234 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.848000 0.000000 0.000000 }, { 0.000000 17.664000 0.000000 }, { 0.000000 -6.832295 16.792272 }] Zn 1.458074 -1.090301 2.793898 0.997967 Zn 13.430016 16.486299 2.801623 1.012204 Zn 7.480571 7.693723 2.781136 1.079387 Zn 5.961917 8.860711 0.083122 1.015966 Zn 8.882074 6.506153 5.602238 0.997967 Zn 6.006016 6.593554 5.594513 1.012204 Zn 0.056571 -2.277870 5.615000 1.079387 Zn 13.385917 14.219142 8.313014 1.015966 Zn 13.389926 11.922006 13.998374 0.997967 Zn 1.417984 -5.654594 13.990649 1.012204 Zn 7.367429 3.137982 14.011136 1.079387 Zn 8.886083 1.970994 16.709150 1.015967 Zn 5.965926 4.325552 11.190034 0.997967 Zn 8.841984 4.238151 11.197759 1.012204 Zn 14.791429 -4.554425 11.177272 1.079387 Zn 1.462083 -3.387437 8.479258 1.015966 Zn 0.000000 0.000000 0.000000 1.090416 Zn 7.424000 5.415853 8.396136 1.090416 H -0.010394 0.663018 2.282070 0.544398 H 0.089088 14.680235 3.282889 0.490891 H 7.418061 7.015608 0.470184 0.519078 H 13.185024 2.996598 2.090638 0.119646 H 10.352026 -3.472852 16.011431 0.119502 H 11.870976 4.266307 3.541490 0.122243 H 9.033523 4.631601 0.668332 0.116293 H 12.161997 8.792829 14.496768 0.110508 H 11.104819 13.435939 0.940367 0.115468 H 11.162726 7.218349 13.104689 0.112909 H 10.110003 5.011900 16.343918 0.111323 H 3.694182 11.942015 1.989884 0.116551 H 6.013440 10.730399 5.076304 0.114937 H 2.571674 13.413310 3.405473 0.110706 H 4.792934 12.099709 6.525477 0.118097 H 7.413606 4.752835 6.114066 0.544398 H 7.513088 8.399617 5.113247 0.490891 H -0.005939 -1.599755 7.925952 0.519078 H 5.761024 2.419254 6.305498 0.119646 H 2.928026 2.056410 9.176977 0.119501 H 4.446976 1.149545 4.854646 0.122243 H 1.609523 0.784251 7.727804 0.116293 H 4.737997 7.454729 10.691640 0.110508 H 3.680819 9.643914 7.455769 0.115468 H 3.738726 9.029209 12.083719 0.112909 H 2.686003 11.235657 8.844490 0.111323 H 11.118182 11.137838 6.406252 0.116551 H 13.437440 12.349454 3.319832 0.114937 H 9.995674 9.666543 4.990663 0.110706 H 12.216934 10.980143 1.870659 0.118097 H 0.010394 10.168687 14.510202 0.544398 H 14.758912 -3.848530 13.509383 0.490891 H 7.429939 3.816097 16.322088 0.519078 H 1.662976 7.835107 14.701634 0.119646 H 4.495974 14.304557 0.780841 0.119501 H 2.977024 6.565398 13.250782 0.122243 H 5.814477 6.200104 16.123940 0.116293 H 2.686003 2.038876 2.295504 0.110508 H 3.743181 -2.604234 15.851905 0.115468 H 3.685274 3.613356 3.687583 0.112909 H 4.737997 5.819805 0.448354 0.111323 H 11.153818 -1.110310 14.802388 0.116551 H 8.834560 0.101306 11.715968 0.114937 H 12.276326 -2.581605 13.386799 0.110706 H 10.055066 -1.268004 10.266795 0.118097 H 7.434394 6.078870 10.678206 0.544398 H 7.334912 2.432088 11.679025 0.490891 H 0.005939 12.431460 8.866320 0.519078 H 9.086976 8.412451 10.486774 0.119646 H 11.919974 8.775295 7.615295 0.119501 H 10.401024 9.682160 11.937626 0.122243 H 13.238477 10.047454 9.064468 0.116293 H 10.110003 3.376976 6.100632 0.110508 H 11.167181 1.187791 9.336503 0.115468 H 11.109274 1.802496 4.708553 0.112909 H 12.161997 -0.403952 7.947782 0.111323 H 3.729818 -0.306133 10.386020 0.116551 H 1.410560 -1.517749 13.472440 0.114937 H 4.852326 1.165162 11.801609 0.110706 H 2.631066 -0.148438 14.921613 0.118097 C 12.723103 -4.614840 16.389593 0.598728 C 11.884785 3.046409 0.519049 -0.022737 C 12.340470 3.323712 1.804162 -0.100785 C 10.657152 3.540491 0.100922 -0.098561 C 11.560207 4.076457 2.664430 -0.098191 C 9.872732 4.295292 0.959175 -0.100657 C 10.320548 4.555195 2.247981 -0.022935 C 9.476142 5.362557 3.181968 0.605991 C 12.419610 15.674296 0.346089 0.613552 C 11.733484 7.847979 16.248538 -0.025855 C 11.745659 8.026371 14.871908 -0.100713 C 11.118331 13.555764 -0.001008 -0.098892 C 11.154115 7.090764 14.046903 -0.100541 C 10.526193 5.779309 15.968611 -0.101765 C 10.542674 5.959376 14.590469 -0.022935 C 9.859220 4.972322 13.696113 0.617497 C 5.621898 10.175870 2.501545 0.609084 C 4.941711 11.172783 3.398588 -0.024053 C 3.924920 11.979746 2.910437 -0.102210 C 5.288561 11.246662 4.744321 -0.100454 C 3.243991 12.840578 3.754248 -0.099004 C 4.574669 12.075003 5.601566 -0.099822 C 3.543327 12.868256 5.113247 -0.019811 C 2.684667 13.703104 6.024396 0.615889 C 5.299103 3.198397 8.798815 0.598728 C 4.460785 2.369444 7.877087 -0.022737 C 4.916470 2.092140 6.591974 -0.100785 C 3.233152 1.875362 8.295214 -0.098561 C 4.136207 1.339395 5.731706 -0.098192 C 2.448732 1.120561 7.436961 -0.100657 C 2.896548 0.860658 6.148155 -0.022935 C 2.052142 0.053296 5.214168 0.605991 C 4.995610 7.405557 8.050047 0.613552 C 4.309484 8.399579 8.939870 -0.025855 C 4.321659 8.221186 10.316500 -0.100713 C 3.694331 9.524089 8.397144 -0.098892 C 3.730115 9.156794 11.141505 -0.100541 C 3.102193 10.468248 9.219797 -0.101764 C 3.118674 10.288181 10.597939 -0.022935 C 2.435220 11.275236 11.492295 0.617497 C 13.045898 12.903983 5.894591 0.609084 C 12.365711 11.907069 4.997548 -0.024053 C 11.348920 11.100107 5.485699 -0.102209 C 12.712561 11.833190 3.651815 -0.100454 C 10.667991 10.239274 4.641888 -0.099004 C 11.998669 11.004850 2.794570 -0.099822 C 10.967327 10.211596 3.282889 -0.019811 C 10.108667 9.376749 2.371740 0.615889 C 2.124897 15.446545 0.402679 0.598728 C 2.963215 7.785296 16.273223 -0.022737 C 2.507530 7.507993 14.988110 -0.100785 C 4.190848 7.291214 16.691350 -0.098561 C 3.287793 6.755248 14.127842 -0.098191 C 4.975268 6.536413 15.833097 -0.100657 C 4.527452 6.276510 14.544291 -0.022935 C 5.371858 5.469148 13.610304 0.605991 C 2.428390 -4.842591 16.446183 0.613552 C 3.114516 2.983726 0.543734 -0.025855 C 3.102341 2.805334 1.920364 -0.100713 C 3.729669 4.108236 0.001008 -0.098892 C 3.693885 3.740941 2.745369 -0.100541 C 4.321807 5.052396 0.823661 -0.101765 C 4.305326 4.872329 2.201803 -0.022935 C 4.988780 5.859383 3.096159 0.617497 C 9.226102 0.655835 14.290727 0.609084 C 9.906289 -0.341078 13.393684 -0.024053 C 10.923080 -1.148041 13.881835 -0.102209 C 9.559439 -0.414957 12.047951 -0.100454 C 11.604009 -2.008873 13.038024 -0.099004 C 10.273331 -1.243298 11.190706 -0.099822 C 11.304673 -2.036551 11.679025 -0.019811 C 12.163333 -2.871399 10.767876 0.615889 C 9.548897 7.633308 7.993457 0.598728 C 10.387215 8.462261 8.915185 -0.022737 C 9.931530 8.739565 10.200298 -0.100785 C 11.614848 8.956343 8.497058 -0.098561 C 10.711793 9.492310 11.060566 -0.098191 C 12.399268 9.711144 9.355311 -0.100657 C 11.951452 9.971047 10.644117 -0.022935 C 12.795858 10.778409 11.578104 0.605991 C 9.852390 3.426148 8.742225 0.613552 C 10.538516 2.432126 7.852402 -0.025855 C 10.526341 2.610519 6.475772 -0.100713 C 11.153669 1.307616 8.395128 -0.098892 C 11.117885 1.674911 5.650767 -0.100541 C 11.745807 0.363457 7.572475 -0.101764 C 11.729326 0.543524 6.194333 -0.022935 C 12.412780 -0.443531 5.299977 0.617497 C 1.802102 -2.072278 10.897681 0.609084 C 2.482289 -1.075364 11.794724 -0.024053 C 3.499080 -0.268402 11.306573 -0.102209 C 2.135439 -1.001485 13.140457 -0.100454 C 4.180009 0.592431 12.150384 -0.099004 C 2.849331 -0.173145 13.997702 -0.099822 C 3.880673 0.620109 13.509383 -0.019811 C 4.739333 1.454956 14.420532 0.615889 O -0.028360 0.017258 2.040597 -1.042789 O 0.046771 15.376593 3.560633 -0.978365 O 7.437809 7.683259 0.728617 -1.014407 O 13.860014 1.855801 -0.021326 -0.590766 O 12.221983 -4.880049 15.257962 -0.542656 O 8.346209 5.754622 2.805317 -0.592693 O 9.971917 5.572722 4.331231 -0.547515 O 12.970767 9.830411 16.627540 -0.582270 O 12.398674 15.410259 1.592411 -0.571143 O 9.322020 3.964697 14.189470 -0.586858 O 9.868723 5.259483 12.456339 -0.569794 O 6.700457 9.659745 2.873997 -0.589240 O 5.031690 9.917733 1.408536 -0.557680 O 2.004332 14.608712 5.519116 -0.582097 O 2.693130 13.394501 7.264337 -0.565832 O 7.395640 5.398594 6.355539 -1.042789 O 7.470771 7.703259 4.835503 -0.978365 O 0.013809 -2.267406 7.667519 -1.014407 O 6.436014 3.560051 8.417462 -0.590766 O 4.797983 3.463606 9.930446 -0.542656 O 0.922209 -0.338770 5.590819 -0.592693 O 2.547917 -0.156870 4.064905 -0.547515 O 5.546767 6.417146 8.560868 -0.582270 O 4.974674 7.669593 6.803725 -0.571142 O 1.898020 12.282860 10.998938 -0.586858 O 2.444723 10.988075 12.732069 -0.569794 O 14.124457 13.420108 5.522139 -0.589240 O 12.455690 13.162119 6.987600 -0.557680 O 9.428332 8.471141 2.877020 -0.582097 O 10.117130 9.685352 1.131799 -0.565832 O 0.028360 10.814447 14.751675 -1.042789 O 14.801229 -4.544888 13.231639 -0.978365 O 7.410191 3.148446 16.063655 -1.014407 O 0.987986 15.808199 0.021326 -0.590766 O 2.626017 15.711754 1.534310 -0.542656 O 6.501791 5.077083 13.986955 -0.592693 O 4.876083 5.258983 12.461041 -0.547515 O 1.877233 1.001294 0.164732 -0.582270 O 2.449326 -4.578554 15.199861 -0.571143 O 5.525980 6.867008 2.602802 -0.586858 O 4.979277 5.572222 4.335933 -0.569794 O 8.147543 1.171960 13.918275 -0.589240 O 9.816310 0.913972 15.383736 -0.557680 O 12.843668 -3.777007 11.273156 -0.582097 O 12.154870 -2.562796 9.527935 -0.565832 O 7.452360 5.433111 10.436733 -1.042789 O 7.377229 3.128446 11.956769 -0.978365 O -0.013809 13.099111 9.124753 -1.014407 O 8.411986 7.271654 8.374810 -0.590766 O 10.050017 7.368099 6.861826 -0.542656 O 13.925791 11.170475 11.201453 -0.592693 O 12.300083 10.988575 12.727367 -0.547515 O 9.301233 4.414559 8.231404 -0.582270 O 9.873326 3.162112 9.988547 -0.571143 O 12.949980 -1.451155 5.793334 -0.586858 O 12.403277 -0.156370 4.060203 -0.569794 O 0.723543 -2.588403 11.270133 -0.589240 O 2.392310 -2.330414 9.804672 -0.557680 O 5.419668 2.360564 13.915252 -0.582097 O 4.730870 1.146353 15.660473 -0.565832 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Zn 1.458074 -1.090301 2.793898 0.997967 79.403646 0.16175167E+04 0.49715208E+05 15.400553 13.337489 -0.034982 1.892839 0.997700 43.385509 117.047968 0.483209 0.412411 -1.133280 -0.010012 0.003421 0.000869 0.010616 -0.001238 0.000544 -0.044825 0.030488 -0.129035 -0.069525 0.032364 0.037161 18.111065 15.249301 0.024813 0.155198 14.668994 1.009738 24.414900 0.000000 2 Zn 13.430016 16.486299 2.801623 1.012204 75.137700 0.15474541E+04 0.47063368E+05 14.860027 13.060668 0.047458 1.917889 0.997325 43.025099 115.667917 0.487188 0.413375 -1.132013 0.021801 0.005236 -0.001213 0.022454 0.001104 0.000123 -0.043434 -0.025607 -0.135946 -0.064242 0.009838 0.054404 17.139924 16.232794 0.154563 0.159825 12.514815 2.066741 22.672164 -0.000000 3 Zn 7.480571 7.693723 2.781136 1.079387 76.970056 0.13933624E+04 0.41597095E+05 16.502252 13.550367 -0.019333 1.889666 0.998674 43.105286 117.717215 0.415181 0.494162 -1.074356 0.002817 -0.002950 0.002945 0.005031 0.007233 0.026819 0.040761 -0.039129 0.132329 -0.049917 -0.024095 0.074012 20.175919 19.799665 -0.316012 0.608529 19.467176 -3.932249 21.260916 -0.000000 4 Zn 5.961917 8.860711 0.083122 1.015966 75.760234 0.15754797E+04 0.48107574E+05 14.951205 13.192309 0.041815 1.916169 0.997433 42.981919 115.597290 0.484223 0.414248 -1.131972 0.014270 -0.014558 0.005806 0.021197 0.004573 -0.013346 -0.041502 0.013727 -0.139398 -0.068112 0.023641 0.044471 17.168480 15.488371 0.101045 0.701114 13.553564 1.280545 22.463505 0.000000 5 Zn 8.882074 6.506153 5.602238 0.997967 79.403647 0.16175169E+04 0.49715214E+05 15.400553 13.337490 -0.034982 1.892838 0.997700 43.385509 117.047969 0.483209 0.412411 -1.133280 -0.010012 -0.003421 -0.000869 0.010616 0.001238 -0.000544 -0.044825 0.030488 -0.129035 -0.069525 0.032364 0.037161 18.111065 15.249301 -0.024813 -0.155200 14.668996 1.009740 24.414897 0.000000 6 Zn 6.006016 6.593554 5.594513 1.012204 75.137708 0.15474541E+04 0.47063370E+05 14.860027 13.060668 0.047458 1.917889 0.997325 43.025100 115.667917 0.487188 0.413375 -1.132013 0.021801 -0.005236 0.001213 0.022454 -0.001104 -0.000123 -0.043434 -0.025607 -0.135947 -0.064242 0.009838 0.054404 17.139926 16.232795 -0.154563 -0.159836 12.514815 2.066742 22.672166 -0.000000 7 Zn 0.056571 -2.277870 5.615000 1.079387 76.970060 0.13933624E+04 0.41597094E+05 16.502253 13.550367 -0.019333 1.889666 0.998674 43.105286 117.717217 0.415181 0.494162 -1.074356 0.002817 0.002950 -0.002946 0.005031 -0.007233 -0.026819 0.040761 -0.039129 0.132329 -0.049917 -0.024095 0.074012 20.175920 19.799667 0.316017 -0.608529 19.467179 -3.932247 21.260914 -0.000000 8 Zn 13.385917 14.219142 8.313014 1.015966 75.760236 0.15754799E+04 0.48107582E+05 14.951205 13.192310 0.041815 1.916169 0.997433 42.981919 115.597290 0.484223 0.414248 -1.131972 0.014270 0.014558 -0.005806 0.021197 -0.004573 0.013346 -0.041502 0.013727 -0.139398 -0.068112 0.023641 0.044471 17.168480 15.488371 -0.101046 -0.701123 13.553565 1.280542 22.463504 0.000000 9 Zn 13.389926 11.922006 13.998374 0.997967 79.403646 0.16175167E+04 0.49715209E+05 15.400553 13.337489 -0.034982 1.892838 0.997700 43.385509 117.047969 0.483209 0.412411 -1.133280 0.010012 -0.003421 -0.000869 0.010616 -0.001238 0.000544 -0.044825 0.030488 -0.129035 -0.069525 0.032364 0.037161 18.111065 15.249301 0.024812 0.155197 14.668994 1.009738 24.414900 0.000000 10 Zn 1.417984 -5.654594 13.990649 1.012204 75.137702 0.15474541E+04 0.47063369E+05 14.860026 13.060668 0.047458 1.917889 0.997325 43.025100 115.667918 0.487188 0.413375 -1.132013 -0.021801 -0.005236 0.001213 0.022454 0.001104 0.000123 -0.043434 -0.025607 -0.135947 -0.064242 0.009838 0.054404 17.139924 16.232794 0.154563 0.159825 12.514814 2.066741 22.672164 -0.000000 11 Zn 7.367429 3.137982 14.011136 1.079387 76.970053 0.13933623E+04 0.41597093E+05 16.502252 13.550367 -0.019333 1.889666 0.998674 43.105287 117.717221 0.415181 0.494162 -1.074356 -0.002817 0.002950 -0.002945 0.005031 0.007233 0.026819 0.040761 -0.039129 0.132329 -0.049917 -0.024095 0.074012 20.175919 19.799665 -0.316012 0.608528 19.467176 -3.932250 21.260916 -0.000000 12 Zn 8.886083 1.970994 16.709150 1.015967 75.760229 0.15754796E+04 0.48107570E+05 14.951204 13.192308 0.041815 1.916169 0.997433 42.981918 115.597284 0.484223 0.414248 -1.131972 -0.014270 0.014558 -0.005806 0.021197 0.004573 -0.013346 -0.041502 0.013727 -0.139398 -0.068112 0.023641 0.044471 17.168479 15.488370 0.101045 0.701114 13.553563 1.280545 22.463503 0.000000 13 Zn 5.965926 4.325552 11.190034 0.997967 79.403648 0.16175169E+04 0.49715215E+05 15.400553 13.337490 -0.034982 1.892838 0.997700 43.385509 117.047971 0.483209 0.412411 -1.133280 0.010012 0.003421 0.000869 0.010616 0.001238 -0.000544 -0.044825 0.030488 -0.129035 -0.069525 0.032364 0.037161 18.111065 15.249302 -0.024813 -0.155200 14.668997 1.009740 24.414897 0.000000 14 Zn 8.841984 4.238151 11.197759 1.012204 75.137709 0.15474542E+04 0.47063371E+05 14.860027 13.060668 0.047458 1.917889 0.997325 43.025100 115.667919 0.487188 0.413375 -1.132013 -0.021801 0.005236 -0.001213 0.022454 -0.001104 -0.000123 -0.043434 -0.025607 -0.135946 -0.064242 0.009838 0.054404 17.139926 16.232796 -0.154563 -0.159836 12.514816 2.066742 22.672166 -0.000000 15 Zn 14.791429 -4.554425 11.177272 1.079387 76.970062 0.13933624E+04 0.41597095E+05 16.502252 13.550367 -0.019333 1.889666 0.998674 43.105286 117.717215 0.415181 0.494162 -1.074356 -0.002817 -0.002950 0.002945 0.005031 -0.007233 -0.026819 0.040761 -0.039129 0.132329 -0.049917 -0.024095 0.074012 20.175920 19.799667 0.316017 -0.608530 19.467179 -3.932247 21.260913 -0.000000 16 Zn 1.462083 -3.387437 8.479258 1.015966 75.760235 0.15754799E+04 0.48107580E+05 14.951205 13.192309 0.041815 1.916169 0.997433 42.981919 115.597288 0.484223 0.414248 -1.131972 -0.014270 -0.014558 0.005806 0.021197 -0.004573 0.013346 -0.041502 0.013727 -0.139398 -0.068112 0.023641 0.044471 17.168480 15.488370 -0.101046 -0.701123 13.553565 1.280542 22.463504 0.000000 17 Zn 0.000000 0.000000 0.000000 1.090416 78.216284 0.13887120E+04 0.41382356E+05 16.610924 13.481762 -0.020884 1.893093 0.998678 42.731307 116.210028 0.418785 0.490809 -1.077259 0.000000 -0.000000 -0.000000 0.000000 0.003307 0.018977 0.044911 -0.048550 0.133253 -0.051224 -0.024279 0.075503 20.546002 19.889865 -0.640205 0.936463 19.884677 -4.446432 21.863463 0.000000 18 Zn 7.424000 5.415853 8.396136 1.090416 78.216269 0.13887120E+04 0.41382358E+05 16.610921 13.481762 -0.020884 1.893093 0.998678 42.731308 116.210029 0.418785 0.490809 -1.077259 0.000000 0.000000 0.000000 0.000000 -0.003307 -0.018976 0.044911 -0.048550 0.133253 -0.051224 -0.024279 0.075503 20.545996 19.889862 0.640202 -0.936463 19.884669 -4.446426 21.863459 0.000000 19 H -0.010394 0.663018 2.282070 0.544398 0.204906 0.10050233E+01 0.60682693E+01 0.662370 0.661101 -1.496939 2.485918 0.999888 1.485827 3.627881 0.622052 1.630762 -0.645886 0.000522 0.020681 0.006020 0.021546 0.001391 -0.000283 0.006762 -0.013316 -0.008141 -0.006589 -0.004770 0.011359 0.667328 0.643266 -0.002503 0.002190 0.711106 0.007693 0.647612 0.000000 20 H 0.089088 14.680235 3.282889 0.490891 0.272672 0.14627323E+01 0.96870773E+01 0.795764 0.792615 -1.406685 2.471591 0.999929 1.734548 4.415246 0.574231 1.610614 -0.648804 0.001918 -0.025358 -0.007690 0.026567 -0.002564 0.000124 0.007823 -0.012260 -0.006008 -0.007427 -0.004471 0.011899 0.802793 0.767534 0.000133 -0.003410 0.870641 0.015719 0.770205 -0.000000 21 H 7.418061 7.015608 0.470184 0.519078 0.234321 0.11961007E+01 0.75130256E+01 0.711988 0.710982 -1.457272 2.478293 0.999921 1.580822 3.885662 0.615287 1.584824 -0.653127 -0.001149 -0.023514 -0.007143 0.024602 0.001419 0.000030 0.007248 -0.013565 -0.007451 -0.006583 -0.005233 0.011816 0.716781 0.688789 -0.000641 -0.002973 0.768168 0.012936 0.693387 0.000000 22 H 13.185024 2.996598 2.090638 0.119646 1.117699 0.80255701E+01 0.77948059E+02 1.709974 1.604420 -0.847122 2.476993 0.999295 3.279483 8.794460 0.524306 1.202795 -0.728350 0.035187 -0.012564 0.014884 0.040218 -0.009436 0.012946 0.002177 0.015418 0.007997 -0.017126 -0.001740 0.018867 1.763399 2.178257 -0.429632 0.141843 1.581312 -0.043781 1.530628 0.000000 23 H 10.352026 -3.472852 16.011431 0.119502 1.259564 0.94596457E+01 0.95376446E+02 1.824690 1.722106 -1.047517 2.381200 0.997375 3.398323 9.173148 0.516730 1.175645 -0.735244 -0.016479 -0.008718 -0.036523 0.041006 -0.003860 0.011476 0.005460 0.017616 0.018663 -0.016064 -0.001427 0.017491 1.854639 1.591590 -0.072901 0.158803 1.557933 0.154049 2.414395 -0.000000 24 H 11.870976 4.266307 3.541490 0.122243 1.219544 0.90748141E+01 0.90455051E+02 1.782863 1.685069 -0.972356 2.420455 0.998297 3.310225 8.853539 0.523700 1.173353 -0.736386 0.017136 0.008121 0.037480 0.042004 -0.003973 0.011706 0.003977 0.016239 0.021262 -0.015105 -0.002504 0.017608 1.809641 1.569832 -0.064189 0.148160 1.534013 0.165990 2.325077 0.000000 25 H 9.033523 4.631601 0.668332 0.116293 1.132259 0.81978021E+01 0.80051623E+02 1.724046 1.621101 -0.833581 2.478851 0.999372 3.314484 8.914874 0.521771 1.202137 -0.728386 -0.036388 0.012579 -0.015556 0.041525 -0.009189 0.012330 0.001619 0.015322 0.010144 -0.016496 -0.001865 0.018360 1.773500 2.171357 -0.432796 0.146551 1.598579 -0.048240 1.550564 0.000000 26 H 12.161997 8.792829 14.496768 0.110508 1.109839 0.78217847E+01 0.76480475E+02 1.769132 1.630303 -1.192057 2.304001 0.996122 3.640261 10.224413 0.491586 1.274271 -0.708540 0.015623 0.031239 -0.017353 0.039001 0.007638 -0.004547 -0.002856 -0.002481 0.011946 -0.009942 -0.000175 0.010117 1.855527 1.639993 0.518994 -0.104357 2.223962 -0.319484 1.702626 -0.000000 27 H 11.104819 13.435939 0.940367 0.115468 1.281101 0.95802610E+01 0.97440736E+02 1.876093 1.754801 -1.184611 2.314028 0.995778 3.552711 9.808923 0.499613 1.205340 -0.726611 -0.003651 -0.005139 0.039165 0.039669 0.007626 -0.005607 -0.003670 -0.005471 0.029445 -0.013304 -0.000423 0.013727 1.920577 1.499256 0.131493 0.093469 1.670094 -0.163987 2.592380 0.000000 28 H 11.162726 7.218349 13.104689 0.112909 1.262901 0.93814512E+01 0.95117862E+02 1.866900 1.741695 -1.231512 2.288211 0.995362 3.613348 10.028685 0.498206 1.212566 -0.724015 0.001775 0.005585 -0.038547 0.038990 0.006685 -0.004547 -0.002870 -0.005775 0.025690 -0.011827 0.000254 0.011573 1.916874 1.480429 0.141760 0.082164 1.657299 -0.178078 2.612895 -0.000000 29 H 10.110003 5.011900 16.343918 0.111323 1.130856 0.79649251E+01 0.78266036E+02 1.792184 1.645493 -1.245955 2.279154 0.995415 3.680497 10.376887 0.488959 1.274799 -0.708177 -0.015899 -0.031451 0.017514 0.039353 0.008233 -0.004990 -0.001747 -0.002820 0.009069 -0.010453 0.000470 0.009983 1.883720 1.672616 0.524810 -0.102662 2.265029 -0.342065 1.713513 -0.000000 30 H 3.694182 11.942015 1.989884 0.116551 1.282102 0.96728113E+01 0.98616329E+02 1.878092 1.764469 -1.227547 2.295386 0.995400 3.550774 9.814432 0.497741 1.206998 -0.726380 -0.012825 -0.002061 -0.036140 0.038403 -0.007674 0.009496 0.001787 0.010556 0.021660 -0.014798 -0.000016 0.014814 1.916611 1.550641 -0.147953 0.126901 1.618472 -0.010065 2.580719 0.000000 31 H 6.013440 10.730399 5.076304 0.114937 1.148288 0.82376929E+01 0.80662074E+02 1.749148 1.630963 -0.857050 2.467975 0.999107 3.355952 9.084052 0.516569 1.210915 -0.725951 0.031342 -0.020295 0.016301 0.040742 -0.012784 0.012058 -0.000924 0.006082 0.016299 -0.018131 -0.000657 0.018788 1.814372 2.046007 -0.548615 0.170076 1.811206 -0.129761 1.585903 0.000000 32 H 2.571674 13.413310 3.405473 0.110706 1.134902 0.80913306E+01 0.79744874E+02 1.797750 1.661007 -1.064005 2.366256 0.996887 3.608248 10.156311 0.486037 1.278657 -0.708324 -0.026682 0.023923 -0.016941 0.039639 -0.010111 0.009474 -0.000011 0.013340 0.013704 -0.015552 -0.000633 0.016185 1.884700 2.013673 -0.616358 0.168668 1.954640 -0.203898 1.685788 -0.000000 33 H 4.792934 12.099709 6.525477 0.118097 1.256824 0.93754835E+01 0.94253432E+02 1.821046 1.714143 -0.972203 2.417617 0.998098 3.360692 9.038487 0.518407 1.175254 -0.735801 0.010242 -0.000148 0.040638 0.041909 -0.008904 0.010343 0.001789 0.006154 0.029463 -0.016658 0.000383 0.016275 1.850727 1.564097 -0.095776 0.116168 1.530150 0.001068 2.457935 -0.000000 34 H 7.413606 4.752835 6.114066 0.544398 0.204906 0.10050227E+01 0.60682644E+01 0.662370 0.661101 -1.496939 2.485918 0.999888 1.485827 3.627881 0.622052 1.630763 -0.645886 0.000522 -0.020681 -0.006020 0.021546 -0.001391 0.000283 0.006762 -0.013316 -0.008141 -0.006589 -0.004770 0.011359 0.667328 0.643266 0.002503 -0.002190 0.711106 0.007693 0.647612 0.000000 35 H 7.513088 8.399617 5.113247 0.490891 0.272672 0.14627323E+01 0.96870773E+01 0.795764 0.792615 -1.406685 2.471591 0.999929 1.734548 4.415246 0.574231 1.610614 -0.648804 0.001918 0.025358 0.007690 0.026567 0.002564 -0.000124 0.007823 -0.012260 -0.006008 -0.007427 -0.004471 0.011899 0.802793 0.767534 -0.000133 0.003410 0.870641 0.015719 0.770205 -0.000000 36 H -0.005939 -1.599755 7.925952 0.519078 0.234321 0.11961007E+01 0.75130255E+01 0.711988 0.710982 -1.457272 2.478293 0.999921 1.580822 3.885662 0.615287 1.584824 -0.653127 -0.001149 0.023514 0.007144 0.024602 -0.001419 -0.000030 0.007248 -0.013565 -0.007451 -0.006583 -0.005233 0.011816 0.716781 0.688789 0.000641 0.002973 0.768168 0.012936 0.693387 0.000000 37 H 5.761024 2.419254 6.305498 0.119646 1.117699 0.80255700E+01 0.77948058E+02 1.709973 1.604420 -0.847122 2.476993 0.999295 3.279483 8.794460 0.524306 1.202795 -0.728350 0.035187 0.012564 -0.014884 0.040218 0.009436 -0.012946 0.002177 0.015418 0.007997 -0.017126 -0.001740 0.018867 1.763399 2.178257 0.429631 -0.141843 1.581312 -0.043781 1.530628 0.000000 38 H 2.928026 2.056410 9.176977 0.119501 1.259565 0.94596516E+01 0.95376519E+02 1.824690 1.722106 -1.047517 2.381200 0.997375 3.398324 9.173151 0.516730 1.175645 -0.735244 -0.016479 0.008718 0.036523 0.041006 0.003860 -0.011476 0.005460 0.017616 0.018663 -0.016064 -0.001427 0.017491 1.854640 1.591591 0.072901 -0.158803 1.557934 0.154049 2.414396 -0.000000 39 H 4.446976 1.149545 4.854646 0.122243 1.219544 0.90748136E+01 0.90455042E+02 1.782863 1.685069 -0.972356 2.420455 0.998297 3.310225 8.853538 0.523700 1.173353 -0.736386 0.017136 -0.008121 -0.037480 0.042004 0.003973 -0.011706 0.003977 0.016239 0.021262 -0.015105 -0.002504 0.017608 1.809641 1.569832 0.064189 -0.148160 1.534013 0.165990 2.325077 0.000000 40 H 1.609523 0.784251 7.727804 0.116293 1.132259 0.81978005E+01 0.80051606E+02 1.724046 1.621101 -0.833581 2.478851 0.999372 3.314483 8.914872 0.521770 1.202137 -0.728386 -0.036389 -0.012579 0.015556 0.041525 0.009189 -0.012330 0.001619 0.015322 0.010144 -0.016496 -0.001865 0.018360 1.773501 2.171357 0.432796 -0.146551 1.598580 -0.048240 1.550564 0.000000 41 H 4.737997 7.454729 10.691640 0.110508 1.109838 0.78217787E+01 0.76480402E+02 1.769132 1.630302 -1.192057 2.304001 0.996122 3.640261 10.224412 0.491586 1.274271 -0.708540 0.015623 -0.031239 0.017353 0.039001 -0.007638 0.004547 -0.002856 -0.002481 0.011946 -0.009942 -0.000175 0.010117 1.855526 1.639992 -0.518994 0.104357 2.223961 -0.319484 1.702626 -0.000000 42 H 3.680819 9.643914 7.455769 0.115468 1.281101 0.95802596E+01 0.97440714E+02 1.876092 1.754800 -1.184611 2.314028 0.995778 3.552711 9.808921 0.499613 1.205339 -0.726611 -0.003651 0.005139 -0.039165 0.039669 -0.007626 0.005607 -0.003670 -0.005471 0.029445 -0.013304 -0.000423 0.013727 1.920576 1.499256 -0.131493 -0.093469 1.670094 -0.163987 2.592379 0.000000 43 H 3.738726 9.029209 12.083719 0.112909 1.262901 0.93814512E+01 0.95117864E+02 1.866900 1.741695 -1.231512 2.288211 0.995362 3.613348 10.028686 0.498206 1.212566 -0.724015 0.001775 -0.005585 0.038547 0.038990 -0.006685 0.004547 -0.002870 -0.005775 0.025690 -0.011827 0.000254 0.011573 1.916874 1.480429 -0.141760 -0.082164 1.657299 -0.178078 2.612895 -0.000000 44 H 2.686003 11.235657 8.844490 0.111323 1.130856 0.79649228E+01 0.78266013E+02 1.792184 1.645493 -1.245955 2.279154 0.995415 3.680497 10.376889 0.488959 1.274800 -0.708177 -0.015899 0.031451 -0.017514 0.039353 -0.008233 0.004990 -0.001747 -0.002820 0.009069 -0.010453 0.000470 0.009983 1.883720 1.672616 -0.524810 0.102662 2.265030 -0.342065 1.713514 -0.000000 45 H 11.118182 11.137838 6.406252 0.116551 1.282102 0.96728094E+01 0.98616297E+02 1.878091 1.764468 -1.227547 2.295386 0.995400 3.550774 9.814429 0.497741 1.206997 -0.726380 -0.012825 0.002061 0.036140 0.038403 0.007674 -0.009496 0.001787 0.010556 0.021660 -0.014798 -0.000016 0.014814 1.916610 1.550640 0.147953 -0.126902 1.618471 -0.010065 2.580717 0.000000 46 H 13.437440 12.349454 3.319832 0.114937 1.148288 0.82376969E+01 0.80662129E+02 1.749149 1.630964 -0.857050 2.467975 0.999107 3.355952 9.084055 0.516569 1.210916 -0.725951 0.031342 0.020295 -0.016301 0.040742 0.012784 -0.012058 -0.000924 0.006082 0.016299 -0.018131 -0.000657 0.018788 1.814373 2.046008 0.548616 -0.170076 1.811208 -0.129761 1.585904 0.000000 47 H 9.995674 9.666543 4.990663 0.110706 1.134901 0.80913282E+01 0.79744843E+02 1.797750 1.661006 -1.064005 2.366256 0.996887 3.608248 10.156310 0.486037 1.278657 -0.708324 -0.026682 -0.023923 0.016941 0.039639 0.010111 -0.009474 -0.000011 0.013340 0.013704 -0.015552 -0.000633 0.016185 1.884700 2.013673 0.616357 -0.168668 1.954638 -0.203898 1.685788 -0.000000 48 H 12.216934 10.980143 1.870659 0.118097 1.256824 0.93754818E+01 0.94253407E+02 1.821046 1.714143 -0.972203 2.417616 0.998098 3.360692 9.038486 0.518407 1.175254 -0.735801 0.010242 0.000148 -0.040638 0.041909 0.008904 -0.010343 0.001789 0.006154 0.029464 -0.016658 0.000383 0.016275 1.850727 1.564097 0.095776 -0.116167 1.530150 0.001069 2.457934 -0.000000 49 H 0.010394 10.168687 14.510202 0.544398 0.204906 0.10050234E+01 0.60682694E+01 0.662370 0.661101 -1.496939 2.485918 0.999888 1.485827 3.627881 0.622052 1.630762 -0.645886 -0.000522 -0.020681 -0.006020 0.021546 0.001391 -0.000283 0.006762 -0.013316 -0.008141 -0.006589 -0.004770 0.011359 0.667328 0.643266 -0.002503 0.002190 0.711106 0.007693 0.647612 -0.000000 50 H 14.758912 -3.848530 13.509383 0.490891 0.272672 0.14627323E+01 0.96870773E+01 0.795764 0.792615 -1.406685 2.471591 0.999929 1.734548 4.415246 0.574231 1.610614 -0.648804 -0.001918 0.025358 0.007690 0.026567 -0.002564 0.000124 0.007823 -0.012260 -0.006008 -0.007427 -0.004471 0.011899 0.802793 0.767534 0.000133 -0.003410 0.870641 0.015719 0.770205 -0.000000 51 H 7.429939 3.816097 16.322088 0.519078 0.234321 0.11961007E+01 0.75130256E+01 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2.977024 6.565398 13.250782 0.122243 1.219545 0.90748202E+01 0.90455128E+02 1.782864 1.685069 -0.972356 2.420455 0.998297 3.310226 8.853543 0.523699 1.173353 -0.736386 -0.017136 -0.008121 -0.037480 0.042004 -0.003973 0.011706 0.003977 0.016239 0.021262 -0.015105 -0.002504 0.017608 1.809642 1.569833 -0.064189 0.148160 1.534014 0.165990 2.325078 0.000000 55 H 5.814477 6.200104 16.123940 0.116293 1.132259 0.81978021E+01 0.80051623E+02 1.724046 1.621101 -0.833581 2.478851 0.999372 3.314484 8.914874 0.521771 1.202137 -0.728386 0.036388 -0.012579 0.015556 0.041525 -0.009189 0.012330 0.001619 0.015322 0.010144 -0.016496 -0.001865 0.018360 1.773500 2.171357 -0.432796 0.146551 1.598579 -0.048240 1.550564 0.000000 56 H 2.686003 2.038876 2.295504 0.110508 1.109839 0.78217853E+01 0.76480481E+02 1.769132 1.630303 -1.192057 2.304001 0.996122 3.640261 10.224412 0.491586 1.274271 -0.708540 -0.015623 -0.031239 0.017353 0.039001 0.007638 -0.004547 -0.002856 -0.002481 0.011946 -0.009942 -0.000175 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-0.000000 220 O 7.452360 5.433111 10.436733 -1.042789 42.271494 0.81911431E+03 0.22031596E+05 9.992701 9.071789 -0.424161 1.856111 0.995147 33.277422 94.679775 0.604411 0.376767 -1.117416 0.006718 -0.053135 -0.030966 0.061865 0.000685 0.007390 0.011174 -0.050274 -0.083841 -0.032218 -0.008773 0.040991 11.226472 9.947703 0.015609 -0.016556 10.440986 -3.200184 13.290726 0.000000 221 O 7.377229 3.128446 11.956769 -0.978365 42.172840 0.81923643E+03 0.21986599E+05 9.818791 8.941542 -0.323165 1.890406 0.994708 32.929529 92.907774 0.623606 0.365971 -1.128080 0.004038 0.029551 0.030850 0.042910 0.004384 -0.006559 0.015299 -0.070361 -0.093859 -0.037050 -0.016668 0.053718 10.994523 9.680205 -0.008599 -0.181523 10.484277 -3.000218 12.819088 -0.000000 222 O -0.013809 13.099111 9.124753 -1.014407 41.818380 0.81971619E+03 0.22027861E+05 9.851961 9.025298 -0.345097 1.881630 0.994771 33.145807 93.928363 0.611655 0.372641 -1.121715 0.003975 0.043981 0.031114 0.054021 -0.003652 0.002391 0.012232 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74.153885 0.704003 0.359692 -1.137880 -0.017777 -0.028191 0.000862 0.033339 -0.012708 -0.013180 -0.051593 0.032474 -0.161300 -0.084829 0.036776 0.048054 10.415730 13.832060 5.336280 -0.984885 10.238727 -0.489698 7.176402 0.000000 226 O 12.300083 10.988575 12.727367 -0.547515 31.844462 0.45790147E+03 0.10552235E+05 7.873075 6.509934 0.696686 2.291825 0.998202 26.550246 67.856528 0.765811 0.347066 -1.151107 -0.014022 0.001691 -0.032305 0.035258 -0.034457 -0.014959 0.006839 -0.043506 0.127466 -0.062923 0.013698 0.049224 9.028639 6.226405 1.359524 0.618637 6.962333 2.492884 13.897180 -0.000000 227 O 9.301233 4.414559 8.231404 -0.582270 41.126667 0.57144684E+03 0.13949636E+05 9.508920 7.427372 0.314075 2.148117 0.996390 27.987859 74.156283 0.693096 0.362014 -1.136511 0.037181 -0.019900 -0.001349 0.042193 0.032564 0.043547 -0.024299 0.012566 -0.192367 -0.090404 0.021947 0.068457 11.401996 10.886940 -6.395698 0.992925 15.182783 -2.366910 8.136266 -0.000000 228 O 9.873326 3.162112 9.988547 -0.571143 31.992154 0.45175224E+03 0.10364500E+05 7.836720 6.413289 0.769400 2.301835 0.999143 26.849021 68.233614 0.781926 0.341423 -1.157050 0.024865 -0.002897 -0.036223 0.044032 0.033013 -0.006051 -0.003254 0.040496 0.142926 -0.062549 0.013523 0.049025 9.000314 6.114648 -1.524621 -2.302534 6.412443 1.036130 14.473850 -0.000000 229 O 12.949980 -1.451155 5.793334 -0.586858 40.383838 0.56394016E+03 0.13730085E+05 9.399385 7.379161 0.308960 2.143767 0.996630 28.100870 74.519196 0.694790 0.362086 -1.135699 -0.041301 0.015666 0.000150 0.044172 0.030696 0.045056 -0.020252 0.011737 -0.195415 -0.089795 0.021408 0.068387 11.201188 10.785394 -6.155111 0.993481 14.705985 -2.357020 8.112184 -0.000001 230 O 12.403277 -0.156370 4.060203 -0.569794 32.405876 0.45457170E+03 0.10446725E+05 7.917716 6.441989 0.695191 2.279679 0.998809 26.818638 68.241514 0.778501 0.342349 -1.156123 -0.020953 0.000903 0.035796 0.041487 0.034851 -0.007698 -0.004743 0.042980 0.126823 -0.062082 0.016625 0.045457 9.128624 6.183528 -1.511664 -2.324215 6.357144 0.927575 14.845202 0.000000 231 O 0.723543 -2.588403 11.270133 -0.589240 38.028685 0.54579431E+03 0.13172509E+05 9.007886 7.227416 0.405777 2.176644 0.996607 27.969851 73.709359 0.707128 0.358896 -1.138869 0.018267 0.022438 0.000545 0.028938 -0.006933 0.003164 -0.061846 0.057426 -0.117794 -0.087857 0.035293 0.052564 10.676167 13.498131 6.153045 -1.000200 11.428869 -0.503964 7.101503 -0.000000 232 O 2.392310 -2.330414 9.804672 -0.557680 30.299482 0.44777568E+03 0.10266438E+05 7.581263 6.419675 0.621284 2.257124 0.998490 26.811578 68.460555 0.774016 0.345141 -1.152139 0.013623 -0.000589 0.042789 0.044909 -0.044509 -0.012679 0.005137 -0.019524 0.116293 -0.065381 0.019110 0.046272 8.495431 5.904501 1.025390 -0.119191 7.052044 3.102168 12.529746 -0.000000 233 O 5.419668 2.360564 13.915252 -0.582097 42.669087 0.59397645E+03 0.14651384E+05 9.770909 7.598731 0.212506 2.114252 0.996230 28.181330 75.241835 0.681165 0.364539 -1.133692 -0.034826 -0.012993 0.000355 0.037173 -0.034510 -0.050768 -0.010121 -0.019863 -0.190268 -0.091510 0.019193 0.072318 11.722464 12.509858 6.767358 -1.303197 14.303675 -2.395073 8.353860 0.000000 234 O 4.730870 1.146353 15.660473 -0.565832 33.362592 0.46423521E+03 0.10715036E+05 8.075604 6.516547 0.861102 2.339324 0.998679 26.706269 67.894941 0.773610 0.343027 -1.156632 -0.025342 0.002354 -0.029405 0.038890 -0.038150 0.003787 -0.008498 0.006940 0.148699 -0.063215 0.011618 0.051597 9.325458 6.558082 1.361245 2.436355 6.446069 -0.385908 14.972223 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000026 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= 295976 The rms potential error without charges in kcal/mol is= 2.50351 The rms potential error with partial charges in kcal/mol is= 0.47201 The RRMSE value at monopole order= 0.18854 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.46972 The RRMSE value at monopole order with cloud penetration is= 0.18762 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.34303 The RRMSE value at dipole order= 0.13702 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.32947 The RRMSE value at dipole order with cloud penetration= 0.13160 ****************************************************** 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.