1.483944 0.048167 2.058563 -0.000001 25 H 0.419291 11.300805 10.210511 0.133136 1.042682 0.76969493E+01 0.74839008E+02 1.700821 1.627127 -1.030418 2.405834 0.997397 3.384241 9.429756 0.488361 1.289899 -0.707505 -0.024901 0.013826 0.020013 0.034810 -0.008116 -0.000023 0.007135 0.008790 0.007459 -0.012996 0.002746 0.010250 1.718033 1.915906 -0.284135 -0.246895 1.473337 0.127794 1.764857 -0.000001 26 H 2.360426 10.543216 11.133224 0.096082 1.120307 0.81388682E+01 0.81196162E+02 1.851442 1.717548 -1.306320 2.256075 0.993704 3.861604 11.325291 0.451700 1.359205 -0.690155 0.002621 0.013204 0.046305 0.048223 -0.005794 -0.002879 0.005760 -0.005540 0.039615 -0.013042 -0.002748 0.015790 1.923002 1.649106 -0.006531 0.220298 1.459124 0.077359 2.660775 -0.000001 27 H 7.216706 11.059437 6.739756 0.111091 1.098209 0.86482085E+01 0.85803263E+02 1.705741 1.677931 -0.959391 2.423849 0.997992 3.410518 9.323048 0.505679 1.220825 -0.723750 -0.007028 -0.005381 -0.032322 0.033512 -0.007323 0.001971 0.004331 0.010417 0.031161 -0.015068 0.003786 0.011281 1.702126 1.662877 -0.116486 0.112606 1.472776 -0.037668 1.970727 -0.000002 28 H 6.255703 11.784238 9.173517 0.113699 1.032574 0.79498792E+01 0.78190566E+02 1.715876 1.670030 -0.949810 2.433902 0.997814 3.508388 9.941539 0.473361 1.315587 -0.701641 0.003083 -0.003081 0.036162 0.036424 -0.005246 0.000808 0.001503 0.005814 0.025793 -0.010449 0.001698 0.008751 1.732168 1.699940 -0.122473 0.118230 1.408096 -0.103634 2.088469 -0.000002 29 H 5.358205 11.721223 5.687242 0.117862 1.027858 0.75517707E+01 0.71820681E+02 1.577650 1.527869 -0.775155 2.514218 0.999628 3.161904 8.232853 0.555585 1.159190 -0.739386 0.022082 -0.017664 -0.024318 0.037296 -0.010987 -0.000954 0.007074 0.009364 0.031183 -0.018183 0.003931 0.014252 1.580798 1.752897 -0.262042 -0.183087 1.473084 0.106661 1.516412 -0.000001 30 H 4.189852 -0.998725 9.310372 0.119510 1.074351 0.79916490E+01 0.77635740E+02 1.673049 1.609421 -0.823612 2.495467 0.999255 3.280310 8.834500 0.518736 1.215442 -0.725518 0.001785 0.001897 0.038685 0.038772 -0.009825 0.000158 0.005897 0.011335 0.029916 -0.017326 0.005072 0.012254 1.683804 1.496502 -0.037562 0.157546 1.396172 -0.043380 2.158740 -0.000001 31 H 5.578563 0.951985 -0.002822 0.106168 1.172411 0.87592373E+01 0.88378666E+02 1.851911 1.740776 -1.348538 2.234511 0.992959 3.823140 11.018995 0.467923 1.297331 -0.703187 -0.035496 0.010660 0.003946 0.037272 -0.009962 -0.000225 0.005275 0.004462 -0.021788 -0.011180 -0.003236 0.014416 1.882583 2.292481 -0.332025 -0.012511 1.767239 0.193165 1.588027 -0.000002 32 H 0.393277 9.788883 12.781127 0.101837 1.061272 0.76280559E+01 0.75097446E+02 1.796108 1.670193 -1.398433 2.204412 0.992647 3.955909 11.636443 0.453674 1.371358 -0.686598 0.004944 -0.027433 -0.020962 0.034878 -0.004426 -0.003817 0.010288 0.000934 -0.011041 -0.011753 -0.000963 0.012716 1.873138 1.586755 -0.140773 -0.056000 2.198778 0.523773 1.833881 -0.000001 33 H 3.629777 8.234874 13.456937 0.101590 1.145411 0.84717745E+01 0.83927138E+02 1.785990 1.686902 -0.808336 2.499503 0.999347 3.391850 9.376431 0.490841 1.259612 -0.715492 0.032340 0.024953 0.030807 0.051162 0.011927 0.005414 0.009809 0.015955 0.034012 -0.021272 0.001233 0.020040 1.827141 2.059239 0.376118 0.329968 1.754194 0.193201 1.667989 -0.000001 34 H 1.750617 9.786095 0.379526 0.130458 1.071721 0.81060106E+01 0.78941333E+02 1.669943 1.623223 -0.796317 2.512887 0.999697 3.206112 8.614781 0.515975 1.218935 -0.725784 -0.004237 0.005344 0.034623 0.035288 0.010346 -0.001733 0.004792 0.014320 0.038189 -0.019732 0.006154 0.013578 1.666101 1.455799 0.018163 -0.074713 1.483943 0.048166 2.058562 -0.000001 35 H 0.419291 6.139067 10.952632 0.133136 1.042680 0.76969328E+01 0.74838812E+02 1.700820 1.627126 -1.030415 2.405835 0.997397 3.384238 9.429747 0.488361 1.289900 -0.707505 -0.024901 -0.013826 -0.020013 0.034810 0.008116 0.000023 0.007135 0.008790 0.007459 -0.012996 0.002746 0.010250 1.718032 1.915904 0.284134 0.246895 1.473335 0.127794 1.764856 -0.000001 36 H 2.360426 6.896655 10.029919 0.096083 1.120306 0.81388600E+01 0.81196054E+02 1.851441 1.717546 -1.306320 2.256075 0.993704 3.861601 11.325278 0.451700 1.359204 -0.690155 0.002621 -0.013204 -0.046306 0.048223 0.005794 0.002879 0.005760 -0.005540 0.039615 -0.013042 -0.002748 0.015790 1.923000 1.649104 0.006531 -0.220297 1.459123 0.077359 2.660772 -0.000001 37 H 7.216706 8.705753 0.314625 0.111091 1.098208 0.86481994E+01 0.85803156E+02 1.705741 1.677931 -0.959390 2.423849 0.997992 3.410516 9.323043 0.505679 1.220825 -0.723750 -0.007028 0.005381 0.032322 0.033512 0.007323 -0.001971 0.004331 0.010417 0.031161 -0.015068 0.003786 0.011281 1.702126 1.662877 0.116486 -0.112606 1.472775 -0.037668 1.970726 -0.000002 38 H 6.255703 5.655633 11.989626 0.113699 1.032574 0.79498790E+01 0.78190556E+02 1.715875 1.670030 -0.949809 2.433903 0.997814 3.508388 9.941536 0.473362 1.315586 -0.701641 0.003083 0.003081 -0.036162 0.036424 0.005246 -0.000808 0.001503 0.005814 0.025793 -0.010449 0.001698 0.008751 1.732168 1.699940 0.122473 -0.118230 1.408095 -0.103633 2.088468 -0.000002 39 H 5.358205 8.043968 1.367139 0.117863 1.027858 0.75517612E+01 0.71820566E+02 1.577649 1.527868 -0.775154 2.514218 0.999628 3.161902 8.232846 0.555586 1.159189 -0.739386 0.022082 0.017664 0.024318 0.037296 0.010987 0.000954 0.007074 0.009364 0.031183 -0.018184 0.003931 0.014252 1.580797 1.752896 0.262042 0.183087 1.473083 0.106661 1.516411 -0.000001 40 H 4.189852 4.486697 11.852771 0.119509 1.074352 0.79916591E+01 0.77635856E+02 1.673049 1.609422 -0.823613 2.495466 0.999255 3.280312 8.834504 0.518736 1.215442 -0.725519 0.001785 -0.001897 -0.038685 0.038772 0.009825 -0.000158 0.005897 0.011335 0.029916 -0.017326 0.005072 0.012254 1.683805 1.496502 0.037562 -0.157546 1.396173 -0.043380 2.158741 -0.000001 41 H 5.578563 4.861306 7.057203 0.106168 1.172408 0.87592174E+01 0.88378414E+02 1.851909 1.740774 -1.348536 2.234512 0.992959 3.823136 11.018980 0.467923 1.297331 -0.703187 -0.035496 -0.010660 -0.003946 0.037272 0.009962 0.000225 0.005275 0.004462 -0.021788 -0.011180 -0.003236 0.014416 1.882580 2.292479 0.332024 0.012511 1.767237 0.193164 1.588026 -0.000001 42 H 0.393277 7.650988 8.382016 0.101837 1.061271 0.76280424E+01 0.75097282E+02 1.796106 1.670192 -1.398431 2.204413 0.992647 3.955907 11.636436 0.453674 1.371358 -0.686598 0.004944 0.027433 0.020962 0.034878 0.004426 0.003817 0.010288 0.000934 -0.011041 -0.011753 -0.000963 0.012716 1.873137 1.586754 0.140773 0.056000 2.198776 0.523773 1.833880 -0.000001 43 C 4.671119 1.995121 5.891819 0.094164 24.646888 0.33894239E+03 0.75339433E+04 7.525925 6.275604 0.155846 2.070562 0.999220 26.252734 74.875988 0.632402 0.435729 -1.045753 0.012981 -0.005903 -0.043792 0.046055 0.014442 -0.025668 0.014512 -0.038122 -0.011189 -0.043416 0.015536 0.027880 8.216239 9.630536 -2.530052 1.243172 6.167988 -0.301048 8.850194 -0.000070 44 C 5.806572 1.537963 6.515426 -0.191362 30.946622 0.45392586E+03 0.10809427E+05 8.643146 7.181728 0.012722 1.983675 0.998188 29.802635 86.801069 0.603648 0.426093 -1.055968 -0.003408 0.010251 -0.004518 0.011709 0.011548 0.005318 0.003710 -0.018769 0.048065 -0.023161 0.004255 0.018906 9.546499 12.475729 -3.554891 1.132552 7.549488 -0.308787 8.614280 0.000073 45 C 6.818839 0.910826 5.791647 0.177480 32.240528 0.38820253E+03 0.88665906E+04 9.074237 6.725501 -0.161705 1.977711 0.999367 25.493367 72.097666 0.613742 0.436940 -1.052105 0.017621 0.005342 0.003825 0.018806 -0.003226 0.002088 -0.003065 0.006931 0.002538 -0.005905 -0.000297 0.006202 11.169894 16.181034 -5.072090 3.197216 7.636911 -1.191943 9.691737 -0.000052 46 C 6.597716 0.747124 4.431562 -0.180875 30.737637 0.43494453E+03 0.10248583E+05 8.595111 7.013076 0.138433 2.030989 0.998675 29.324845 84.991497 0.613002 0.424047 -1.057117 0.009778 0.010052 -0.008895 0.016607 0.006642 -0.008002 0.006862 -0.008418 -0.068598 -0.026507 0.007081 0.019427 9.570636 11.729750 -2.919345 2.651080 6.083129 -0.787499 10.899030 0.000078 47 C 5.425537 1.215210 3.885553 0.090869 26.065481 0.34786858E+03 0.77981015E+04 7.854353 6.375287 -0.070288 1.990933 0.999291 26.715568 77.012915 0.623615 0.438143 -1.042256 -0.021189 0.012676 0.045686 0.051931 0.034442 -0.020729 0.013268 -0.055717 0.007091 -0.055759 0.012372 0.043387 8.717828 10.340355 -2.767069 1.579572 5.939817 -0.190267 9.873311 -0.000075 48 C 0.387921 0.455528 6.446293 -0.148480 37.604403 0.43431333E+03 0.10233483E+05 9.905863 7.004541 0.084564 2.003627 0.999237 29.554711 85.752174 0.613618 0.423631 -1.057017 -0.011098 0.020644 -0.015393 0.028040 0.008621 0.010105 0.006916 -0.022855 0.062503 -0.025983 -0.000203 0.026186 12.673738 20.893470 -6.924176 2.869491 8.930195 -1.628349 8.197550 0.000023 49 C 1.433088 -0.098594 5.863601 -0.118012 38.307521 0.43299261E+03 0.10197430E+05 10.055964 7.002260 0.145725 2.027308 0.999305 29.277818 85.005311 0.612447 0.424646 -1.056091 0.022228 0.003240 0.011285 0.025139 0.019651 0.005700 0.001401 -0.043911 0.053245 -0.038753 0.015830 0.022923 13.065217 21.516089 -7.344347 2.923372 9.132805 -1.984328 8.546758 -0.000038 50 C 2.652706 -0.637835 6.494263 0.116166 33.763984 0.41742703E+03 0.96978748E+04 9.305592 6.924546 -0.225597 1.944827 0.999280 26.413717 75.066336 0.612036 0.430758 -1.057034 -0.010099 0.005491 -0.006447 0.013180 -0.025660 0.013490 -0.004974 0.038509 0.026970 -0.036635 0.001289 0.035345 11.631688 17.152441 -5.621388 3.256043 8.068529 -1.980304 9.674093 -0.000005 51 C 2.902903 -0.528081 7.868457 -0.141947 30.412404 0.44098590E+03 0.10429955E+05 8.561073 7.084491 -0.048513 1.957535 0.999104 29.711861 86.359142 0.606771 0.426799 -1.055093 0.015197 -0.008572 0.012962 0.021736 -0.018148 -0.014713 0.012983 -0.005897 0.000889 -0.019347 -0.011360 0.030707 9.610293 12.213669 -3.512027 2.702747 7.037831 -1.625789 9.579380 -0.000002 52 C 3.604527 12.687624 5.715459 -0.140490 30.759587 0.43180762E+03 0.10173992E+05 8.623890 7.000333 -0.066920 1.952207 0.999128 29.721195 86.629207 0.610839 0.425577 -1.054327 0.029179 -0.000542 0.007805 0.030210 0.008871 0.005719 0.002066 -0.010504 0.081178 -0.024149 -0.003895 0.028044 9.751799 13.155344 -3.924289 1.491170 7.188041 -1.076780 8.912013 0.000003 53 C 2.068912 1.059647 1.722680 0.610565 21.576258 0.22217011E+03 0.44822304E+04 7.199926 5.313488 -0.059524 2.041092 0.999560 21.964077 61.398629 0.637078 0.476546 -1.013759 0.028424 0.038300 0.030214 0.056460 0.021284 -0.049093 -0.058192 -0.036557 0.137068 -0.063916 -0.039354 0.103269 8.660656 9.974141 1.269144 3.299895 8.034593 3.499956 7.973233 -0.000031 54 C 1.003851 0.504361 0.825363 -0.023469 37.966959 0.41504372E+03 0.95847604E+04 9.770147 6.739549 0.010297 2.009729 0.999342 26.964229 75.267796 0.646278 0.410392 -1.074817 -0.025608 -0.012743 -0.037686 0.047312 0.005244 -0.012716 -0.007814 0.004683 -0.012463 -0.014253 -0.003659 0.017912 12.459624 13.669053 1.949907 4.908617 11.369757 6.461700 12.340062 0.000008 55 C 1.228799 13.389871 0.015520 -0.112655 35.926560 0.43642597E+03 0.10336004E+05 9.605696 7.069689 -0.131809 1.927264 0.999490 29.993756 88.368325 0.602203 0.429459 -1.049309 -0.024340 0.023358 -0.016994 0.037773 -0.003999 -0.015817 -0.019719 0.035862 -0.025699 -0.034305 0.004949 0.029356 11.484551 11.313477 1.114742 3.200362 11.450501 6.320299 11.689674 -0.000006 56 C 7.427882 1.088713 0.801378 -0.137436 35.375077 0.45819251E+03 0.10979972E+05 9.508760 7.245862 -0.073957 1.941407 0.999507 30.418006 90.029805 0.594825 0.429698 -1.049582 -0.001628 -0.022096 -0.018182 0.028661 0.014918 -0.026055 0.005276 -0.025805 0.025887 -0.038475 0.012809 0.025666 11.053450 12.873390 0.449637 3.280075 10.154928 4.595524 10.132031 -0.000004 57 C 4.671119 3.818170 1.162562 0.094164 24.646888 0.33894236E+03 0.75339427E+04 7.525925 6.275604 0.155844 2.070561 0.999220 26.252739 74.876014 0.632402 0.435729 -1.045753 0.012981 0.005903 0.043792 0.046055 -0.014442 0.025668 0.014512 -0.038122 -0.011190 -0.043416 0.015535 0.027880 8.216240 9.630538 2.530051 -1.243172 6.167987 -0.301047 8.850194 -0.000071 58 C 5.806572 4.275327 0.538955 -0.191362 30.946628 0.45392599E+03 0.10809431E+05 8.643147 7.181729 0.012723 1.983676 0.998188 29.802638 86.801078 0.603648 0.426093 -1.055968 -0.003408 -0.010251 0.004518 0.011709 -0.011547 -0.005319 0.003710 -0.018769 0.048065 -0.023161 0.004255 0.018906 9.546500 12.475732 3.554892 -1.132556 7.549489 -0.308789 8.614279 0.000073 59 C 6.818839 4.902465 1.262734 0.177480 32.240532 0.38820257E+03 0.88665919E+04 9.074238 6.725502 -0.161705 1.977711 0.999367 25.493367 72.097668 0.613742 0.436940 -1.052105 0.017621 -0.005342 -0.003825 0.018806 0.003226 -0.002088 -0.003065 0.006931 0.002538 -0.005905 -0.000296 0.006202 11.169896 16.181037 5.072090 -3.197219 7.636913 -1.191944 9.691738 -0.000052 60 C 6.597716 5.066167 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12.673742 20.893475 6.924179 -2.869495 8.930199 -1.628352 8.197552 0.000017 63 C 1.433088 5.911885 1.190780 -0.118012 38.307525 0.43299271E+03 0.10197433E+05 10.055966 7.002261 0.145724 2.027308 0.999305 29.277817 85.005315 0.612447 0.424646 -1.056091 0.022228 -0.003240 -0.011285 0.025138 -0.019652 -0.005700 0.001401 -0.043911 0.053245 -0.038753 0.015830 0.022923 13.065220 21.516094 7.344351 -2.923374 9.132809 -1.984328 8.546759 -0.000033 64 C 2.652706 6.451126 0.560118 0.116166 33.763969 0.41742685E+03 0.96978699E+04 9.305590 6.924545 -0.225598 1.944827 0.999280 26.413716 75.066337 0.612036 0.430758 -1.057034 -0.010099 -0.005492 0.006447 0.013180 0.025660 -0.013490 -0.004974 0.038509 0.026970 -0.036634 0.001289 0.035345 11.631683 17.152436 5.621383 -3.256039 8.068524 -1.980300 9.674090 -0.000007 65 C 2.902903 4.016052 13.294686 -0.141947 30.412416 0.44098622E+03 0.10429965E+05 8.561076 7.084494 -0.048514 1.957534 0.999104 29.711865 86.359160 0.606770 0.426800 -1.055093 0.015197 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0.038300 0.030214 0.056460 -0.021284 0.049093 -0.058192 -0.036557 0.137068 -0.063916 -0.039354 0.103269 8.660657 9.974146 -1.269143 -3.299897 8.034592 3.499954 7.973233 -0.000032 96 C 6.647449 6.317652 7.879744 -0.023469 37.966959 0.41504382E+03 0.95847628E+04 9.770147 6.739550 0.010298 2.009729 0.999342 26.964226 75.267781 0.646278 0.410392 -1.074817 0.025608 -0.012743 -0.037686 0.047312 -0.005244 0.012716 -0.007814 0.004682 -0.012463 -0.014253 -0.003659 0.017912 12.459622 13.669057 -1.949905 -4.908618 11.369752 6.461695 12.340057 0.000011 97 C 6.422501 5.251261 7.069901 -0.112654 35.926546 0.43642590E+03 0.10336002E+05 9.605693 7.069688 -0.131808 1.927264 0.999490 29.993749 88.368291 0.602203 0.429459 -1.049309 0.024340 0.023358 -0.016994 0.037773 0.003999 0.015817 -0.019719 0.035862 -0.025699 -0.034305 0.004949 0.029356 11.484547 11.313476 -1.114746 -3.200364 11.450496 6.320295 11.689670 -0.000007 98 C 0.223418 6.902004 7.855759 -0.137436 35.375053 0.45819217E+03 0.10979962E+05 9.508756 7.245860 -0.073958 1.941407 0.999507 30.418002 90.029792 0.594825 0.429698 -1.049581 0.001628 -0.022096 -0.018182 0.028661 -0.014918 0.026055 0.005276 -0.025805 0.025886 -0.038475 0.012809 0.025666 11.053444 12.873387 -0.449636 -3.280073 10.154920 4.595519 10.132026 -0.000004 99 N 4.466064 1.847231 4.571239 -0.237280 34.036443 0.53550060E+03 0.13044162E+05 8.775073 7.506743 -0.108556 1.991256 0.997955 28.054433 77.752681 0.637200 0.394616 -1.096702 0.121032 -0.048238 0.066536 0.146296 0.004913 -0.043287 0.032581 -0.051383 0.101222 -0.066735 -0.000294 0.067029 9.595590 10.063693 -2.825548 0.962326 7.278886 -0.595916 11.444192 0.000076 100 N 4.466064 3.966060 2.483142 -0.237281 34.036457 0.53550095E+03 0.13044172E+05 8.775077 7.506747 -0.108557 1.991256 0.997955 28.054441 77.752716 0.637199 0.394616 -1.096701 0.121032 0.048238 -0.066536 0.146296 -0.004912 0.043287 0.032581 -0.051383 0.101222 -0.066735 -0.000294 0.067029 9.595594 10.063694 2.825548 -0.962325 7.278889 -0.595916 11.444198 0.000077 101 N 3.185236 9.779350 9.537523 -0.237281 34.036464 0.53550103E+03 0.13044175E+05 8.775078 7.506747 -0.108557 1.991256 0.997955 28.054446 77.752736 0.637199 0.394616 -1.096701 -0.121032 0.048237 -0.066536 0.146296 0.004913 -0.043287 0.032581 -0.051383 0.101222 -0.066735 -0.000294 0.067029 9.595595 10.063698 -2.825549 0.962326 7.278889 -0.595916 11.444200 0.000077 102 N 3.185236 7.660521 11.625620 -0.237281 34.036470 0.53550116E+03 0.13044179E+05 8.775079 7.506748 -0.108558 1.991255 0.997955 28.054449 77.752748 0.637199 0.394616 -1.096701 -0.121032 -0.048237 0.066536 0.146296 -0.004913 0.043287 0.032581 -0.051383 0.101222 -0.066735 -0.000294 0.067029 9.595597 10.063699 2.825551 -0.962325 7.278892 -0.595917 11.444199 0.000080 103 O 1.820244 2.082553 2.322302 -0.572639 37.945679 0.54747784E+03 0.13244172E+05 8.971608 7.241089 0.304483 2.150978 0.996234 27.587445 73.162538 0.704978 0.359147 -1.136877 0.037277 -0.029615 -0.005989 0.047984 0.028608 -0.004063 0.034596 -0.066388 0.102758 -0.063822 0.000949 0.062873 10.488548 8.398301 1.993315 2.262545 12.764759 5.532404 10.302584 0.000014 104 O 3.141624 0.545054 1.772061 -0.601234 31.320798 0.48300645E+03 0.11303582E+05 7.760935 6.746216 0.845700 2.306530 0.998320 27.842679 72.194599 0.740703 0.353345 -1.143599 -0.015316 0.026702 -0.016167 0.034770 -0.019243 -0.028233 -0.064578 0.081887 0.042667 -0.096220 0.033209 0.063011 8.289955 11.930181 -1.284254 1.695461 6.393186 0.703172 6.546497 0.000016 105 O 1.820244 3.730737 4.732079 -0.572638 37.945663 0.54747770E+03 0.13244167E+05 8.971606 7.241088 0.304484 2.150979 0.996234 27.587433 73.162493 0.704978 0.359147 -1.136877 0.037277 0.029614 0.005990 0.047984 -0.028608 0.004063 0.034596 -0.066389 0.102759 -0.063822 0.000949 0.062873 10.488545 8.398300 -1.993317 -2.262545 12.764757 5.532400 10.302577 0.000013 106 O 3.141624 5.268237 5.282320 -0.601234 31.320754 0.48300558E+03 0.11303556E+05 7.760929 6.746211 0.845697 2.306529 0.998320 27.842653 72.194516 0.740703 0.353345 -1.143599 -0.015315 -0.026701 0.016167 0.034769 0.019244 0.028233 -0.064578 0.081887 0.042666 -0.096220 0.033210 0.063011 8.289948 11.930171 1.284253 -1.695460 6.393182 0.703170 6.546492 0.000015 107 O 5.831056 9.544028 11.786460 -0.572639 37.945695 0.54747804E+03 0.13244178E+05 8.971611 7.241090 0.304484 2.150978 0.996234 27.587452 73.162562 0.704978 0.359147 -1.136877 -0.037277 0.029615 0.005990 0.047984 0.028608 -0.004063 0.034596 -0.066389 0.102758 -0.063822 0.000949 0.062873 10.488551 8.398304 1.993317 2.262546 12.764763 5.532406 10.302585 0.000014 108 O 4.509676 11.081527 12.336701 -0.601234 31.320809 0.48300668E+03 0.11303589E+05 7.760939 6.746219 0.845697 2.306529 0.998320 27.842681 72.194616 0.740703 0.353345 -1.143599 0.015316 -0.026702 0.016167 0.034770 -0.019243 -0.028233 -0.064578 0.081887 0.042667 -0.096220 0.033209 0.063011 8.289958 11.930186 -1.284254 1.695462 6.393189 0.703172 6.546499 0.000015 109 O 5.831056 7.895844 9.376683 -0.572638 37.945691 0.54747823E+03 0.13244183E+05 8.971609 7.241091 0.304486 2.150979 0.996234 27.587447 73.162535 0.704978 0.359147 -1.136877 -0.037277 -0.029615 -0.005989 0.047984 -0.028608 0.004063 0.034596 -0.066389 0.102758 -0.063822 0.000949 0.062873 10.488548 8.398302 -1.993317 -2.262546 12.764762 5.532403 10.302581 0.000014 110 O 4.509676 6.358344 8.826442 -0.601234 31.320780 0.48300607E+03 0.11303571E+05 7.760933 6.746214 0.845698 2.306529 0.998320 27.842669 72.194568 0.740703 0.353345 -1.143599 0.015316 0.026701 -0.016167 0.034770 0.019243 0.028233 -0.064578 0.081887 0.042666 -0.096220 0.033210 0.063011 8.289952 11.930178 1.284254 -1.695461 6.393185 0.703171 6.546495 0.000016 ****************************************************** 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 -0.000003 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= 28508 The rms potential error without charges in kcal/mol is= 5.77446 The rms potential error with partial charges in kcal/mol is= 0.52931 The RRMSE value at monopole order= 0.09166 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.52279 The RRMSE value at monopole order with cloud penetration is= 0.09054 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.30145 The RRMSE value at dipole order= 0.05220 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.28987 The RRMSE value at dipole order with cloud penetration= 0.05020 ****************************************************** 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.