120 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.320000 0.000000 0.000000 }, { -2.393190 12.378784 0.000000 }, { 0.000000 0.000000 16.107000 }] Zn 3.367477 0.287931 14.698926 0.958822 Zn 0.095928 5.901461 6.645426 0.958822 Zn 3.559333 12.090853 1.408074 0.958822 Zn 6.830882 6.477323 9.461574 0.958822 H 8.711737 1.121518 14.784615 0.115813 H 0.079634 3.661644 11.772606 0.114754 H 5.646948 2.974622 12.995128 0.120614 H 4.071668 5.067874 6.731115 0.115812 H 3.383771 2.527748 3.719106 0.114754 H 7.136457 3.214770 4.941628 0.120614 H -1.784927 11.257266 1.322385 0.115812 H 6.847176 8.717140 4.334394 0.114754 H 1.279862 9.404162 3.111872 0.120614 H 2.855142 7.310910 9.375885 0.115812 H 3.543039 9.851036 12.387894 0.114754 H -0.209647 9.164014 11.165372 0.120614 H -1.151692 8.849593 15.349971 0.159178 H 7.764598 7.601811 14.491468 0.155863 H 6.840424 8.077157 15.665668 0.148434 H 5.543873 10.203832 15.346750 0.157519 H 5.584253 10.828960 13.908394 0.162628 H 6.790132 11.036924 14.887700 0.165950 H 6.095820 8.703523 13.697393 0.298110 H 7.313213 9.440061 13.436459 0.309762 H 2.221907 9.718583 7.296471 0.159179 H 2.625617 10.966365 6.437968 0.155863 H 3.549791 10.491019 7.612168 0.148434 H 4.846342 8.364344 7.293250 0.157519 H 4.805962 7.739216 5.854894 0.162628 H 3.600083 7.531252 6.834200 0.165950 H 4.294395 9.864653 5.643893 0.298110 H 3.077002 9.128115 5.382959 0.309762 H 8.078502 3.529191 0.757029 0.159179 H -0.837788 4.776973 1.615532 0.155863 H 0.086386 4.301627 0.441332 0.148434 H 1.382937 2.174952 0.760250 0.157519 H 1.342557 1.549824 2.198606 0.162628 H 0.136678 1.341860 1.219300 0.165950 H 0.830990 3.675261 2.409607 0.298110 H -0.386403 2.938723 2.670541 0.309762 H 4.704903 2.660201 8.810529 0.159179 H 4.301193 1.412419 9.669032 0.155863 H 3.377019 1.887765 8.494832 0.148434 H 2.080468 4.014440 8.813750 0.157519 H 2.120848 4.639568 10.252105 0.162628 H 3.326727 4.847532 9.272800 0.165950 H 2.632415 2.514131 10.463107 0.298110 H 3.849808 3.250669 10.724041 0.309762 C 7.021024 1.955848 14.051747 -0.032506 C 8.390224 1.709510 14.138725 -0.145966 C -0.040318 2.329687 13.272168 -0.027189 C -0.517392 3.220960 12.333130 -0.137588 C 7.436203 3.467297 12.217159 -0.019082 C 6.560853 2.822363 13.075663 -0.128371 C 6.082713 1.275015 15.011724 0.618214 C 1.443897 2.009077 13.376863 0.599888 C 6.906634 4.417988 11.175037 0.585101 C 5.762381 4.233544 5.998247 -0.032507 C 4.393181 4.479882 6.085225 -0.145966 C 3.503723 3.859705 5.218668 -0.027188 C 3.980797 2.968432 4.279630 -0.137588 C 5.347202 2.722095 4.163660 -0.019082 C 6.222552 3.367029 5.022163 -0.128371 C 6.700692 4.914377 6.958224 0.618214 C 2.019508 4.180315 5.323363 0.599888 C 5.876771 1.771404 3.121537 0.585100 C -0.094214 10.422936 2.055253 -0.032506 C -1.463414 10.669274 1.968275 -0.145965 C 6.967128 10.049097 2.834832 -0.027189 C 7.444202 9.157824 3.773870 -0.137588 C -0.509393 8.911487 3.889840 -0.019083 C 0.365957 9.556421 3.031337 -0.128371 C 0.844097 11.103769 1.095276 0.618214 C 5.482913 10.369707 2.730137 0.599888 C 0.020176 7.960796 4.931963 0.585101 C 1.164429 8.145240 10.108753 -0.032506 C 2.533629 7.898902 10.021775 -0.145966 C 3.423087 8.519079 10.888332 -0.027189 C 2.946013 9.410352 11.827370 -0.137588 C 1.579608 9.656689 11.943340 -0.019082 C 0.704258 9.011755 11.084837 -0.128371 C 0.226118 7.464407 9.148776 0.618214 C 4.907302 8.198469 10.783637 0.599888 C 1.050039 10.607380 12.985463 0.585101 C 7.432163 8.366820 14.966624 -0.291332 C 6.110110 10.422936 14.602606 -0.287003 C 2.958052 10.201356 6.913124 -0.291332 C 4.280105 8.145240 6.549106 -0.287003 C -0.505353 4.011964 1.140376 -0.291332 C 0.816700 1.955848 1.504394 -0.287003 C 3.968758 2.177428 9.193876 -0.291333 C 2.646705 4.233544 9.557894 -0.287003 O 4.861335 1.547348 14.910250 -0.580195 O 6.584206 0.484010 15.831570 -0.557552 O 1.751307 1.262636 14.354558 -0.587701 O 2.229855 2.455951 12.563460 -0.595540 O 7.714135 5.254794 10.695048 -0.568190 O 5.710514 4.352380 10.844843 -0.597481 O 7.922070 4.642044 6.856750 -0.580194 O 6.199199 5.705382 7.778070 -0.557553 O 1.712098 4.926756 6.301058 -0.587701 O 1.233550 3.733441 4.509960 -0.595538 O 5.069270 0.934598 2.641548 -0.568192 O 7.072891 1.837012 2.791343 -0.597480 O 2.065475 10.831436 1.196750 -0.580195 O 0.342604 11.894774 0.275430 -0.557552 O 5.175503 11.116148 1.752442 -0.587700 O 4.696955 9.922833 3.543540 -0.595540 O -0.787325 7.123990 5.411952 -0.568191 O 1.216296 8.026404 5.262157 -0.597480 O -0.995260 7.736740 9.250250 -0.580194 O 0.727611 6.673402 8.328930 -0.557552 O 5.214712 7.452028 9.805942 -0.587701 O 5.693260 8.645343 11.597040 -0.595539 O 1.857540 11.444186 13.465452 -0.568191 O -0.146081 10.541772 13.315657 -0.597480 N 6.740340 9.197437 14.085572 -0.114954 N 3.649875 9.370739 6.032071 -0.114954 N 0.186470 3.181347 2.021428 -0.114955 N 3.276935 3.008045 10.074928 -0.114954 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 3.367477 0.287931 14.698926 0.958822 91.273395 0.18122131E+04 0.57456289E+05 16.952850 14.247122 -0.039850 1.863415 0.998408 45.582591 125.982730 0.459940 0.420026 -1.125131 -0.017265 0.024990 0.008062 0.031425 0.004610 -0.045662 0.012336 0.003700 -0.056886 -0.054524 0.009888 0.044636 19.756810 21.169095 -0.986545 0.739643 18.330117 0.500018 19.771217 0.000005 2 Zn 0.095928 5.901461 6.645426 0.958822 91.273380 0.18122127E+04 0.57456275E+05 16.952852 14.247123 -0.039853 1.863415 0.998408 45.582582 125.982719 0.459940 0.420026 -1.125131 0.017265 -0.024990 0.008062 0.031425 0.004610 0.045662 -0.012336 0.003700 -0.056886 -0.054524 0.009888 0.044636 19.756812 21.169101 -0.986547 -0.739643 18.330116 -0.500014 19.771219 0.000006 3 Zn 3.559333 12.090853 1.408074 0.958822 91.273384 0.18122128E+04 0.57456277E+05 16.952849 14.247120 -0.039850 1.863415 0.998408 45.582588 125.982717 0.459940 0.420026 -1.125131 0.017265 -0.024990 -0.008062 0.031425 0.004610 -0.045662 0.012336 0.003700 -0.056886 -0.054524 0.009888 0.044636 19.756808 21.169095 -0.986544 0.739643 18.330114 0.500017 19.771215 0.000006 4 Zn 6.830882 6.477323 9.461574 0.958822 91.273413 0.18122135E+04 0.57456306E+05 16.952856 14.247126 -0.039852 1.863415 0.998408 45.582592 125.982756 0.459940 0.420026 -1.125131 -0.017265 0.024990 -0.008062 0.031425 0.004610 0.045662 -0.012336 0.003699 -0.056886 -0.054524 0.009888 0.044636 19.756817 21.169105 -0.986545 -0.739643 18.330121 -0.500015 19.771224 0.000005 5 H 8.711737 1.121518 14.784615 0.115813 0.999071 0.72076280E+01 0.70094951E+02 1.740441 1.635877 -1.383376 2.219061 0.994022 3.874809 11.399993 0.452347 1.392323 -0.682680 0.012970 -0.024568 0.023952 0.036681 -0.004747 0.004182 -0.010022 -0.006332 0.012571 -0.008227 -0.006512 0.014738 1.803834 1.695055 -0.170338 0.170049 1.828125 -0.386312 1.888323 -0.000003 6 H 0.079634 3.661644 11.772606 0.114754 1.133455 0.82719732E+01 0.81843388E+02 1.775773 1.664199 -1.325352 2.246378 0.994916 3.657480 10.260356 0.493059 1.255546 -0.712718 0.020668 0.019704 -0.021102 0.035507 0.006998 -0.003953 -0.004499 0.000984 0.013563 -0.009308 -0.001299 0.010607 1.826493 1.967832 0.203057 -0.364701 1.672378 -0.412915 1.839270 -0.000003 7 H 5.646948 2.974622 12.995128 0.120614 1.230321 0.93438851E+01 0.95304196E+02 1.882198 1.775549 -1.394714 2.219709 0.994128 3.705974 10.554169 0.474627 1.265228 -0.711383 -0.037106 0.005637 -0.000917 0.037543 -0.004917 -0.000324 0.002024 0.010131 -0.024815 -0.008847 -0.002407 0.011254 1.920019 2.497289 -0.099184 0.124228 1.589425 -0.200975 1.673345 -0.000003 8 H 4.071668 5.067874 6.731115 0.115812 0.999071 0.72076257E+01 0.70094926E+02 1.740441 1.635877 -1.383376 2.219061 0.994022 3.874809 11.399994 0.452347 1.392324 -0.682680 -0.012970 0.024568 0.023952 0.036681 -0.004747 -0.004182 0.010022 -0.006332 0.012571 -0.008227 -0.006512 0.014738 1.803834 1.695056 -0.170338 -0.170049 1.828125 0.386312 1.888323 -0.000004 9 H 3.383771 2.527748 3.719106 0.114754 1.133454 0.82719676E+01 0.81843320E+02 1.775772 1.664198 -1.325352 2.246378 0.994916 3.657479 10.260353 0.493059 1.255546 -0.712718 -0.020668 -0.019704 -0.021102 0.035507 0.006998 0.003953 0.004499 0.000984 0.013562 -0.009308 -0.001300 0.010607 1.826493 1.967832 0.203057 0.364701 1.672378 0.412915 1.839270 -0.000004 10 H 7.136457 3.214770 4.941628 0.120614 1.230325 0.93439222E+01 0.95304668E+02 1.882202 1.775552 -1.394718 2.219707 0.994128 3.705981 10.554194 0.474627 1.265228 -0.711383 0.037106 -0.005637 -0.000917 0.037543 -0.004917 0.000324 -0.002024 0.010131 -0.024815 -0.008847 -0.002407 0.011254 1.920023 2.497295 -0.099184 -0.124228 1.589428 0.200976 1.673348 -0.000003 11 H -1.784927 11.257266 1.322385 0.115812 0.999071 0.72076326E+01 0.70095010E+02 1.740442 1.635877 -1.383377 2.219061 0.994022 3.874811 11.400001 0.452347 1.392323 -0.682680 -0.012970 0.024568 -0.023952 0.036681 -0.004747 0.004182 -0.010022 -0.006332 0.012571 -0.008227 -0.006512 0.014738 1.803835 1.695056 -0.170338 0.170049 1.828126 -0.386312 1.888324 -0.000004 12 H 6.847176 8.717140 4.334394 0.114754 1.133454 0.82719664E+01 0.81843306E+02 1.775772 1.664198 -1.325351 2.246379 0.994916 3.657479 10.260353 0.493059 1.255546 -0.712718 -0.020668 -0.019704 0.021102 0.035507 0.006998 -0.003953 -0.004499 0.000984 0.013562 -0.009307 -0.001299 0.010607 1.826493 1.967832 0.203057 -0.364700 1.672377 -0.412915 1.839270 -0.000004 13 H 1.279862 9.404162 3.111872 0.120614 1.230323 0.93439058E+01 0.95304455E+02 1.882200 1.775550 -1.394716 2.219708 0.994128 3.705978 10.554181 0.474627 1.265228 -0.711383 0.037106 -0.005637 0.000917 0.037543 -0.004917 -0.000324 0.002024 0.010131 -0.024815 -0.008847 -0.002407 0.011254 1.920021 2.497292 -0.099184 0.124228 1.589426 -0.200975 1.673346 -0.000003 14 H 2.855142 7.310910 9.375885 0.115812 0.999071 0.72076335E+01 0.70095019E+02 1.740442 1.635877 -1.383377 2.219061 0.994022 3.874811 11.400000 0.452347 1.392323 -0.682680 0.012970 -0.024568 -0.023952 0.036681 -0.004747 -0.004182 0.010022 -0.006332 0.012571 -0.008227 -0.006512 0.014738 1.803835 1.695056 -0.170338 -0.170049 1.828126 0.386312 1.888324 -0.000004 15 H 3.543039 9.851036 12.387894 0.114754 1.133454 0.82719642E+01 0.81843275E+02 1.775772 1.664198 -1.325350 2.246379 0.994916 3.657478 10.260348 0.493059 1.255546 -0.712718 0.020668 0.019704 0.021102 0.035507 0.006998 0.003953 0.004499 0.000984 0.013562 -0.009307 -0.001299 0.010607 1.826492 1.967831 0.203057 0.364700 1.672377 0.412915 1.839269 -0.000003 16 H -0.209647 9.164014 11.165372 0.120614 1.230325 0.93439257E+01 0.95304720E+02 1.882203 1.775553 -1.394719 2.219707 0.994128 3.705982 10.554200 0.474627 1.265229 -0.711383 -0.037106 0.005637 0.000917 0.037542 -0.004917 0.000324 -0.002024 0.010131 -0.024815 -0.008847 -0.002407 0.011254 1.920024 2.497296 -0.099184 -0.124228 1.589428 0.200976 1.673349 -0.000004 17 H -1.151692 8.849593 15.349971 0.159178 1.011742 0.75101776E+01 0.72036064E+02 1.633426 1.576526 -0.900378 2.475415 0.999090 3.172078 8.567155 0.514545 1.241033 -0.719723 0.017377 0.014290 0.007210 0.023625 0.000604 0.011594 -0.003793 -0.001062 -0.025247 -0.016056 0.004990 0.011065 1.644789 1.830226 0.336161 0.332781 1.546314 0.205902 1.557826 -0.000003 18 H 7.764598 7.601811 14.491468 0.155863 0.911269 0.62933908E+01 0.56669705E+02 1.416820 1.358544 -0.717358 2.556939 0.999960 2.824842 6.947802 0.618509 1.099750 -0.756014 0.009537 -0.015945 -0.012877 0.022606 -0.009708 0.003864 0.001139 -0.006920 0.018628 -0.014129 0.005783 0.008346 1.434557 1.211982 -0.244959 -0.107449 1.762416 0.298080 1.329273 -0.000004 19 H 6.840424 8.077157 15.665668 0.148434 0.923868 0.66160060E+01 0.60119982E+02 1.408726 1.378176 -0.712945 2.551121 0.999959 2.849622 6.963276 0.626092 1.076577 -0.762629 -0.013475 -0.003391 0.014727 0.020247 -0.004033 -0.000914 -0.009395 0.013626 0.002688 -0.014159 0.005657 0.008502 1.402007 1.345585 0.107462 -0.285247 1.274607 -0.185677 1.585828 -0.000003 20 H 5.543873 10.203832 15.346750 0.157519 0.977206 0.72115130E+01 0.68664912E+02 1.615025 1.559729 -0.802147 2.515818 0.999714 3.167573 8.601841 0.508504 1.265037 -0.714283 -0.015514 0.000378 0.017800 0.023614 -0.000205 -0.010886 -0.000682 -0.005242 -0.017778 -0.014143 0.005586 0.008557 1.634358 1.626045 0.014873 -0.402700 1.357815 -0.044913 1.919215 -0.000003 21 H 5.584253 10.828960 13.908394 0.162628 0.956874 0.68935008E+01 0.65048422E+02 1.609704 1.538193 -0.736298 2.555814 0.999952 3.127322 8.517250 0.504308 1.287103 -0.709591 -0.013629 0.015798 -0.014512 0.025416 -0.009777 0.004232 -0.002624 -0.003624 0.006125 -0.011170 -0.000180 0.011349 1.639066 1.641015 -0.238314 0.398088 1.544153 -0.186264 1.732029 -0.000004 22 H 6.790132 11.036924 14.887700 0.165950 0.816847 0.57389875E+01 0.52506508E+02 1.524129 1.461478 -0.884559 2.492291 0.998760 3.266401 9.197297 0.479676 1.395662 -0.685069 0.016142 0.019446 0.007295 0.026305 0.001216 0.002280 0.009272 -0.007079 -0.022549 -0.012168 0.000042 0.012126 1.557982 1.635027 0.324167 0.175581 1.683361 0.193102 1.355559 -0.000003 23 H 6.095820 8.703523 13.697393 0.298110 0.617409 0.39143957E+01 0.32225797E+02 1.230238 1.181531 -1.027486 2.512058 0.999869 2.424171 6.269037 0.556302 1.337385 -0.699297 -0.025627 -0.023226 -0.002744 0.034695 0.006643 -0.006419 -0.001709 -0.001641 -0.039169 -0.015047 0.000671 0.014377 1.256756 1.337192 0.206566 0.266757 1.192349 0.180190 1.240727 -0.000003 24 H 7.313213 9.440061 13.436459 0.309762 0.553358 0.35242251E+01 0.28875529E+02 1.235565 1.194114 -1.124358 2.470476 0.999773 2.618405 7.246137 0.492698 1.517256 -0.663183 0.017802 0.009184 -0.020917 0.028962 -0.008328 -0.002282 -0.002969 -0.015429 0.019460 -0.015097 0.005675 0.009422 1.253380 1.362204 0.117097 -0.255356 1.076727 -0.075805 1.321209 -0.000004 25 H 2.221907 9.718583 7.296471 0.159179 1.011740 0.75101602E+01 0.72035854E+02 1.633424 1.576524 -0.900376 2.475417 0.999090 3.172074 8.567141 0.514545 1.241032 -0.719723 -0.017377 -0.014290 0.007210 0.023625 0.000604 -0.011594 0.003793 -0.001062 -0.025247 -0.016056 0.004990 0.011065 1.644786 1.830224 0.336160 -0.332780 1.546312 -0.205902 1.557824 -0.000003 26 H 2.625617 10.966365 6.437968 0.155863 0.911268 0.62933793E+01 0.56669575E+02 1.416819 1.358543 -0.717357 2.556939 0.999960 2.824839 6.947793 0.618509 1.099751 -0.756014 -0.009537 0.015945 -0.012877 0.022606 -0.009708 -0.003864 -0.001139 -0.006920 0.018628 -0.014129 0.005783 0.008346 1.434555 1.211981 -0.244959 0.107449 1.762414 -0.298080 1.329271 -0.000004 27 H 3.549791 10.491019 7.612168 0.148434 0.923867 0.66160016E+01 0.60119927E+02 1.408725 1.378175 -0.712945 2.551121 0.999959 2.849622 6.963273 0.626093 1.076576 -0.762629 0.013475 0.003391 0.014727 0.020247 -0.004033 0.000914 0.009395 0.013626 0.002688 -0.014159 0.005657 0.008502 1.402006 1.345584 0.107462 0.285247 1.274606 0.185677 1.585827 -0.000003 28 H 4.846342 8.364344 7.293250 0.157519 0.977205 0.72114987E+01 0.68664740E+02 1.615024 1.559728 -0.802145 2.515819 0.999714 3.167570 8.601830 0.508504 1.265037 -0.714283 0.015514 -0.000378 0.017800 0.023614 -0.000205 0.010886 0.000682 -0.005242 -0.017778 -0.014143 0.005586 0.008557 1.634357 1.626043 0.014873 0.402699 1.357813 0.044914 1.919213 -0.000003 29 H 4.805962 7.739216 5.854894 0.162628 0.956875 0.68935095E+01 0.65048527E+02 1.609705 1.538194 -0.736298 2.555814 0.999952 3.127324 8.517258 0.504308 1.287103 -0.709591 0.013629 -0.015798 -0.014512 0.025415 -0.009777 -0.004232 0.002624 -0.003624 0.006125 -0.011170 -0.000180 0.011349 1.639067 1.641016 -0.238314 -0.398088 1.544154 0.186264 1.732030 -0.000003 30 H 3.600083 7.531252 6.834200 0.165950 0.816847 0.57389904E+01 0.52506534E+02 1.524129 1.461477 -0.884557 2.492292 0.998760 3.266401 9.197293 0.479676 1.395661 -0.685069 -0.016142 -0.019446 0.007295 0.026305 0.001216 -0.002280 -0.009272 -0.007079 -0.022549 -0.012168 0.000042 0.012126 1.557982 1.635026 0.324167 -0.175581 1.683360 -0.193102 1.355559 -0.000003 31 H 4.294395 9.864653 5.643893 0.298110 0.617409 0.39143946E+01 0.32225784E+02 1.230238 1.181530 -1.027486 2.512058 0.999869 2.424171 6.269036 0.556302 1.337385 -0.699297 0.025627 0.023226 -0.002744 0.034695 0.006643 0.006419 0.001709 -0.001641 -0.039168 -0.015047 0.000671 0.014377 1.256756 1.337192 0.206567 -0.266757 1.192349 -0.180190 1.240726 -0.000003 32 H 3.077002 9.128115 5.382959 0.309762 0.553357 0.35242203E+01 0.28875476E+02 1.235564 1.194112 -1.124358 2.470476 0.999773 2.618403 7.246127 0.492699 1.517255 -0.663183 -0.017802 -0.009184 -0.020917 0.028962 -0.008328 0.002282 0.002969 -0.015429 0.019460 -0.015097 0.005675 0.009422 1.253379 1.362203 0.117097 0.255355 1.076726 0.075805 1.321207 -0.000004 33 H 8.078502 3.529191 0.757029 0.159179 1.011741 0.75101683E+01 0.72035950E+02 1.633424 1.576524 -0.900377 2.475416 0.999090 3.172076 8.567147 0.514545 1.241032 -0.719723 -0.017377 -0.014290 -0.007210 0.023625 0.000604 0.011594 -0.003793 -0.001062 -0.025247 -0.016056 0.004990 0.011065 1.644787 1.830225 0.336160 0.332781 1.546312 0.205902 1.557824 -0.000003 34 H -0.837788 4.776973 1.615532 0.155863 0.911268 0.62933861E+01 0.56669651E+02 1.416819 1.358544 -0.717358 2.556939 0.999960 2.824841 6.947799 0.618509 1.099751 -0.756014 -0.009537 0.015945 0.012877 0.022606 -0.009708 0.003864 0.001139 -0.006920 0.018628 -0.014129 0.005783 0.008346 1.434556 1.211981 -0.244959 -0.107449 1.762415 0.298080 1.329272 -0.000004 35 H 0.086386 4.301627 0.441332 0.148434 0.923868 0.66160048E+01 0.60119967E+02 1.408725 1.378176 -0.712945 2.551121 0.999959 2.849622 6.963275 0.626092 1.076577 -0.762629 0.013474 0.003391 -0.014727 0.020247 -0.004033 -0.000914 -0.009395 0.013626 0.002688 -0.014159 0.005657 0.008502 1.402006 1.345585 0.107462 -0.285247 1.274606 -0.185677 1.585828 -0.000003 36 H 1.382937 2.174952 0.760250 0.157519 0.977205 0.72115027E+01 0.68664788E+02 1.615024 1.559728 -0.802146 2.515819 0.999714 3.167571 8.601833 0.508504 1.265037 -0.714284 0.015514 -0.000379 -0.017800 0.023614 -0.000205 -0.010886 -0.000682 -0.005242 -0.017778 -0.014143 0.005586 0.008557 1.634357 1.626044 0.014873 -0.402700 1.357814 -0.044913 1.919214 -0.000003 37 H 1.342557 1.549824 2.198606 0.162628 0.956875 0.68935056E+01 0.65048482E+02 1.609705 1.538194 -0.736298 2.555814 0.999952 3.127323 8.517255 0.504308 1.287103 -0.709591 0.013629 -0.015798 0.014512 0.025415 -0.009777 0.004232 -0.002624 -0.003624 0.006125 -0.011170 -0.000180 0.011349 1.639067 1.641016 -0.238314 0.398088 1.544154 -0.186264 1.732030 -0.000003 38 H 0.136678 1.341860 1.219300 0.165950 0.816847 0.57389893E+01 0.52506522E+02 1.524129 1.461477 -0.884558 2.492292 0.998760 3.266401 9.197293 0.479676 1.395661 -0.685069 -0.016142 -0.019446 -0.007295 0.026305 0.001216 0.002280 0.009272 -0.007079 -0.022549 -0.012168 0.000042 0.012126 1.557982 1.635026 0.324167 0.175581 1.683360 0.193102 1.355559 -0.000003 39 H 0.830990 3.675261 2.409607 0.298110 0.617409 0.39143945E+01 0.32225787E+02 1.230238 1.181531 -1.027487 2.512058 0.999869 2.424171 6.269038 0.556302 1.337386 -0.699296 0.025627 0.023226 0.002744 0.034695 0.006643 -0.006419 -0.001709 -0.001641 -0.039169 -0.015047 0.000671 0.014377 1.256756 1.337192 0.206566 0.266757 1.192349 0.180190 1.240727 -0.000004 40 H -0.386403 2.938723 2.670541 0.309762 0.553357 0.35242241E+01 0.28875519E+02 1.235565 1.194113 -1.124359 2.470476 0.999773 2.618405 7.246137 0.492698 1.517256 -0.663183 -0.017802 -0.009184 0.020917 0.028962 -0.008328 -0.002282 -0.002969 -0.015429 0.019460 -0.015097 0.005675 0.009422 1.253380 1.362204 0.117097 -0.255356 1.076727 -0.075805 1.321209 -0.000004 41 H 4.704903 2.660201 8.810529 0.159179 1.011740 0.75101603E+01 0.72035860E+02 1.633424 1.576524 -0.900377 2.475416 0.999090 3.172074 8.567143 0.514545 1.241033 -0.719723 0.017377 0.014290 -0.007210 0.023625 0.000604 -0.011594 0.003793 -0.001062 -0.025247 -0.016056 0.004990 0.011065 1.644787 1.830224 0.336160 -0.332781 1.546312 -0.205902 1.557824 -0.000003 42 H 4.301193 1.412419 9.669032 0.155863 0.911268 0.62933847E+01 0.56669640E+02 1.416820 1.358544 -0.717358 2.556939 0.999960 2.824840 6.947798 0.618508 1.099751 -0.756014 0.009537 -0.015945 0.012877 0.022606 -0.009708 -0.003864 -0.001139 -0.006920 0.018628 -0.014129 0.005783 0.008346 1.434557 1.211982 -0.244959 0.107449 1.762416 -0.298080 1.329272 -0.000004 43 H 3.377019 1.887765 8.494832 0.148434 0.923866 0.66159941E+01 0.60119844E+02 1.408724 1.378175 -0.712945 2.551121 0.999959 2.849620 6.963268 0.626093 1.076576 -0.762629 -0.013475 -0.003391 -0.014727 0.020247 -0.004033 0.000914 0.009395 0.013626 0.002688 -0.014159 0.005657 0.008502 1.402005 1.345584 0.107462 0.285247 1.274605 0.185677 1.585827 -0.000003 44 H 2.080468 4.014440 8.813750 0.157519 0.977205 0.72115028E+01 0.68664789E+02 1.615024 1.559728 -0.802146 2.515819 0.999714 3.167571 8.601833 0.508504 1.265037 -0.714284 -0.015514 0.000378 -0.017800 0.023614 -0.000205 0.010886 0.000682 -0.005242 -0.017778 -0.014143 0.005586 0.008557 1.634357 1.626043 0.014873 0.402700 1.357813 0.044914 1.919214 -0.000003 45 H 2.120848 4.639568 10.252105 0.162628 0.956875 0.68935056E+01 0.65048484E+02 1.609705 1.538194 -0.736298 2.555814 0.999952 3.127324 8.517259 0.504308 1.287103 -0.709591 -0.013629 0.015798 0.014512 0.025415 -0.009777 -0.004232 0.002624 -0.003624 0.006125 -0.011170 -0.000180 0.011349 1.639067 1.641017 -0.238315 -0.398088 1.544154 0.186264 1.732030 -0.000004 46 H 3.326727 4.847532 9.272800 0.165950 0.816848 0.57389934E+01 0.52506568E+02 1.524129 1.461477 -0.884558 2.492291 0.998760 3.266402 9.197296 0.479676 1.395661 -0.685069 0.016142 0.019446 -0.007295 0.026305 0.001216 -0.002280 -0.009272 -0.007079 -0.022549 -0.012168 0.000042 0.012126 1.557982 1.635027 0.324167 -0.175582 1.683361 -0.193102 1.355559 -0.000003 47 H 2.632415 2.514131 10.463107 0.298110 0.617409 0.39143968E+01 0.32225807E+02 1.230238 1.181531 -1.027486 2.512058 0.999869 2.424171 6.269036 0.556302 1.337385 -0.699297 -0.025627 -0.023226 0.002744 0.034695 0.006643 0.006419 0.001709 -0.001641 -0.039169 -0.015047 0.000671 0.014377 1.256756 1.337192 0.206566 -0.266757 1.192349 -0.180190 1.240727 -0.000003 48 H 3.849808 3.250669 10.724041 0.309762 0.553357 0.35242201E+01 0.28875477E+02 1.235564 1.194113 -1.124358 2.470476 0.999773 2.618403 7.246129 0.492698 1.517256 -0.663183 0.017802 0.009184 0.020917 0.028962 -0.008328 0.002282 0.002969 -0.015429 0.019460 -0.015097 0.005675 0.009422 1.253379 1.362203 0.117097 0.255355 1.076727 0.075805 1.321208 -0.000004 49 C 7.021024 1.955848 14.051747 -0.032506 40.420648 0.44279071E+03 0.10385558E+05 10.168266 6.964280 0.083336 2.029059 0.999343 27.364358 76.816850 0.635755 0.410757 -1.075277 0.024597 0.015726 -0.041463 0.050710 -0.009622 0.005932 0.003869 0.007801 -0.027214 -0.014341 -0.000918 0.015259 12.857261 14.977084 1.637586 -2.676598 10.433853 -6.475565 13.160847 -0.000148 50 C 8.390224 1.709510 14.138725 -0.145966 37.847684 0.48851539E+03 0.11902764E+05 9.996400 7.533681 -0.204020 1.893025 0.999522 31.096314 92.986061 0.576991 0.435680 -1.045337 -0.009336 0.005530 -0.029083 0.031042 -0.009296 0.021247 0.017006 -0.060086 0.045515 -0.048163 0.011334 0.036829 11.680441 16.654813 0.288531 -1.935081 8.340068 -3.652183 10.046442 0.000174 51 C -0.040318 2.329687 13.272168 -0.027189 39.805514 0.44034261E+03 0.10309017E+05 10.027844 6.927970 0.011262 2.002196 0.999340 27.436406 76.830466 0.640069 0.408745 -1.077101 -0.048077 0.000603 -0.008605 0.048845 0.007225 0.001667 -0.002933 -0.021132 0.004098 -0.013885 0.001283 0.012602 12.536342 17.924366 -2.679097 0.503724 9.424136 -4.667462 10.260525 -0.000147 52 C -0.517392 3.220960 12.333130 -0.137588 37.457013 0.46431898E+03 0.11163404E+05 9.894906 7.326327 -0.220827 1.887372 0.999348 30.813520 91.339965 0.587677 0.433498 -1.047310 -0.016215 -0.007572 0.011674 0.021367 0.029353 -0.012780 0.023825 -0.050673 0.037427 -0.052514 0.009435 0.043078 11.663561 14.284001 -2.920505 1.980041 10.086168 -5.417151 10.620513 0.000171 53 C 7.436203 3.467297 12.217159 -0.019082 40.025428 0.43395023E+03 0.10109751E+05 10.064323 6.858521 -0.024725 1.994432 0.999254 27.157030 75.555677 0.646775 0.406492 -1.079928 0.017542 -0.028928 0.027555 0.043633 0.010150 -0.005082 0.004739 -0.001821 -0.026769 -0.014456 -0.000197 0.014652 12.910053 12.731592 -2.007864 1.650679 12.235467 -8.018743 13.763101 -0.000152 54 C 6.560853 2.822363 13.075663 -0.128371 36.788113 0.45111630E+03 0.10776617E+05 9.788129 7.215925 -0.194860 1.899741 0.999398 30.529538 90.443175 0.592360 0.432839 -1.046875 0.021043 -0.011919 0.004234 0.024552 -0.008562 -0.000320 0.048097 -0.007308 -0.068751 -0.055949 0.006849 0.049100 11.642367 10.959227 0.526096 -0.736951 10.924638 -6.986741 13.043238 0.000172 55 C 6.082713 1.275015 15.011724 0.618214 24.378076 0.24846901E+03 0.51471485E+04 7.817210 5.640502 -0.059580 2.039873 0.999563 22.292757 62.833929 0.615768 0.480169 -1.013382 -0.040529 -0.029210 0.038675 0.063180 -0.011481 0.021674 0.079836 -0.092984 0.030083 -0.077742 -0.029536 0.107278 9.408971 11.615215 1.241208 -1.199356 7.171770 -3.674739 9.439928 -0.000013 56 C 1.443897 2.009077 13.376863 0.599888 25.197841 0.25120676E+03 0.51982054E+04 7.845285 5.593124 -0.126752 2.007127 0.999295 22.432766 62.409084 0.633833 0.466991 -1.024370 0.061035 -0.023584 0.022419 0.069167 0.027474 0.020990 0.064978 -0.116686 -0.012570 -0.064018 -0.043891 0.107909 9.406439 12.679375 -1.571267 -0.355873 6.864020 -3.250997 8.675922 -0.000013 57 C 6.906634 4.417988 11.175037 0.585101 25.175241 0.25599913E+03 0.53196884E+04 7.872882 5.631379 -0.103512 2.012457 0.999423 22.562670 62.795617 0.634506 0.464539 -1.026253 -0.006450 0.043107 -0.040743 0.059664 -0.026906 -0.046651 0.079885 -0.028082 0.081219 -0.070736 -0.043853 0.114589 9.684338 9.305875 -0.071503 1.978055 9.993108 -5.383019 9.754032 -0.000013 58 C 5.762381 4.233544 5.998247 -0.032507 40.420693 0.44279121E+03 0.10385573E+05 10.168275 6.964285 0.083335 2.029059 0.999343 27.364376 76.816925 0.635754 0.410757 -1.075277 -0.024597 -0.015726 -0.041464 0.050710 -0.009622 -0.005932 -0.003869 0.007801 -0.027213 -0.014341 -0.000918 0.015259 12.857274 14.977097 1.637588 2.676602 10.433863 6.475574 13.160861 -0.000151 59 C 4.393181 4.479882 6.085225 -0.145966 37.847687 0.48851545E+03 0.11902765E+05 9.996399 7.533681 -0.204020 1.893025 0.999522 31.096317 92.986068 0.576991 0.435680 -1.045337 0.009336 -0.005531 -0.029083 0.031042 -0.009296 -0.021247 -0.017006 -0.060086 0.045514 -0.048163 0.011334 0.036829 11.680441 16.654814 0.288531 1.935081 8.340067 3.652183 10.046441 0.000179 60 C 3.503723 3.859705 5.218668 -0.027188 39.805496 0.44034238E+03 0.10309010E+05 10.027841 6.927968 0.011261 2.002196 0.999340 27.436399 76.830442 0.640069 0.408745 -1.077101 0.048077 -0.000604 -0.008605 0.048845 0.007225 -0.001667 0.002933 -0.021132 0.004098 -0.013885 0.001283 0.012602 12.536339 17.924366 -2.679096 -0.503723 9.424132 4.667459 10.260520 -0.000151 61 C 3.980797 2.968432 4.279630 -0.137588 37.457029 0.46431927E+03 0.11163413E+05 9.894910 7.326330 -0.220828 1.887371 0.999348 30.813529 91.340006 0.587676 0.433498 -1.047310 0.016215 0.007572 0.011674 0.021367 0.029353 0.012780 -0.023825 -0.050673 0.037427 -0.052514 0.009435 0.043078 11.663565 14.284010 -2.920504 -1.980037 10.086170 5.417151 10.620514 0.000177 62 C 5.347202 2.722095 4.163660 -0.019082 40.025420 0.43395020E+03 0.10109750E+05 10.064322 6.858521 -0.024726 1.994432 0.999254 27.157032 75.555688 0.646775 0.406492 -1.079928 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-0.022024 0.024845 -0.025105 -0.027247 0.003726 -0.092552 0.079730 -0.072555 0.025809 0.046746 11.088398 7.927065 -0.748649 -0.686803 9.750979 5.655491 15.587149 -0.000004 101 O 1.712098 4.926756 6.301058 -0.587701 43.953236 0.58229087E+03 0.14271880E+05 9.881701 7.436921 0.271989 2.136040 0.995956 27.975356 74.112915 0.701596 0.356187 -1.141886 -0.000709 -0.023748 -0.033348 0.040946 -0.007059 -0.040810 0.023325 -0.050958 0.053947 -0.057121 0.002028 0.055092 11.940769 12.683076 -5.146669 -3.930495 11.138417 5.145913 12.000814 -0.000002 102 O 1.233550 3.733441 4.509960 -0.595538 32.585110 0.44800543E+03 0.10252438E+05 7.905143 6.402637 1.028977 2.370276 0.999556 27.266386 69.102296 0.780003 0.343136 -1.156136 0.010182 0.003426 0.048139 0.049323 0.054325 0.044268 -0.030692 -0.067213 0.109676 -0.102808 0.043820 0.058988 8.880200 10.068774 1.785470 4.208821 6.337149 2.995708 10.234679 -0.000003 103 O 5.069270 0.934598 2.641548 -0.568192 36.212587 0.52150738E+03 0.12438351E+05 8.662104 7.009016 0.521386 2.215399 0.998293 27.575437 72.135530 0.726974 0.353252 -1.143905 0.016091 0.027459 0.008844 0.033032 0.023584 0.042280 0.011330 -0.067814 -0.023284 -0.064060 0.007756 0.056304 10.106405 8.206521 2.449240 1.202675 12.437665 5.701707 9.675031 -0.000001 104 O 7.072891 1.837012 2.791343 -0.597480 33.350850 0.50270437E+03 0.11837902E+05 8.076438 6.845116 0.883125 2.327029 0.998253 27.572624 70.837121 0.744156 0.349527 -1.151050 -0.024110 -0.014597 0.016036 0.032427 -0.002960 -0.015336 -0.072381 0.103218 -0.041374 -0.104147 0.039660 0.064488 8.855285 13.109784 0.596995 -3.195133 6.334715 1.007156 7.121355 -0.000005 105 O 2.065475 10.831436 1.196750 -0.580195 35.520129 0.50514945E+03 0.11988730E+05 8.590321 6.931801 0.259126 2.127660 0.997228 27.883967 73.483448 0.723518 0.356700 -1.137690 -0.029365 -0.013351 -0.003015 0.032398 -0.012663 0.014031 0.062315 0.050064 -0.108847 -0.088316 0.042056 0.046260 9.889791 16.843631 1.691687 0.521647 6.610904 -0.301350 6.214839 -0.000004 106 O 0.342604 11.894774 0.275430 -0.557552 41.172785 0.57704488E+03 0.14112511E+05 9.460870 7.429191 0.210793 2.127755 0.994885 27.486767 72.758983 0.698243 0.358678 -1.139803 0.009270 -0.006804 0.022024 0.024845 -0.025105 0.027247 -0.003726 -0.092552 0.079730 -0.072555 0.025809 0.046746 11.088394 7.927064 -0.748650 0.686803 9.750976 -5.655488 15.587142 -0.000003 107 O 5.175503 11.116148 1.752442 -0.587700 43.953223 0.58229075E+03 0.14271875E+05 9.881695 7.436917 0.271996 2.136043 0.995956 27.975360 74.112901 0.701597 0.356186 -1.141886 -0.000710 -0.023747 0.033348 0.040946 -0.007059 0.040810 -0.023326 -0.050958 0.053948 -0.057121 0.002028 0.055093 11.940761 12.683068 -5.146665 3.930491 11.138410 -5.145909 12.000807 -0.000002 108 O 4.696955 9.922833 3.543540 -0.595540 32.585071 0.44800474E+03 0.10252419E+05 7.905142 6.402636 1.028971 2.370275 0.999556 27.266347 69.102203 0.780003 0.343136 -1.156135 0.010182 0.003426 -0.048139 0.049323 0.054325 -0.044267 0.030692 -0.067213 0.109673 -0.102807 0.043820 0.058987 8.880199 10.068772 1.785470 -4.208820 6.337148 -2.995707 10.234676 -0.000002 109 O -0.787325 7.123990 5.411952 -0.568191 36.212565 0.52150703E+03 0.12438340E+05 8.662099 7.009013 0.521388 2.215400 0.998293 27.575430 72.135499 0.726974 0.353252 -1.143905 0.016091 0.027459 -0.008844 0.033032 0.023584 -0.042279 -0.011330 -0.067814 -0.023284 -0.064060 0.007756 0.056304 10.106400 8.206517 2.449239 -1.202674 12.437657 -5.701703 9.675025 -0.000002 110 O 1.216296 8.026404 5.262157 -0.597480 33.350812 0.50270366E+03 0.11837881E+05 8.076433 6.845112 0.883124 2.327029 0.998253 27.572605 70.837059 0.744156 0.349527 -1.151050 -0.024110 -0.014597 -0.016037 0.032427 -0.002960 0.015336 0.072381 0.103217 -0.041373 -0.104147 0.039660 0.064487 8.855278 13.109775 0.596994 3.195131 6.334711 -1.007155 7.121350 -0.000005 111 O -0.995260 7.736740 9.250250 -0.580194 35.520118 0.50514928E+03 0.11988725E+05 8.590318 6.931799 0.259128 2.127660 0.997228 27.883966 73.483436 0.723518 0.356700 -1.137690 0.029365 0.013351 -0.003015 0.032398 -0.012663 -0.014031 -0.062315 0.050064 -0.108847 -0.088316 0.042056 0.046260 9.889788 16.843624 1.691687 -0.521646 6.610902 0.301350 6.214837 -0.000005 112 O 0.727611 6.673402 8.328930 -0.557552 41.172784 0.57704481E+03 0.14112509E+05 9.460871 7.429191 0.210790 2.127755 0.994885 27.486764 72.758977 0.698243 0.358678 -1.139803 -0.009270 0.006804 0.022024 0.024845 -0.025105 -0.027247 0.003726 -0.092552 0.079730 -0.072555 0.025810 0.046746 11.088395 7.927064 -0.748650 -0.686803 9.750977 5.655490 15.587144 -0.000004 113 O 5.214712 7.452028 9.805942 -0.587701 43.953224 0.58229072E+03 0.14271875E+05 9.881697 7.436918 0.271993 2.136042 0.995956 27.975356 74.112900 0.701597 0.356186 -1.141886 0.000709 0.023748 0.033348 0.040946 -0.007059 -0.040810 0.023326 -0.050958 0.053947 -0.057121 0.002028 0.055093 11.940764 12.683072 -5.146667 -3.930493 11.138413 5.145910 12.000809 -0.000002 114 O 5.693260 8.645343 11.597040 -0.595539 32.585083 0.44800496E+03 0.10252425E+05 7.905142 6.402635 1.028973 2.370275 0.999556 27.266362 69.102236 0.780003 0.343136 -1.156135 -0.010182 -0.003425 -0.048139 0.049323 0.054325 0.044268 -0.030692 -0.067213 0.109674 -0.102807 0.043820 0.058988 8.880199 10.068772 1.785470 4.208820 6.337148 2.995707 10.234676 -0.000003 115 O 1.857540 11.444186 13.465452 -0.568191 36.212601 0.52150763E+03 0.12438358E+05 8.662104 7.009016 0.521388 2.215399 0.998293 27.575448 72.135558 0.726974 0.353252 -1.143905 -0.016091 -0.027459 -0.008844 0.033032 0.023584 0.042280 0.011330 -0.067814 -0.023284 -0.064060 0.007756 0.056304 10.106407 8.206522 2.449241 1.202675 12.437666 5.701708 9.675032 -0.000001 116 O -0.146081 10.541772 13.315657 -0.597480 33.350865 0.50270464E+03 0.11837910E+05 8.076441 6.845119 0.883123 2.327029 0.998253 27.572628 70.837141 0.744155 0.349527 -1.151050 0.024110 0.014597 -0.016036 0.032427 -0.002960 -0.015336 -0.072381 0.103217 -0.041374 -0.104147 0.039660 0.064487 8.855288 13.109790 0.596995 -3.195135 6.334717 1.007157 7.121358 -0.000006 117 N 6.740340 9.197437 14.085572 -0.114954 20.135421 0.29479343E+03 0.62472968E+04 6.318458 5.601940 -0.439675 1.957572 0.996545 23.595715 63.015238 0.724005 0.399200 -1.082694 0.012825 0.034160 0.154849 0.159090 -0.043095 0.003127 -0.005420 -0.068207 -0.079558 -0.041711 -0.026915 0.068626 6.672168 6.451275 -1.261949 0.644413 7.159214 0.262499 6.406015 0.000012 118 N 3.649875 9.370739 6.032071 -0.114954 20.135401 0.29479317E+03 0.62472897E+04 6.318453 5.601937 -0.439672 1.957573 0.996545 23.595706 63.015195 0.724005 0.399200 -1.082694 -0.012825 -0.034160 0.154850 0.159091 -0.043095 -0.003127 0.005420 -0.068208 -0.079558 -0.041711 -0.026915 0.068626 6.672162 6.451271 -1.261942 -0.644411 7.159206 -0.262501 6.406010 0.000011 119 N 0.186470 3.181347 2.021428 -0.114955 20.135435 0.29479370E+03 0.62473044E+04 6.318462 5.601944 -0.439678 1.957571 0.996545 23.595728 63.015291 0.724004 0.399200 -1.082694 -0.012826 -0.034160 -0.154850 0.159091 -0.043095 0.003127 -0.005420 -0.068207 -0.079558 -0.041711 -0.026915 0.068626 6.672173 6.451279 -1.261950 0.644414 7.159220 0.262499 6.406019 0.000012 120 N 3.276935 3.008045 10.074928 -0.114954 20.135417 0.29479335E+03 0.62472944E+04 6.318456 5.601939 -0.439673 1.957573 0.996545 23.595709 63.015206 0.724005 0.399200 -1.082694 0.012825 0.034160 -0.154850 0.159091 -0.043095 -0.003128 0.005420 -0.068208 -0.079558 -0.041711 -0.026915 0.068626 6.672166 6.451273 -1.261948 -0.644413 7.159213 -0.262499 6.406012 0.000011 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000000 The total net atomic charge of the unit cell is 0.000001 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= 59346 The rms potential error without charges in kcal/mol is= 4.74940 The rms potential error with partial charges in kcal/mol is= 0.62163 The RRMSE value at monopole order= 0.13089 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.62277 The RRMSE value at monopole order with cloud penetration is= 0.13113 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.25077 The RRMSE value at dipole order= 0.05280 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.24694 The RRMSE value at dipole order with cloud penetration= 0.05199 ****************************************************** 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.