154 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.769300 0.000000 0.000000 }, { 0.086349 12.783908 0.000000 }, { 6.040471 1.242143 13.427362 }] Zn 9.232789 7.800467 1.782482 0.934452 Zn 6.206207 12.855306 7.505895 0.927199 Zn 9.663331 6.225584 11.644880 0.934452 Zn 12.689913 1.170745 5.921467 0.927199 Zn 6.427824 6.391954 0.000000 1.050305 Zn 3.020236 0.621071 6.713681 1.029736 H 14.477992 8.296417 9.738866 0.154677 H 15.439117 9.904904 8.028220 0.149855 H 2.899046 9.131011 4.886217 0.153663 H 1.783631 7.382946 3.415921 0.146554 H 3.397518 12.039948 2.723069 0.157646 H 4.050985 10.203203 1.095673 0.144759 H 6.356286 3.276314 3.673726 0.154241 H 7.672272 1.661875 5.126567 0.152409 H 4.418128 5.729634 3.688496 0.154677 H 3.457003 4.121147 5.399142 0.149855 H 15.997074 4.895040 8.541145 0.153663 H 17.112489 6.643105 10.011441 0.146554 H 15.498602 1.986103 10.704293 0.157646 H 14.845135 3.822848 12.331689 0.144758 H 12.539834 10.749737 9.753636 0.154241 H 11.223848 12.364176 8.300795 0.152409 H 13.326110 4.885485 1.472982 0.155893 H 12.875103 3.841069 2.551199 0.163226 H 13.154508 3.377662 1.079560 0.159257 H 17.407632 5.234010 12.730482 0.147795 H 16.300934 6.243327 13.193726 0.162845 H 17.792659 6.711384 13.084964 0.161842 H 11.085717 4.990152 1.816722 0.303152 H 10.927000 3.593229 1.447470 0.297863 H 9.979053 9.347452 5.498505 0.151991 H 9.154874 10.137278 6.574036 0.143276 H 8.512376 9.804050 5.182962 0.165605 H 8.423933 11.474934 3.704609 0.155035 H 9.591027 12.514592 3.583763 0.146774 H 9.813752 11.029553 3.132604 0.164916 H 9.571730 11.919103 5.673060 0.292479 H 10.717405 11.220936 5.118510 0.291011 H 5.570010 9.140566 11.954380 0.155893 H 6.021017 10.184982 10.876163 0.163226 H 5.741612 10.648389 12.347802 0.159258 H 1.488488 8.792041 0.696880 0.147795 H 2.595186 7.782724 0.233636 0.162845 H 1.103461 7.314667 0.342398 0.161842 H 7.810403 9.035899 11.610640 0.303152 H 7.969120 10.432822 11.979892 0.297863 H 8.917067 4.678599 7.928857 0.151991 H 9.741246 3.888773 6.853326 0.143276 H 10.383744 4.222001 8.244400 0.165605 H 10.472187 2.551117 9.722753 0.155035 H 9.305093 1.511459 9.843599 0.146773 H 9.082368 2.996498 10.294758 0.164916 H 9.324390 2.106948 7.754302 0.292479 H 8.178715 2.805115 8.308852 0.291011 C 15.061806 9.082904 12.501545 0.556257 C 15.289221 9.571143 11.129538 0.081795 C 14.959902 9.072687 9.911944 -0.191172 C 15.498661 9.975094 8.954171 -0.181514 C 16.114447 10.955839 9.654408 0.096256 C 16.934076 12.125650 9.258703 0.563016 C 13.893754 11.341232 5.582829 0.574429 C 13.829639 10.039295 4.886083 0.077079 C 14.783189 9.122575 4.601557 -0.177601 C 14.153956 8.140436 3.778460 -0.197638 C 12.867211 8.525584 3.628879 0.076193 C 11.752763 7.963637 2.830488 0.547675 C 5.274305 12.331376 4.941941 0.573569 C 5.110037 11.515302 3.725019 0.074417 C 4.147200 11.492077 2.771945 -0.164158 C 4.511305 10.462147 1.860630 -0.198386 C 5.672425 9.932068 2.336764 0.086215 C 6.567694 8.868603 1.824376 0.575262 C 8.093333 5.254420 2.337972 0.567768 C 8.193522 4.075598 3.220821 0.074376 C 7.279499 3.251457 3.789202 -0.164196 C 8.017717 2.341369 4.594843 -0.187419 C 9.317615 2.658186 4.436266 0.061342 C 10.561488 2.080195 4.996993 0.520743 C 3.834314 4.943147 0.925817 0.556257 C 3.606899 4.454908 2.297824 0.081795 C 3.936218 4.953364 3.515418 -0.191172 C 3.397459 4.050957 4.473191 -0.181514 C 2.781673 3.070212 3.772954 0.096256 C 1.962044 1.900401 4.168659 0.563016 C 5.002366 2.684819 7.844533 0.574429 C 5.066481 3.986756 8.541279 0.077079 C 4.112931 4.903476 8.825805 -0.177601 C 4.742164 5.885615 9.648902 -0.197638 C 6.028909 5.500467 9.798483 0.076193 C 7.143357 6.062414 10.596874 0.547675 C 13.621815 1.694675 8.485421 0.573569 C 13.786083 2.510749 9.702343 0.074417 C 14.748920 2.533974 10.655417 -0.164158 C 14.384815 3.563904 11.566732 -0.198386 C 13.223695 4.093983 11.090598 0.086215 C 12.328426 5.157448 11.602986 0.575262 C 10.802787 8.771631 11.089390 0.567768 C 10.702598 9.950453 10.206541 0.074376 C 11.616621 10.774594 9.638160 -0.164196 C 10.878403 11.684682 8.832519 -0.187419 C 9.578505 11.367865 8.991096 0.061342 C 8.334632 11.945856 8.430369 0.520743 C 12.812324 4.089146 1.626054 -0.296757 C 17.216163 5.976475 13.307858 -0.296084 C 9.327013 10.038823 5.634121 -0.290866 C 9.373112 11.598509 3.769061 -0.287881 C 6.083796 9.936905 11.801308 -0.296757 C 1.679957 8.049576 0.119504 -0.296084 C 9.569107 3.987228 7.793241 -0.290866 C 9.523008 2.427542 9.658301 -0.287881 O 9.544070 8.522424 0.007251 -0.547324 O 14.419863 8.023903 12.660660 -0.584814 O 15.993985 10.736656 10.995532 -0.106325 O 4.654165 12.868314 10.093885 -0.521964 O 4.358320 12.220217 7.969005 -0.620726 O 12.818667 12.016353 5.633987 -0.578536 O 15.009893 11.649324 6.037479 -0.531652 O 12.637972 9.694758 4.302798 -0.120914 O 11.970795 6.970267 2.147169 -0.562662 O 10.641056 8.590878 2.897490 -0.566947 O 6.263860 12.073428 5.692664 -0.553222 O 4.337589 0.437801 5.141605 -0.563779 O 6.060788 10.561015 3.476613 -0.114659 O 7.633953 8.679363 2.487285 -0.561216 O 6.204528 8.283721 0.789126 -0.550087 O 9.173061 5.907925 2.203833 -0.581806 O 6.991678 5.507727 1.828672 -0.528479 O 9.456477 3.726071 3.614512 -0.122159 O 11.662743 2.499794 4.649090 -0.527595 O 10.455016 1.146121 5.808677 -0.568087 O 3.311579 4.261484 -0.007251 -0.547324 O 4.476257 6.002148 0.766702 -0.584814 O 2.902135 3.289395 2.431830 -0.106325 O 1.472655 1.157737 3.333477 -0.521964 O 14.537800 1.805834 5.458357 -0.620726 O 6.077453 2.009698 7.793375 -0.578536 O 3.886227 2.376727 7.389883 -0.531652 O 6.258148 4.331293 9.124564 -0.120914 O 6.925325 7.055784 11.280193 -0.562662 O 8.255064 5.435173 10.529872 -0.566947 O 12.632260 1.952623 7.734698 -0.553222 O 14.472182 0.804342 8.285757 -0.563779 O 12.835332 3.465036 9.950749 -0.114659 O 11.262167 5.346688 10.940077 -0.561216 O 12.691592 5.742330 12.638236 -0.550087 O 9.723059 8.118126 11.223529 -0.581806 O 11.904442 8.518324 11.598690 -0.528479 O 9.439643 10.299980 9.812850 -0.122160 O 7.233377 11.526257 8.778272 -0.527595 O 8.441104 12.879930 7.618685 -0.568087 N 11.401757 4.340031 1.279896 -0.133156 N 9.818075 11.255329 5.117168 -0.105047 N 7.494363 9.686020 12.147466 -0.133156 N 9.078045 2.770722 8.310194 -0.105047 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Zn 9.232789 7.800467 1.782482 0.934452 85.730149 0.18051034E+04 0.57092362E+05 16.198794 14.141737 0.006051 1.878219 0.998361 45.556046 125.166580 0.466118 0.415465 -1.129833 0.014282 0.022899 0.033249 0.042824 -0.011882 -0.019341 -0.007316 -0.067589 0.038730 -0.048958 0.018296 0.030662 18.250524 20.943521 0.345783 2.535646 16.110981 -0.570330 17.697070 -0.000001 2 Zn 6.206207 12.855306 7.505895 0.927199 88.225171 0.18931117E+04 0.60614000E+05 16.584429 14.465222 0.074992 1.892783 0.998622 46.021007 127.366776 0.461535 0.414482 -1.130106 0.015732 -0.014389 0.014367 0.025709 0.020599 0.004830 0.016781 -0.038717 0.004229 -0.029169 -0.007035 0.036204 19.110124 25.273022 -2.035751 0.596907 16.075086 0.260001 15.982264 -0.000000 3 Zn 9.663331 6.225584 11.644880 0.934452 85.730152 0.18051035E+04 0.57092365E+05 16.198794 14.141737 0.006051 1.878219 0.998361 45.556047 125.166584 0.466118 0.415465 -1.129833 -0.014282 -0.022899 -0.033249 0.042824 -0.011882 -0.019341 -0.007316 -0.067589 0.038730 -0.048958 0.018296 0.030662 18.250525 20.943522 0.345784 2.535646 16.110982 -0.570330 17.697070 -0.000001 4 Zn 12.689913 1.170745 5.921467 0.927199 88.225171 0.18931117E+04 0.60614001E+05 16.584429 14.465222 0.074992 1.892783 0.998622 46.021007 127.366778 0.461534 0.414482 -1.130106 -0.015732 0.014389 -0.014367 0.025709 0.020599 0.004830 0.016781 -0.038717 0.004228 -0.029169 -0.007035 0.036204 19.110124 25.273020 -2.035751 0.596907 16.075087 0.260000 15.982265 -0.000000 5 Zn 6.427824 6.391954 0.000000 1.050305 88.901002 0.15769888E+04 0.48484952E+05 17.862288 14.290908 0.066795 1.900740 0.998864 44.265051 122.067123 0.410209 0.485649 -1.080678 0.000000 0.000000 -0.000000 0.000000 -0.058857 -0.073695 -0.039974 -0.039443 -0.024270 -0.120108 0.049489 0.070619 21.736801 20.549011 1.925312 1.265389 22.298294 0.392651 22.363099 0.000005 6 Zn 3.020236 0.621071 6.713681 1.029736 74.208584 0.13364247E+04 0.39637386E+05 16.289679 13.409018 0.105809 1.916141 0.998870 44.376353 122.339610 0.409322 0.504523 -1.064642 -0.000000 0.000000 0.000000 0.000000 -0.036036 -0.020766 -0.010051 -0.134162 0.078796 -0.093545 0.029887 0.063658 19.671136 21.421277 0.525835 1.260690 17.221566 2.094133 20.370565 0.000004 7 H 14.477992 8.296417 9.738866 0.154677 0.965566 0.67394180E+01 0.62725046E+02 1.564681 1.486266 -0.800434 2.530567 0.999787 2.986576 7.866838 0.535409 1.229142 -0.723660 -0.023322 -0.032258 -0.008820 0.040771 0.013287 0.001471 0.002606 -0.015316 0.012016 -0.017339 0.003128 0.014211 1.581935 1.545896 0.312953 0.042709 1.877806 0.078922 1.322104 -0.000002 8 H 15.439117 9.904904 8.028220 0.149855 0.975004 0.67202283E+01 0.63291221E+02 1.637737 1.528452 -0.970233 2.442364 0.998808 3.273349 9.036351 0.498879 1.303620 -0.704202 -0.002210 -0.001896 -0.038099 0.038210 0.008954 -0.002325 0.003019 -0.007274 0.022799 -0.014069 0.005368 0.008702 1.684897 1.327956 0.005143 0.104095 1.354222 -0.029086 2.372514 -0.000002 9 H 2.899046 9.131011 4.886217 0.153663 1.020901 0.72441251E+01 0.68865328E+02 1.644704 1.557226 -0.820215 2.522414 0.999745 3.079783 8.282692 0.513267 1.255302 -0.717617 0.040319 -0.001053 0.011811 0.042027 -0.005662 0.009213 0.008160 0.017113 -0.029409 -0.019039 0.001972 0.017067 1.667074 2.165951 0.026577 0.240366 1.385479 0.050983 1.449791 -0.000002 10 H 1.783631 7.382946 3.415921 0.146554 0.928727 0.63385180E+01 0.59105377E+02 1.612400 1.504429 -0.931449 2.458948 0.999048 3.317481 9.252870 0.490546 1.339019 -0.696240 0.017425 -0.027809 -0.012803 0.035226 -0.002981 0.001726 0.010747 0.004527 -0.015091 -0.014002 0.004901 0.009102 1.661044 1.509184 -0.355901 -0.134828 1.995788 0.342282 1.478161 -0.000002 11 H 3.397518 12.039948 2.723069 0.157646 0.960589 0.66870753E+01 0.62902547E+02 1.624286 1.527954 -0.974750 2.449640 0.998820 3.223428 8.893775 0.497345 1.309230 -0.703431 -0.033409 0.022443 -0.004175 0.040463 -0.006437 0.008266 0.006085 0.008238 0.006582 -0.014294 0.003391 0.010903 1.656046 1.893917 -0.467757 -0.011400 1.735758 0.044407 1.338463 -0.000002 12 H 4.050985 10.203203 1.095673 0.144759 0.957869 0.65090229E+01 0.60040501E+02 1.544051 1.448217 -0.817073 2.512504 0.999726 3.056503 8.008218 0.549534 1.208322 -0.726947 -0.018578 -0.008046 -0.030171 0.036334 -0.009100 0.011367 0.008254 0.005117 0.013965 -0.019470 0.005420 0.014051 1.579657 1.498625 0.153207 0.372560 1.370772 0.274454 1.869573 -0.000002 13 H 6.356286 3.276314 3.673726 0.154241 0.928764 0.63621452E+01 0.59369673E+02 1.614226 1.509293 -0.939696 2.461130 0.999061 3.268938 9.115222 0.488844 1.342687 -0.695896 -0.037768 -0.004744 -0.004966 0.038388 0.005901 0.003632 -0.007613 0.009770 -0.015468 -0.013555 0.003316 0.010239 1.654184 2.338439 -0.052401 0.110485 1.313968 -0.077393 1.310145 -0.000002 14 H 7.672272 1.661875 5.126567 0.152409 0.857956 0.57401297E+01 0.52903099E+02 1.605136 1.488180 -1.160738 2.358209 0.996204 3.474222 10.054510 0.459331 1.446840 -0.674007 -0.017683 -0.024678 0.021260 0.037063 0.000386 0.002009 -0.010521 0.007508 -0.012565 -0.013680 0.005507 0.008172 1.673717 1.511082 0.272930 -0.212035 1.859994 -0.424670 1.650074 -0.000002 15 H 4.418128 5.729634 3.688496 0.154677 0.965566 0.67394194E+01 0.62725064E+02 1.564682 1.486266 -0.800434 2.530567 0.999787 2.986576 7.866839 0.535409 1.229142 -0.723660 0.023322 0.032258 0.008820 0.040771 0.013287 0.001471 0.002606 -0.015316 0.012016 -0.017339 0.003128 0.014211 1.581936 1.545896 0.312953 0.042709 1.877806 0.078922 1.322105 -0.000002 16 H 3.457003 4.121147 5.399142 0.149855 0.975004 0.67202287E+01 0.63291224E+02 1.637737 1.528452 -0.970233 2.442364 0.998808 3.273349 9.036350 0.498880 1.303620 -0.704202 0.002210 0.001896 0.038099 0.038210 0.008954 -0.002325 0.003019 -0.007274 0.022799 -0.014069 0.005368 0.008702 1.684897 1.327956 0.005143 0.104095 1.354222 -0.029086 2.372514 -0.000002 17 H 15.997074 4.895040 8.541145 0.153663 1.020901 0.72441301E+01 0.68865386E+02 1.644704 1.557226 -0.820215 2.522413 0.999745 3.079784 8.282695 0.513267 1.255302 -0.717617 -0.040319 0.001053 -0.011811 0.042027 -0.005662 0.009213 0.008160 0.017113 -0.029409 -0.019039 0.001972 0.017067 1.667074 2.165952 0.026577 0.240366 1.385479 0.050983 1.449792 -0.000002 18 H 17.112489 6.643105 10.011441 0.146554 0.928727 0.63385162E+01 0.59105362E+02 1.612401 1.504429 -0.931449 2.458948 0.999048 3.317481 9.252873 0.490546 1.339020 -0.696240 -0.017425 0.027809 0.012803 0.035226 -0.002981 0.001726 0.010747 0.004527 -0.015091 -0.014002 0.004901 0.009102 1.661045 1.509184 -0.355901 -0.134828 1.995788 0.342282 1.478162 -0.000002 19 H 15.498602 1.986103 10.704293 0.157646 0.960589 0.66870757E+01 0.62902549E+02 1.624286 1.527954 -0.974751 2.449640 0.998820 3.223428 8.893774 0.497346 1.309230 -0.703431 0.033409 -0.022443 0.004175 0.040463 -0.006437 0.008266 0.006085 0.008238 0.006582 -0.014294 0.003391 0.010903 1.656046 1.893917 -0.467757 -0.011400 1.735758 0.044407 1.338463 -0.000002 20 H 14.845135 3.822848 12.331689 0.144758 0.957869 0.65090238E+01 0.60040513E+02 1.544051 1.448218 -0.817073 2.512504 0.999726 3.056503 8.008219 0.549534 1.208323 -0.726947 0.018578 0.008046 0.030171 0.036334 -0.009100 0.011367 0.008254 0.005117 0.013965 -0.019470 0.005420 0.014051 1.579657 1.498625 0.153207 0.372560 1.370772 0.274454 1.869574 -0.000002 21 H 12.539834 10.749737 9.753636 0.154241 0.928764 0.63621453E+01 0.59369673E+02 1.614226 1.509293 -0.939695 2.461130 0.999061 3.268938 9.115222 0.488844 1.342687 -0.695896 0.037768 0.004744 0.004966 0.038388 0.005901 0.003632 -0.007613 0.009770 -0.015468 -0.013555 0.003316 0.010239 1.654184 2.338439 -0.052401 0.110485 1.313968 -0.077393 1.310145 -0.000002 22 H 11.223848 12.364176 8.300795 0.152409 0.857956 0.57401299E+01 0.52903103E+02 1.605136 1.488180 -1.160738 2.358209 0.996204 3.474222 10.054511 0.459331 1.446840 -0.674007 0.017683 0.024678 -0.021260 0.037063 0.000386 0.002009 -0.010521 0.007508 -0.012565 -0.013680 0.005507 0.008172 1.673717 1.511082 0.272930 -0.212035 1.859994 -0.424670 1.650074 -0.000002 23 H 13.326110 4.885485 1.472982 0.155893 0.885335 0.64876538E+01 0.61295392E+02 1.612761 1.556924 -1.068553 2.394187 0.996647 3.462816 9.956848 0.462687 1.401130 -0.683377 0.014745 0.017054 -0.001774 0.022614 0.007058 0.003437 -0.006848 0.008657 -0.024852 -0.014144 0.001715 0.012429 1.631971 1.659572 0.353310 -0.065437 1.906038 -0.148962 1.330305 -0.000001 24 H 12.875103 3.841069 2.551199 0.163226 0.968464 0.70413408E+01 0.67623190E+02 1.692698 1.607369 -1.045396 2.411687 0.996924 3.389500 9.694498 0.463510 1.375964 -0.689319 0.005496 -0.005835 0.024690 0.025958 -0.002522 0.006258 -0.001240 0.010762 0.023395 -0.009843 -0.002075 0.011918 1.728941 1.476181 -0.058158 0.121838 1.459286 -0.399403 2.251354 -0.000002 25 H 13.154508 3.377662 1.079560 0.159257 1.022892 0.78169442E+01 0.75487241E+02 1.637159 1.604575 -0.746644 2.550134 0.999894 3.089126 8.283069 0.513517 1.235135 -0.722924 0.013034 -0.019121 -0.012755 0.026423 -0.003226 -0.000099 0.012095 0.000527 -0.010604 -0.013619 0.001611 0.012009 1.629711 1.554923 -0.273948 -0.133882 1.741886 0.281284 1.592324 -0.000003 26 H 17.407632 5.234010 12.730482 0.147795 0.941816 0.68596779E+01 0.63834476E+02 1.509437 1.468775 -0.698786 2.557780 0.999982 3.042972 7.895860 0.558106 1.179337 -0.734536 0.005553 -0.016138 -0.014170 0.022182 -0.006179 0.000837 0.000914 -0.021703 0.008897 -0.014034 0.002974 0.011060 1.518185 1.267437 -0.074317 -0.077564 1.611608 0.390051 1.675510 -0.000002 27 H 16.300934 6.243327 13.193726 0.162845 0.836632 0.59132995E+01 0.54427595E+02 1.538179 1.475137 -0.884556 2.484922 0.999070 3.289971 9.247130 0.482226 1.379959 -0.688018 -0.023652 0.009998 -0.004934 0.026148 -0.001072 0.000605 -0.007245 0.015998 0.012052 -0.013107 0.005443 0.007665 1.563639 2.047565 -0.240894 0.127897 1.315560 -0.034701 1.327792 -0.000001 28 H 17.792659 6.711384 13.084964 0.161842 0.827448 0.59682969E+01 0.55268053E+02 1.545513 1.496427 -1.025482 2.417743 0.997629 3.393543 9.685180 0.470100 1.406992 -0.682125 0.011637 0.018030 -0.004449 0.021915 0.006395 0.007556 -0.006300 -0.006136 0.003483 -0.013985 0.005803 0.008182 1.563790 1.578924 0.375926 -0.147050 1.695108 -0.172270 1.417338 -0.000001 29 H 11.085717 4.990152 1.816722 0.303152 0.574181 0.37328476E+01 0.31143039E+02 1.272873 1.232797 -1.243815 2.392208 0.998330 2.835251 8.013982 0.480852 1.526772 -0.659696 -0.001436 0.020970 0.017211 0.027166 -0.002221 0.004111 0.002133 0.000128 0.030778 -0.008408 -0.003028 0.011436 1.289809 1.226311 -0.149019 -0.143012 1.388778 0.227852 1.254337 -0.000001 30 H 10.927000 3.593229 1.447470 0.297863 0.589043 0.38339101E+01 0.31402489E+02 1.201359 1.180302 -0.960395 2.560907 0.999574 2.328374 6.007711 0.548792 1.362624 -0.695973 -0.015987 -0.038680 0.000969 0.041864 0.008249 0.006292 -0.000383 -0.017440 -0.039750 -0.016566 -0.002190 0.018756 1.206531 1.189872 0.232358 -0.071540 1.341662 -0.118010 1.088058 -0.000002 31 H 9.979053 9.347452 5.498505 0.151991 0.965611 0.69192695E+01 0.64313741E+02 1.515418 1.459393 -0.786863 2.516562 0.999889 3.007612 7.715110 0.570883 1.154291 -0.740953 0.014040 -0.018275 -0.004134 0.023413 -0.001565 -0.003881 -0.007617 -0.011662 -0.039717 -0.016337 0.001780 0.014557 1.526888 1.596727 -0.414212 -0.120344 1.711558 0.111456 1.272378 -0.000003 32 H 9.154874 10.137278 6.574036 0.143276 0.945545 0.66344830E+01 0.61516085E+02 1.537127 1.460072 -0.763918 2.521325 0.999778 3.128021 8.228035 0.548216 1.204960 -0.727152 -0.009897 -0.002765 0.019780 0.022290 0.005406 -0.008574 -0.006010 -0.016684 0.007074 -0.014228 -0.000682 0.014910 1.566403 1.221718 -0.017782 -0.168013 1.255076 0.105490 2.222414 -0.000002 33 H 8.512376 9.804050 5.182962 0.165605 1.004351 0.73886653E+01 0.70629129E+02 1.631407 1.568597 -0.902105 2.480842 0.999095 3.142630 8.491600 0.513098 1.248786 -0.718125 -0.018900 -0.007240 -0.011310 0.023185 0.010899 0.002110 -0.007751 -0.007066 -0.014521 -0.013871 -0.001375 0.015246 1.645144 1.966512 0.217632 0.380099 1.408724 0.105727 1.560196 -0.000002 34 H 8.423933 11.474934 3.704609 0.155035 0.954778 0.69316386E+01 0.65743568E+02 1.613648 1.545243 -0.974034 2.427836 0.998909 3.327286 9.196518 0.499919 1.291782 -0.706306 -0.020779 -0.002001 -0.005599 0.021613 -0.002970 0.004967 -0.007026 0.012812 0.037806 -0.014720 -0.001612 0.016332 1.634398 2.267565 0.125868 0.125688 1.327704 0.021779 1.307925 -0.000001 35 H 9.591027 12.514592 3.583763 0.146774 0.945355 0.66633731E+01 0.61397105E+02 1.493737 1.430208 -0.789487 2.510781 0.999776 3.029837 7.755868 0.577453 1.151160 -0.740942 0.004894 0.017866 -0.008039 0.020194 0.007344 0.005265 -0.006094 -0.006256 0.019645 -0.014190 0.003978 0.010212 1.514968 1.224723 0.181772 -0.013868 2.082972 -0.124420 1.237211 -0.000002 36 H 9.813752 11.029553 3.132604 0.164916 0.951365 0.67489147E+01 0.62904601E+02 1.559171 1.487294 -0.750140 2.547497 0.999978 3.028201 8.010956 0.534646 1.229111 -0.722870 0.007282 -0.014010 -0.018390 0.024238 -0.004500 0.001238 0.000467 0.000660 0.043100 -0.011749 -0.002691 0.014441 1.584592 1.434780 -0.270905 -0.254854 1.640638 0.399093 1.678357 -0.000002 37 H 9.571730 11.919103 5.673060 0.292479 0.514957 0.32466491E+01 0.26252946E+02 1.206256 1.169053 -1.054626 2.483492 0.999951 2.758217 7.766673 0.479843 1.578572 -0.651851 -0.014699 0.018517 0.017661 0.029510 -0.003305 0.003888 0.001011 0.006097 0.002438 -0.005970 -0.000197 0.006166 1.227176 1.048754 -0.094219 -0.107649 1.378231 0.240847 1.254542 -0.000001 38 H 10.717405 11.220936 5.118510 0.291011 0.541745 0.34715812E+01 0.28522866E+02 1.243907 1.205596 -1.099952 2.461807 0.999878 2.793005 7.906733 0.474824 1.570029 -0.653262 0.025928 -0.005672 -0.003204 0.026734 0.001313 0.000114 -0.007019 -0.001240 0.017954 -0.006813 -0.003184 0.009997 1.262057 1.690782 -0.023773 -0.004223 1.067044 0.014089 1.028345 -0.000001 39 H 5.570010 9.140566 11.954380 0.155893 0.885335 0.64876538E+01 0.61295392E+02 1.612761 1.556924 -1.068553 2.394186 0.996647 3.462816 9.956848 0.462687 1.401130 -0.683377 -0.014745 -0.017054 0.001774 0.022614 0.007058 0.003437 -0.006848 0.008657 -0.024852 -0.014144 0.001715 0.012429 1.631971 1.659572 0.353310 -0.065437 1.906037 -0.148962 1.330305 -0.000001 40 H 6.021017 10.184982 10.876163 0.163226 0.968464 0.70413408E+01 0.67623190E+02 1.692698 1.607369 -1.045396 2.411687 0.996924 3.389500 9.694498 0.463510 1.375964 -0.689319 -0.005496 0.005835 -0.024690 0.025958 -0.002522 0.006258 -0.001240 0.010762 0.023395 -0.009843 -0.002075 0.011918 1.728941 1.476181 -0.058158 0.121838 1.459286 -0.399403 2.251354 -0.000002 41 H 5.741612 10.648389 12.347802 0.159258 1.022892 0.78169405E+01 0.75487193E+02 1.637158 1.604574 -0.746644 2.550134 0.999894 3.089126 8.283067 0.513518 1.235134 -0.722924 -0.013034 0.019121 0.012755 0.026423 -0.003226 -0.000099 0.012095 0.000527 -0.010604 -0.013619 0.001611 0.012009 1.629710 1.554922 -0.273948 -0.133882 1.741885 0.281283 1.592323 -0.000003 42 H 1.488488 8.792041 0.696880 0.147795 0.941816 0.68596779E+01 0.63834476E+02 1.509437 1.468775 -0.698786 2.557780 0.999982 3.042972 7.895860 0.558106 1.179337 -0.734536 -0.005553 0.016138 0.014170 0.022182 -0.006179 0.000837 0.000914 -0.021703 0.008897 -0.014034 0.002974 0.011060 1.518185 1.267437 -0.074317 -0.077564 1.611608 0.390051 1.675510 -0.000002 43 H 2.595186 7.782724 0.233636 0.162845 0.836632 0.59133003E+01 0.54427602E+02 1.538178 1.475137 -0.884556 2.484922 0.999070 3.289971 9.247129 0.482226 1.379959 -0.688018 0.023652 -0.009998 0.004934 0.026148 -0.001072 0.000605 -0.007245 0.015998 0.012052 -0.013107 0.005443 0.007665 1.563639 2.047565 -0.240894 0.127897 1.315560 -0.034701 1.327792 -0.000001 44 H 1.103461 7.314667 0.342398 0.161842 0.827448 0.59682969E+01 0.55268054E+02 1.545513 1.496427 -1.025482 2.417743 0.997629 3.393543 9.685180 0.470100 1.406992 -0.682125 -0.011637 -0.018030 0.004449 0.021915 0.006395 0.007556 -0.006300 -0.006136 0.003483 -0.013985 0.005803 0.008182 1.563790 1.578924 0.375926 -0.147050 1.695108 -0.172270 1.417338 -0.000001 45 H 7.810403 9.035899 11.610640 0.303152 0.574181 0.37328482E+01 0.31143045E+02 1.272873 1.232797 -1.243815 2.392208 0.998330 2.835251 8.013981 0.480852 1.526772 -0.659696 0.001436 -0.020970 -0.017211 0.027166 -0.002221 0.004111 0.002133 0.000128 0.030778 -0.008408 -0.003028 0.011436 1.289809 1.226311 -0.149019 -0.143012 1.388778 0.227852 1.254337 -0.000001 46 H 7.969120 10.432822 11.979892 0.297863 0.589043 0.38339101E+01 0.31402489E+02 1.201359 1.180302 -0.960395 2.560907 0.999574 2.328374 6.007711 0.548792 1.362624 -0.695973 0.015987 0.038680 -0.000969 0.041864 0.008249 0.006292 -0.000383 -0.017440 -0.039750 -0.016566 -0.002190 0.018756 1.206531 1.189872 0.232358 -0.071540 1.341662 -0.118010 1.088058 -0.000002 47 H 8.917067 4.678599 7.928857 0.151991 0.965611 0.69192695E+01 0.64313741E+02 1.515418 1.459393 -0.786863 2.516562 0.999889 3.007612 7.715110 0.570883 1.154291 -0.740953 -0.014040 0.018275 0.004134 0.023413 -0.001565 -0.003881 -0.007617 -0.011662 -0.039717 -0.016337 0.001780 0.014557 1.526888 1.596727 -0.414212 -0.120344 1.711558 0.111456 1.272378 -0.000003 48 H 9.741246 3.888773 6.853326 0.143276 0.945545 0.66344828E+01 0.61516085E+02 1.537128 1.460072 -0.763918 2.521325 0.999778 3.128021 8.228036 0.548216 1.204960 -0.727152 0.009897 0.002765 -0.019780 0.022290 0.005406 -0.008574 -0.006010 -0.016684 0.007074 -0.014228 -0.000682 0.014910 1.566403 1.221718 -0.017782 -0.168013 1.255077 0.105490 2.222415 -0.000002 49 H 10.383744 4.222001 8.244400 0.165605 1.004351 0.73886666E+01 0.70629149E+02 1.631408 1.568598 -0.902105 2.480842 0.999095 3.142630 8.491602 0.513098 1.248787 -0.718125 0.018900 0.007240 0.011310 0.023185 0.010899 0.002110 -0.007751 -0.007066 -0.014521 -0.013871 -0.001375 0.015246 1.645145 1.966513 0.217632 0.380099 1.408725 0.105727 1.560196 -0.000002 50 H 10.472187 2.551117 9.722753 0.155035 0.954778 0.69316386E+01 0.65743569E+02 1.613648 1.545243 -0.974034 2.427836 0.998909 3.327286 9.196518 0.499919 1.291782 -0.706306 0.020779 0.002001 0.005599 0.021613 -0.002970 0.004967 -0.007026 0.012812 0.037806 -0.014720 -0.001612 0.016332 1.634398 2.267565 0.125868 0.125688 1.327704 0.021779 1.307925 -0.000001 51 H 9.305093 1.511459 9.843599 0.146773 0.945355 0.66633767E+01 0.61397145E+02 1.493738 1.430208 -0.789487 2.510781 0.999776 3.029838 7.755870 0.577453 1.151160 -0.740942 -0.004894 -0.017866 0.008039 0.020194 0.007344 0.005265 -0.006094 -0.006256 0.019645 -0.014190 0.003978 0.010212 1.514969 1.224723 0.181773 -0.013868 2.082973 -0.124420 1.237211 -0.000002 52 H 9.082368 2.996498 10.294758 0.164916 0.951365 0.67489174E+01 0.62904627E+02 1.559170 1.487294 -0.750140 2.547497 0.999978 3.028202 8.010957 0.534646 1.229111 -0.722871 -0.007282 0.014010 0.018390 0.024238 -0.004500 0.001238 0.000467 0.000660 0.043100 -0.011749 -0.002691 0.014441 1.584592 1.434780 -0.270905 -0.254854 1.640638 0.399093 1.678356 -0.000002 53 H 9.324390 2.106948 7.754302 0.292479 0.514956 0.32466447E+01 0.26252906E+02 1.206256 1.169053 -1.054626 2.483492 0.999951 2.758216 7.766673 0.479842 1.578574 -0.651851 0.014699 -0.018517 -0.017661 0.029510 -0.003305 0.003888 0.001011 0.006097 0.002438 -0.005970 -0.000197 0.006166 1.227176 1.048754 -0.094219 -0.107649 1.378231 0.240847 1.254542 -0.000001 54 H 8.178715 2.805115 8.308852 0.291011 0.541745 0.34715805E+01 0.28522860E+02 1.243907 1.205596 -1.099952 2.461807 0.999878 2.793005 7.906734 0.474824 1.570029 -0.653262 -0.025928 0.005672 0.003204 0.026734 0.001313 0.000114 -0.007019 -0.001240 0.017954 -0.006813 -0.003184 0.009997 1.262057 1.690782 -0.023773 -0.004223 1.067044 0.014089 1.028345 -0.000001 55 C 15.061806 9.082904 12.501545 0.556257 25.044671 0.26314402E+03 0.55282969E+04 7.916221 5.757812 -0.047216 2.031457 0.999611 23.114248 65.546162 0.617100 0.472447 -1.017796 -0.019075 -0.011670 0.066346 0.070013 -0.069532 0.008383 0.027589 0.042553 -0.234482 -0.091397 -0.020903 0.112299 9.584747 6.926146 2.771950 -1.208568 8.104577 -2.639925 13.723517 0.000000 56 C 15.289221 9.571143 11.129538 0.081795 38.044570 0.41204479E+03 0.95073327E+04 9.956584 6.812749 0.214483 2.075812 0.999754 26.490514 74.144340 0.628435 0.422408 -1.066074 0.021750 0.074839 -0.031400 0.084023 0.041774 -0.006369 -0.002380 -0.034467 -0.095115 -0.034870 -0.026500 0.061370 12.872179 7.576477 3.064607 -3.130348 10.164782 -6.151625 20.875278 -0.000002 57 C 14.959902 9.072687 9.911944 -0.191172 31.844389 0.44789935E+03 0.10580970E+05 8.608377 6.982974 0.280656 2.049599 0.999766 29.884993 85.385434 0.635081 0.408255 -1.072298 -0.012892 0.010041 -0.051176 0.053721 0.013166 -0.006022 -0.004734 -0.022757 0.011090 -0.019804 0.001094 0.018710 9.486209 7.184727 3.064074 -0.715216 10.268550 -1.738963 11.005350 -0.000005 58 C 15.498661 9.975094 8.954171 -0.181514 32.440105 0.44519040E+03 0.10529468E+05 8.803946 7.014028 0.219891 2.034372 0.999786 29.954033 86.393173 0.624921 0.414401 -1.065415 -0.034432 -0.036536 0.000001 0.050204 0.010676 -0.010523 -0.012224 -0.012974 0.009964 -0.015274 -0.008160 0.023433 9.844059 6.664920 2.596746 -0.392798 9.410767 -2.217314 13.456489 -0.000006 59 C 16.114447 10.955839 9.654408 0.096256 37.381086 0.41295873E+03 0.95510736E+04 9.891917 6.867208 0.098902 2.043635 0.999684 26.462408 74.595990 0.618409 0.428238 -1.060494 -0.031959 -0.026902 0.068905 0.080579 -0.013592 -0.014611 -0.014946 0.016013 0.171685 -0.048294 -0.013172 0.061467 12.635047 9.828138 6.752379 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0.59189093E+03 0.14568881E+05 9.123961 7.513614 0.231562 2.119966 0.996199 28.072040 74.565109 0.695720 0.357674 -1.140519 -0.038010 0.012294 -0.002251 0.040012 -0.048550 -0.021822 -0.029186 0.030916 -0.007031 -0.069541 0.017414 0.052127 10.274964 12.346975 -3.847696 -0.730454 12.612795 1.692473 5.865122 -0.000002 137 O 3.886227 2.376727 7.389883 -0.531652 41.438282 0.59590108E+03 0.14724325E+05 9.636571 7.657838 0.042086 2.071545 0.994707 27.708579 74.267101 0.671700 0.369037 -1.129180 0.019399 0.009542 0.005488 0.022305 0.037583 0.013328 -0.042126 0.080928 0.125293 -0.090777 0.033990 0.056787 11.358594 14.319259 4.571335 4.164547 10.574561 3.050297 9.181963 -0.000001 138 O 6.258148 4.331293 9.124564 -0.120914 24.529684 0.31754775E+03 0.66935877E+04 6.726772 5.482760 0.285820 2.213695 0.999468 22.207027 54.698875 0.818532 0.354994 -1.141946 -0.152399 0.083596 0.016781 0.174629 0.048765 0.041160 0.068619 -0.046175 -0.021990 -0.061418 -0.050069 0.111486 7.738180 7.818047 1.366468 1.744811 8.734154 3.818994 6.662339 -0.000002 139 O 6.925325 7.055784 11.280193 -0.562662 35.848678 0.52513373E+03 0.12510645E+05 8.574533 7.083444 0.688492 2.282226 0.995788 27.135798 70.284031 0.717540 0.358303 -1.143124 0.021474 -0.018033 -0.024671 0.037350 0.015997 -0.044521 -0.001478 -0.147579 0.061625 -0.101719 0.035320 0.066400 9.613015 7.176086 0.049408 -0.049042 12.957385 4.963010 8.705574 -0.000000 140 O 8.255064 5.435173 10.529872 -0.566947 36.970100 0.52859835E+03 0.12616083E+05 8.713518 7.028186 0.468293 2.208618 0.996102 27.282038 70.766918 0.732344 0.350423 -1.149299 -0.024205 0.023026 0.013622 0.036079 -0.032646 -0.007193 -0.037978 0.081397 -0.086313 -0.071866 0.004895 0.066972 9.838917 14.962995 -1.490053 2.042014 7.533698 1.758560 7.020058 -0.000004 141 O 12.632260 1.952623 7.734698 -0.553222 34.746578 0.51812913E+03 0.12333237E+05 8.377246 7.002852 0.512812 2.223610 0.996740 27.248659 71.125493 0.724976 0.354930 -1.142965 0.033854 -0.002615 0.009906 0.035371 0.029402 0.033502 -0.045180 0.064518 0.040099 -0.081842 0.027533 0.054309 9.295200 10.650784 -0.408659 3.462049 5.799946 1.261105 11.434870 -0.000003 142 O 14.472182 0.804342 8.285757 -0.563779 40.551361 0.60631572E+03 0.15056596E+05 9.482210 7.722183 0.073206 2.072169 0.995486 28.207437 75.955991 0.668753 0.368818 -1.128605 -0.018543 0.010355 0.025863 0.033466 -0.010570 -0.042174 -0.030308 -0.019380 -0.171643 -0.084311 0.036986 0.047325 10.999660 12.267565 -4.859405 -2.946989 11.410548 2.684787 9.320866 -0.000002 143 O 12.835332 3.465036 9.950749 -0.114659 24.067498 0.31039802E+03 0.65092987E+04 6.639334 5.414262 0.176534 2.173008 0.999401 22.243765 54.746447 0.824707 0.354153 -1.141997 0.140943 -0.029746 0.091328 0.170559 -0.030752 -0.034327 0.077723 -0.076261 0.036711 -0.062129 -0.051617 0.113745 7.654104 6.637780 -1.872317 -0.485825 8.321715 4.070737 8.002818 -0.000002 144 O 11.262167 5.346688 10.940077 -0.561216 34.526323 0.50655849E+03 0.11991934E+05 8.344104 6.905521 0.389324 2.178144 0.997003 27.371859 71.290568 0.732912 0.353016 -1.144320 0.027538 0.006681 0.014926 0.032027 0.008020 0.020618 -0.060852 0.086173 -0.085555 -0.092275 0.029619 0.062656 9.284745 13.878329 -3.045661 1.586289 7.271266 0.846068 6.704640 -0.000005 145 O 12.691592 5.742330 12.638236 -0.550087 40.286458 0.56180887E+03 0.13694542E+05 9.454097 7.420232 0.122657 2.088670 0.996327 27.935206 74.644332 0.683706 0.367517 -1.129060 -0.008002 -0.018779 -0.018064 0.027258 0.073815 -0.016723 -0.006823 -0.039432 0.138572 -0.100071 0.034128 0.065944 11.139101 7.210949 0.602401 1.300355 12.671885 6.729505 13.534469 -0.000001 146 O 9.723059 8.118126 11.223529 -0.581806 39.648519 0.59319743E+03 0.14633953E+05 9.239555 7.555522 -0.014634 2.036840 0.995851 28.331338 75.758262 0.687991 0.360878 -1.136045 0.032793 0.014974 -0.003039 0.036178 0.037709 -0.037796 0.047842 0.007883 -0.041421 -0.083909 0.037789 0.046120 10.495464 11.829576 4.020489 -1.332241 12.968585 -2.658695 6.688232 -0.000003 147 O 11.904442 8.518324 11.598690 -0.528479 41.342405 0.57994821E+03 0.14240283E+05 9.626190 7.563687 0.036485 2.068081 0.994661 27.725429 74.198491 0.674322 0.369921 -1.127947 -0.009249 0.003597 -0.016041 0.018862 -0.043970 0.017671 0.065849 0.062011 0.069875 -0.101432 0.035436 0.065996 11.311105 14.500324 -2.616148 5.353397 8.201784 -3.217532 11.231208 -0.000001 148 O 9.439643 10.299980 9.812850 -0.122160 24.276964 0.31265003E+03 0.65645607E+04 6.664667 5.424101 0.254140 2.198589 0.999453 22.242853 54.673619 0.826667 0.352881 -1.143691 0.144803 0.065930 -0.055474 0.168499 -0.056084 0.044437 -0.058745 -0.025010 -0.033798 -0.057155 -0.051251 0.108406 7.712257 7.309288 -1.531895 1.348817 8.263583 -4.177110 7.563899 -0.000003 149 O 7.233377 11.526257 8.778272 -0.527595 31.886365 0.46317732E+03 0.10727866E+05 7.926512 6.615537 0.579792 2.246155 0.997906 26.799008 69.157813 0.746321 0.354335 -1.142656 0.013880 0.012154 -0.012692 0.022393 0.025987 -0.017983 0.051606 0.079911 -0.038988 -0.083476 0.029132 0.054343 8.821747 13.616211 0.627098 -0.875175 6.327247 -1.894329 6.521784 -0.000006 150 O 8.441104 12.879930 7.618685 -0.568087 39.280277 0.60604857E+03 0.14969616E+05 9.159846 7.643519 0.272377 2.150806 0.991450 27.541289 72.708129 0.685950 0.361502 -1.140235 -0.007828 -0.020313 0.013615 0.025676 -0.001246 -0.002634 -0.003028 -0.115337 0.090200 -0.072784 0.029454 0.043330 10.432956 9.553986 -0.173964 0.200753 12.000613 -4.009889 9.744269 -0.000000 151 N 11.401757 4.340031 1.279896 -0.133156 20.663932 0.31114370E+03 0.66795213E+04 6.418511 5.738810 -0.418784 1.958554 0.996311 23.978559 64.331139 0.718800 0.396930 -1.084865 0.117773 0.007730 -0.104521 0.157654 0.000743 0.051045 -0.026518 0.035496 0.040873 -0.052993 -0.014214 0.067207 6.775066 7.554493 -0.576061 0.803394 5.417222 -0.701364 7.353484 -0.000001 152 N 9.818075 11.255329 5.117168 -0.105047 19.944634 0.31908671E+03 0.69754506E+04 6.575696 6.087624 -0.797194 1.842826 0.991945 24.683632 69.461470 0.643316 0.435530 -1.047508 -0.100701 -0.098955 -0.083054 0.163801 0.017212 0.014899 -0.050625 -0.034632 0.111309 -0.058687 -0.013439 0.072126 6.750809 6.158793 0.430901 0.180834 7.121314 -0.684279 6.972322 0.000000 153 N 7.494363 9.686020 12.147466 -0.133156 20.663934 0.31114372E+03 0.66795219E+04 6.418511 5.738810 -0.418784 1.958554 0.996311 23.978560 64.331140 0.718800 0.396930 -1.084865 -0.117773 -0.007730 0.104521 0.157654 0.000743 0.051045 -0.026518 0.035496 0.040873 -0.052993 -0.014214 0.067207 6.775066 7.554493 -0.576061 0.803394 5.417222 -0.701364 7.353484 -0.000001 154 N 9.078045 2.770722 8.310194 -0.105047 19.944635 0.31908676E+03 0.69754517E+04 6.575696 6.087624 -0.797194 1.842826 0.991945 24.683632 69.461468 0.643316 0.435530 -1.047508 0.100701 0.098955 0.083054 0.163801 0.017212 0.014899 -0.050625 -0.034632 0.111309 -0.058687 -0.013439 0.072126 6.750809 6.158793 0.430901 0.180834 7.121314 -0.684279 6.972322 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000348 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= 46236 The rms potential error without charges in kcal/mol is= 5.13042 The rms potential error with partial charges in kcal/mol is= 1.25897 The RRMSE value at monopole order= 0.24539 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.25313 The RRMSE value at monopole order with cloud penetration is= 0.24426 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.60548 The RRMSE value at dipole order= 0.11802 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.60468 The RRMSE value at dipole order with cloud penetration= 0.11786 ****************************************************** 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.