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-0.239258 N 10.056960 12.939974 4.735634 -0.301159 N 14.775362 12.431173 13.641278 -0.298511 N 11.511659 4.093864 3.118270 0.039337 N 12.899937 3.641417 15.154682 0.044635 N 8.773575 1.835925 4.015880 -0.235549 N 15.886938 1.686298 14.396350 -0.239258 N 14.604540 3.899749 13.791423 -0.301159 N 9.886138 4.162398 4.585489 -0.298511 N 4.929341 12.443686 14.993308 0.039337 N 3.541063 12.896133 2.956896 0.044635 N 7.667425 14.701625 14.095698 -0.235549 N 0.554062 14.851252 3.715228 -0.239258 N 1.836460 12.637801 4.320155 -0.301159 N 6.554862 12.375152 13.526089 -0.298511 N 3.291159 4.174911 5.937519 0.039337 N 4.679437 3.855908 12.012685 0.044635 N 0.553075 6.432850 5.039909 -0.235549 N 7.666438 5.811027 12.771017 -0.239258 N 6.384040 3.597576 13.375944 -0.301159 N 1.665638 4.106377 4.470300 -0.298511 O 8.488488 2.913773 7.327401 -0.559571 O 6.024640 -0.507875 12.102338 -0.244962 O 6.717957 2.086926 6.327642 -0.561365 O 1.216141 13.414172 14.372262 -0.579827 O 6.287860 8.182666 15.039492 -0.246826 O 1.629303 12.189322 12.630471 -0.569353 O 8.667695 12.353289 1.791416 -0.564425 O 7.151835 11.160534 2.815264 -0.575513 O 1.122427 5.048120 13.147194 -0.563473 O 1.759187 3.683446 14.708412 -0.573826 O 16.173012 11.182548 16.383190 -0.559571 O 2.195860 8.532350 3.046549 -0.244962 O 1.502543 10.355701 15.383431 -0.561365 O 7.004359 5.145397 5.316473 -0.579827 O 1.932640 -0.086109 5.983703 -0.246826 O 6.591197 3.920547 3.574682 -0.569353 O 15.993805 3.313064 10.847205 -0.564425 O 1.068665 2.120309 11.871053 -0.575513 O 7.098073 14.088345 4.091405 -0.563472 O 6.461313 12.723671 5.652623 -0.573826 O 0.267988 5.355002 1.728388 -0.559571 O 14.245140 8.005200 15.065029 -0.244962 O 14.938457 6.181849 2.728147 -0.561365 O 9.436641 11.392153 12.795105 -0.579827 O 14.508360 16.623659 12.127875 -0.246826 O 9.849803 12.617003 14.536896 -0.569353 O 0.447195 13.224486 7.264373 -0.564425 O 15.372335 14.417241 6.240525 -0.575513 O 9.342927 2.449205 14.020173 -0.563472 O 9.979687 3.813879 12.458955 -0.573826 O 7.952512 13.623777 10.784177 -0.559571 O 10.416360 -0.263575 6.009240 -0.244962 O 9.723043 14.450624 11.783936 -0.561365 O 15.224859 3.123378 3.739316 -0.579827 O 10.153140 8.354884 3.072086 -0.246826 O 14.811697 4.348228 5.481107 -0.569353 O 7.773305 4.184261 16.320162 -0.564425 O 9.289165 5.377016 15.296314 -0.575513 O 15.318573 11.489430 4.964384 -0.563472 O 14.681813 12.854104 3.403166 -0.573826 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 8.205210 12.356684 4.121471 0.777242 106.924953 0.21985120E+04 0.72786864E+05 18.462749 15.312715 0.506045 1.992579 0.997887 48.859661 135.745786 0.462567 0.399951 -1.144734 -0.062847 0.031880 -0.049372 0.086045 0.005056 -0.039034 0.025402 -0.014877 0.070379 -0.049564 -0.003857 0.053420 22.361980 26.346140 -5.533856 6.670904 19.429193 4.780512 21.310607 -0.000001 2 Zn 0.102756 11.650029 14.323723 0.769116 106.457945 0.21882991E+04 0.72359964E+05 18.396136 15.251544 0.527408 1.997523 0.997930 48.962875 135.921590 0.464689 0.398614 -1.145764 0.067012 0.032102 0.051545 0.090432 -0.005700 -0.036938 -0.008893 -0.009426 0.055714 -0.040668 -0.002391 0.043059 22.266310 24.303923 3.644642 6.680797 20.707533 -6.836417 21.787474 -0.000000 3 Zn 0.015290 3.316459 13.177260 0.777242 106.924954 0.21985120E+04 0.72786865E+05 18.462748 15.312715 0.506045 1.992579 0.997887 48.859662 135.745786 0.462567 0.399951 -1.144734 0.062847 0.031880 -0.049372 0.086045 -0.005056 0.039034 0.025402 -0.014877 0.070379 -0.049564 -0.003857 0.053420 22.361979 26.346139 5.533855 -6.670904 19.429192 4.780512 21.310606 -0.000001 4 Zn 8.117744 3.381254 5.267934 0.769116 106.457942 0.21882991E+04 0.72359964E+05 18.396136 15.251544 0.527408 1.997523 0.997930 48.962875 135.921590 0.464689 0.398614 -1.145764 -0.067012 0.032102 0.051545 0.090432 0.005700 0.036938 -0.008893 -0.009426 0.055714 -0.040668 -0.002391 0.043059 22.266309 24.303922 -3.644643 -6.680798 20.707532 -6.836416 21.787474 -0.000000 5 Zn -0.015290 13.221091 4.934318 0.777242 106.924955 0.21985121E+04 0.72786866E+05 18.462749 15.312715 0.506045 1.992579 0.997887 48.859662 135.745788 0.462567 0.399951 -1.144734 -0.062847 -0.031880 0.049372 0.086045 -0.005056 0.039034 0.025402 -0.014877 0.070379 -0.049564 -0.003857 0.053420 22.361980 26.346140 5.533856 -6.670904 19.429193 4.780512 21.310607 -0.000001 6 Zn 8.323256 13.156296 12.843644 0.769116 106.457942 0.21882990E+04 0.72359960E+05 18.396136 15.251544 0.527408 1.997523 0.997930 48.962874 135.921585 0.464689 0.398614 -1.145764 0.067012 -0.032102 -0.051545 0.090432 0.005700 0.036938 -0.008893 -0.009426 0.055714 -0.040668 -0.002391 0.043059 22.266310 24.303924 -3.644644 -6.680798 20.707532 -6.836416 21.787474 -0.000000 7 Zn 8.235790 4.180866 13.990107 0.777242 106.924956 0.21985121E+04 0.72786867E+05 18.462749 15.312715 0.506045 1.992579 0.997887 48.859662 135.745788 0.462567 0.399951 -1.144734 0.062847 -0.031880 0.049372 0.086045 0.005056 -0.039034 0.025402 -0.014877 0.070379 -0.049563 -0.003857 0.053420 22.361980 26.346140 -5.533856 6.670904 19.429193 4.780512 21.310607 -0.000001 8 Zn 16.338244 4.887521 3.787855 0.769116 106.457948 0.21882991E+04 0.72359963E+05 18.396136 15.251544 0.527408 1.997523 0.997930 48.962875 135.921587 0.464689 0.398614 -1.145764 -0.067012 -0.032102 -0.051545 0.090432 -0.005699 -0.036938 -0.008893 -0.009426 0.055714 -0.040668 -0.002391 0.043059 22.266310 24.303924 3.644643 6.680797 20.707533 -6.836416 21.787473 -0.000000 9 H 13.604928 11.600743 9.503145 0.100171 1.042694 0.83503811E+01 0.82311862E+02 1.660886 1.657939 -0.659382 2.548186 0.999510 3.469405 9.523447 0.503371 1.234418 -0.720117 0.014319 -0.018815 -0.009443 0.025460 -0.004802 -0.002254 0.004007 -0.000066 0.004659 -0.005855 -0.001577 0.007432 1.646913 1.581515 -0.327765 0.001771 1.749588 -0.010997 1.609637 0.000001 10 H 13.501349 13.146099 9.754896 0.111073 0.929143 0.72910465E+01 0.70865794E+02 1.646175 1.634052 -1.141055 2.327062 0.994033 3.791299 11.026273 0.458866 1.373324 -0.687394 0.009440 0.027460 0.002295 0.029128 0.002627 0.001240 0.002987 -0.005791 -0.000647 -0.003805 -0.001960 0.005765 1.641974 1.554928 0.409104 0.052669 1.905304 0.015193 1.465691 -0.000000 11 H 11.490615 12.609287 11.060741 0.127999 0.908051 0.67599219E+01 0.64510822E+02 1.635000 1.584741 -1.036320 2.397539 0.996010 3.591270 10.369255 0.460690 1.393177 -0.684528 -0.030177 0.021174 -0.006010 0.037351 -0.002829 0.006427 0.002557 0.009898 0.006948 -0.008790 -0.000744 0.009534 1.661653 1.926237 -0.415740 -0.006991 1.571871 -0.036301 1.486852 0.000000 12 H 12.021659 11.133369 11.048063 0.098594 1.144210 0.91651683E+01 0.93002865E+02 1.805731 1.765637 -0.936529 2.421204 0.996492 3.667290 10.406910 0.473213 1.275538 -0.710157 -0.010943 -0.031012 -0.004066 0.033137 0.006063 0.006776 0.003513 -0.018719 -0.002160 -0.013409 -0.000235 0.013644 1.815584 1.574232 0.130764 -0.027231 2.227639 -0.220186 1.644881 0.000001 13 H 12.684231 14.438164 5.509542 0.138096 0.944032 0.65505106E+01 0.62003817E+02 1.668287 1.558035 -1.108542 2.370410 0.997274 3.509964 10.083248 0.465642 1.389666 -0.685167 0.033437 0.030838 -0.002733 0.045568 0.010383 0.003871 -0.012369 -0.007878 -0.013398 -0.017967 0.000973 0.016993 1.725480 1.992908 0.478248 0.106190 1.835433 0.055277 1.348099 -0.000000 14 H 13.465179 12.766185 7.173996 0.126782 0.901506 0.66530916E+01 0.63178376E+02 1.621226 1.567422 -0.999898 2.414073 0.996369 3.563402 10.231309 0.465781 1.384777 -0.686221 0.031524 0.019039 0.006901 0.037468 0.001718 0.005906 -0.003798 0.009900 0.000434 -0.008603 -0.000310 0.008913 1.650113 1.962563 0.412375 0.012047 1.528925 0.030093 1.458850 -0.000000 15 H 12.868371 11.317586 7.088872 0.099661 1.131911 0.90359100E+01 0.91351648E+02 1.793267 1.753671 -0.891309 2.442163 0.997128 3.635762 10.292955 0.474685 1.276309 -0.710163 0.009811 -0.032068 0.002528 0.033631 -0.005529 0.005251 -0.002067 -0.018104 -0.008265 -0.011638 -0.001143 0.012781 1.805267 1.555851 -0.099317 -0.029518 2.189132 0.270787 1.670818 0.000001 16 H 13.540808 9.686930 10.912226 0.120489 1.022795 0.72306944E+01 0.68570912E+02 1.614530 1.524090 -0.887817 2.457541 0.998942 3.286288 8.770865 0.536134 1.204683 -0.726466 -0.027579 0.002207 -0.021472 0.035022 -0.001243 0.017213 0.008782 0.000207 -0.002079 -0.019985 0.001288 0.018697 1.654161 1.788158 -0.301804 0.394800 1.550108 -0.199875 1.624216 0.000002 17 H 4.088877 -0.204491 13.659752 0.131662 1.013526 0.73345763E+01 0.70674995E+02 1.694615 1.606081 -0.867608 2.481294 0.998903 3.371326 9.444596 0.481975 1.318836 -0.701461 -0.002903 0.031647 0.017937 0.036492 0.002118 -0.010824 0.010426 -0.013064 -0.010833 -0.018059 0.002849 0.015209 1.726721 1.467030 0.130100 -0.012072 2.229149 0.239735 1.483984 0.000000 18 H 8.580558 2.094071 9.760329 0.116367 1.083307 0.82597136E+01 0.81908030E+02 1.756946 1.694099 -1.031577 2.393788 0.997478 3.536270 10.017733 0.474024 1.302998 -0.704275 0.033105 0.022566 0.002441 0.040139 0.010710 0.005788 -0.000404 0.011763 -0.003013 -0.012720 -0.001537 0.014258 1.759501 2.048490 0.366389 0.009425 1.652615 -0.030695 1.577399 -0.000001 19 H 11.291679 11.776355 8.671824 0.099625 1.047492 0.84012170E+01 0.83161879E+02 1.680904 1.674257 -0.716066 2.521269 0.999031 3.539194 9.821288 0.494528 1.251220 -0.715762 -0.016601 -0.018069 0.009051 0.026153 0.004597 -0.003290 -0.003974 0.002310 0.003072 -0.005561 -0.002384 0.007945 1.670724 1.676219 0.353369 0.054434 1.698021 0.045487 1.637931 0.000001 20 H 11.569532 13.318674 8.588510 0.114269 0.890441 0.69310552E+01 0.66360714E+02 1.588589 1.584987 -0.948726 2.420953 0.996527 3.652155 10.460044 0.470664 1.359200 -0.690821 -0.006340 0.028035 0.002480 0.028850 -0.002476 0.000956 -0.001780 -0.008570 0.007712 -0.006259 0.001094 0.005165 1.580498 1.430064 -0.326102 0.015574 1.894703 0.030520 1.416727 -0.000000 21 H 14.190227 14.250321 14.389649 0.118337 1.070474 0.73821265E+01 0.70825300E+02 1.712524 1.578646 -0.826936 2.493374 0.999493 3.336235 9.146441 0.504289 1.265959 -0.712905 0.009984 0.029869 0.028086 0.042198 -0.010591 0.012810 0.011161 -0.001828 -0.005274 -0.023205 0.011249 0.011956 1.760250 1.399401 0.159444 0.158438 2.142226 0.494526 1.739123 0.000000 22 H 2.423403 15.616484 14.215778 0.106274 1.095438 0.80039329E+01 0.78559842E+02 1.747358 1.647277 -1.027389 2.386084 0.997235 3.562095 9.960268 0.490849 1.271339 -0.710332 -0.023886 0.011940 0.026528 0.037641 -0.000121 -0.008069 0.012744 -0.003249 0.001944 -0.014595 -0.001113 0.015707 1.789568 2.021693 -0.133711 -0.454694 1.572912 0.083239 1.774098 0.000001 23 H 7.962376 0.965025 11.681968 0.134876 0.875334 0.62127506E+01 0.58092965E+02 1.595705 1.523031 -1.024298 2.409927 0.997055 3.490204 9.998794 0.467845 1.400118 -0.683185 0.021126 0.005115 0.026871 0.034562 0.008706 0.005822 -0.004252 0.005889 0.014648 -0.014131 0.004929 0.009202 1.622843 1.624158 0.073699 0.364501 1.354335 0.044618 1.890036 -0.000001 24 H 2.577949 7.077516 13.047581 0.107283 1.100035 0.80882590E+01 0.79608719E+02 1.757331 1.660522 -1.007781 2.397133 0.997561 3.539352 9.915711 0.486783 1.278396 -0.709235 -0.025462 0.012719 -0.025037 0.037907 0.000265 0.008105 -0.012698 -0.002969 0.003456 -0.014680 -0.000941 0.015621 1.799728 2.074644 -0.129296 0.432990 1.564072 -0.064900 1.760469 0.000000 25 H 4.340424 8.497611 13.476825 0.131206 1.020121 0.74157349E+01 0.71754175E+02 1.711274 1.622127 -0.955197 2.441507 0.997847 3.402341 9.595017 0.475736 1.330598 -0.698927 -0.003479 0.031411 -0.018616 0.036679 0.002473 0.010454 -0.012554 -0.009082 -0.009744 -0.018544 0.002666 0.015878 1.742645 1.464350 0.154753 -0.016500 2.233469 -0.252696 1.530114 0.000000 26 H 5.218373 7.930865 17.436016 0.121575 0.949573 0.69426842E+01 0.66610719E+02 1.662684 1.590983 -1.237745 2.292366 0.995242 3.679597 10.607151 0.466933 1.367209 -0.688660 -0.026403 -0.019575 0.007849 0.033792 0.010103 -0.005033 -0.003466 0.008514 0.004224 -0.011668 -0.001710 0.013378 1.686479 1.951627 0.394831 0.011830 1.645411 0.140855 1.462399 -0.000001 27 H 4.869824 16.668369 9.716862 0.124017 0.944984 0.69424352E+01 0.66543052E+02 1.653391 1.589045 -1.112188 2.352632 0.996617 3.624489 10.410081 0.468515 1.363929 -0.689743 -0.026959 -0.019495 -0.007652 0.034138 0.009911 0.005736 0.001477 0.011993 -0.001012 -0.011652 -0.002393 0.014044 1.670053 1.931661 0.362419 0.014077 1.618262 -0.130216 1.460238 -0.000001 28 H -0.027950 7.131224 11.989865 0.128342 1.064852 0.72445253E+01 0.69276070E+02 1.712353 1.565442 -0.931115 2.442580 0.999025 3.359420 9.237046 0.504937 1.268514 -0.711547 0.011751 -0.037024 -0.005243 0.039196 -0.002037 0.007520 0.012137 -0.011092 -0.014650 -0.016442 0.000879 0.015563 1.791314 1.675362 -0.505063 0.003770 2.296212 0.058174 1.402366 0.000001 29 H 11.239068 9.989581 7.260932 0.119075 1.018249 0.72358725E+01 0.68634293E+02 1.609922 1.524874 -0.871776 2.464914 0.999039 3.289460 8.781077 0.535855 1.205059 -0.726388 0.031402 -0.001969 0.019531 0.037033 -0.000632 0.015704 -0.010258 0.003244 -0.012767 -0.019618 0.000876 0.018742 1.644387 1.876618 0.248283 0.384675 1.480423 0.143847 1.576121 0.000001 30 H 3.714022 13.086745 11.392183 0.119208 1.149781 0.88203318E+01 0.87630367E+02 1.736806 1.681771 -1.026509 2.398574 0.997800 3.329893 9.003442 0.512692 1.202487 -0.729088 -0.001819 -0.032287 -0.024038 0.040294 -0.000085 -0.009083 0.014865 -0.003952 0.013898 -0.016162 -0.003213 0.019375 1.726294 1.527230 0.138869 0.027592 2.034978 0.242713 1.616674 -0.000000 31 H 3.883364 4.557029 15.858498 0.120489 1.125947 0.86396231E+01 0.85518599E+02 1.722900 1.672898 -0.923229 2.446877 0.998714 3.318916 9.000671 0.509407 1.214718 -0.726168 -0.001526 -0.032950 0.024678 0.041196 -0.001081 0.007193 -0.015181 -0.003699 0.010025 -0.015053 -0.003664 0.018716 1.708035 1.528677 0.139440 -0.015677 1.971469 -0.244819 1.623959 -0.000001 32 H 0.749710 8.710126 13.485881 0.097595 1.026895 0.71573947E+01 0.68866646E+02 1.727172 1.596953 -0.981325 2.411289 0.997800 3.591026 10.206463 0.476422 1.336167 -0.695934 0.035715 -0.011420 0.026913 0.046155 -0.004806 0.007375 -0.002548 0.001750 -0.018661 -0.010086 -0.001079 0.011165 1.796766 2.138542 -0.256899 0.515292 1.537997 -0.116573 1.713758 0.000000 33 H 12.340615 14.172008 12.774096 0.138074 0.955856 0.66052699E+01 0.62657556E+02 1.682666 1.564561 -1.113685 2.367590 0.997170 3.521914 10.131253 0.464619 1.389715 -0.685104 -0.031376 0.032558 0.001331 0.045236 -0.009654 0.004450 0.011448 -0.006402 -0.007329 -0.017080 0.002216 0.014864 1.747460 1.884354 -0.505970 0.120598 2.003522 -0.076106 1.354503 -0.000000 34 H 5.441971 14.548686 10.879625 0.144277 0.979238 0.71149192E+01 0.68109437E+02 1.657525 1.583063 -1.065395 2.393714 0.997559 3.363041 9.422169 0.484408 1.320862 -0.700469 0.022458 -0.014210 -0.026090 0.037242 0.006724 -0.006556 0.009913 -0.010619 0.007369 -0.015990 0.002759 0.013231 1.687293 1.860942 -0.068956 -0.451060 1.441897 0.002647 1.759040 -0.000000 35 H 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0.111073 0.929143 0.72910458E+01 0.70865787E+02 1.646175 1.634052 -1.141055 2.327062 0.994033 3.791299 11.026274 0.458866 1.373325 -0.687394 -0.009440 0.027460 0.002295 0.029128 -0.002627 -0.001240 0.002986 -0.005791 -0.000647 -0.003805 -0.001960 0.005765 1.641975 1.554928 -0.409104 -0.052669 1.905304 0.015193 1.465692 -0.000000 47 H 13.170885 4.340512 2.004952 0.127999 0.908051 0.67599227E+01 0.64510830E+02 1.635000 1.584741 -1.036320 2.397539 0.996010 3.591270 10.369254 0.460690 1.393177 -0.684528 0.030177 0.021174 -0.006010 0.037351 0.002829 -0.006427 0.002557 0.009898 0.006948 -0.008790 -0.000744 0.009534 1.661653 1.926237 0.415740 0.006991 1.571871 -0.036301 1.486852 0.000000 48 H 12.639841 2.864594 1.992274 0.098594 1.144210 0.91651683E+01 0.93002866E+02 1.805731 1.765637 -0.936529 2.421204 0.996492 3.667290 10.406910 0.473213 1.275538 -0.710157 0.010943 -0.031012 -0.004066 0.033137 -0.006063 -0.006776 0.003514 -0.018719 -0.002160 -0.013409 -0.000235 0.013644 1.815584 1.574232 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-0.001705 -0.031150 0.015379 0.001773 -0.223532 -0.084288 0.035355 0.048932 7.278438 7.767927 -2.060878 -1.383289 7.015165 1.743762 7.052223 0.000000 396 O 15.372335 14.417241 6.240525 -0.575513 34.886823 0.58764948E+03 0.14422536E+05 8.449671 7.483306 0.410931 2.181124 0.996158 27.880886 73.683182 0.698366 0.357355 -1.142036 0.027528 -0.019321 0.014535 0.036638 0.027725 0.025797 -0.010022 0.009723 0.164732 -0.060821 -0.001920 0.062741 9.194868 7.830321 -0.195278 0.044456 6.360144 1.788657 13.394139 -0.000001 397 O 9.342927 2.449205 14.020173 -0.563472 32.617767 0.53936322E+03 0.12956019E+05 8.037957 7.134683 0.596927 2.246133 0.996975 27.423308 71.686514 0.720471 0.353915 -1.144863 0.004060 0.029455 -0.026343 0.039724 0.016317 -0.040334 0.027593 0.063698 0.033439 -0.062545 0.002496 0.060049 8.759234 10.858493 -1.755200 -2.625210 7.876769 0.828060 7.542439 -0.000000 398 O 9.979687 3.813879 12.458955 -0.573826 28.785320 0.48297187E+03 0.11309711E+05 7.348395 6.743420 0.687848 2.257201 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0.156875 10.368081 10.014415 4.769328 4.117428 10.276232 5.067969 10.813597 -0.000000 404 O 14.811697 4.348228 5.481107 -0.569353 29.005584 0.48367380E+03 0.11336957E+05 7.414004 6.764403 0.654432 2.248592 0.998680 27.772200 72.356652 0.736588 0.354762 -1.141059 0.009092 -0.013898 -0.026096 0.030933 -0.004077 0.061349 0.004671 -0.057201 -0.087271 -0.083683 0.040234 0.043449 7.848702 7.564322 3.152014 0.332720 9.904403 0.658146 6.077382 0.000000 405 O 7.773305 4.184261 16.320162 -0.564425 27.142833 0.44589674E+03 0.10210911E+05 6.971170 6.410007 0.860529 2.318075 0.999410 27.222922 69.430661 0.774037 0.345552 -1.151989 0.020772 0.012722 -0.011629 0.026992 0.001705 0.031150 0.015379 0.001773 -0.223532 -0.084288 0.035355 0.048932 7.278437 7.767926 2.060878 1.383288 7.015164 1.743762 7.052222 0.000000 406 O 9.289165 5.377016 15.296314 -0.575513 34.886823 0.58764950E+03 0.14422536E+05 8.449671 7.483306 0.410931 2.181124 0.996158 27.880887 73.683183 0.698366 0.357355 -1.142036 -0.027528 -0.019321 0.014535 0.036638 -0.027725 -0.025797 -0.010022 0.009723 0.164732 -0.060821 -0.001920 0.062741 9.194868 7.830321 0.195278 -0.044456 6.360144 1.788657 13.394138 -0.000001 407 O 15.318573 11.489430 4.964384 -0.563472 32.617770 0.53936328E+03 0.12956021E+05 8.037958 7.134683 0.596927 2.246133 0.996975 27.423309 71.686519 0.720471 0.353915 -1.144863 -0.004060 0.029455 -0.026344 0.039724 -0.016317 0.040334 0.027593 0.063698 0.033439 -0.062545 0.002496 0.060049 8.759234 10.858494 1.755200 2.625211 7.876770 0.828061 7.542440 0.000000 408 O 14.681813 12.854104 3.403166 -0.573826 28.785324 0.48297194E+03 0.11309713E+05 7.348396 6.743420 0.687847 2.257200 0.998879 27.813542 72.290159 0.740810 0.353077 -1.143093 0.010397 -0.017785 0.017380 0.026954 0.002904 -0.056073 0.001891 -0.089378 -0.022279 -0.082821 0.034324 0.048497 7.702515 7.488643 2.772500 -0.193175 9.717013 -0.770392 5.901889 -0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000079 The total net atomic charge of the unit cell is 0.000006 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= 51916 The rms potential error without charges in kcal/mol is= 8.03273 The rms potential error with partial charges in kcal/mol is= 0.73634 The RRMSE value at monopole order= 0.09167 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.75599 The RRMSE value at monopole order with cloud penetration is= 0.09411 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.35589 The RRMSE value at dipole order= 0.04431 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.33636 The RRMSE value at dipole order with cloud penetration= 0.04187 ****************************************************** 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.