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-0.108657 C 1.694135 -3.043021 18.591662 -0.156076 C 2.776270 -2.425033 22.155836 0.606594 C 0.853395 10.732640 11.683538 0.595729 C -1.708970 6.508435 10.817125 0.594268 C 11.432598 6.862482 0.333236 0.611860 O 7.681381 2.756439 17.742635 -1.032153 O 7.555527 5.940648 18.300153 -0.529563 O 5.918727 5.207086 16.920846 -0.568765 O 4.518918 2.507072 17.122816 -0.576736 O 5.165057 1.289314 18.904903 -0.533580 O 5.442893 12.161577 6.294680 -0.568905 O 7.612680 12.808111 6.238175 -0.520465 O 7.664306 -0.410176 18.257557 -0.570371 O 9.281547 0.229381 16.830438 -0.561430 O 10.874209 2.810827 17.202213 -0.501454 O 10.204339 4.332014 18.774797 -0.576441 O 6.937885 11.454682 0.233555 -0.513254 O 6.042104 13.523333 0.254129 -0.586132 O 6.491670 12.491018 3.254120 -1.032153 O 9.676577 12.597758 3.811638 -0.529563 O 9.064358 10.911811 2.432332 -0.568765 O 6.473640 9.318791 2.634302 -0.576736 O 5.211995 9.874384 4.416389 -0.533580 O 7.429316 1.686425 20.783195 -0.568905 O 7.915862 3.897591 20.726689 -0.520465 O 3.334736 12.243014 3.769042 -0.570371 O 3.854627 13.902597 2.341923 -0.561430 O 6.313027 15.679308 2.713699 -0.501454 O 7.879023 15.122180 4.286282 -0.576441 O 6.615258 3.125874 14.722069 -0.513254 O 8.743738 2.383368 14.742643 -0.586132 O 2.866800 -2.423117 25.722909 -1.032153 O -0.318107 -2.529857 25.165391 -0.529563 O 0.294112 -0.843910 26.544697 -0.568765 O 2.884830 0.749110 26.342727 -0.576736 O 4.146475 0.193517 24.560640 -0.533580 O 1.929154 8.381476 8.193834 -0.568905 O 1.442608 6.170310 8.250340 -0.520465 O 6.023734 -2.175113 25.207987 -0.570371 O 5.503843 -3.834696 26.635106 -0.561430 O 3.045443 -5.611407 26.263330 -0.501454 O 1.479447 -5.054279 24.690747 -0.576441 O 2.743212 6.942027 14.254960 -0.513254 O 0.614732 7.684533 14.234386 -0.586132 O 1.677089 7.311462 11.234394 -1.032153 O 1.802943 4.127253 10.676876 -0.529563 O 3.439743 4.860815 12.056183 -0.568765 O 4.839552 7.560829 11.854213 -0.576736 O 4.193413 8.778587 10.072126 -0.533580 O 3.915577 -2.093676 22.682349 -0.568905 O 1.745790 -2.740210 22.738854 -0.520465 O 1.694164 10.478077 10.719472 -0.570371 O 0.076923 9.838520 12.146591 -0.561430 O -1.515739 7.257074 11.774816 -0.501454 O -0.845869 5.735887 10.202232 -0.576441 O 2.420585 -1.386781 28.743474 -0.513254 O 3.316366 -3.455432 28.722900 -0.586132 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 8.282845 4.249449 18.840864 0.955425 87.703161 0.17159628E+04 0.53658095E+05 16.456450 13.801748 0.067660 1.895139 0.998750 45.363202 124.442413 0.470530 0.416286 -1.127846 0.016757 0.032998 0.036243 0.051800 0.048948 0.040819 0.072841 -0.080649 -0.022775 -0.065568 -0.055606 0.121174 20.922064 22.212233 -2.849978 2.383172 18.632190 -4.866703 21.921768 0.000000 2 Zn 6.233929 3.317270 16.607894 0.955730 84.860537 0.17189967E+04 0.53789726E+05 16.083020 13.787222 0.130905 1.911784 0.999273 45.425408 124.754264 0.472033 0.414677 -1.128666 -0.039681 0.017341 -0.021534 0.048363 -0.040650 0.076900 -0.030687 0.081764 -0.005696 -0.059982 -0.056516 0.116498 19.841965 18.667968 0.566832 -3.078795 18.063311 -1.436002 22.794618 -0.000000 3 Zn 7.103250 1.295199 18.897369 0.961968 85.973157 0.17027702E+04 0.53176594E+05 16.257484 13.764078 0.049395 1.891065 0.998711 45.310991 124.475913 0.470080 0.417224 -1.126498 -0.022703 -0.033947 0.022986 0.046863 0.039688 -0.036203 -0.085609 -0.073149 -0.007627 -0.071031 -0.052650 0.123681 19.994195 18.581840 -1.678519 -2.395149 19.475487 4.278301 21.925258 -0.000000 4 Zn 9.164085 2.191004 16.618616 0.968066 87.329780 0.16994400E+04 0.53034957E+05 16.441961 13.763292 0.051286 1.891393 0.998803 45.218415 124.088306 0.469548 0.417994 -1.126227 0.037907 -0.037056 -0.023832 0.058121 -0.043189 -0.077782 0.028772 0.074406 0.008275 -0.063116 -0.052972 0.116087 20.675864 22.341161 2.100255 5.625362 17.489788 0.861099 22.196642 0.000000 5 Zn 7.936833 13.199781 4.352350 0.955425 87.703194 0.17159635E+04 0.53658121E+05 16.456454 13.801751 0.067660 1.895139 0.998750 45.363202 124.442414 0.470530 0.416286 -1.127846 0.031688 0.019119 0.036243 0.051800 0.054294 0.069670 0.046023 0.065548 -0.022775 -0.065568 -0.055606 0.121174 20.922071 19.065897 -3.080092 -5.027583 21.778529 2.021844 21.921786 0.000000 6 Zn 7.156585 11.088330 2.119380 0.955730 84.860503 0.17189956E+04 0.53789683E+05 16.083014 13.787217 0.130905 1.911784 0.999273 45.425406 124.754252 0.472033 0.414677 -1.128666 0.020190 -0.038310 -0.021534 0.048363 -0.046165 -0.036214 0.074457 -0.069065 -0.005696 -0.059982 -0.056516 0.116498 19.841959 17.984046 0.516806 -1.207609 18.747219 -3.175333 22.794613 -0.000000 7 Zn 5.076492 11.807843 4.408855 0.961968 85.973174 0.17027700E+04 0.53176587E+05 16.257486 13.764078 0.049395 1.891065 0.998711 45.310990 124.475910 0.470080 0.417224 -1.126498 -0.032200 -0.025119 0.022986 0.046863 0.044587 -0.082740 -0.042351 0.060822 -0.007627 -0.071031 -0.052650 0.123681 19.994200 19.714935 -1.595649 4.441612 18.342388 -2.076706 21.925275 -0.000000 8 Zn 5.819593 13.928529 2.130101 0.968066 87.329795 0.16994397E+04 0.53034945E+05 16.441962 13.763291 0.051286 1.891393 0.998803 45.218417 124.088314 0.469548 0.417994 -1.126227 -0.039722 0.035103 -0.023832 0.058121 -0.048142 0.034369 -0.075476 -0.061046 0.008275 -0.063116 -0.052972 0.116087 20.675869 17.210020 1.724979 0.448487 22.620928 5.673192 22.196659 0.000000 9 Zn 1.421637 -3.131880 24.624679 0.955425 87.703194 0.17159635E+04 0.53658121E+05 16.456454 13.801751 0.067660 1.895139 0.998750 45.363202 124.442414 0.470530 0.416286 -1.127846 -0.031688 -0.019119 -0.036243 0.051800 0.054294 0.069670 0.046023 0.065548 -0.022775 -0.065568 -0.055606 0.121174 20.922071 19.065897 -3.080092 -5.027583 21.778529 2.021845 21.921786 0.000000 10 Zn 2.201885 -1.020429 26.857649 0.955730 84.860504 0.17189956E+04 0.53789684E+05 16.083015 13.787217 0.130905 1.911784 0.999273 45.425406 124.754253 0.472033 0.414677 -1.128666 -0.020190 0.038310 0.021534 0.048363 -0.046165 -0.036214 0.074457 -0.069065 -0.005696 -0.059982 -0.056516 0.116498 19.841959 17.984046 0.516806 -1.207609 18.747220 -3.175333 22.794613 -0.000000 11 Zn 4.281978 -1.739942 24.568174 0.961968 85.973175 0.17027700E+04 0.53176587E+05 16.257486 13.764078 0.049395 1.891065 0.998711 45.310990 124.475911 0.470080 0.417224 -1.126498 0.032200 0.025119 -0.022986 0.046863 0.044587 -0.082740 -0.042351 0.060822 -0.007627 -0.071031 -0.052650 0.123681 19.994200 19.714936 -1.595649 4.441612 18.342388 -2.076706 21.925275 -0.000000 12 Zn 3.538877 -3.860628 26.846928 0.968066 87.329794 0.16994397E+04 0.53034944E+05 16.441962 13.763291 0.051286 1.891393 0.998803 45.218416 124.088313 0.469548 0.417994 -1.126227 0.039722 -0.035103 0.023832 0.058121 -0.048142 0.034369 -0.075476 -0.061046 0.008275 -0.063116 -0.052972 0.116087 20.675870 17.210019 1.724979 0.448487 22.620929 5.673192 22.196660 0.000000 13 Zn 1.075625 5.818452 10.136165 0.955425 87.703163 0.17159628E+04 0.53658096E+05 16.456450 13.801748 0.067660 1.895139 0.998750 45.363202 124.442415 0.470530 0.416286 -1.127846 -0.016757 -0.032998 -0.036243 0.051800 0.048948 0.040819 0.072841 -0.080649 -0.022775 -0.065568 -0.055606 0.121174 20.922065 22.212234 -2.849979 2.383172 18.632191 -4.866703 21.921769 0.000000 14 Zn 3.124541 6.750631 12.369135 0.955730 84.860537 0.17189967E+04 0.53789726E+05 16.083020 13.787222 0.130905 1.911784 0.999273 45.425408 124.754263 0.472033 0.414677 -1.128666 0.039681 -0.017341 0.021534 0.048363 -0.040650 0.076900 -0.030687 0.081764 -0.005696 -0.059982 -0.056516 0.116498 19.841965 18.667967 0.566832 -3.078795 18.063311 -1.436002 22.794617 -0.000000 15 Zn 2.255220 8.772702 10.079660 0.961968 85.973158 0.17027702E+04 0.53176594E+05 16.257484 13.764078 0.049395 1.891065 0.998711 45.310991 124.475913 0.470080 0.417224 -1.126498 0.022703 0.033947 -0.022986 0.046863 0.039688 -0.036203 -0.085609 -0.073149 -0.007627 -0.071031 -0.052650 0.123681 19.994195 18.581840 -1.678519 -2.395149 19.475488 4.278301 21.925258 -0.000000 16 Zn 0.194385 7.876897 12.358413 0.968066 87.329778 0.16994400E+04 0.53034955E+05 16.441961 13.763292 0.051286 1.891393 0.998803 45.218414 124.088304 0.469548 0.417994 -1.126227 -0.037907 0.037056 0.023832 0.058121 -0.043189 -0.077782 0.028772 0.074406 0.008275 -0.063116 -0.052972 0.116087 20.675864 22.341161 2.100255 5.625362 17.489788 0.861099 22.196642 0.000000 17 H 3.283819 0.893581 20.382442 0.119680 1.027554 0.74806555E+01 0.72819004E+02 1.728855 1.633950 -1.096809 2.358109 0.996782 3.636545 10.416073 0.470145 1.338348 -0.695242 0.024694 -0.025291 0.018958 0.040111 -0.008361 0.003315 -0.013019 0.005948 0.016231 -0.016104 -0.001259 0.017363 1.796484 1.820066 -0.429250 0.095123 1.941535 -0.184678 1.627851 -0.000000 18 H 1.243729 1.358859 21.454592 0.114730 1.135466 0.84864437E+01 0.84225617E+02 1.776718 1.688748 -0.933568 2.432545 0.998481 3.458923 9.614029 0.489725 1.260188 -0.714418 -0.005824 -0.019810 0.032821 0.038776 -0.006439 -0.005201 -0.014774 0.003109 0.013990 -0.018791 0.003016 0.015775 1.853293 1.648511 -0.024346 -0.299787 1.652866 -0.302900 2.258503 -0.000000 19 H 0.168837 3.804766 18.426493 0.117834 1.208409 0.91614484E+01 0.92081278E+02 1.813422 1.726449 -0.870260 2.464622 0.998955 3.391775 9.287988 0.499487 1.220042 -0.724917 -0.023440 0.022884 -0.018849 0.037794 -0.009662 -0.000337 -0.011032 0.008530 0.018067 -0.017563 0.003375 0.014188 1.847672 2.069319 -0.318130 0.113604 1.785071 -0.270421 1.688627 -0.000000 20 H 2.201013 3.372667 17.377524 0.117117 1.193282 0.87538921E+01 0.87438003E+02 1.823454 1.703575 -1.057835 2.375724 0.997092 3.498116 9.711077 0.493235 1.243234 -0.717813 0.005834 0.017943 -0.038252 0.042652 -0.004860 0.000788 -0.013400 0.006633 0.030803 -0.016514 -0.001195 0.017708 1.930065 1.653409 0.064134 -0.367322 1.735535 -0.380199 2.401250 -0.000000 21 H 0.051218 2.865215 22.691911 0.118791 1.081115 0.81362377E+01 0.81500528E+02 1.830665 1.735072 -1.490433 2.171210 0.991625 3.965837 11.813542 0.440683 1.387530 -0.683765 0.030224 -0.005488 0.018277 0.035744 -0.005335 0.002992 -0.002398 0.017297 0.006018 -0.011339 0.000715 0.010624 1.908083 2.323819 -0.085005 0.251643 1.432295 -0.041490 1.968135 -0.000000 22 H -3.926759 3.618038 22.628162 0.116942 1.323092 0.10194991E+02 0.10505665E+03 1.901664 1.798422 -1.229756 2.287487 0.995762 3.576356 9.858588 0.499622 1.189674 -0.730805 -0.030698 0.002480 0.018129 0.035738 -0.001384 -0.006292 0.000026 0.023369 0.011255 -0.013649 -0.000165 0.013814 1.956849 2.426990 -0.164921 -0.146115 1.423462 0.025916 2.020095 -0.000000 23 H -1.965915 3.080015 19.116146 0.123584 1.234054 0.94438745E+01 0.95710763E+02 1.833202 1.745228 -1.164242 2.326743 0.995979 3.508921 9.671019 0.499701 1.209444 -0.725987 -0.000425 -0.002215 -0.036184 0.036254 -0.003822 -0.000341 0.001461 0.010773 0.041329 -0.013554 -0.000325 0.013879 1.874184 1.982098 0.018739 -0.010052 1.371102 0.027093 2.269353 -0.000000 24 H -0.711323 1.673800 24.630475 0.119279 1.142305 0.86629189E+01 0.86673576E+02 1.802866 1.721404 -1.007754 2.403042 0.997491 3.515182 9.904002 0.477256 1.282722 -0.709184 0.022232 -0.028916 -0.015361 0.039578 -0.014686 -0.002199 0.004915 -0.008941 0.014952 -0.017904 0.002405 0.015499 1.850552 1.774084 -0.319626 -0.305618 1.822540 0.149535 1.955032 -0.000000 25 H -0.850869 1.652925 26.939944 0.112721 1.096698 0.79397798E+01 0.78340974E+02 1.792043 1.671064 -1.258889 2.277393 0.994734 3.733620 10.718891 0.470670 1.318891 -0.698743 0.019546 -0.029330 0.018114 0.039629 -0.010289 0.004664 -0.002938 -0.001069 0.006284 -0.011502 -0.000622 0.012124 1.883644 1.636119 -0.289063 0.127533 2.040316 -0.445755 1.974496 -0.000000 26 H -3.257079 4.893002 26.876194 0.116482 1.237313 0.89695765E+01 0.88626521E+02 1.757891 1.641227 -0.996072 2.404829 0.998083 3.270799 8.545254 0.550450 1.126152 -0.748342 -0.023678 0.029838 0.016999 0.041712 -0.017815 -0.002118 0.000265 -0.008358 -0.001998 -0.018094 -0.000657 0.018752 1.808574 1.699010 -0.357076 -0.318220 1.785300 0.315225 1.941411 -0.000000 27 H -3.198701 4.893266 24.613088 0.111632 1.233879 0.91148711E+01 0.90406065E+02 1.753068 1.653977 -0.958787 2.416546 0.998280 3.291869 8.610916 0.548681 1.125484 -0.748607 -0.019305 0.026799 -0.013845 0.035813 -0.016348 -0.001510 -0.000614 -0.010105 0.013029 -0.019388 0.004433 0.014955 1.788543 1.646300 -0.318856 0.258631 1.783358 -0.306513 1.935971 -0.000001 28 H -4.058774 2.175192 18.536605 0.111939 1.221855 0.90029260E+01 0.89033266E+02 1.741379 1.643186 -0.940432 2.423789 0.998492 3.288022 8.592293 0.550702 1.124660 -0.748635 0.024139 -0.026019 -0.017165 0.039425 -0.009866 0.002875 0.015505 0.007075 0.003933 -0.020975 0.005025 0.015950 1.787240 2.250669 -0.343250 -0.063340 1.591987 0.176310 1.519065 0.000000 29 H 13.237777 2.304553 17.490535 0.125323 1.182007 0.85290145E+01 0.83265696E+02 1.712464 1.606013 -0.940637 2.437858 0.998516 3.193132 8.307532 0.553234 1.134045 -0.746617 -0.004506 -0.021713 -0.033010 0.039767 -0.006816 -0.000587 0.014613 -0.001553 0.016207 -0.015533 -0.002326 0.017859 1.760725 1.748416 0.124517 0.322140 1.541040 0.375053 1.992721 0.000001 30 H 12.108376 5.067057 20.246250 0.117571 1.239461 0.90258035E+01 0.89413161E+02 1.769117 1.653192 -0.985186 2.409672 0.998246 3.275405 8.597114 0.544501 1.135513 -0.746030 -0.027257 0.029228 0.016610 0.043280 -0.010875 -0.000508 0.015795 -0.001667 -0.002159 -0.018678 -0.001027 0.019705 1.833488 2.293869 -0.421456 -0.060930 1.693935 0.141030 1.512659 0.000000 31 H -5.220409 4.928033 21.292321 0.116935 1.205551 0.88691312E+01 0.87524528E+02 1.739213 1.641524 -0.961427 2.420358 0.998415 3.268026 8.576402 0.544769 1.139317 -0.745004 0.003622 0.022425 0.028784 0.036667 -0.007421 0.002019 0.015217 0.003359 -0.000610 -0.018431 0.002988 0.015443 1.773903 1.740313 0.053118 0.346209 1.592347 0.318745 1.989048 -0.000000 32 H 5.331107 6.915152 15.236122 0.114786 1.098332 0.79380580E+01 0.78266265E+02 1.792745 1.670881 -1.202532 2.305786 0.995543 3.679956 10.537398 0.471018 1.318888 -0.699221 -0.023385 -0.030902 -0.018788 0.043067 0.008652 0.009352 0.006016 -0.013634 0.006800 -0.014673 -0.002010 0.016683 1.883391 1.811469 0.429135 0.132108 2.178213 0.073065 1.660492 0.000000 33 H 5.319434 8.958064 14.140790 0.115131 1.209874 0.90529871E+01 0.91692090E+02 1.869443 1.753461 -1.273239 2.271456 0.994178 3.694670 10.515908 0.474826 1.273596 -0.709575 -0.022782 0.002342 -0.029292 0.037182 0.001185 0.011223 -0.005769 -0.005374 -0.008687 -0.014694 0.003855 0.010839 1.944426 1.725194 0.046731 0.400841 1.772020 -0.202507 2.336064 -0.000000 34 H 8.003875 10.365898 16.902301 0.113001 1.252791 0.92404830E+01 0.92057779E+02 1.779578 1.672006 -0.954328 2.417936 0.998389 3.303999 8.689998 0.541911 1.134521 -0.746368 0.025504 0.025138 0.016719 0.039521 0.010051 0.014893 -0.003417 -0.007435 0.005802 -0.020909 0.005631 0.015277 1.824371 1.676554 0.365578 0.208355 2.247651 0.094076 1.548908 0.000001 35 H 7.905770 8.342474 18.009224 0.118998 1.218324 0.88457705E+01 0.87111411E+02 1.742253 1.631556 -0.975119 2.415721 0.998293 3.247913 8.474898 0.551147 1.128495 -0.747856 0.021759 -0.002676 0.034642 0.040996 0.008740 0.014610 0.001485 0.000798 0.017849 -0.016629 -0.002238 0.018868 1.793927 1.631137 -0.083377 0.436313 1.666165 -0.259150 2.084480 0.000002 36 H 6.495199 10.435593 12.831028 0.116254 1.163521 0.86529719E+01 0.87118604E+02 1.860291 1.743001 -1.240238 2.289629 0.994642 3.736900 10.790423 0.462061 1.316622 -0.699969 -0.004466 -0.031231 -0.016978 0.035827 0.001361 0.001282 0.004582 -0.018464 0.009529 -0.010989 0.000324 0.010665 1.960786 1.397430 0.144411 0.049612 2.454217 0.357395 2.030711 -0.000000 37 H 6.975069 14.433214 12.833926 0.116508 1.372426 0.10823444E+02 0.11325699E+03 1.956750 1.860915 -1.255295 2.278127 0.995380 3.609987 10.040617 0.487851 1.199828 -0.728971 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6.024084 4.041702 10.141960 0.119279 1.142305 0.86629201E+01 0.86673591E+02 1.802866 1.721404 -1.007754 2.403041 0.997491 3.515182 9.904002 0.477256 1.282722 -0.709184 -0.030461 0.020064 -0.015361 0.039578 -0.013879 0.005062 -0.001835 0.013120 0.014952 -0.017904 0.002405 0.015499 1.850552 1.868785 -0.312699 0.171428 1.727838 -0.293897 1.955033 -0.000000 55 H 6.013443 3.901005 12.451429 0.112721 1.096697 0.79397724E+01 0.78340885E+02 1.792042 1.671063 -1.258888 2.277393 0.994734 3.733620 10.718891 0.470670 1.318891 -0.698743 -0.030677 0.017355 0.018114 0.039629 -0.010102 -0.003270 0.004437 0.004052 0.006284 -0.011502 -0.000622 0.012124 1.883643 2.080221 -0.256583 -0.453870 1.596213 0.094679 1.974495 -0.000000 56 H 9.420399 1.737537 12.387680 0.116482 1.237313 0.89695780E+01 0.88626540E+02 1.757891 1.641227 -0.996072 2.404829 0.998083 3.270799 8.545254 0.550450 1.126152 -0.748342 0.031485 -0.021438 0.016999 0.041712 -0.017018 0.000419 -0.002093 0.013453 -0.001998 -0.018094 -0.000657 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1.769117 1.653192 -0.985186 2.409672 0.998246 3.275405 8.597114 0.544501 1.135513 -0.746030 0.027257 -0.029228 -0.016610 0.043280 -0.010875 -0.000508 0.015795 -0.001667 -0.002159 -0.018678 -0.001027 0.019705 1.833488 2.293869 -0.421456 -0.060930 1.693935 0.141030 1.512659 0.000000 121 H 14.578879 5.139868 7.684708 0.116935 1.205550 0.88691291E+01 0.87524500E+02 1.739213 1.641524 -0.961427 2.420358 0.998415 3.268026 8.576401 0.544770 1.139317 -0.745004 -0.003622 -0.022425 -0.028784 0.036668 -0.007421 0.002019 0.015217 0.003359 -0.000610 -0.018431 0.002988 0.015443 1.773902 1.740312 0.053118 0.346209 1.592347 0.318745 1.989048 -0.000000 122 H 4.027363 3.152749 13.740907 0.114786 1.098332 0.79380574E+01 0.78266260E+02 1.792745 1.670881 -1.202532 2.305786 0.995543 3.679956 10.537399 0.471018 1.318888 -0.699221 0.023385 0.030902 0.018788 0.043067 0.008652 0.009352 0.006016 -0.013634 0.006800 -0.014673 -0.002010 0.016683 1.883391 1.811469 0.429135 0.132108 2.178213 0.073065 1.660492 0.000000 123 H 4.039036 1.109837 14.836239 0.115131 1.209874 0.90529868E+01 0.91692087E+02 1.869443 1.753461 -1.273239 2.271456 0.994178 3.694670 10.515909 0.474826 1.273596 -0.709575 0.022782 -0.002342 0.029292 0.037182 0.001185 0.011223 -0.005769 -0.005374 -0.008687 -0.014694 0.003855 0.010839 1.944426 1.725194 0.046731 0.400841 1.772020 -0.202507 2.336064 -0.000000 124 H 1.354595 -0.297997 12.074728 0.113001 1.252790 0.92404798E+01 0.92057743E+02 1.779578 1.672006 -0.954328 2.417936 0.998389 3.303998 8.689996 0.541911 1.134521 -0.746368 -0.025504 -0.025138 -0.016719 0.039521 0.010051 0.014893 -0.003417 -0.007435 0.005802 -0.020908 0.005631 0.015277 1.824371 1.676555 0.365578 0.208355 2.247651 0.094076 1.548908 0.000001 125 H 1.452700 1.725427 10.967805 0.118998 1.218324 0.88457695E+01 0.87111397E+02 1.742253 1.631556 -0.975119 2.415721 0.998293 3.247913 8.474897 0.551147 1.128495 -0.747856 -0.021759 0.002676 -0.034642 0.040996 0.008740 0.014610 0.001485 0.000798 0.017849 -0.016629 -0.002238 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H 4.546897 -1.412413 20.353465 0.118202 1.171562 0.86907921E+01 0.86575123E+02 1.799987 1.697252 -0.959835 2.423645 0.998055 3.440850 9.512082 0.494661 1.242981 -0.718478 0.034331 0.018136 0.017934 0.042769 0.013358 0.003055 0.003490 0.019592 -0.005766 -0.015828 -0.002610 0.018439 1.849020 1.916350 0.289890 0.261082 1.716711 0.177937 1.913999 -0.000000 135 H 1.076729 -3.407041 20.547611 0.116866 1.241682 0.91150564E+01 0.90542157E+02 1.768176 1.659153 -1.037402 2.382004 0.997926 3.314574 8.718757 0.544465 1.132517 -0.746338 -0.032674 -0.017098 0.021247 0.042560 0.015521 -0.001807 -0.003416 0.018181 -0.005284 -0.017385 -0.001991 0.019376 1.820433 1.820362 0.295418 -0.375141 1.615413 -0.220962 2.025525 -0.000000 136 H 0.973393 -3.484855 18.159904 0.116762 1.246389 0.92974123E+01 0.92755361E+02 1.772161 1.677770 -0.979055 2.409634 0.998239 3.295872 8.671087 0.540748 1.135361 -0.746326 -0.029377 -0.017368 -0.015514 0.037488 0.015948 0.000207 -0.000982 0.016592 0.013642 -0.020287 0.004573 0.015713 1.788887 1.873807 0.342809 0.249193 1.647700 0.242159 1.845152 -0.000001 137 C 4.304096 1.932831 18.272914 0.591056 24.626289 0.26354933E+03 0.55161418E+04 7.776037 5.731999 0.056236 2.066301 0.999548 22.539250 62.942362 0.625967 0.467500 -1.024696 0.057619 -0.012899 -0.030020 0.066239 0.029397 0.033566 0.043680 -0.130869 0.016017 -0.082265 -0.014779 0.097044 9.832901 13.239078 -1.444450 -3.459245 6.336085 -1.791607 9.923539 -0.000000 138 C 2.932917 2.121263 18.826376 -0.043236 37.096556 0.43835353E+03 0.10259824E+05 9.629022 6.940424 0.061324 2.022883 0.999291 27.372347 76.860861 0.635056 0.412077 -1.073975 -0.052336 0.011843 0.011250 0.054826 0.001478 -0.004037 -0.000064 0.001643 0.021536 -0.005692 -0.002943 0.008635 12.629065 17.390394 -2.817640 -5.839211 8.111089 -1.716411 12.385712 -0.000000 139 C 2.664203 1.502803 19.999945 -0.094068 33.869441 0.43892828E+03 0.10389575E+05 9.244767 7.089762 -0.043146 1.962339 0.999622 29.422382 86.103342 0.602561 0.429439 -1.051398 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0.998830 27.339917 69.843962 0.769516 0.341208 -1.158333 0.012643 0.006928 0.023974 0.027975 -0.012953 0.067121 -0.017443 0.015753 -0.096850 -0.077569 0.002615 0.074954 10.422514 9.474211 -1.981351 5.054314 6.263885 -2.729323 15.529445 0.000000 392 O 1.677089 7.311462 11.234394 -1.032153 56.704938 0.12880806E+04 0.38274205E+05 11.113709 10.508316 -0.051943 1.905512 0.997920 37.445549 107.128671 0.641193 0.321480 -1.178507 0.006715 0.008718 -0.006562 0.012813 -0.002614 0.001057 0.004013 0.001140 -0.012466 -0.006741 0.001568 0.005173 12.534013 12.863567 -0.043417 0.162650 11.746337 -0.605564 12.992134 0.000001 393 O 1.802943 4.127253 10.676876 -0.529563 31.694838 0.41903011E+03 0.94428772E+04 7.855362 6.187987 0.553852 2.246726 0.998313 26.146978 66.042186 0.793163 0.342677 -1.154993 0.018980 -0.018799 0.002756 0.026856 -0.042277 0.015994 -0.006572 0.077676 0.103561 -0.074670 0.019821 0.054849 9.947841 8.749604 -3.631919 4.369137 10.782036 -4.763318 10.311881 0.000001 394 O 3.439743 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-0.024835 0.012827 0.008669 0.029265 -0.046726 -0.027406 0.020893 0.072822 0.118079 -0.079335 0.005931 0.073404 10.316466 8.670981 -3.511854 -4.179503 11.892723 5.051735 10.385694 0.000000 400 O 0.076923 9.838520 12.146591 -0.561430 33.779251 0.46991947E+03 0.10902365E+05 8.211942 6.595472 0.470154 2.203541 0.998464 27.038121 69.394969 0.760518 0.347136 -1.150753 0.004456 0.025811 -0.015283 0.030326 0.041022 0.024781 -0.053178 0.006578 -0.048564 -0.082187 0.024777 0.057410 9.856453 7.338864 3.419376 -0.789288 16.412463 -0.590655 5.818033 0.000000 401 O -1.515739 7.257074 11.774816 -0.501454 30.358434 0.39509223E+03 0.87833990E+04 7.672030 6.026741 0.584044 2.268677 0.998371 25.637660 64.556049 0.799179 0.344745 -1.151952 -0.018878 -0.009005 -0.008015 0.022399 0.038131 0.010022 0.000667 -0.082395 0.099169 -0.073440 0.031572 0.041868 9.800753 12.528552 3.222556 5.179903 6.944313 3.261185 9.929395 0.000001 402 O -0.845869 5.735887 10.202232 -0.576441 34.813912 0.48642556E+03 0.11368240E+05 8.373986 6.680327 0.566710 2.229810 0.998615 27.302794 70.031085 0.761761 0.344041 -1.154843 -0.027149 -0.008269 -0.001749 0.028434 -0.042191 -0.060511 0.000725 -0.019010 -0.063139 -0.079223 0.005588 0.073635 10.589829 19.012329 -2.933632 -0.517716 6.558145 0.721292 6.199013 0.000001 403 O 2.420585 -1.386781 28.743474 -0.513254 34.337404 0.46904917E+03 0.10869263E+05 8.325709 6.626676 0.525700 2.252612 0.996728 25.939425 66.378486 0.752870 0.351079 -1.148339 0.004791 -0.007176 0.019572 0.021390 0.015443 0.021084 -0.042625 0.014752 -0.123225 -0.071256 0.032215 0.039041 10.310665 5.846337 -1.437068 1.517621 9.735759 -4.598714 15.349900 -0.000000 404 O 3.316366 -3.455432 28.722900 -0.586132 35.291797 0.48465814E+03 0.11305882E+05 8.410970 6.640668 0.599155 2.236768 0.998830 27.339919 69.843969 0.769516 0.341208 -1.158333 0.005987 0.013115 0.023974 0.027975 -0.013961 -0.022292 0.065670 -0.011816 -0.096849 -0.077569 0.002615 0.074954 10.422518 6.569239 -2.193806 -3.090719 9.168857 4.841773 15.529457 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000004 The total net atomic charge of the unit cell is -0.000004 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= 1317158 The rms potential error without charges in kcal/mol is= 2.94556 The rms potential error with partial charges in kcal/mol is= 0.65521 The RRMSE value at monopole order= 0.22244 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.66990 The RRMSE value at monopole order with cloud penetration is= 0.22743 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.22215 The RRMSE value at dipole order= 0.07542 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.22033 The RRMSE value at dipole order with cloud penetration= 0.07480 ****************************************************** 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.