288 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.302000 0.000000 0.000000 }, { 0.000000 11.876000 0.000000 }, { 0.000000 0.000000 32.266000 }] Zn 6.333154 9.885939 1.410347 0.869293 Zn 9.028261 0.533589 20.891590 0.861051 Zn 9.119845 1.990061 17.543347 0.869293 Zn 6.424739 11.342411 4.758590 0.861051 Zn 3.968845 3.947939 14.722653 0.869293 Zn 1.273739 6.471589 27.507410 0.861051 Zn 1.182154 7.928061 30.855653 0.869293 Zn 3.877261 5.404411 11.374410 0.861051 H 2.428181 10.909294 1.387438 0.122229 H 0.131866 10.916419 1.251921 0.124223 H 9.047216 9.556617 5.514259 0.107485 H 10.107292 8.840494 7.401820 0.100827 H 2.117061 8.627914 7.437313 0.099524 H 3.351241 9.269218 5.636870 0.107829 H 5.365282 2.778984 2.048891 0.124865 H 5.132456 4.879848 1.100271 0.122430 H 6.836407 7.781155 4.349457 0.120643 H 7.647175 7.499694 6.462880 0.101980 H 7.863517 5.382203 7.392141 0.105497 H 7.260850 3.539048 6.185392 0.107836 H 5.606348 0.766002 25.580485 0.122481 H 4.723467 -0.014251 27.577750 0.121473 H 8.408492 11.364144 29.039400 0.122689 H 9.299615 0.261272 27.058268 0.122605 H 7.316480 11.700235 23.489648 0.110474 H 10.156742 2.504648 23.112136 0.124204 H 9.488142 2.511774 25.461101 0.144404 H 7.574030 10.880791 30.933414 0.115235 H 3.830284 9.990091 31.723931 0.125137 H 3.905488 10.801222 29.426592 0.131735 H 2.722819 0.966706 17.520438 0.122230 H 5.019134 0.959581 17.384921 0.124223 H 6.405784 2.319383 21.647259 0.107485 H 5.345708 3.035506 23.534820 0.100827 H 3.033939 3.248086 23.570313 0.099524 H 1.799759 2.606782 21.769870 0.107829 H 10.087718 9.097016 18.181891 0.124865 H 0.018544 6.996152 17.233271 0.122430 H 8.616593 4.094845 20.482457 0.120643 H 7.805825 4.376306 22.595880 0.101980 H 7.589483 6.493797 23.525141 0.105497 H 8.192150 8.336952 22.318392 0.107836 H 9.846652 11.109998 9.447485 0.122481 H 0.427533 0.014251 11.444750 0.121473 H 7.044508 0.511856 12.906400 0.122689 H 6.153385 11.614728 10.925268 0.122605 H 8.136520 0.175765 7.356648 0.110474 H 5.296258 9.371352 6.979136 0.124204 H 5.964858 9.364226 9.328101 0.144404 H 7.878970 0.995209 14.800414 0.115235 H 1.320716 1.885909 15.590931 0.125137 H 1.245512 1.074778 13.293592 0.131735 H 7.873819 4.971294 14.745562 0.122229 H 10.170134 4.978419 14.881079 0.124223 H 1.254784 3.618617 10.618741 0.107485 H 0.194708 2.902494 8.731180 0.100828 H 8.184939 2.689914 8.695687 0.099524 H 6.950759 3.331218 10.496130 0.107829 H 4.936718 8.716984 14.084109 0.124865 H 5.169544 10.817848 15.032729 0.122430 H 3.465593 1.843155 11.783543 0.120643 H 2.654825 1.561694 9.670120 0.101980 H 2.438483 11.320203 8.740859 0.105497 H 3.041150 9.477048 9.947608 0.107836 H 4.695652 6.704002 22.818515 0.122481 H 5.578533 5.923749 20.821250 0.121473 H 1.893508 5.426144 19.359600 0.122689 H 1.002385 6.199272 21.340732 0.122605 H 2.985520 5.762235 24.909352 0.110474 H 0.145258 8.442648 25.286864 0.124204 H 0.813858 8.449774 22.937899 0.144404 H 2.727970 4.942791 17.465586 0.115235 H 6.471716 4.052091 16.675069 0.125137 H 6.396512 4.863222 18.972408 0.131735 H 7.579181 6.904706 30.878562 0.122229 H 5.282866 6.897581 31.014079 0.124223 H 3.896216 8.257383 26.751741 0.107485 H 4.956292 8.973506 24.864180 0.100828 H 7.268061 9.186086 24.828687 0.099523 H 8.502241 8.544782 26.629130 0.107829 H 0.214282 3.159016 30.217109 0.124865 H -0.018544 1.058152 31.165729 0.122430 H 1.685407 10.032845 27.916543 0.120643 H 2.496175 10.314306 25.803120 0.101980 H 2.712517 0.555797 24.873859 0.105497 H 2.109850 2.398952 26.080608 0.107836 H 0.455348 5.171998 6.685515 0.122481 H 9.874467 5.952251 4.688250 0.121473 H 3.257492 6.449856 3.226600 0.122689 H 4.148615 5.676728 5.207732 0.122605 H 2.165480 6.113765 8.776352 0.110474 H 5.005742 3.433352 9.153864 0.124204 H 4.337142 3.426226 6.804899 0.144404 H 2.423030 6.933209 1.332586 0.115235 H 8.981284 7.823909 0.542069 0.125137 H 9.056488 7.012778 2.839408 0.131735 C 2.590953 10.311931 3.286937 -0.070744 C 1.930595 10.668211 2.134396 -0.096128 C 0.540855 10.678899 2.053086 -0.083909 C 10.059903 10.342808 3.138191 -0.081982 C 0.390446 9.924773 4.369462 0.059444 C 9.976457 9.518614 5.523617 -0.156112 C 0.304939 9.072076 6.650668 -0.102052 C 1.692619 8.962817 6.680353 -0.097927 C 2.426121 9.348787 5.601378 -0.136359 C 1.825514 9.868956 4.423346 0.052685 C 4.094015 10.465131 3.310169 0.621012 C 8.579506 10.399813 2.928462 0.610983 C 6.150294 3.372784 3.785770 -0.051962 C 5.636224 3.528360 2.526105 -0.114251 C 5.510540 4.796716 1.946285 -0.109783 C 5.940133 5.923749 2.612578 -0.077752 C 6.501592 5.799051 3.925159 0.046358 C 6.906461 6.924896 4.704060 -0.150290 C 7.394776 6.753881 5.966629 -0.095858 C 7.523551 5.479586 6.532252 -0.095477 C 7.148558 4.384619 5.815624 -0.153837 C 6.595340 4.504567 4.524984 0.042022 C 6.146173 1.999918 4.403018 0.587465 C 5.728942 7.247923 1.928539 0.581967 C 7.539004 0.589050 26.131911 0.154117 C 6.169868 0.509480 26.275172 -0.166449 C 5.645496 0.040378 27.469659 -0.145655 C 6.472747 11.532784 28.497654 0.179123 C 7.846003 11.619478 28.343422 -0.149712 C 8.377586 0.206642 27.162164 -0.144165 C 7.936661 0.490479 23.680663 0.087636 C 9.497414 1.965478 23.488035 -0.024793 C 9.136844 1.979729 24.785451 -0.095003 C 6.655092 10.760844 30.848555 0.115820 C 4.591601 10.275115 31.274466 -0.017562 C 4.628689 10.718090 30.004799 -0.108156 C 2.560047 1.564069 19.419937 -0.070744 C 3.220405 1.207789 18.267396 -0.096128 C 4.610145 1.197101 18.186086 -0.083909 C 5.393097 1.533192 19.271191 -0.081982 C 4.760554 1.951227 20.502462 0.059444 C 5.476543 2.357386 21.656617 -0.156112 C 4.846061 2.803924 22.783668 -0.102052 C 3.458381 2.913183 22.813353 -0.097926 C 2.724879 2.527213 21.734378 -0.136359 C 3.325486 2.007044 20.556346 0.052685 C 1.056985 1.410869 19.443169 0.621012 C 6.873494 1.476187 19.061462 0.610983 C 9.302706 8.503216 19.918770 -0.051962 C 9.816776 8.347640 18.659105 -0.114251 C 9.942460 7.079284 18.079285 -0.109783 C 9.512867 5.952251 18.745578 -0.077752 C 8.951408 6.076949 20.058159 0.046358 C 8.546539 4.951104 20.837060 -0.150290 C 8.058224 5.122119 22.099629 -0.095858 C 7.929449 6.396414 22.665252 -0.095477 C 8.304442 7.491381 21.948624 -0.153837 C 8.857660 7.371433 20.657984 0.042022 C 9.306827 9.876082 20.536018 0.587465 C 9.724058 4.628077 18.061539 0.581967 C 7.913996 11.286950 9.998911 0.154117 C 9.283132 11.366520 10.142172 -0.166449 C 9.807504 11.835622 11.336659 -0.145655 C 8.980253 0.343216 12.364654 0.179123 C 7.606997 0.256522 12.210422 -0.149712 C 7.075414 11.669358 11.029164 -0.144165 C 7.516339 11.385521 7.547663 0.087636 C 5.955586 9.910522 7.355035 -0.024793 C 6.316156 9.896271 8.652451 -0.095003 C 8.797908 1.115156 14.715555 0.115820 C 0.559399 1.600885 15.141466 -0.017562 C 0.522311 1.157910 13.871799 -0.108156 C 7.711047 4.373931 12.846063 -0.070744 C 8.371405 4.730211 13.998604 -0.096128 C 9.761145 4.740899 14.079914 -0.083909 C 0.242097 4.404808 12.994809 -0.081982 C 9.911554 3.986773 11.763538 0.059444 C 0.325543 3.580614 10.609383 -0.156112 C 9.997061 3.134076 9.482332 -0.102052 C 8.609381 3.024817 9.452647 -0.097926 C 7.875879 3.410787 10.531622 -0.136359 C 8.476486 3.930956 11.709654 0.052685 C 6.207985 4.527131 12.822831 0.621012 C 1.722494 4.461813 13.204538 0.610983 C 4.151706 9.310784 12.347230 -0.051962 C 4.665776 9.466360 13.606895 -0.114251 C 4.791460 10.734716 14.186715 -0.109783 C 4.361867 -0.014251 13.520422 -0.077752 C 3.800408 11.737051 12.207841 0.046358 C 3.395539 0.986896 11.428940 -0.150290 C 2.907224 0.815881 10.166371 -0.095858 C 2.778449 11.417586 9.600748 -0.095478 C 3.153442 10.322619 10.317376 -0.153837 C 3.706660 10.442567 11.608016 0.042022 C 4.155827 7.937918 11.729982 0.587465 C 4.573058 1.309923 14.204461 0.581967 C 2.762996 6.527050 22.267089 0.154117 C 4.132132 6.447480 22.123828 -0.166449 C 4.656504 5.978378 20.929341 -0.145655 C 3.829253 5.594784 19.901346 0.179123 C 2.455997 5.681478 20.055578 -0.149712 C 1.924414 6.144642 21.236836 -0.144165 C 2.365339 6.428479 24.718337 0.087636 C 0.804586 7.903478 24.910965 -0.024793 C 1.165156 7.917729 23.613549 -0.095003 C 3.646908 4.822844 17.550445 0.115820 C 5.710399 4.337115 17.124534 -0.017562 C 5.673311 4.780090 18.394201 -0.108156 C 7.741953 7.502069 28.979063 -0.070744 C 7.081595 7.145789 30.131604 -0.096128 C 5.691855 7.135101 30.212914 -0.083909 C 4.908903 7.471192 29.127809 -0.081982 C 5.541446 7.889227 27.896538 0.059444 C 4.825457 8.295386 26.742383 -0.156112 C 5.455939 8.741924 25.615332 -0.102052 C 6.843619 8.851183 25.585647 -0.097926 C 7.577121 8.465213 26.664622 -0.136359 C 6.976514 7.945044 27.842654 0.052685 C 9.245015 7.348869 28.955831 0.621012 C 3.428506 7.414187 29.337538 0.610983 C 0.999294 2.565216 28.480230 -0.051962 C 0.485224 2.409640 29.739895 -0.114251 C 0.359540 1.141284 30.319715 -0.109783 C 0.789133 0.014251 29.653422 -0.077752 C 1.350592 0.138949 28.340841 0.046358 C 1.755461 10.889104 27.561940 -0.150290 C 2.243776 11.060119 26.299371 -0.095858 C 2.372551 0.458414 25.733748 -0.095478 C 1.997558 1.553381 26.450376 -0.153837 C 1.444340 1.433433 27.741016 0.042022 C 0.995173 3.938082 27.862982 0.587465 C 0.577942 10.566077 30.337461 0.581967 C 2.388004 5.348950 6.134089 0.154117 C 1.018868 5.428520 5.990828 -0.166449 C 0.494496 5.897622 4.796341 -0.145655 C 1.321747 6.281216 3.768346 0.179123 C 2.695003 6.194522 3.922578 -0.149712 C 3.226586 5.731358 5.103836 -0.144165 C 2.785661 5.447521 8.585337 0.087636 C 4.346414 3.972522 8.777965 -0.024793 C 3.985844 3.958271 7.480549 -0.095003 C 1.504092 7.053156 1.417445 0.115820 C 9.742601 7.538885 0.991534 -0.017562 C 9.779689 7.095910 2.261201 -0.108156 N 8.133429 1.034518 24.898059 0.028029 N 8.753609 1.039506 22.796897 -0.261976 N 5.944254 11.024491 29.726020 0.026025 N 5.871110 10.313118 31.802015 -0.267248 N 7.319571 10.841482 8.765059 0.028029 N 6.699391 10.836494 6.663897 -0.261976 N 9.508746 0.851509 13.593020 0.026025 N 9.581890 1.562882 15.669015 -0.267248 N 2.168571 6.972518 23.500941 0.028029 N 1.548391 6.977506 25.602103 -0.261976 N 4.357746 5.086491 18.672980 0.026025 N 4.430890 4.375118 16.596985 -0.267248 N 2.982429 4.903482 7.367941 0.028029 N 3.602609 4.898494 9.469103 -0.261976 N 0.793254 6.789509 2.539980 0.026025 N 0.720110 7.500882 0.463985 -0.267248 O 4.677108 10.531756 4.418183 -0.537290 O 4.666600 10.604912 2.197960 -0.565389 O 7.795420 10.187708 3.905799 -0.582252 O 8.144040 10.629020 1.763014 -0.522518 O 6.781807 1.096867 3.773186 -0.557552 O 5.504359 1.780687 5.427464 -0.572848 O 4.663715 7.477723 1.360980 -0.551385 O 6.711341 8.071642 1.992103 -0.564459 O 0.473892 1.344244 20.551183 -0.537290 O 0.484400 1.271088 18.330960 -0.565389 O 7.657580 1.688292 20.038799 -0.582252 O 7.308960 1.246980 17.896014 -0.522518 O 8.671193 10.779133 19.906186 -0.557552 O 9.948641 10.095313 21.560464 -0.572848 O 0.487285 4.398277 17.493980 -0.551385 O 8.741659 3.804358 18.125103 -0.564459 O 5.624892 4.593756 11.714817 -0.537290 O 5.635400 4.666912 13.935040 -0.565389 O 2.506580 4.249708 12.227201 -0.582252 O 2.157960 4.691020 14.369986 -0.522518 O 3.520193 7.034867 12.359814 -0.557552 O 4.797641 7.718687 10.705536 -0.572848 O 5.638285 1.539723 14.772020 -0.551385 O 3.590659 2.133642 14.140897 -0.564459 O 9.828108 7.282244 27.847817 -0.537290 O 9.817600 7.209088 30.068040 -0.565389 O 2.644420 7.626292 28.360201 -0.582252 O 2.993040 7.184980 30.502986 -0.522518 O 1.630807 4.841133 28.492814 -0.557552 O 0.353359 4.157313 26.838536 -0.572848 O 9.814715 10.336277 30.905020 -0.551385 O 1.560341 9.742358 30.273897 -0.564459 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Zn 6.333154 9.885939 1.410347 0.869293 92.370182 0.18642991E+04 0.59373259E+05 16.877016 14.259892 0.271497 1.945081 0.998723 46.596300 127.981491 0.470200 0.409023 -1.135572 0.004354 0.008161 0.050686 0.051523 -0.008778 -0.024122 -0.006750 0.046065 -0.228721 -0.081043 0.014666 0.066377 19.741885 19.732470 -0.948587 2.156593 15.569165 -1.434243 23.924020 -0.000004 2 Zn 9.028261 0.533589 20.891590 0.861051 93.526468 0.18911157E+04 0.60425503E+05 16.964371 14.316693 0.305890 1.951546 0.998809 46.847965 128.764358 0.471634 0.406442 -1.137695 0.015623 0.014619 -0.050328 0.054687 0.009517 0.022255 0.011502 0.019116 -0.241109 -0.084906 0.026732 0.058174 19.788208 17.860393 -2.290161 -0.665356 22.787181 -0.774904 18.717049 -0.000000 3 Zn 9.119845 1.990061 17.543347 0.869293 92.370179 0.18642990E+04 0.59373256E+05 16.877016 14.259892 0.271497 1.945081 0.998723 46.596299 127.981488 0.470200 0.409023 -1.135572 -0.004354 -0.008161 0.050686 0.051523 -0.008778 0.024122 0.006750 0.046065 -0.228721 -0.081043 0.014666 0.066377 19.741885 19.732475 -0.948581 -2.156605 15.569166 1.434243 23.924014 -0.000004 4 Zn 6.424739 11.342411 4.758590 0.861051 93.526462 0.18911156E+04 0.60425498E+05 16.964371 14.316693 0.305890 1.951546 0.998809 46.847963 128.764353 0.471634 0.406442 -1.137695 -0.015623 -0.014619 -0.050328 0.054687 0.009517 -0.022255 -0.011502 0.019116 -0.241109 -0.084906 0.026732 0.058174 19.788207 17.860393 -2.290161 0.665356 22.787180 0.774904 18.717049 -0.000000 5 Zn 3.968845 3.947939 14.722653 0.869293 92.370183 0.18642991E+04 0.59373259E+05 16.877016 14.259892 0.271497 1.945081 0.998723 46.596300 127.981492 0.470200 0.409023 -1.135572 -0.004354 0.008161 -0.050686 0.051523 0.008778 -0.024122 0.006750 0.046065 -0.228721 -0.081043 0.014666 0.066377 19.741885 19.732475 0.948581 2.156605 15.569166 1.434243 23.924015 -0.000004 6 Zn 1.273739 6.471589 27.507410 0.861051 93.526465 0.18911157E+04 0.60425501E+05 16.964371 14.316693 0.305890 1.951546 0.998809 46.847964 128.764356 0.471634 0.406442 -1.137695 -0.015623 0.014619 0.050328 0.054687 -0.009517 0.022255 -0.011502 0.019116 -0.241109 -0.084906 0.026732 0.058174 19.788208 17.860393 2.290161 -0.665356 22.787180 0.774904 18.717049 -0.000000 7 Zn 1.182154 7.928061 30.855653 0.869293 92.370180 0.18642991E+04 0.59373256E+05 16.877015 14.259892 0.271497 1.945081 0.998723 46.596300 127.981488 0.470200 0.409023 -1.135572 0.004354 -0.008161 -0.050686 0.051523 0.008778 0.024122 -0.006750 0.046065 -0.228721 -0.081043 0.014666 0.066377 19.741884 19.732469 0.948587 -2.156593 15.569165 -1.434243 23.924018 -0.000004 8 Zn 3.877261 5.404411 11.374410 0.861051 93.526465 0.18911157E+04 0.60425500E+05 16.964371 14.316693 0.305890 1.951546 0.998809 46.847964 128.764355 0.471634 0.406442 -1.137695 0.015623 -0.014619 0.050328 0.054687 -0.009517 -0.022255 0.011502 0.019116 -0.241109 -0.084906 0.026732 0.058174 19.788207 17.860393 2.290161 0.665356 22.787180 -0.774904 18.717049 -0.000000 9 H 2.428181 10.909294 1.387438 0.122229 1.058323 0.75701656E+01 0.73380699E+02 1.730215 1.619848 -0.882443 2.468546 0.999016 3.396461 9.482783 0.486133 1.299793 -0.705390 0.018279 0.009693 -0.033551 0.039418 0.001974 -0.001448 -0.006785 0.005065 0.031490 -0.010296 -0.002698 0.012995 1.789436 1.876776 0.114990 -0.418446 1.390611 -0.190019 2.100923 -0.000002 10 H 0.131866 10.916419 1.251921 0.124223 1.030844 0.73652019E+01 0.71295802E+02 1.721807 1.613446 -1.124520 2.352497 0.996792 3.563023 10.120764 0.477388 1.325426 -0.698114 -0.014858 0.010130 -0.034957 0.039311 -0.001564 -0.001441 -0.008552 0.003982 0.019390 -0.010209 -0.000794 0.011003 1.777823 1.707700 -0.080843 0.311521 1.403403 -0.226941 2.222366 -0.000001 11 H 9.047216 9.556617 5.514259 0.107485 0.996286 0.71441646E+01 0.69395104E+02 1.739537 1.629808 -1.323048 2.236651 0.993849 3.957413 11.674948 0.452247 1.394288 -0.681743 -0.037204 -0.003317 -0.000064 0.037352 0.006437 -0.007039 -0.005652 0.019555 0.004800 -0.013452 -0.002479 0.015931 1.799904 2.444594 -0.096521 0.027996 1.424804 -0.011942 1.530314 0.000001 12 H 10.107292 8.840494 7.401820 0.100827 1.112849 0.81004174E+01 0.78709104E+02 1.691076 1.602510 -0.710517 2.529378 0.999872 3.300779 8.799069 0.530228 1.188846 -0.731857 -0.020267 -0.010104 0.030346 0.037864 -0.000096 -0.002396 -0.010897 0.027229 0.026088 -0.021876 0.008172 0.013704 1.716011 1.728295 0.074223 -0.395556 1.425803 -0.092267 1.993937 0.000003 13 H 2.117061 8.627914 7.437313 0.099524 0.993133 0.69659806E+01 0.65791441E+02 1.615778 1.520879 -0.694345 2.537195 0.999885 3.367458 9.124083 0.520812 1.245198 -0.716716 0.016934 -0.010219 0.029681 0.035667 -0.001567 0.000324 -0.008801 0.029566 0.022303 -0.021266 0.009719 0.011547 1.648161 1.529228 -0.118289 0.346356 1.456046 -0.199827 1.959208 0.000002 14 H 3.351241 9.269218 5.636870 0.107829 1.002244 0.71867641E+01 0.69281058E+02 1.695435 1.596834 -1.153080 2.321137 0.996164 3.689961 10.527898 0.477538 1.330508 -0.696059 0.036647 -0.004007 0.003398 0.037022 -0.008891 0.004983 -0.005338 0.020564 0.012546 -0.016248 0.000829 0.015419 1.744398 2.391064 0.041183 0.017659 1.374649 -0.037563 1.467481 0.000001 15 H 5.365282 2.778984 2.048891 0.124865 1.003514 0.69624985E+01 0.64834693E+02 1.550475 1.463382 -0.778615 2.519293 0.999738 3.060172 7.864408 0.570273 1.153404 -0.740887 -0.009902 -0.032162 -0.022687 0.040585 0.004677 0.008771 0.002246 -0.022204 0.018080 -0.017906 0.005227 0.012679 1.584759 1.267959 0.172384 0.131783 1.987517 0.326997 1.498803 -0.000002 16 H 5.132456 4.879848 1.100271 0.122430 1.031679 0.73006207E+01 0.68990736E+02 1.597697 1.513002 -0.834697 2.489916 0.999498 3.134357 8.190555 0.551220 1.175846 -0.735224 -0.017302 0.000379 -0.037315 0.041133 0.005901 0.010364 0.001431 -0.013041 0.029058 -0.016938 0.001990 0.014949 1.622478 1.384418 -0.044226 0.287681 1.439054 -0.108049 2.043961 -0.000003 17 H 6.836407 7.781155 4.349457 0.120643 0.943077 0.67428620E+01 0.64597605E+02 1.689375 1.594715 -1.289964 2.267383 0.994916 3.778691 11.093521 0.452044 1.414337 -0.678889 -0.001161 0.036255 -0.012084 0.038234 -0.000499 0.007428 0.003213 -0.015082 -0.008964 -0.012378 0.002395 0.009983 1.738893 1.437452 -0.001652 0.048185 2.180730 -0.283316 1.598498 0.000000 18 H 7.647175 7.499694 6.462880 0.101980 1.065670 0.76117406E+01 0.73952469E+02 1.732770 1.618826 -0.945087 2.423659 0.997651 3.551693 9.957250 0.488303 1.291063 -0.705933 0.012535 0.028709 0.017706 0.035984 0.006395 0.012952 -0.003590 -0.027334 0.017070 -0.024005 0.011325 0.012679 1.788612 1.527572 0.252861 0.120682 2.187579 0.438462 1.650685 0.000002 19 H 7.863517 5.382203 7.392141 0.105497 1.092528 0.78170314E+01 0.75654019E+02 1.696457 1.593129 -0.840514 2.472393 0.999342 3.363036 9.092325 0.519786 1.217563 -0.723929 0.011214 -0.000490 0.034895 0.036656 0.002894 0.008733 0.004262 -0.023672 0.019986 -0.018298 0.004142 0.014156 1.727345 1.521891 -0.031667 0.323688 1.447639 -0.180420 2.212506 0.000003 20 H 7.260850 3.539048 6.185392 0.107836 1.115937 0.82036403E+01 0.81130489E+02 1.779044 1.676003 -1.066626 2.365404 0.997191 3.597144 10.142340 0.482341 1.284027 -0.707585 0.005734 -0.033239 0.015356 0.037061 -0.004212 0.006595 -0.003418 -0.018597 0.013744 -0.014330 0.002569 0.011761 1.821885 1.452954 -0.035197 0.108764 2.336638 -0.335334 1.676064 0.000002 21 H 5.606348 0.766002 25.580485 0.122481 1.038385 0.75633885E+01 0.73393404E+02 1.703346 1.615164 -1.066864 2.378080 0.997005 3.515923 9.863122 0.487997 1.293446 -0.705342 -0.024956 0.009833 -0.023820 0.035873 -0.000588 0.003722 -0.006169 0.012576 0.011178 -0.010833 0.001650 0.009183 1.730843 1.832483 -0.177101 0.346815 1.439419 -0.312042 1.920626 0.000002 22 H 4.723467 -0.014251 27.577750 0.121473 1.018884 0.73620112E+01 0.71737569E+02 1.747193 1.642041 -1.269248 2.280683 0.994138 3.744024 10.906868 0.457671 1.373418 -0.687300 -0.034548 0.000475 0.004557 0.034851 -0.002634 -0.005347 -0.005103 0.016944 0.009784 -0.012779 0.002050 0.010729 1.793051 2.492234 0.035705 -0.123521 1.369176 -0.107646 1.517743 0.000000 23 H 8.408492 11.364144 29.039400 0.122689 0.975321 0.70742849E+01 0.68529481E+02 1.715750 1.623575 -1.391925 2.217792 0.993759 3.863399 11.372225 0.452499 1.397313 -0.681555 0.021829 -0.009900 0.022913 0.033159 -0.003546 -0.003704 -0.002842 0.009112 0.011562 -0.008934 0.001937 0.006997 1.753386 1.891420 -0.076440 0.361396 1.393758 -0.242409 1.974979 -0.000000 24 H 9.299615 0.261272 27.058268 0.122605 0.979971 0.70851046E+01 0.68672774E+02 1.729652 1.631349 -1.324793 2.253985 0.994027 3.799141 11.192733 0.448631 1.408571 -0.680067 0.033438 0.000946 -0.002900 0.033576 -0.000560 -0.006285 -0.004665 0.010984 0.013330 -0.009886 -0.000824 0.010710 1.774349 2.471433 0.135450 -0.039931 1.373338 -0.084567 1.478276 0.000001 25 H 7.316480 11.700235 23.489648 0.110474 1.165972 0.85722351E+01 0.84866784E+02 1.779291 1.678150 -0.845012 2.482353 0.999395 3.342627 9.129290 0.502185 1.231966 -0.722069 -0.035110 -0.038966 -0.019246 0.055870 0.022794 0.001059 0.010042 -0.001142 0.020632 -0.027426 0.004060 0.023366 1.794974 1.817969 0.464606 0.082760 2.022231 0.083222 1.544722 0.000003 26 H 10.156742 2.504648 23.112136 0.124204 0.974861 0.65051073E+01 0.60769253E+02 1.641408 1.504617 -0.804584 2.510881 0.999625 3.284692 9.031049 0.502398 1.305055 -0.704004 0.034734 0.027512 -0.014854 0.046733 0.021395 -0.001524 0.005445 0.002011 0.012412 -0.024367 0.004550 0.019817 1.719637 1.920048 0.417915 -0.374050 1.642846 -0.307332 1.596018 0.000002 27 H 9.488142 2.511774 25.461101 0.144404 1.028756 0.71437825E+01 0.68500159E+02 1.698197 1.574827 -1.262131 2.291858 0.996036 3.505582 9.850939 0.490652 1.301874 -0.702546 0.019870 0.028156 0.024734 0.042419 0.014086 -0.008802 -0.000427 -0.001457 0.013903 -0.018152 0.002324 0.015828 1.735739 1.568724 0.291482 0.360973 1.706237 0.385590 1.932254 0.000002 28 H 7.574030 10.880791 30.933414 0.115235 1.144248 0.79113814E+01 0.77861731E+02 1.828558 1.658971 -1.228291 2.294056 0.995877 3.678763 10.490982 0.477065 1.304538 -0.701820 0.048210 0.003069 0.013326 0.050112 0.003441 0.005114 -0.007290 0.008838 0.023713 -0.013107 0.001198 0.011909 1.906459 2.719772 0.151724 0.043791 1.381227 -0.048938 1.618376 -0.000001 29 H 3.830284 9.990091 31.723931 0.125137 0.990451 0.67667398E+01 0.64695313E+02 1.733675 1.591115 -1.239043 2.307027 0.994835 3.624925 10.530849 0.456623 1.402992 -0.682238 -0.039258 -0.016733 0.020552 0.047367 0.006937 -0.005955 -0.007508 0.024452 0.005740 -0.016961 -0.000261 0.017223 1.822979 2.177760 0.237055 -0.477673 1.425381 -0.160822 1.865795 -0.000001 30 H 3.905488 10.801222 29.426592 0.131735 0.990190 0.69533718E+01 0.67125463E+02 1.742701 1.619140 -1.344805 2.249150 0.994294 3.775675 11.125598 0.448755 1.413855 -0.678975 -0.037201 -0.001446 -0.020128 0.042322 0.005323 0.002763 -0.005802 0.018264 0.008549 -0.014329 0.004901 0.009428 1.804885 2.212370 -0.077779 0.481862 1.366783 -0.121566 1.835503 -0.000000 31 H 2.722819 0.966706 17.520438 0.122230 1.058324 0.75701668E+01 0.73380708E+02 1.730214 1.619847 -0.882443 2.468546 0.999016 3.396461 9.482781 0.486134 1.299792 -0.705391 -0.018279 -0.009693 -0.033551 0.039418 0.001975 0.001448 0.006785 0.005065 0.031490 -0.010296 -0.002698 0.012995 1.789436 1.876775 0.114990 0.418446 1.390610 0.190019 2.100922 -0.000002 32 H 5.019134 0.959581 17.384921 0.124223 1.030843 0.73652013E+01 0.71295797E+02 1.721807 1.613446 -1.124520 2.352497 0.996792 3.563023 10.120765 0.477388 1.325427 -0.698114 0.014858 -0.010130 -0.034957 0.039311 -0.001564 0.001441 0.008552 0.003982 0.019390 -0.010209 -0.000794 0.011003 1.777823 1.707700 -0.080843 -0.311521 1.403403 0.226941 2.222366 -0.000001 33 H 6.405784 2.319383 21.647259 0.107485 0.996286 0.71441646E+01 0.69395104E+02 1.739537 1.629808 -1.323048 2.236651 0.993849 3.957413 11.674948 0.452247 1.394288 -0.681743 0.037204 0.003317 -0.000064 0.037352 0.006437 0.007039 0.005652 0.019555 0.004800 -0.013452 -0.002479 0.015931 1.799904 2.444594 -0.096521 -0.027996 1.424804 0.011942 1.530314 0.000001 34 H 5.345708 3.035506 23.534820 0.100827 1.112849 0.81004172E+01 0.78709099E+02 1.691076 1.602510 -0.710517 2.529378 0.999872 3.300779 8.799068 0.530229 1.188845 -0.731857 0.020267 0.010104 0.030346 0.037864 -0.000096 0.002396 0.010897 0.027229 0.026088 -0.021876 0.008172 0.013704 1.716011 1.728295 0.074223 0.395555 1.425802 0.092267 1.993936 0.000003 35 H 3.033939 3.248086 23.570313 0.099524 0.993132 0.69659802E+01 0.65791438E+02 1.615778 1.520879 -0.694345 2.537195 0.999885 3.367458 9.124084 0.520812 1.245198 -0.716716 -0.016934 0.010219 0.029681 0.035667 -0.001567 -0.000324 0.008801 0.029566 0.022303 -0.021266 0.009719 0.011547 1.648161 1.529228 -0.118289 -0.346356 1.456046 0.199827 1.959208 0.000002 36 H 1.799759 2.606782 21.769870 0.107829 1.002245 0.71867684E+01 0.69281109E+02 1.695435 1.596834 -1.153081 2.321136 0.996164 3.689962 10.527901 0.477538 1.330507 -0.696059 -0.036647 0.004007 0.003398 0.037022 -0.008891 -0.004983 0.005338 0.020564 0.012546 -0.016248 0.000829 0.015419 1.744398 2.391064 0.041183 -0.017659 1.374649 0.037563 1.467481 0.000001 37 H 10.087718 9.097016 18.181891 0.124865 1.003514 0.69624985E+01 0.64834693E+02 1.550475 1.463382 -0.778615 2.519293 0.999738 3.060172 7.864408 0.570273 1.153404 -0.740887 0.009902 0.032162 -0.022687 0.040585 0.004677 -0.008771 -0.002246 -0.022204 0.018080 -0.017906 0.005227 0.012679 1.584759 1.267959 0.172384 -0.131783 1.987517 -0.326997 1.498803 -0.000002 38 H 0.018544 6.996152 17.233271 0.122430 1.031679 0.73006213E+01 0.68990747E+02 1.597698 1.513002 -0.834697 2.489916 0.999498 3.134357 8.190557 0.551219 1.175846 -0.735224 0.017302 -0.000379 -0.037315 0.041133 0.005901 -0.010364 -0.001431 -0.013041 0.029058 -0.016938 0.001990 0.014949 1.622478 1.384418 -0.044226 -0.287681 1.439055 0.108049 2.043962 -0.000003 39 H 8.616593 4.094845 20.482457 0.120643 0.943078 0.67428679E+01 0.64597669E+02 1.689375 1.594715 -1.289964 2.267383 0.994916 3.778692 11.093521 0.452045 1.414336 -0.678889 0.001161 -0.036255 -0.012084 0.038234 -0.000499 -0.007428 -0.003213 -0.015082 -0.008964 -0.012378 0.002395 0.009983 1.738893 1.437452 -0.001652 -0.048184 2.180730 0.283316 1.598498 0.000000 40 H 7.805825 4.376306 22.595880 0.101980 1.065670 0.76117406E+01 0.73952469E+02 1.732770 1.618826 -0.945087 2.423659 0.997651 3.551693 9.957250 0.488303 1.291063 -0.705933 -0.012535 -0.028709 0.017706 0.035984 0.006395 -0.012952 0.003590 -0.027334 0.017070 -0.024005 0.011325 0.012679 1.788612 1.527572 0.252861 -0.120682 2.187579 -0.438462 1.650685 0.000002 41 H 7.589483 6.493797 23.525141 0.105497 1.092528 0.78170315E+01 0.75654018E+02 1.696457 1.593129 -0.840514 2.472393 0.999342 3.363036 9.092324 0.519786 1.217562 -0.723929 -0.011214 0.000490 0.034895 0.036656 0.002894 -0.008733 -0.004262 -0.023672 0.019986 -0.018298 0.004142 0.014156 1.727345 1.521891 -0.031667 -0.323688 1.447638 0.180420 2.212506 0.000003 42 H 8.192150 8.336952 22.318392 0.107836 1.115937 0.82036403E+01 0.81130489E+02 1.779044 1.676003 -1.066626 2.365404 0.997191 3.597144 10.142340 0.482341 1.284027 -0.707585 -0.005734 0.033239 0.015356 0.037061 -0.004212 -0.006595 0.003418 -0.018597 0.013744 -0.014330 0.002569 0.011761 1.821885 1.452954 -0.035197 -0.108764 2.336638 0.335334 1.676064 0.000002 43 H 9.846652 11.109998 9.447485 0.122481 1.038385 0.75633846E+01 0.73393360E+02 1.703346 1.615164 -1.066864 2.378080 0.997005 3.515922 9.863121 0.487997 1.293447 -0.705342 0.024956 -0.009833 -0.023820 0.035873 -0.000588 -0.003722 0.006169 0.012576 0.011178 -0.010833 0.001650 0.009183 1.730843 1.832483 -0.177101 -0.346815 1.439419 0.312042 1.920626 0.000002 44 H 0.427533 0.014251 11.444750 0.121473 1.018884 0.73620124E+01 0.71737584E+02 1.747194 1.642041 -1.269248 2.280683 0.994138 3.744024 10.906868 0.457671 1.373418 -0.687300 0.034548 -0.000475 0.004557 0.034851 -0.002634 0.005347 0.005103 0.016944 0.009784 -0.012779 0.002050 0.010729 1.793051 2.492234 0.035705 0.123521 1.369176 0.107646 1.517743 0.000000 45 H 7.044508 0.511856 12.906400 0.122689 0.975321 0.70742858E+01 0.68529490E+02 1.715750 1.623575 -1.391925 2.217792 0.993759 3.863399 11.372224 0.452499 1.397312 -0.681555 -0.021829 0.009900 0.022913 0.033159 -0.003546 0.003704 0.002842 0.009112 0.011562 -0.008934 0.001937 0.006997 1.753386 1.891420 -0.076440 -0.361396 1.393758 0.242409 1.974979 -0.000000 46 H 6.153385 11.614728 10.925268 0.122605 0.979971 0.70851046E+01 0.68672774E+02 1.729652 1.631349 -1.324793 2.253985 0.994027 3.799141 11.192733 0.448631 1.408571 -0.680067 -0.033438 -0.000946 -0.002900 0.033576 -0.000560 0.006285 0.004665 0.010984 0.013330 -0.009886 -0.000824 0.010710 1.774349 2.471433 0.135450 0.039931 1.373338 0.084567 1.478276 0.000001 47 H 8.136520 0.175765 7.356648 0.110474 1.165972 0.85722367E+01 0.84866805E+02 1.779292 1.678150 -0.845012 2.482353 0.999395 3.342627 9.129291 0.502185 1.231966 -0.722069 0.035110 0.038966 -0.019246 0.055870 0.022794 -0.001059 -0.010042 -0.001142 0.020632 -0.027426 0.004060 0.023366 1.794974 1.817969 0.464606 -0.082760 2.022231 -0.083222 1.544722 0.000003 48 H 5.296258 9.371352 6.979136 0.124204 0.974862 0.65051113E+01 0.60769299E+02 1.641408 1.504618 -0.804585 2.510880 0.999625 3.284693 9.031052 0.502398 1.305055 -0.704004 -0.034734 -0.027512 -0.014854 0.046733 0.021395 0.001524 -0.005445 0.002011 0.012412 -0.024367 0.004550 0.019817 1.719638 1.920049 0.417915 0.374051 1.642847 0.307332 1.596018 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0.68500159E+02 1.698197 1.574827 -1.262131 2.291858 0.996036 3.505582 9.850939 0.490652 1.301874 -0.702546 -0.019870 0.028156 -0.024734 0.042419 -0.014086 -0.008802 0.000427 -0.001457 0.013903 -0.018152 0.002324 0.015828 1.735739 1.568724 -0.291482 0.360973 1.706237 -0.385590 1.932254 0.000002 72 H 2.727970 4.942791 17.465586 0.115235 1.144248 0.79113814E+01 0.77861735E+02 1.828558 1.658972 -1.228291 2.294056 0.995877 3.678763 10.490984 0.477065 1.304538 -0.701819 -0.048210 0.003069 -0.013326 0.050112 -0.003441 0.005114 0.007290 0.008838 0.023713 -0.013107 0.001198 0.011909 1.906459 2.719773 -0.151725 0.043791 1.381228 0.048938 1.618376 -0.000001 73 H 6.471716 4.052091 16.675069 0.125137 0.990451 0.67667390E+01 0.64695305E+02 1.733675 1.591116 -1.239043 2.307027 0.994835 3.624925 10.530850 0.456623 1.402992 -0.682238 0.039258 -0.016733 -0.020552 0.047367 -0.006937 -0.005955 0.007508 0.024452 0.005740 -0.016961 -0.000261 0.017223 1.822979 2.177760 -0.237055 -0.477673 1.425381 0.160822 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76.483517 0.665509 0.364872 -1.133327 -0.021632 -0.019579 0.015594 0.033083 -0.000589 -0.064110 0.006199 -0.076599 -0.030789 -0.086936 0.038338 0.048598 11.413741 14.475098 2.289429 -4.607520 8.051624 -1.381579 11.714502 -0.000000 276 O 2.157960 4.691020 14.369986 -0.522518 33.680628 0.49714272E+03 0.11738984E+05 8.321473 6.915057 0.343637 2.183090 0.995012 26.845406 70.318645 0.719142 0.360696 -1.135752 -0.007756 0.005897 -0.017793 0.020285 -0.007770 0.052798 -0.007984 -0.059143 0.051046 -0.070154 0.017408 0.052746 9.394831 10.883015 -0.205252 3.592908 5.635058 0.154712 11.666421 -0.000003 277 O 3.520193 7.034867 12.359814 -0.557552 35.306069 0.49706637E+03 0.11726994E+05 8.562934 6.840168 0.451640 2.191837 0.997838 27.528868 71.882468 0.735501 0.352980 -1.142857 0.022719 0.009046 -0.001970 0.024533 0.042748 0.015040 -0.035722 -0.024726 -0.113477 -0.067494 -0.000002 0.067496 10.254552 6.690854 3.627490 -1.470665 17.559811 -2.134915 6.512990 -0.000002 278 O 4.797641 7.718687 10.705536 -0.572848 28.785100 0.46720952E+03 0.10819319E+05 7.270637 6.586434 0.880803 2.324418 0.998639 27.371271 70.089071 0.759622 0.348193 -1.150358 0.009905 0.006039 0.011811 0.016555 -0.046390 -0.005136 -0.012709 0.119779 0.151706 -0.102265 0.050137 0.052128 7.538154 6.079762 -0.077422 -2.493195 8.064212 0.397746 8.470487 0.000003 279 O 5.638285 1.539723 14.772020 -0.551385 34.736964 0.52888640E+03 0.12594672E+05 8.306339 7.052922 0.986121 2.379240 0.996501 26.958001 69.307198 0.729247 0.352701 -1.150172 -0.012355 0.001266 0.008524 0.015064 0.045936 0.005276 -0.044902 0.124166 0.127417 -0.111269 0.046930 0.064339 9.152452 12.422943 1.199771 2.775364 6.692942 1.478792 8.341471 -0.000003 280 O 3.590659 2.133642 14.140897 -0.564459 39.049775 0.61145373E+03 0.15151340E+05 9.093530 7.649586 0.200492 2.126343 0.993578 27.619631 73.262402 0.688771 0.358875 -1.141211 0.015679 -0.015465 -0.002553 0.022170 -0.045590 -0.021234 -0.015060 0.002425 -0.056684 -0.054615 -0.000768 0.055384 10.134106 11.430602 -3.767222 0.108089 12.385985 1.476432 6.585732 -0.000001 281 O 9.828108 7.282244 27.847817 -0.537290 36.862103 0.53585253E+03 0.12873543E+05 8.816163 7.179356 0.275173 2.159864 0.995205 26.962769 70.897953 0.706800 0.360709 -1.137411 -0.007890 0.002297 0.017042 0.018919 -0.005630 -0.051841 -0.001772 -0.057662 0.002818 -0.068502 0.028347 0.040155 10.063901 12.599281 -2.742242 -4.213190 6.529306 1.580106 11.063116 0.000000 282 O 9.817600 7.209088 30.068040 -0.565389 38.184325 0.55345591E+03 0.13421363E+05 9.040400 7.297694 0.135165 2.092712 0.996075 27.838021 73.848037 0.699960 0.360844 -1.135862 -0.015719 -0.013941 -0.013746 0.025108 0.026109 0.057582 -0.005953 -0.070761 0.041206 -0.083996 0.030398 0.053599 10.498155 12.269325 0.658586 5.615923 5.936874 0.872893 13.288267 -0.000002 283 O 2.644420 7.626292 28.360201 -0.582252 42.716751 0.64925325E+03 0.16376667E+05 9.779325 7.948075 0.009449 2.054516 0.994034 28.319521 76.483515 0.665509 0.364872 -1.133327 0.021632 0.019579 0.015594 0.033083 -0.000589 0.064110 -0.006199 -0.076599 -0.030789 -0.086936 0.038338 0.048598 11.413741 14.475098 2.289429 4.607520 8.051624 1.381579 11.714501 -0.000000 284 O 2.993040 7.184980 30.502986 -0.522518 33.680628 0.49714277E+03 0.11738985E+05 8.321473 6.915058 0.343638 2.183090 0.995012 26.845406 70.318644 0.719142 0.360696 -1.135752 0.007756 -0.005897 -0.017793 0.020285 -0.007770 -0.052798 0.007984 -0.059143 0.051046 -0.070154 0.017408 0.052746 9.394831 10.883014 -0.205251 -3.592907 5.635057 -0.154712 11.666421 -0.000003 285 O 1.630807 4.841133 28.492814 -0.557552 35.306065 0.49706631E+03 0.11726992E+05 8.562933 6.840168 0.451640 2.191837 0.997838 27.528867 71.882463 0.735501 0.352980 -1.142857 -0.022719 -0.009046 -0.001970 0.024533 0.042748 -0.015040 0.035722 -0.024726 -0.113477 -0.067494 -0.000002 0.067496 10.254551 6.690854 3.627490 1.470664 17.559809 2.134915 6.512989 -0.000002 286 O 0.353359 4.157313 26.838536 -0.572848 28.785098 0.46720947E+03 0.10819317E+05 7.270636 6.586434 0.880803 2.324418 0.998639 27.371271 70.089068 0.759622 0.348193 -1.150358 -0.009905 -0.006039 0.011811 0.016555 -0.046391 0.005136 0.012709 0.119779 0.151706 -0.102265 0.050137 0.052128 7.538153 6.079762 -0.077422 2.493195 8.064211 -0.397746 8.470487 0.000003 287 O 9.814715 10.336277 30.905020 -0.551385 34.736963 0.52888640E+03 0.12594672E+05 8.306339 7.052922 0.986121 2.379240 0.996501 26.958001 69.307198 0.729247 0.352701 -1.150172 0.012355 -0.001266 0.008524 0.015064 0.045936 -0.005276 0.044902 0.124166 0.127417 -0.111269 0.046930 0.064339 9.152452 12.422942 1.199771 -2.775364 6.692942 -1.478792 8.341471 -0.000003 288 O 1.560341 9.742358 30.273897 -0.564459 39.049774 0.61145375E+03 0.15151341E+05 9.093530 7.649587 0.200492 2.126343 0.993578 27.619631 73.262402 0.688771 0.358875 -1.141211 -0.015679 0.015465 -0.002553 0.022170 -0.045590 0.021234 0.015060 0.002425 -0.056684 -0.054615 -0.000768 0.055384 10.134106 11.430602 -3.767220 -0.108090 12.385984 -1.476432 6.585732 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000015 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= 89516 The rms potential error without charges in kcal/mol is= 4.12763 The rms potential error with partial charges in kcal/mol is= 0.60328 The RRMSE value at monopole order= 0.14616 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.61439 The RRMSE value at monopole order with cloud penetration is= 0.14885 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.37159 The RRMSE value at dipole order= 0.09003 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.36571 The RRMSE value at dipole order with cloud penetration= 0.08860 ****************************************************** 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.