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0.574202 C 2.377293 8.799642 9.005939 -0.042001 C 1.719069 8.273799 7.978441 -0.090790 C 0.369507 9.397196 9.203511 0.104930 C -0.663793 8.356541 7.220359 0.156745 C -0.700560 7.163273 6.553940 -0.131141 C 16.623016 6.878289 5.725872 -0.181136 C -1.678717 9.261148 7.023406 -0.149143 C 15.635666 8.970648 6.234976 -0.186644 C 15.620962 7.779218 5.604480 0.264592 C 14.514116 7.354504 3.527806 0.267796 C 5.460607 -1.914142 28.247223 -0.028873 C 5.944160 -1.612612 29.490254 -0.124692 C 4.015438 -2.377483 29.624653 0.093359 C 14.324750 7.255230 0.802675 0.145953 C 13.508396 6.464616 1.557660 -0.163555 C 13.583774 6.521607 2.912174 -0.180394 C 15.240384 8.100997 1.414591 -0.147456 C 15.337825 8.124893 2.762911 -0.185714 C -0.167386 12.434606 10.774797 0.567438 C -1.445236 13.195798 10.999620 -0.012372 C -1.923277 14.039733 10.029721 -0.111849 C 15.275266 14.694285 10.223577 -0.120119 C -2.160468 13.006414 12.149749 -0.121726 C -3.375804 13.648095 12.329360 -0.117839 C 14.519584 14.508578 11.362558 -0.021460 C 13.206833 -3.201107 11.550220 0.570523 N 4.261908 6.124451 5.709150 -0.268541 N 5.144445 5.021265 7.375815 0.034557 N 6.927877 -0.377001 18.107877 -0.246386 N 6.560158 0.408103 16.087564 0.050101 N 4.931159 12.261798 5.709150 -0.270843 N 4.048607 13.364968 7.375815 0.032550 N 2.265110 0.376837 18.107877 -0.247657 N 2.632846 -0.408249 16.087564 0.050398 N 1.527805 0.334535 21.192849 -0.268597 N 0.424621 -0.548015 22.859515 0.038872 N 4.219632 6.861755 2.624177 -0.244514 N 5.004736 7.229490 0.603864 0.046742 N 7.665153 -0.334726 21.192849 -0.267054 N 8.768322 0.547808 22.859515 0.037000 N 4.973462 11.524521 2.624177 -0.247524 N 4.188377 11.156804 0.603864 0.050236 N 14.124303 15.317601 5.709150 -0.268597 N 13.241755 14.214415 7.375815 0.038872 N 11.458245 8.816149 18.107877 -0.244514 N 11.825979 9.601253 16.087564 0.046742 N 13.455063 3.068648 5.709150 -0.267054 N 14.337596 4.171818 7.375815 0.037000 N -2.265291 9.569987 18.107877 -0.247524 N -2.633006 8.784901 16.087564 0.050236 N -1.528014 9.527685 21.192849 -0.270843 N -0.424842 8.645135 22.859515 0.032550 N 14.166604 16.054905 2.624177 -0.247657 N 13.381518 16.422640 0.603864 0.050398 N 10.720940 8.858424 21.192849 -0.268541 N 9.617753 9.740958 22.859515 0.034557 N 13.412790 2.331371 2.624177 -0.246386 N 14.197895 1.963654 0.603864 0.050101 N -4.931309 -6.124591 25.258249 -0.268597 N -4.048761 -5.021405 23.591584 0.038872 N -2.265251 0.376861 12.859522 -0.244514 N -2.632985 -0.408243 14.879835 0.046742 N -4.262069 6.124362 25.258249 -0.267054 N -5.144602 5.021192 23.591584 0.037000 N 11.458285 -0.376977 12.859522 -0.247524 N 11.826000 0.408109 14.879835 0.050236 N 10.721008 -0.334675 9.774550 -0.270843 N 9.617836 0.547875 8.107884 0.032550 N -4.973610 -6.861895 28.343222 -0.247657 N -4.188524 -7.229630 30.363535 0.050398 N -1.527946 0.334586 9.774550 -0.268541 N -0.424759 -0.547948 8.107884 0.034557 N -4.219796 6.861639 28.343222 -0.246386 N -5.004901 7.229356 30.363535 0.050101 N 4.931086 3.068559 25.258249 -0.268541 N 4.048549 4.171745 23.591584 0.034557 N 2.265117 9.570011 12.859522 -0.246386 N 2.632836 8.784907 14.879835 0.050101 N 4.261835 -3.068788 25.258249 -0.270843 N 5.144387 -4.171958 23.591584 0.032550 N 6.927884 8.816173 12.859522 -0.247657 N 6.560148 9.601259 14.879835 0.050398 N 7.665189 8.858475 9.774550 -0.268597 N 8.768373 9.741025 8.107884 0.038872 N 4.973362 2.331255 28.343222 -0.244514 N 4.188258 1.963520 30.363535 0.046742 N 1.527841 9.527736 9.774550 -0.267054 N 0.424672 8.645202 8.107884 0.037000 N 4.219532 -2.331511 28.343222 -0.247524 N 5.004617 -1.963794 30.363535 0.050236 O 2.051886 4.868675 3.753868 -0.556063 O 1.307231 4.953243 5.833639 -0.578996 O 17.227920 17.086375 2.963580 -0.577607 O 16.128442 -0.926691 4.802424 -0.577744 O 6.398383 0.689438 10.579083 -0.250726 O 7.141198 13.517591 3.753868 -0.557056 O 7.885834 13.433004 5.833639 -0.578559 O 10.351471 1.299898 2.963580 -0.580657 O 11.450964 0.926648 4.802424 -0.578860 O 2.794671 -0.689534 10.579083 -0.251472 O 0.272026 2.544577 19.237568 -0.555669 O 0.356592 3.289213 21.317338 -0.577903 O 12.489720 5.754829 18.447280 -0.579981 O -5.523348 6.854321 20.286124 -0.578675 O -3.907203 -1.801975 26.062782 -0.249824 O 8.920950 -2.544751 19.237568 -0.555410 O 8.836365 -3.289405 21.317338 -0.577640 O -3.296769 12.631305 18.447280 -0.578571 O -3.670017 11.531796 20.286124 -0.577155 O -5.286182 1.801740 26.062782 -0.252694 O 16.334347 14.061825 3.753868 -0.555669 O -1.307317 14.146393 5.833639 -0.577903 O 1.158310 7.893225 2.963580 -0.579981 O 2.257802 8.266459 4.802424 -0.578675 O 11.987803 9.882588 10.579083 -0.249824 O 11.245037 4.324441 3.753868 -0.555410 O 10.500382 4.239854 5.833639 -0.577640 O 8.034781 10.493048 2.963580 -0.578571 O 6.935273 10.119798 4.802424 -0.577155 O -2.794780 8.503616 10.579083 -0.252694 O -0.272225 11.737727 19.237568 -0.557056 O -0.356780 -5.903937 21.317338 -0.578559 O 5.896409 -3.438321 18.447280 -0.580657 O 5.523157 -2.338829 20.286124 -0.578860 O 3.906958 7.391175 26.062782 -0.251472 O 9.465169 6.648399 19.237568 -0.556063 O 9.549738 5.903745 21.317338 -0.578996 O 3.296574 3.438155 18.447280 -0.577607 O 3.669810 2.338646 20.286124 -0.577744 O 5.285956 -7.391410 26.062782 -0.250726 O -7.141353 -4.868815 27.213531 -0.555669 O 10.500311 -4.953383 25.133760 -0.577903 O 8.034684 1.299785 28.003819 -0.579981 O 6.935192 0.926551 26.164975 -0.578675 O -2.794809 -0.689578 20.388316 -0.249824 O -2.052043 4.868569 27.213531 -0.555410 O -1.307388 4.953156 25.133760 -0.577640 O 1.158213 -1.300038 28.003819 -0.578571 O 2.257721 -0.926788 26.164975 -0.577155 O 11.987774 0.689394 20.388316 -0.252694 O 9.465219 -2.544717 11.729831 -0.557056 O 9.549774 15.096947 9.650061 -0.578559 O 3.296585 12.631331 12.520119 -0.580657 O 3.669837 11.531839 10.681275 -0.578860 O 5.286036 1.801835 4.904617 -0.251472 O -0.272175 2.544611 11.729831 -0.556063 O -0.356744 3.289265 9.650061 -0.578996 O 5.896420 5.754855 12.520119 -0.577607 O 5.523184 6.854364 10.681275 -0.577744 O 3.907038 16.584420 4.904617 -0.250726 O 7.141108 4.324335 27.213531 -0.556063 O 7.885763 4.239767 25.133760 -0.578996 O -8.034926 -7.893365 28.003819 -0.577607 O -6.935448 10.119701 26.164975 -0.577744 O 2.794611 8.503572 20.388316 -0.250726 O 2.051796 -4.324581 27.213531 -0.557056 O 1.307160 -4.239994 25.133760 -0.578559 O -1.158477 7.893112 28.003819 -0.580657 O -2.257970 8.266362 26.164975 -0.578860 O 6.398323 9.882544 20.388316 -0.251472 O 8.920968 6.648433 11.729831 -0.555669 O 8.836402 5.903797 9.650061 -0.577903 O -3.296726 3.438181 12.520119 -0.579981 O 14.716342 2.338689 10.681275 -0.578675 O 13.100197 10.994985 4.904617 -0.249824 O 0.272044 11.737761 11.729831 -0.555410 O 0.356629 12.482415 9.650061 -0.577640 O 12.489763 -3.438295 12.520119 -0.578571 O 12.863011 -2.338786 10.681275 -0.577155 O 14.479176 7.391270 4.904617 -0.252694 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 2.976528 6.529692 4.168212 0.779856 102.733047 0.20989542E+04 0.68696742E+05 17.877319 14.939420 0.425602 1.976459 0.997608 48.314416 133.502479 0.469329 0.398745 -1.145492 -0.080989 0.012013 -0.002055 0.081901 0.026672 0.015550 0.031724 -0.029289 -0.111567 -0.049928 -0.011666 0.061594 21.066780 20.037023 -1.875290 -2.631006 24.378403 -4.476138 18.784913 -0.000001 2 Zn 6.216552 11.856571 4.168212 0.780743 102.592969 0.20951098E+04 0.68536816E+05 17.859750 14.924338 0.426269 1.976936 0.997595 48.273867 133.340224 0.469650 0.398671 -1.145590 0.080806 -0.012349 -0.002148 0.081772 0.027949 -0.014925 -0.031698 -0.029555 -0.110969 -0.049532 -0.012827 0.062358 21.046565 20.017789 -1.870825 2.634110 24.346391 4.474616 18.775517 -0.000001 3 Zn 1.933044 1.619928 19.651911 0.781042 102.679832 0.20972950E+04 0.68630567E+05 17.873887 14.935788 0.420885 1.975252 0.997603 48.291448 133.438288 0.469267 0.398867 -1.145376 0.012588 0.081443 -0.002045 0.082435 -0.027595 0.031940 -0.015990 0.030797 -0.111396 -0.049970 -0.012906 0.062877 21.063931 24.368005 1.872107 -4.479743 20.034542 2.638487 18.789246 -0.000001 4 Zn 7.259928 -1.620106 19.651911 0.778937 102.708814 0.20983784E+04 0.68668797E+05 17.870102 14.933930 0.431552 1.978033 0.997557 48.311146 133.456756 0.469607 0.398562 -1.145697 -0.011906 -0.081352 -0.001668 0.082235 -0.026173 -0.030958 0.015489 0.028298 -0.114339 -0.050302 -0.010560 0.060862 21.058035 24.361710 1.871128 4.477165 20.029889 -2.639709 18.782505 -0.000001 5 Zn 15.409696 15.722842 4.168212 0.781042 102.679832 0.20972951E+04 0.68630574E+05 17.873888 14.935789 0.420885 1.975252 0.997603 48.291448 133.438289 0.469267 0.398867 -1.145376 0.081443 0.012588 -0.002045 0.082435 -0.027595 -0.015990 0.031940 -0.030797 -0.111396 -0.049970 -0.012906 0.062877 21.063931 20.034528 1.872111 2.638485 24.368026 -4.479731 18.789238 -0.000001 6 Zn 12.169685 2.663421 4.168212 0.778937 102.708801 0.20983786E+04 0.68668808E+05 17.870101 14.933931 0.431552 1.978033 0.997557 48.311146 133.456755 0.469607 0.398562 -1.145697 -0.081352 -0.011906 -0.001668 0.082235 -0.026173 0.015489 -0.030958 -0.028298 -0.114339 -0.050302 -0.010560 0.060862 21.058030 20.029873 1.871114 -2.639706 24.361703 4.477167 18.782513 -0.000001 7 Zn -1.933243 10.813078 19.651911 0.780743 102.592975 0.20951096E+04 0.68536810E+05 17.859751 14.924337 0.426269 1.976936 0.997595 48.273867 133.340225 0.469650 0.398671 -1.145590 -0.012349 0.080806 -0.002148 0.081772 0.027949 -0.031698 -0.014925 0.029555 -0.110969 -0.049532 -0.012827 0.062358 21.046568 24.346401 -1.870813 4.474608 20.017793 2.634128 18.775510 -0.000001 8 Zn 11.126184 7.573044 19.651911 0.779856 102.733051 0.20989541E+04 0.68696735E+05 17.877319 14.939419 0.425602 1.976459 0.997608 48.314416 133.502478 0.469329 0.398745 -1.145492 0.012014 -0.080989 -0.002055 0.081901 0.026672 0.031724 0.015550 0.029289 -0.111567 -0.049928 -0.011666 0.061594 21.066781 24.378413 -1.875279 -4.476135 20.037024 -2.631025 18.784907 -0.000001 9 Zn -6.216702 -6.529832 26.799187 0.781042 102.679834 0.20972952E+04 0.68630576E+05 17.873887 14.935788 0.420885 1.975252 0.997603 48.291449 133.438290 0.469267 0.398867 -1.145376 -0.081443 -0.012588 0.002045 0.082435 -0.027595 -0.015990 0.031940 -0.030797 -0.111396 -0.049970 -0.012906 0.062877 21.063931 20.034528 1.872111 2.638485 24.368026 -4.479731 18.789238 -0.000001 10 Zn -2.976691 6.529589 26.799187 0.778937 102.708801 0.20983786E+04 0.68668808E+05 17.870101 14.933932 0.431552 1.978033 0.997557 48.311146 133.456756 0.469607 0.398562 -1.145697 0.081352 0.011906 0.001668 0.082235 -0.026173 0.015489 -0.030958 -0.028298 -0.114339 -0.050302 -0.010560 0.060862 21.058030 20.029873 1.871113 -2.639706 24.361703 4.477167 18.782512 -0.000001 11 Zn 11.126237 -1.620068 11.315488 0.780743 102.592975 0.20951097E+04 0.68536811E+05 17.859751 14.924338 0.426269 1.976936 0.997595 48.273867 133.340226 0.469650 0.398671 -1.145590 0.012349 -0.080806 0.002148 0.081772 0.027949 -0.031698 -0.014925 0.029555 -0.110969 -0.049532 -0.012827 0.062358 21.046568 24.346401 -1.870813 4.474608 20.017793 2.634128 18.775510 -0.000001 12 Zn -1.933190 1.619966 11.315488 0.779856 102.733051 0.20989541E+04 0.68696736E+05 17.877319 14.939419 0.425602 1.976459 0.997608 48.314416 133.502478 0.469329 0.398745 -1.145492 -0.012014 0.080989 0.002055 0.081901 0.026672 0.031724 0.015550 0.029289 -0.111567 -0.049928 -0.011667 0.061594 21.066781 24.378413 -1.875279 -4.476135 20.037024 -2.631025 18.784907 -0.000001 13 Zn 6.216466 2.663318 26.799187 0.779856 102.733048 0.20989543E+04 0.68696743E+05 17.877319 14.939420 0.425602 1.976459 0.997608 48.314416 133.502480 0.469329 0.398745 -1.145492 0.080989 -0.012013 0.002055 0.081901 0.026672 0.015550 0.031724 -0.029290 -0.111567 -0.049928 -0.011666 0.061594 21.066780 20.037023 -1.875290 -2.631006 24.378404 -4.476138 18.784913 -0.000001 14 Zn 2.976442 -2.663561 26.799187 0.780743 102.592965 0.20951097E+04 0.68536814E+05 17.859750 14.924338 0.426269 1.976936 0.997595 48.273866 133.340221 0.469650 0.398671 -1.145590 -0.080806 0.012349 0.002148 0.081772 0.027949 -0.014925 -0.031698 -0.029555 -0.110969 -0.049532 -0.012827 0.062358 21.046565 20.017789 -1.870825 2.634110 24.346390 4.474616 18.775516 -0.000001 15 Zn 7.259950 7.573082 11.315488 0.781042 102.679832 0.20972949E+04 0.68630567E+05 17.873887 14.935788 0.420885 1.975252 0.997603 48.291448 133.438288 0.469267 0.398867 -1.145376 -0.012588 -0.081443 0.002045 0.082435 -0.027595 0.031940 -0.015990 0.030797 -0.111396 -0.049970 -0.012906 0.062877 21.063931 24.368005 1.872107 -4.479743 20.034541 2.638487 18.789245 -0.000001 16 Zn 1.933066 10.813116 11.315488 0.778937 102.708810 0.20983783E+04 0.68668795E+05 17.870102 14.933930 0.431552 1.978033 0.997557 48.311145 133.456753 0.469607 0.398562 -1.145697 0.011906 0.081352 0.001668 0.082235 -0.026173 -0.030958 0.015489 0.028298 -0.114339 -0.050302 -0.010560 0.060862 21.058034 24.361709 1.871128 4.477165 20.029889 -2.639709 18.782504 -0.000001 17 H 5.107672 7.900565 6.304962 0.116938 1.026270 0.69785899E+01 0.66925790E+02 1.746581 1.593276 -1.031729 2.393669 0.996715 3.597310 10.309271 0.468203 1.364099 -0.690244 0.006697 0.042327 -0.009705 0.043939 0.004237 0.013786 -0.004022 -0.023345 0.000026 -0.021798 0.008876 0.012921 1.851168 1.516383 0.127253 -0.043649 2.548151 -0.257853 1.488970 0.000001 18 H 6.050883 6.685222 8.200167 0.136856 0.981620 0.68857004E+01 0.66440540E+02 1.747860 1.622793 -1.375557 2.237715 0.993211 3.789554 11.235861 0.442600 1.434199 -0.675224 0.026074 0.022672 0.029631 0.045517 0.008548 0.013067 0.000883 -0.015165 -0.010382 -0.018997 0.003143 0.015854 1.805122 1.761823 0.268616 0.395184 1.670936 0.259017 1.982607 0.000001 19 H 3.997147 4.168147 5.951934 0.094308 1.149452 0.84288228E+01 0.84832808E+02 1.879916 1.747120 -1.302470 2.249680 0.993467 3.937936 11.602290 0.448125 1.358031 -0.690265 -0.028229 -0.041069 -0.022845 0.054821 0.013643 0.014696 0.001844 -0.019756 0.004360 -0.023918 0.003264 0.020654 1.935253 1.695856 0.326518 0.229993 2.368231 0.354708 1.741672 0.000000 20 H 7.255186 4.598374 8.819515 0.135783 0.948300 0.67193086E+01 0.64274673E+02 1.696463 1.592265 -1.260402 2.288843 0.994890 3.695309 10.817969 0.452536 1.414939 -0.679250 0.026989 0.027244 -0.002632 0.038439 0.003525 -0.000379 -0.011649 -0.000344 -0.005125 -0.012403 0.000276 0.012127 1.757001 1.896178 0.482768 0.037886 1.975076 -0.071889 1.399748 0.000001 21 H 7.731388 2.805703 10.237822 0.138793 1.000820 0.74604759E+01 0.72042853E+02 1.667511 1.611727 -0.833369 2.499253 0.999313 3.324135 9.258523 0.485774 1.305713 -0.704699 0.032165 0.004383 0.018616 0.037421 0.003394 0.010889 -0.005930 0.008906 -0.012961 -0.014774 0.001440 0.013334 1.680775 2.051004 0.007833 0.341410 1.447887 -0.067975 1.543434 0.000001 22 H 3.679057 2.963835 8.039137 0.121215 0.937242 0.68575005E+01 0.65059677E+02 1.608061 1.553231 -0.792650 2.506283 0.999290 3.411748 9.523764 0.489353 1.319281 -0.700502 -0.037860 -0.001020 -0.012257 0.039807 0.005456 0.010009 -0.006649 0.009653 -0.026033 -0.017301 0.003225 0.014076 1.626662 1.912948 -0.012615 0.294075 1.453317 -0.066255 1.513722 0.000001 23 H 4.203064 1.130715 9.352154 0.130186 0.975348 0.68799138E+01 0.65986069E+02 1.708647 1.595026 -1.195356 2.313986 0.996103 3.675147 10.659551 0.460525 1.386703 -0.684903 -0.023789 -0.022431 0.000996 0.032712 0.001693 0.009899 -0.003904 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0.033240 0.018418 0.036823 0.045964 -0.042463 -0.053664 -0.009481 0.063145 10.105068 10.376128 4.610082 2.061259 11.372337 1.464335 8.566738 0.000000 854 O 6.398323 9.882544 20.388316 -0.251472 32.461493 0.39505487E+03 0.87907340E+04 8.198501 6.156452 0.297298 2.217315 0.997817 23.284714 58.841419 0.765074 0.359778 -1.138639 -0.042359 0.118945 -0.068096 0.143455 -0.034959 -0.043802 0.080505 -0.085209 0.275416 -0.102660 -0.047936 0.150596 9.946968 5.359383 -1.139983 -1.436836 9.034042 4.806136 15.447478 -0.000000 855 O 8.920968 6.648433 11.729831 -0.555669 35.102826 0.52212338E+03 0.12481690E+05 8.535114 7.073229 0.292070 2.149731 0.995940 27.486666 72.458407 0.713037 0.359330 -1.136758 -0.010775 -0.021117 -0.035788 0.042928 -0.007883 -0.039006 0.028355 -0.014341 -0.080312 -0.057734 0.007035 0.050699 9.550594 11.172194 -3.750176 -1.740057 9.547377 3.063172 7.932210 -0.000001 856 O 8.836402 5.903797 9.650061 -0.577903 33.052013 0.53641713E+03 0.12820986E+05 8.008605 7.082371 0.974460 2.359251 0.998801 27.468844 70.781829 0.730805 0.350660 -1.151685 0.001356 -0.012779 0.020317 0.024040 0.080906 0.037747 -0.026175 -0.037716 0.083287 -0.111996 0.042500 0.069496 8.557422 9.227873 0.192427 3.218250 6.837154 0.651246 9.607239 0.000000 857 O -3.296726 3.438181 12.520119 -0.579981 28.507553 0.48095353E+03 0.11249096E+05 7.257457 6.721399 0.750262 2.272720 0.998997 27.920889 72.493154 0.743437 0.352247 -1.143925 0.005365 -0.005575 -0.030713 0.031672 0.058572 0.032462 -0.042220 0.021626 0.035317 -0.092592 0.038686 0.053906 7.391633 8.231665 -0.702354 2.255339 6.176126 0.148801 7.767110 -0.000001 858 O 14.716342 2.338689 10.681275 -0.578675 37.802451 0.60836516E+03 0.15079906E+05 8.950009 7.629786 0.284893 2.137890 0.995415 28.145718 75.062791 0.688621 0.358832 -1.139416 0.014246 0.025487 0.031986 0.043309 -0.033780 -0.037368 0.018905 -0.046341 -0.041581 -0.054294 -0.009797 0.064092 10.116632 11.388003 -4.617725 -1.466559 10.387432 2.064336 8.574459 0.000000 859 O 13.100197 10.994985 4.904617 -0.249824 32.441149 0.39479471E+03 0.87839499E+04 8.198042 6.156505 0.294033 2.216582 0.997884 23.271624 58.814886 0.764644 0.360021 -1.138388 -0.119725 -0.042590 -0.068208 0.144223 0.035034 -0.082090 -0.044466 0.085027 0.274533 -0.102535 -0.049463 0.151997 9.945781 9.032225 1.139447 -4.803754 5.359006 -1.435735 15.446114 -0.000000 860 O 0.272044 11.737761 11.729831 -0.555410 35.070304 0.52157441E+03 0.12464849E+05 8.528997 7.068585 0.283275 2.147427 0.995985 27.476778 72.413211 0.713437 0.359236 -1.136872 0.011689 0.020985 -0.036225 0.043466 -0.009519 0.038566 -0.028840 -0.014273 -0.079351 -0.057004 0.005087 0.051917 9.543346 11.162689 -3.746260 1.739110 9.539835 -3.061139 7.927516 -0.000001 861 O 0.356629 12.482415 9.650061 -0.577640 33.064391 0.53665664E+03 0.12828637E+05 8.012953 7.085771 0.968401 2.357930 0.998748 27.464722 70.785442 0.730320 0.350840 -1.151493 -0.001752 0.012381 0.020791 0.024262 0.081033 -0.038559 0.025234 -0.037420 0.084945 -0.112306 0.042668 0.069638 8.562487 9.234302 0.192989 -3.220578 6.840632 -0.652037 9.612526 0.000000 862 O 12.489763 -3.438295 12.520119 -0.578571 28.466601 0.48002786E+03 0.11221592E+05 7.248544 6.713407 0.751062 2.273037 0.998961 27.907829 72.430934 0.744162 0.352088 -1.144100 -0.005372 0.005276 -0.031986 0.032860 0.058490 -0.032684 0.042955 0.020729 0.036544 -0.093111 0.039421 0.053691 7.382409 8.221196 -0.700772 -2.252680 6.168413 -0.147821 7.757618 -0.000001 863 O 12.863011 -2.338786 10.681275 -0.577155 37.716614 0.60663773E+03 0.15025694E+05 8.935102 7.618073 0.291429 2.140137 0.995494 28.113480 74.936868 0.689301 0.358750 -1.139535 -0.014095 -0.026826 0.033168 0.044927 -0.032888 0.037462 -0.018959 -0.045702 -0.043102 -0.054037 -0.009470 0.063507 10.098477 11.364467 -4.607389 1.464275 10.369585 -2.060861 8.561381 0.000000 864 O 14.479176 7.391270 4.904617 -0.252694 32.503335 0.39572442E+03 0.88098501E+04 8.207183 6.162983 0.296461 2.216835 0.997870 23.301401 58.908355 0.764381 0.359932 -1.138455 0.117813 0.042015 -0.068250 0.142489 0.034476 0.080151 0.043002 0.083924 0.275796 -0.101781 -0.048063 0.149844 9.956947 9.042840 1.140578 4.810331 5.364350 1.437626 15.463650 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000018 The total net atomic charge of the unit cell is -0.000013 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= 101188 The rms potential error without charges in kcal/mol is= 4.13416 The rms potential error with partial charges in kcal/mol is= 1.20062 The RRMSE value at monopole order= 0.29041 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.22115 The RRMSE value at monopole order with cloud penetration is= 0.29538 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.41338 The RRMSE value at dipole order= 0.09999 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.41585 The RRMSE value at dipole order with cloud penetration= 0.10059 ****************************************************** 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.