188 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.178600 0.000000 0.000000 }, { 0.000000 13.825000 0.000000 }, { -0.746555 0.000000 17.216822 }] Zn 4.679888 6.568949 15.522687 0.700884 Zn 4.946442 12.482178 15.956034 0.692238 Zn 0.662857 13.481449 1.694135 0.700883 Zn 0.396303 5.569678 1.260788 0.692238 Zn 6.752157 7.256051 1.694135 0.700884 Zn 6.485603 1.342822 1.260788 0.692238 Zn 10.769188 0.343551 15.522687 0.700884 Zn 11.035742 8.255322 15.956034 0.692238 H 5.090887 9.630495 14.627412 0.109895 H 3.260375 5.354422 0.192828 0.107829 H 6.016699 4.162707 12.038002 0.113846 H 6.138202 3.258552 9.910003 0.136405 H 3.979881 6.283462 8.511997 0.131347 H 3.875232 7.172410 10.588346 0.111906 H 2.550472 3.591735 7.857758 0.135037 H 0.983896 4.032752 6.210108 0.113177 H 3.938430 5.317095 3.794588 0.108100 H 5.455620 4.917553 5.457733 0.131703 H 2.615835 8.359977 13.933574 0.363055 H 1.176791 8.727722 14.035153 0.363211 H 6.389639 10.182112 2.313941 0.365395 H 6.277287 11.480280 1.590834 0.356903 H 0.251858 2.717995 2.589410 0.109895 H 2.082370 12.266922 17.023994 0.107829 H 11.504646 11.075207 5.178820 0.113846 H 11.383143 10.171052 7.306819 0.136405 H 1.362864 13.195962 8.704825 0.131347 H 1.467513 0.259910 6.628476 0.111906 H 2.792273 10.504235 9.359064 0.135037 H 4.358849 10.945252 11.006714 0.113178 H 1.404315 12.229595 13.422234 0.108100 H -0.112875 11.830052 11.759089 0.131703 H 2.726910 1.447477 3.283248 0.363055 H 4.165954 1.815222 3.181669 0.363211 H 11.131706 3.269612 14.902881 0.365395 H 11.244058 4.567780 15.625988 0.356903 H 6.341158 4.194505 2.589410 0.109895 H 8.171670 8.470577 17.023994 0.107829 H 5.415346 9.662292 5.178820 0.113845 H 5.293843 10.566447 7.306819 0.136405 H 7.452164 7.541537 8.704825 0.131347 H 7.556813 6.652590 6.628476 0.111906 H 8.881573 10.233265 9.359064 0.135037 H 10.448149 9.792247 11.006714 0.113177 H 7.493615 8.507905 13.422234 0.108100 H 5.976425 8.907447 11.759089 0.131703 H 8.816210 5.465022 3.283248 0.363055 H 10.255254 5.097277 3.181669 0.363211 H 5.042406 3.642887 14.902881 0.365395 H 5.154758 2.344720 15.625988 0.356903 H 11.180187 11.107005 14.627412 0.109895 H 9.349675 1.558077 0.192828 0.107829 H -0.072601 2.749792 12.038002 0.113846 H 0.048902 3.653947 9.910003 0.136405 H 10.069181 0.629037 8.511997 0.131347 H 9.964532 13.565090 10.588346 0.111906 H 8.639772 3.320765 7.857758 0.135037 H 7.073196 2.879748 6.210108 0.113177 H 10.027730 1.595405 3.794588 0.108100 H 11.544920 1.994947 5.457733 0.131703 H 8.705135 12.377522 13.933574 0.363055 H 7.266091 12.009778 14.035153 0.363211 H 0.300339 10.555388 2.313941 0.365395 H 0.187987 9.257220 1.590834 0.356903 C 5.205838 9.524042 15.543347 0.175575 C 6.183178 9.949852 0.390822 0.543398 C 1.698438 7.401905 15.317807 0.571293 C 2.078502 5.966870 16.860434 0.158828 C 4.813753 6.359500 12.929833 0.577878 C 4.931090 5.769172 11.543879 -0.058792 C 5.598067 4.592665 11.328669 -0.089532 C 5.653312 4.038282 10.054624 -0.225487 C 4.997985 4.634140 9.018171 0.285916 C 4.372789 5.836915 9.224773 -0.226782 C 4.328929 6.370560 10.460941 -0.071927 C 4.145676 4.285750 6.823027 0.283880 C 2.813225 3.969157 7.050289 -0.223089 C 1.880796 4.223537 6.056878 -0.077994 C 2.270602 4.766860 4.818988 -0.055375 C 3.644558 4.997737 4.617552 -0.077565 C 4.552630 4.758565 5.610962 -0.205791 C 1.265353 5.054420 3.763597 0.567987 C 0.136907 2.611542 1.673475 0.175575 C 11.338167 3.037352 16.826000 0.543398 C 3.644307 0.489405 1.899015 0.571293 C 3.264243 12.879370 0.356388 0.158828 C 0.528992 13.272000 4.286989 0.577878 C 0.411655 12.681672 5.672943 -0.058792 C -0.255322 11.505165 5.888153 -0.089532 C -0.310567 10.950782 7.162198 -0.225487 C 0.344760 11.546640 8.198651 0.285916 C 0.969956 12.749415 7.992049 -0.226782 C 1.013816 13.283060 6.755881 -0.071926 C 1.197069 11.198250 10.393795 0.283880 C 2.529520 10.881657 10.166533 -0.223089 C 3.461949 11.136037 11.159944 -0.077994 C 3.072143 11.679360 12.397834 -0.055375 C 1.698187 11.910237 12.599270 -0.077565 C 0.790115 11.671065 11.605860 -0.205791 C 4.077392 11.966920 13.453225 0.567987 C 6.226207 4.300957 1.673475 0.175575 C 5.248867 3.875147 16.826000 0.543398 C 9.733607 6.423095 1.899015 0.571293 C 9.353543 7.858130 0.356388 0.158828 C 6.618292 7.465500 4.286989 0.577878 C 6.500955 8.055827 5.672943 -0.058793 C 5.833978 9.232335 5.888153 -0.089532 C 5.778733 9.786717 7.162198 -0.225487 C 6.434060 9.190860 8.198651 0.285916 C 7.059256 7.988085 7.992049 -0.226782 C 7.103116 7.454440 6.755881 -0.071927 C 7.286369 9.539250 10.393795 0.283880 C 8.618820 9.855842 10.166533 -0.223089 C 9.551249 9.601463 11.159944 -0.077994 C 9.161443 9.058140 12.397834 -0.055375 C 7.787487 8.827262 12.599270 -0.077565 C 6.879415 9.066435 11.605860 -0.205791 C 10.166692 8.770580 13.453225 0.567987 C 11.295138 11.213457 15.543347 0.175575 C 0.093878 10.787648 0.390822 0.543398 C 7.787738 13.335595 15.317807 0.571293 C 8.167802 0.945630 16.860434 0.158828 C 10.903053 0.553000 12.929833 0.577878 C 11.020390 1.143327 11.543879 -0.058793 C -0.491233 2.319835 11.328669 -0.089532 C -0.435988 2.874218 10.054624 -0.225487 C 11.087285 2.278360 9.018171 0.285916 C 10.462089 1.075585 9.224773 -0.226782 C 10.418229 0.541940 10.460941 -0.071927 C 10.234976 2.626750 6.823027 0.283880 C 8.902525 2.943342 7.050289 -0.223089 C 7.970096 2.688962 6.056878 -0.077994 C 8.359902 2.145640 4.818988 -0.055375 C 9.733858 1.914762 4.617552 -0.077565 C 10.641930 2.153935 5.610962 -0.205791 C 7.354653 1.858080 3.763597 0.567987 N 2.689675 6.624940 15.825703 -0.425513 N 0.526200 7.222180 15.978932 -0.355246 N 0.809683 6.293140 16.996447 -0.201209 N 1.848140 8.265967 14.308901 -0.729032 N 6.208063 8.611592 0.294408 -0.334639 N 5.278193 10.544327 16.402466 -0.413682 N 5.317626 8.343387 16.139049 -0.210512 N 6.297295 10.620365 1.578783 -0.738564 N 2.653070 13.537440 1.391119 -0.425513 N 4.816545 0.309680 1.237890 -0.355246 N 4.533062 13.205640 0.220375 -0.201209 N 3.494605 1.353467 2.907921 -0.729032 N 11.313282 1.699092 16.922414 -0.334639 N 0.064552 3.631827 0.814356 -0.413682 N 0.025119 1.430887 1.077773 -0.210512 N 11.224050 3.707865 15.638039 -0.738564 N 8.742370 7.200060 1.391119 -0.425513 N 10.905845 6.602820 1.237890 -0.355246 N 10.622362 7.531860 0.220375 -0.201209 N 9.583905 5.559032 2.907921 -0.729032 N 5.223982 5.213408 16.922414 -0.334639 N 6.153852 3.280673 0.814356 -0.413682 N 6.114419 5.481612 1.077773 -0.210512 N 5.134750 3.204635 15.638039 -0.738564 N 8.778975 0.287560 15.825703 -0.425513 N 6.615500 13.515320 15.978932 -0.355246 N 6.898983 0.619360 16.996447 -0.201209 N 7.937440 12.471532 14.308901 -0.729032 N 0.118763 12.125908 0.294408 -0.334639 N 11.367493 10.193172 16.402466 -0.413682 N 11.406926 12.394112 16.139049 -0.210512 N 0.207995 10.117135 1.578783 -0.738564 O 5.099929 3.991277 7.790612 -0.235944 O 0.072140 4.800040 3.925435 -0.551621 O 1.748506 5.546590 2.647947 -0.579007 O 4.348074 7.483473 13.108888 -0.556145 O 5.261750 5.635070 13.888810 -0.562239 O 0.242816 10.903777 9.426210 -0.235944 O 5.270605 11.712540 13.291387 -0.551621 O 3.594239 12.459090 14.568875 -0.579007 O 0.994671 0.570972 4.107934 -0.556145 O 0.080995 12.547570 3.328012 -0.562240 O 6.332116 9.833722 9.426210 -0.235944 O 11.359905 9.024960 13.291387 -0.551621 O 9.683539 8.278410 14.568875 -0.579007 O 7.083971 6.341527 4.107934 -0.556145 O 6.170295 8.189930 3.328012 -0.562240 O 11.189229 2.921222 7.790612 -0.235944 O 6.161440 2.112460 3.925435 -0.551621 O 7.837806 1.365910 2.647947 -0.579007 O 10.437374 13.254027 13.108888 -0.556145 O 11.351050 1.277430 13.888810 -0.562239 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 4.679888 6.568949 15.522687 0.700884 101.298847 0.21332389E+04 0.70151563E+05 17.616640 15.018252 0.436753 1.965199 0.997103 50.057902 138.968269 0.469762 0.396488 -1.146312 0.014636 -0.025909 -0.046265 0.055009 -0.012279 -0.014001 -0.004443 0.013479 0.125079 -0.036455 -0.008586 0.045041 20.274142 18.554328 0.491079 -0.475331 20.294742 0.452092 21.973355 0.000002 2 Zn 4.946442 12.482178 15.956034 0.692238 105.054928 0.21451402E+04 0.70595417E+05 17.955064 15.008243 0.414683 1.957497 0.997139 50.171123 139.040156 0.472661 0.393763 -1.149033 -0.028955 -0.003720 -0.054970 0.062241 0.001837 0.012656 0.007138 0.011146 0.024741 -0.012957 -0.006585 0.019542 21.054938 22.050623 2.678821 0.886548 23.622873 2.735120 17.491319 0.000000 3 Zn 0.662857 13.481449 1.694135 0.700883 101.298845 0.21332388E+04 0.70151560E+05 17.616640 15.018252 0.436753 1.965200 0.997103 50.057901 138.968264 0.469762 0.396488 -1.146312 -0.014636 -0.025909 0.046265 0.055009 0.012279 -0.014001 0.004443 0.013479 0.125079 -0.036455 -0.008586 0.045041 20.274142 18.554328 -0.491079 -0.475331 20.294744 -0.452092 21.973353 0.000002 4 Zn 0.396303 5.569678 1.260788 0.692238 105.054929 0.21451401E+04 0.70595417E+05 17.955064 15.008243 0.414683 1.957497 0.997139 50.171122 139.040156 0.472661 0.393763 -1.149033 0.028955 -0.003720 0.054970 0.062241 -0.001837 0.012656 -0.007138 0.011146 0.024741 -0.012957 -0.006585 0.019542 21.054940 22.050624 -2.678821 0.886548 23.622875 -2.735119 17.491320 0.000001 5 Zn 6.752157 7.256051 1.694135 0.700884 101.298842 0.21332391E+04 0.70151571E+05 17.616640 15.018253 0.436753 1.965200 0.997103 50.057900 138.968261 0.469762 0.396488 -1.146312 -0.014636 0.025909 0.046265 0.055009 -0.012279 -0.014001 -0.004443 0.013479 0.125079 -0.036455 -0.008586 0.045041 20.274141 18.554329 0.491075 -0.475333 20.294736 0.452088 21.973358 0.000002 6 Zn 6.485603 1.342822 1.260788 0.692238 105.054916 0.21451401E+04 0.70595414E+05 17.955062 15.008243 0.414683 1.957497 0.997139 50.171122 139.040151 0.472661 0.393763 -1.149033 0.028955 0.003720 0.054970 0.062241 0.001837 0.012656 0.007138 0.011146 0.024740 -0.012957 -0.006585 0.019542 21.054936 22.050621 2.678821 0.886548 23.622871 2.735118 17.491317 0.000000 7 Zn 10.769188 0.343551 15.522687 0.700884 101.298846 0.21332392E+04 0.70151574E+05 17.616640 15.018253 0.436753 1.965199 0.997103 50.057901 138.968263 0.469762 0.396488 -1.146312 0.014636 0.025909 -0.046265 0.055008 0.012279 -0.014001 0.004443 0.013479 0.125079 -0.036455 -0.008586 0.045041 20.274141 18.554328 -0.491075 -0.475333 20.294738 -0.452089 21.973357 0.000002 8 Zn 11.035742 8.255322 15.956034 0.692238 105.054919 0.21451396E+04 0.70595396E+05 17.955063 15.008241 0.414683 1.957497 0.997139 50.171121 139.040149 0.472661 0.393763 -1.149033 -0.028955 0.003720 -0.054970 0.062241 -0.001837 0.012656 -0.007138 0.011146 0.024741 -0.012957 -0.006586 0.019542 21.054939 22.050619 -2.678819 0.886548 23.622880 -2.735117 17.491316 0.000001 9 H 5.090887 9.630495 14.627412 0.109895 0.975680 0.67226303E+01 0.64229811E+02 1.718720 1.585758 -1.226244 2.302237 0.995475 3.718234 10.831931 0.457028 1.402704 -0.681623 -0.005042 0.006270 -0.054190 0.054785 -0.004175 0.003418 0.003220 -0.005882 0.046910 -0.013626 -0.002792 0.016418 1.779843 1.398159 -0.008974 0.116257 1.510332 -0.129104 2.431037 0.000000 10 H 3.260375 5.354422 0.192828 0.107829 1.119128 0.79365061E+01 0.78390057E+02 1.836250 1.689889 -1.089073 2.371900 0.996379 3.618610 10.432945 0.459575 1.349330 -0.693976 0.023758 -0.036492 0.034906 0.055808 -0.007896 0.000944 -0.017085 -0.007152 -0.006541 -0.017508 -0.003145 0.020653 1.911972 1.922594 -0.421166 0.315164 1.972808 -0.507049 1.840513 0.000001 11 H 6.016699 4.162707 12.038002 0.113846 1.099715 0.78516268E+01 0.75436594E+02 1.650317 1.555938 -0.892893 2.454275 0.999018 3.238321 8.487232 0.551350 1.156262 -0.739523 0.018979 -0.019199 0.028074 0.038948 -0.012423 0.006428 -0.004360 -0.012238 0.002581 -0.014986 -0.001685 0.016671 1.678948 1.450997 -0.202389 0.267667 1.537425 -0.251201 2.048421 0.000002 12 H 6.138202 3.258552 9.910003 0.136405 1.075273 0.76201969E+01 0.72687195E+02 1.638498 1.542616 -0.854522 2.487626 0.999352 3.115699 8.143679 0.548320 1.171064 -0.736975 0.019649 -0.028079 -0.002802 0.034386 -0.013963 0.004452 0.000939 -0.011405 0.016883 -0.018633 0.005919 0.012715 1.660770 1.579414 -0.427601 -0.074668 1.924077 0.129739 1.478820 0.000002 13 H 3.979881 6.283462 8.511997 0.131347 1.102528 0.82845670E+01 0.81670961E+02 1.743882 1.670829 -0.946845 2.438802 0.998765 3.348145 9.253518 0.491680 1.263646 -0.714433 -0.014366 0.024666 -0.022230 0.036180 -0.015962 0.003552 -0.004548 -0.013036 0.008697 -0.018699 0.000711 0.017988 1.758497 1.510339 -0.092253 0.293933 1.602789 -0.174728 2.162364 0.000001 14 H 3.875232 7.172410 10.588346 0.111906 1.086137 0.79532812E+01 0.77405365E+02 1.698932 1.614314 -0.894342 2.453658 0.998906 3.376347 9.192465 0.512177 1.228743 -0.721348 -0.019517 0.033198 0.001230 0.038530 -0.012268 0.004705 -0.004082 -0.007515 0.001045 -0.013157 -0.002006 0.015163 1.716207 1.535820 -0.333462 -0.088908 2.050472 0.227435 1.562331 -0.000001 15 H 2.550472 3.591735 7.857758 0.135037 1.057748 0.76630599E+01 0.74106087E+02 1.695289 1.605096 -0.899866 2.467082 0.998962 3.292636 9.021267 0.502369 1.260757 -0.714643 -0.013298 -0.016852 0.027271 0.034706 0.002722 -0.000931 -0.011057 0.013707 0.009248 -0.015280 0.004555 0.010725 1.723543 1.586182 0.203470 -0.184768 1.505706 -0.306380 2.078739 0.000001 16 H 0.983896 4.032752 6.210108 0.113177 1.182470 0.84756156E+01 0.84633959E+02 1.853144 1.703890 -1.295041 2.264827 0.993902 3.702685 10.542263 0.477518 1.284526 -0.706451 -0.036994 -0.007475 0.006696 0.038330 0.001578 -0.000154 -0.002907 0.016597 -0.007491 -0.008568 -0.001144 0.009711 1.930179 2.637747 0.351371 -0.139397 1.534044 -0.107830 1.618746 -0.000000 17 H 3.938430 5.317095 3.794588 0.108100 1.080513 0.79152367E+01 0.78297171E+02 1.800605 1.691579 -1.175548 2.319957 0.995137 3.732388 10.845607 0.456743 1.355663 -0.691662 0.013554 0.014916 -0.031875 0.037712 0.003593 -0.004984 -0.007561 0.011826 0.009914 -0.011503 -0.000479 0.011982 1.853779 1.738650 0.130182 -0.219913 1.518395 -0.286240 2.304291 0.000001 18 H 5.455620 4.917553 5.457733 0.131703 0.952367 0.66729894E+01 0.63846338E+02 1.714500 1.595840 -1.307721 2.269357 0.993739 3.736592 11.010362 0.447302 1.431164 -0.675990 0.031329 0.003861 -0.008289 0.032636 -0.000031 0.002705 -0.003584 0.018990 0.010582 -0.012098 0.002908 0.009190 1.783572 2.341806 0.203946 -0.174609 1.459883 -0.051669 1.549028 -0.000000 19 H 2.615835 8.359977 13.933574 0.363055 0.478295 0.27877114E+01 0.21667288E+02 1.141649 1.078493 -1.242595 2.431220 0.999907 2.459034 6.756015 0.503652 1.564655 -0.654258 0.012930 0.006018 -0.012379 0.018885 -0.000114 0.000277 -0.019418 0.003315 0.001330 -0.020171 0.001432 0.018739 1.179572 1.454094 0.011082 -0.244751 0.994870 -0.045385 1.089753 -0.000000 20 H 1.176791 8.727722 14.035153 0.363211 0.478550 0.27746744E+01 0.21558394E+02 1.145370 1.078251 -1.243222 2.430741 0.999839 2.472021 6.808742 0.501698 1.571301 -0.653028 -0.008560 0.010602 -0.011440 0.017791 -0.001839 -0.009038 -0.016160 -0.003039 0.013735 -0.018329 -0.001431 0.019760 1.186597 1.386823 -0.252036 0.135479 1.141097 -0.142325 1.031872 -0.000000 21 H 6.389639 10.182112 2.313941 0.365395 0.498102 0.29215720E+01 0.22616732E+02 1.104294 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12.266922 17.023994 0.107829 1.119128 0.79365063E+01 0.78390064E+02 1.836250 1.689889 -1.089073 2.371900 0.996379 3.618610 10.432947 0.459575 1.349330 -0.693976 -0.023758 -0.036492 -0.034906 0.055808 0.007896 0.000944 0.017085 -0.007152 -0.006541 -0.017508 -0.003145 0.020653 1.911972 1.922595 0.421166 0.315164 1.972808 0.507050 1.840513 0.000001 25 H 11.504646 11.075207 5.178820 0.113846 1.099714 0.78516174E+01 0.75436480E+02 1.650316 1.555937 -0.892892 2.454276 0.999018 3.238319 8.487225 0.551350 1.156262 -0.739523 -0.018979 -0.019199 -0.028074 0.038948 0.012423 0.006428 0.004360 -0.012238 0.002581 -0.014986 -0.001685 0.016671 1.678947 1.450996 0.202389 0.267667 1.537424 0.251200 2.048419 0.000002 26 H 11.383143 10.171052 7.306819 0.136405 1.075273 0.76201993E+01 0.72687222E+02 1.638498 1.542616 -0.854523 2.487625 0.999352 3.115699 8.143679 0.548320 1.171064 -0.736975 -0.019649 -0.028079 0.002802 0.034386 0.013963 0.004452 -0.000940 -0.011405 0.016883 -0.018633 0.005919 0.012715 1.660771 1.579415 0.427601 -0.074668 1.924077 -0.129739 1.478821 0.000002 27 H 1.362864 13.195962 8.704825 0.131347 1.102528 0.82845656E+01 0.81670944E+02 1.743881 1.670829 -0.946845 2.438802 0.998765 3.348145 9.253518 0.491680 1.263646 -0.714433 0.014366 0.024666 0.022230 0.036180 0.015962 0.003552 0.004548 -0.013036 0.008697 -0.018699 0.000711 0.017988 1.758497 1.510339 0.092253 0.293933 1.602789 0.174728 2.162363 0.000001 28 H 1.467513 0.259910 6.628476 0.111906 1.086137 0.79532780E+01 0.77405336E+02 1.698933 1.614314 -0.894341 2.453658 0.998906 3.376346 9.192466 0.512177 1.228744 -0.721348 0.019517 0.033198 -0.001230 0.038530 0.012268 0.004705 0.004082 -0.007515 0.001045 -0.013157 -0.002006 0.015163 1.716208 1.535821 0.333462 -0.088908 2.050472 -0.227435 1.562331 -0.000001 29 H 2.792273 10.504235 9.359064 0.135037 1.057748 0.76630600E+01 0.74106085E+02 1.695289 1.605096 -0.899866 2.467082 0.998962 3.292636 9.021265 0.502370 1.260756 -0.714643 0.013298 -0.016852 -0.027271 0.034706 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0.993739 3.736592 11.010361 0.447303 1.431163 -0.675990 -0.031329 0.003861 0.008289 0.032636 0.000031 0.002705 0.003584 0.018990 0.010582 -0.012098 0.002908 0.009190 1.783572 2.341806 -0.203945 -0.174609 1.459882 0.051669 1.549029 -0.000000 33 H 2.726910 1.447477 3.283248 0.363055 0.478295 0.27877090E+01 0.21667265E+02 1.141649 1.078493 -1.242595 2.431221 0.999907 2.459033 6.756013 0.503652 1.564656 -0.654258 -0.012930 0.006018 0.012379 0.018885 0.000114 0.000277 0.019418 0.003315 0.001330 -0.020171 0.001432 0.018739 1.179572 1.454094 -0.011082 -0.244751 0.994870 0.045385 1.089753 -0.000000 34 H 4.165954 1.815222 3.181669 0.363211 0.478550 0.27746747E+01 0.21558396E+02 1.145370 1.078251 -1.243222 2.430741 0.999839 2.472021 6.808740 0.501698 1.571300 -0.653029 0.008560 0.010602 0.011440 0.017791 0.001839 -0.009038 0.016160 -0.003039 0.013735 -0.018329 -0.001431 0.019760 1.186597 1.386823 0.252036 0.135479 1.141097 0.142325 1.031872 -0.000000 35 H 11.131706 3.269612 14.902881 0.365395 0.498102 0.29215712E+01 0.22616724E+02 1.104294 1.051503 -1.232017 2.438380 0.999966 2.291735 5.968844 0.557516 1.419175 -0.681052 -0.001160 -0.005414 -0.017896 0.018733 -0.000076 0.005186 -0.013831 -0.030190 0.032864 -0.021578 -0.002880 0.024458 1.124107 0.898122 0.037825 0.047960 1.133974 0.239527 1.340224 0.000002 36 H 11.244058 4.567780 15.625988 0.356903 0.510638 0.30278805E+01 0.23711419E+02 1.137969 1.083217 -1.207428 2.453472 0.999886 2.318472 6.124989 0.538225 1.453194 -0.675279 -0.000513 0.023265 -0.005544 0.023922 -0.002856 0.002190 -0.004427 -0.037097 0.053621 -0.027780 0.007772 0.020007 1.168508 0.946593 0.048536 0.011148 1.568827 -0.018956 0.990104 0.000001 37 H 6.341158 4.194505 2.589410 0.109895 0.975681 0.67226348E+01 0.64229860E+02 1.718721 1.585758 -1.226244 2.302236 0.995475 3.718235 10.831932 0.457028 1.402703 -0.681623 0.005042 -0.006270 0.054190 0.054785 -0.004175 0.003418 0.003220 -0.005882 0.046910 -0.013626 -0.002792 0.016418 1.779843 1.398159 -0.008974 0.116257 1.510332 -0.129103 2.431038 0.000000 38 H 8.171670 8.470577 17.023994 0.107829 1.119127 0.79365014E+01 0.78390001E+02 1.836249 1.689888 -1.089073 2.371900 0.996379 3.618610 10.432945 0.459575 1.349330 -0.693976 -0.023758 0.036492 -0.034906 0.055808 -0.007896 0.000944 -0.017085 -0.007152 -0.006541 -0.017508 -0.003145 0.020653 1.911971 1.922594 -0.421166 0.315164 1.972806 -0.507049 1.840513 0.000001 39 H 5.415346 9.662292 5.178820 0.113845 1.099716 0.78516296E+01 0.75436625E+02 1.650317 1.555938 -0.892894 2.454275 0.999018 3.238322 8.487234 0.551350 1.156261 -0.739523 -0.018979 0.019199 -0.028074 0.038948 -0.012423 0.006428 -0.004360 -0.012238 0.002581 -0.014986 -0.001685 0.016671 1.678948 1.450997 -0.202389 0.267667 1.537425 -0.251200 2.048422 0.000002 40 H 5.293843 10.566447 7.306819 0.136405 1.075274 0.76202005E+01 0.72687241E+02 1.638498 1.542616 -0.854523 2.487625 0.999352 3.115699 8.143681 0.548319 1.171064 -0.736975 -0.019649 0.028079 0.002802 0.034386 -0.013963 0.004452 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0.502370 1.260756 -0.714644 0.013298 0.016852 -0.027271 0.034706 0.002722 -0.000931 -0.011057 0.013707 0.009248 -0.015280 0.004555 0.010725 1.723543 1.586183 0.203470 -0.184768 1.505707 -0.306380 2.078739 0.000001 44 H 10.448149 9.792247 11.006714 0.113177 1.182469 0.84756071E+01 0.84633853E+02 1.853143 1.703889 -1.295041 2.264827 0.993902 3.702683 10.542256 0.477518 1.284527 -0.706451 0.036994 0.007475 -0.006696 0.038330 0.001578 -0.000154 -0.002907 0.016597 -0.007491 -0.008568 -0.001144 0.009711 1.930178 2.637746 0.351370 -0.139397 1.534043 -0.107829 1.618746 -0.000000 45 H 7.493615 8.507905 13.422234 0.108100 1.080513 0.79152343E+01 0.78297142E+02 1.800605 1.691579 -1.175548 2.319957 0.995137 3.732388 10.845607 0.456743 1.355663 -0.691662 -0.013554 -0.014916 0.031875 0.037712 0.003593 -0.004984 -0.007561 0.011826 0.009914 -0.011503 -0.000479 0.011982 1.853779 1.738650 0.130182 -0.219913 1.518395 -0.286239 2.304291 0.000001 46 H 5.976425 8.907447 11.759089 0.131703 0.952366 0.66729879E+01 0.63846326E+02 1.714501 1.595840 -1.307722 2.269357 0.993739 3.736592 11.010365 0.447302 1.431164 -0.675990 -0.031329 -0.003861 0.008289 0.032636 -0.000031 0.002705 -0.003584 0.018990 0.010582 -0.012098 0.002908 0.009190 1.783573 2.341806 0.203946 -0.174609 1.459883 -0.051669 1.549029 -0.000000 47 H 8.816210 5.465022 3.283248 0.363055 0.478295 0.27877114E+01 0.21667287E+02 1.141649 1.078493 -1.242595 2.431220 0.999907 2.459034 6.756015 0.503652 1.564655 -0.654258 -0.012930 -0.006018 0.012379 0.018885 -0.000114 0.000277 -0.019418 0.003315 0.001330 -0.020171 0.001432 0.018739 1.179572 1.454094 0.011082 -0.244751 0.994870 -0.045385 1.089753 0.000000 48 H 10.255254 5.097277 3.181669 0.363211 0.478550 0.27746747E+01 0.21558395E+02 1.145370 1.078251 -1.243222 2.430741 0.999839 2.472021 6.808740 0.501698 1.571300 -0.653029 0.008560 -0.010602 0.011440 0.017791 -0.001839 -0.009038 -0.016160 -0.003039 0.013735 -0.018329 -0.001431 0.019760 1.186597 1.386823 -0.252036 0.135479 1.141097 -0.142325 1.031872 -0.000000 49 H 5.042406 3.642887 14.902881 0.365395 0.498102 0.29215732E+01 0.22616745E+02 1.104295 1.051503 -1.232017 2.438380 0.999966 2.291736 5.968848 0.557515 1.419175 -0.681052 -0.001160 0.005414 -0.017896 0.018733 0.000076 0.005186 0.013831 -0.030190 0.032864 -0.021578 -0.002880 0.024458 1.124107 0.898123 -0.037825 0.047960 1.133974 -0.239527 1.340226 0.000002 50 H 5.154758 2.344720 15.625988 0.356903 0.510638 0.30278815E+01 0.23711429E+02 1.137970 1.083217 -1.207428 2.453472 0.999886 2.318472 6.124989 0.538225 1.453194 -0.675279 -0.000513 -0.023265 -0.005544 0.023922 0.002856 0.002190 0.004427 -0.037097 0.053621 -0.027780 0.007772 0.020007 1.168508 0.946593 -0.048536 0.011148 1.568827 0.018956 0.990104 0.000002 51 H 11.180187 11.107005 14.627412 0.109895 0.975681 0.67226349E+01 0.64229863E+02 1.718721 1.585759 -1.226244 2.302236 0.995475 3.718235 10.831933 0.457028 1.402704 -0.681623 -0.005042 -0.006270 -0.054190 0.054785 0.004175 0.003418 -0.003220 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9.441230 7.721831 0.300453 1.191307 6.580854 -3.149792 14.021004 0.000003 172 O 4.348074 7.483473 13.108888 -0.556145 33.267721 0.51240517E+03 0.12120667E+05 8.122833 6.963698 0.743430 2.310506 0.994624 26.776031 68.880859 0.729618 0.354893 -1.147002 0.016291 -0.014157 -0.011021 0.024234 0.015321 -0.029101 0.018044 0.018113 -0.261322 -0.096225 0.032765 0.063460 8.950290 7.228722 -2.081667 -1.965580 10.747246 2.466310 8.874902 -0.000000 173 O 5.261750 5.635070 13.888810 -0.562239 34.051597 0.50217350E+03 0.11861271E+05 8.294835 6.870951 0.400088 2.183096 0.996865 27.318337 71.050336 0.735559 0.352542 -1.144805 -0.003634 0.037396 -0.016134 0.040890 -0.000572 0.004222 -0.035070 0.002125 0.181282 -0.043198 -0.029276 0.072473 9.349963 5.462788 -0.980683 0.480876 7.441314 -1.923432 15.145786 0.000005 174 O 0.242816 10.903777 9.426210 -0.235944 28.817656 0.32283347E+03 0.68192218E+04 7.542786 5.492768 0.521448 2.298639 0.999045 22.559773 55.256280 0.827398 0.350457 -1.147963 0.100135 0.087302 -0.017772 0.134032 0.017252 0.074707 -0.037798 0.043808 0.371433 -0.109076 -0.047251 0.156327 9.397368 6.980079 0.160245 3.298653 5.416551 -2.434621 15.795476 -0.000000 175 O 5.270605 11.712540 13.291387 -0.551621 31.317644 0.46727844E+03 0.10829094E+05 7.816676 6.654925 0.795585 2.319290 0.996239 26.868809 68.990204 0.743615 0.355420 -1.143643 -0.021511 0.003340 -0.012819 0.025263 -0.006057 -0.013787 -0.045787 -0.003002 -0.227366 -0.093507 0.038050 0.055457 8.620343 13.541597 -0.657463 0.819350 5.645134 0.436806 6.674298 0.000001 176 O 3.594239 12.459090 14.568875 -0.579007 35.405270 0.54145971E+03 0.13036456E+05 8.496391 7.138172 0.276119 2.124399 0.997779 28.113058 73.897234 0.720898 0.352890 -1.144160 0.029711 -0.010613 -0.024295 0.039820 -0.004046 0.004609 0.020397 -0.014485 0.238088 -0.048828 -0.034253 0.083081 9.441230 7.721831 -0.300453 1.191307 6.580854 3.149793 14.021004 0.000003 177 O 0.994671 0.570972 4.107934 -0.556145 33.267701 0.51240462E+03 0.12120651E+05 8.122829 6.963694 0.743431 2.310507 0.994624 26.776029 68.880849 0.729618 0.354893 -1.147002 -0.016291 -0.014157 0.011021 0.024234 -0.015321 -0.029101 -0.018044 0.018113 -0.261322 -0.096225 0.032765 0.063460 8.950286 7.228718 2.081668 -1.965578 10.747240 -2.466309 8.874899 -0.000000 178 O 0.080995 12.547570 3.328012 -0.562240 34.051593 0.50217342E+03 0.11861269E+05 8.294834 6.870950 0.400088 2.183096 0.996865 27.318337 71.050331 0.735559 0.352542 -1.144805 0.003634 0.037396 0.016134 0.040890 0.000572 0.004222 0.035070 0.002125 0.181282 -0.043198 -0.029276 0.072473 9.349961 5.462787 0.980683 0.480877 7.441314 1.923434 15.145782 0.000005 179 O 6.332116 9.833722 9.426210 -0.235944 28.817684 0.32283356E+03 0.68192243E+04 7.542791 5.492769 0.521447 2.298639 0.999045 22.559777 55.256298 0.827398 0.350457 -1.147963 0.100135 -0.087302 -0.017772 0.134032 -0.017252 0.074707 0.037798 0.043808 0.371433 -0.109076 -0.047251 0.156327 9.397378 6.980083 -0.160244 3.298659 5.416553 2.434625 15.795499 -0.000000 180 O 11.359905 9.024960 13.291387 -0.551621 31.317646 0.46727850E+03 0.10829096E+05 7.816676 6.654925 0.795584 2.319289 0.996239 26.868811 68.990210 0.743615 0.355420 -1.143643 -0.021511 -0.003340 -0.012820 0.025263 0.006057 -0.013787 0.045787 -0.003002 -0.227366 -0.093507 0.038050 0.055457 8.620343 13.541598 0.657463 0.819351 5.645134 -0.436806 6.674298 0.000001 181 O 9.683539 8.278410 14.568875 -0.579007 35.405264 0.54145961E+03 0.13036453E+05 8.496390 7.138171 0.276120 2.124399 0.997779 28.113056 73.897226 0.720898 0.352890 -1.144160 0.029711 0.010613 -0.024295 0.039820 0.004046 0.004609 -0.020397 -0.014485 0.238088 -0.048828 -0.034253 0.083081 9.441229 7.721831 0.300453 1.191308 6.580853 -3.149791 14.021002 0.000003 182 O 7.083971 6.341527 4.107934 -0.556145 33.267721 0.51240516E+03 0.12120666E+05 8.122832 6.963698 0.743431 2.310506 0.994624 26.776032 68.880859 0.729618 0.354893 -1.147002 -0.016291 0.014157 0.011021 0.024234 0.015321 -0.029101 0.018044 0.018113 -0.261323 -0.096225 0.032765 0.063460 8.950290 7.228721 -2.081666 -1.965579 10.747245 2.466311 8.874903 -0.000001 183 O 6.170295 8.189930 3.328012 -0.562240 34.051604 0.50217353E+03 0.11861272E+05 8.294836 6.870952 0.400088 2.183095 0.996865 27.318338 71.050339 0.735559 0.352542 -1.144805 0.003634 -0.037396 0.016134 0.040890 -0.000572 0.004222 -0.035070 0.002125 0.181282 -0.043198 -0.029276 0.072473 9.349965 5.462788 -0.980683 0.480877 7.441315 -1.923435 15.145791 0.000005 184 O 11.189229 2.921222 7.790612 -0.235944 28.817674 0.32283349E+03 0.68192223E+04 7.542789 5.492769 0.521448 2.298639 0.999045 22.559776 55.256292 0.827398 0.350457 -1.147963 -0.100135 -0.087302 0.017772 0.134032 0.017251 0.074707 -0.037798 0.043808 0.371433 -0.109076 -0.047251 0.156327 9.397375 6.980081 0.160244 3.298657 5.416551 -2.434623 15.795491 -0.000000 185 O 6.161440 2.112460 3.925435 -0.551621 31.317639 0.46727837E+03 0.10829092E+05 7.816675 6.654924 0.795585 2.319290 0.996239 26.868808 68.990199 0.743615 0.355420 -1.143643 0.021511 -0.003340 0.012820 0.025263 -0.006057 -0.013787 -0.045787 -0.003002 -0.227366 -0.093507 0.038050 0.055457 8.620342 13.541595 -0.657463 0.819351 5.645134 0.436806 6.674297 0.000001 186 O 7.837806 1.365910 2.647947 -0.579007 35.405260 0.54145953E+03 0.13036450E+05 8.496390 7.138171 0.276120 2.124399 0.997779 28.113055 73.897221 0.720898 0.352890 -1.144160 -0.029711 0.010613 0.024295 0.039820 -0.004046 0.004609 0.020397 -0.014485 0.238087 -0.048828 -0.034253 0.083081 9.441228 7.721830 -0.300453 1.191307 6.580853 3.149792 14.021001 0.000003 187 O 10.437374 13.254027 13.108888 -0.556145 33.267717 0.51240509E+03 0.12120664E+05 8.122832 6.963697 0.743431 2.310506 0.994624 26.776030 68.880853 0.729618 0.354893 -1.147002 0.016291 0.014157 -0.011021 0.024234 -0.015321 -0.029101 -0.018044 0.018113 -0.261322 -0.096225 0.032765 0.063460 8.950289 7.228720 2.081666 -1.965579 10.747245 -2.466311 8.874902 -0.000000 188 O 11.351050 1.277430 13.888810 -0.562239 34.051604 0.50217355E+03 0.11861273E+05 8.294836 6.870951 0.400088 2.183095 0.996865 27.318339 71.050341 0.735559 0.352542 -1.144805 -0.003634 -0.037396 -0.016134 0.040890 0.000572 0.004222 0.035070 0.002125 0.181282 -0.043198 -0.029276 0.072473 9.349964 5.462788 0.980683 0.480877 7.441315 1.923435 15.145790 0.000005 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000301 The total net atomic charge of the unit cell is -0.000008 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= 71286 The rms potential error without charges in kcal/mol is= 4.37929 The rms potential error with partial charges in kcal/mol is= 0.97772 The RRMSE value at monopole order= 0.22326 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.98287 The RRMSE value at monopole order with cloud penetration is= 0.22444 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.80601 The RRMSE value at dipole order= 0.18405 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.81163 The RRMSE value at dipole order with cloud penetration= 0.18533 ****************************************************** 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.