108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.869000 0.000000 0.000000 }, { -3.982085 10.341843 0.000000 }, { 0.000000 0.000000 19.785000 }] Zn 1.863309 3.793491 3.654487 0.821006 Zn 1.080148 1.377430 13.546987 0.821006 Zn 4.023606 6.548352 16.130513 0.821006 Zn 4.806767 8.964413 6.238013 0.821006 H -0.235792 5.541159 7.005869 0.135024 H 7.818351 1.855327 9.168369 0.134925 H -1.064006 7.023146 8.808282 0.133406 H 0.123121 1.315482 3.610762 0.107612 H 5.193052 10.126733 2.124909 0.127033 H 1.563945 1.448892 19.082632 0.124151 H 2.395887 2.873998 0.886368 0.096356 H -0.802835 9.971605 16.898368 0.135024 H 4.994106 3.315595 19.060869 0.134925 H 0.025379 8.489619 18.700782 0.133406 H 2.820337 3.855439 13.503262 0.107612 H 3.637320 5.386032 12.017409 0.127033 H 1.379513 3.722029 9.190132 0.124151 H 0.547571 2.296923 10.778868 0.096356 H 6.122707 4.800684 12.779132 0.135024 H -1.931436 8.486516 10.616631 0.134925 H 6.950921 3.318697 10.976718 0.133406 H 5.763794 9.026361 16.174238 0.107612 H 0.693863 0.215110 17.660091 0.127033 H 4.322970 8.892951 0.702367 0.124151 H 3.491028 7.467845 18.898632 0.096356 H 6.689750 0.370238 2.886632 0.135024 H 0.892809 7.026248 0.724131 0.134925 H 5.861536 1.852224 1.084218 0.133406 H 3.066578 6.486404 6.281738 0.107612 H 2.249595 4.955811 7.767591 0.127033 H 4.507402 6.619814 10.594867 0.124151 H 5.339344 8.044920 9.006132 0.096356 C 0.417732 3.469688 5.678691 0.593028 C -0.429564 3.571038 6.913868 -0.010473 C -0.593563 4.806889 7.450635 -0.193585 C -1.297531 5.017862 8.676514 0.085339 C 8.010150 3.884396 9.338718 0.081449 C 8.181021 2.599939 8.744772 -0.163103 C 8.859591 2.429299 7.578051 -0.035755 C -1.433411 6.285772 9.238012 -0.210195 C 8.915635 1.071415 6.945326 0.579085 C 0.424836 1.339269 2.730924 0.122132 C -0.087880 0.428152 1.833476 -0.167541 C 0.288614 0.460212 0.507881 0.113703 C 1.250872 1.398217 0.170745 -0.172006 C 1.743624 2.258659 1.134472 0.100064 C 2.525726 1.701233 15.571191 0.593028 C 3.373021 1.599883 16.806368 -0.010473 C 3.537020 0.364033 17.343135 -0.193585 C 4.240988 0.153059 18.569014 0.085339 C 4.802308 1.286525 19.231218 0.081449 C 4.631436 2.570982 18.637272 -0.163103 C 3.952867 2.741623 17.470551 -0.035755 C 0.394784 9.226992 19.130512 -0.210195 C 3.896823 4.099507 16.837826 0.579085 C 2.518622 3.831653 12.623424 0.122132 C 3.031338 4.742769 11.725976 -0.167541 C 2.654843 4.710709 10.400381 0.113703 C 1.692586 3.772704 10.063245 -0.172006 C 1.199834 2.912263 11.026972 0.100064 C 5.469183 6.872155 14.106309 0.593028 C 6.316479 6.770805 12.871132 -0.010473 C 6.480478 5.534954 12.334365 -0.193585 C 7.184446 5.323981 11.108486 0.085339 C -2.123235 6.457447 10.446282 0.081449 C -2.294106 7.741904 11.040228 -0.163103 C -2.972676 7.912544 12.206949 -0.035755 C 7.320326 4.056071 10.546988 -0.210195 C -3.028720 9.270428 12.839674 0.579085 C 5.462079 9.002574 17.054076 0.122132 C 5.974795 9.913691 17.951524 -0.167541 C 5.598301 9.881631 19.277119 0.113703 C 4.636043 8.943626 19.614255 -0.172006 C 4.143291 8.083184 18.650528 0.100064 C 3.361189 8.640610 4.213809 0.593028 C 2.513894 8.741960 2.978632 -0.010473 C 2.349895 9.977810 2.441865 -0.193585 C 1.645927 10.188784 1.215986 0.085339 C 1.084607 9.055318 0.553782 0.081449 C 1.255479 7.770861 1.147728 -0.163102 C 1.934048 7.600220 2.314449 -0.035755 C 5.492131 1.114851 0.654488 -0.210195 C 1.990092 6.242336 2.947174 0.579085 C 3.368293 6.510190 7.161576 0.122132 C 2.855577 5.599074 8.059024 -0.167541 C 3.232072 5.631134 9.384619 0.113703 C 4.194329 6.569139 9.721755 -0.172006 C 4.687081 7.429580 8.758028 0.100064 N 1.329160 2.248317 2.398931 -0.214694 N 1.614297 2.922605 12.291431 -0.214694 N 4.557755 8.093526 17.386069 -0.214694 N 4.272618 7.419238 7.493569 -0.214694 O 0.002358 4.028148 4.625733 -0.543435 O 1.540418 2.940186 5.751302 -0.559419 O 9.097569 0.967997 5.717074 -0.531050 O 8.720249 0.058949 7.691419 -0.553056 O 2.941099 1.142774 14.518233 -0.543435 O 1.403039 2.230736 15.643802 -0.559419 O 3.714888 4.202925 15.609574 -0.531050 O 4.092208 5.111973 17.583919 -0.553056 O 5.884557 6.313695 15.159267 -0.543435 O 4.346497 7.401657 14.033698 -0.559419 O -3.210654 9.373846 14.067926 -0.531050 O -2.833334 10.282894 12.093581 -0.553056 O 2.945816 9.199069 5.266767 -0.543435 O 4.483876 8.111107 4.141198 -0.559419 O 2.172027 6.138918 4.175426 -0.531050 O 1.794707 5.229870 2.201081 -0.553056 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 1.863309 3.793491 3.654487 0.821006 86.955589 0.18252726E+04 0.57822652E+05 16.387468 14.156040 0.469804 1.986337 0.998990 47.529817 130.191621 0.469622 0.411706 -1.133739 0.066217 0.048084 0.047509 0.094625 -0.053128 0.026661 -0.043319 0.272479 -0.158879 -0.137335 -0.040553 0.177888 19.043250 12.223100 3.524998 -3.269423 24.233425 1.530120 20.673224 -0.000000 2 Zn 1.080148 1.377430 13.546987 0.821006 86.955607 0.18252733E+04 0.57822678E+05 16.387471 14.156043 0.469804 1.986337 0.998990 47.529820 130.191637 0.469622 0.411706 -1.133739 -0.066217 -0.048084 0.047509 0.094625 -0.053128 -0.026660 0.043319 0.272479 -0.158879 -0.137334 -0.040553 0.177888 19.043253 12.223104 3.524998 3.269424 24.233429 -1.530114 20.673225 -0.000000 3 Zn 4.023606 6.548352 16.130513 0.821006 86.955580 0.18252724E+04 0.57822643E+05 16.387466 14.156039 0.469804 1.986337 0.998990 47.529816 130.191615 0.469622 0.411706 -1.133739 -0.066217 -0.048084 -0.047509 0.094625 -0.053128 0.026660 -0.043319 0.272479 -0.158879 -0.137335 -0.040553 0.177888 19.043248 12.223100 3.524997 -3.269424 24.233421 1.530121 20.673223 -0.000000 4 Zn 4.806767 8.964413 6.238013 0.821006 86.955580 0.18252726E+04 0.57822651E+05 16.387467 14.156040 0.469804 1.986337 0.998990 47.529815 130.191613 0.469622 0.411706 -1.133739 0.066217 0.048084 -0.047509 0.094625 -0.053128 -0.026661 0.043319 0.272479 -0.158879 -0.137335 -0.040553 0.177888 19.043248 12.223101 3.524996 3.269424 24.233421 -1.530114 20.673221 -0.000000 5 H -0.235792 5.541159 7.005869 0.135024 1.074616 0.80307128E+01 0.78652354E+02 1.727154 1.655795 -0.872500 2.484860 0.999090 3.290660 9.101756 0.488493 1.280236 -0.711224 0.010933 0.029909 -0.022704 0.039109 0.002196 -0.010442 -0.004171 -0.016860 -0.003835 -0.015493 0.002898 0.012595 1.752170 1.636995 0.203317 -0.237111 1.869850 -0.221389 1.749665 0.000001 6 H 7.818351 1.855327 9.168369 0.134925 1.107345 0.82016611E+01 0.79924281E+02 1.686396 1.613589 -1.043244 2.399034 0.997830 3.233935 8.627594 0.527976 1.190461 -0.731759 -0.015418 -0.030018 0.016488 0.037559 0.007102 -0.008608 -0.005312 -0.005925 0.010465 -0.011250 -0.003077 0.014327 1.706037 1.499583 0.187935 -0.154667 2.036977 -0.119531 1.581549 0.000001 7 H -1.064006 7.023146 8.808282 0.133406 1.029360 0.75577912E+01 0.71872165E+02 1.584473 1.533396 -0.856586 2.488050 0.999347 3.088755 8.034727 0.552071 1.166662 -0.738405 0.014614 0.029053 -0.017086 0.036737 0.004794 -0.009683 0.000162 -0.018996 0.006115 -0.016521 0.005940 0.010581 1.588181 1.484497 0.137834 -0.196008 1.764996 -0.156076 1.515051 0.000001 8 H 0.123121 1.315482 3.610762 0.107612 1.119592 0.74847256E+01 0.72896196E+02 1.831873 1.630434 -1.230093 2.297172 0.994922 3.699418 10.612039 0.472188 1.331870 -0.695821 -0.017584 -0.002681 0.042872 0.046416 0.009622 -0.003571 0.000529 0.002195 0.009603 -0.011806 0.002747 0.009059 1.964558 1.542497 0.086199 -0.434102 1.477491 0.128022 2.873686 0.000000 9 H 5.193052 10.126733 2.124909 0.127033 0.999898 0.70443031E+01 0.67680387E+02 1.703777 1.589267 -1.264753 2.285665 0.994481 3.644161 10.435975 0.474126 1.344582 -0.693085 -0.018660 -0.025591 0.013648 0.034487 0.007053 -0.005487 0.003546 -0.009226 0.021104 -0.013966 0.004855 0.009111 1.758804 1.898848 0.534372 -0.173884 1.776440 -0.081936 1.601125 -0.000000 10 H 1.563945 1.448892 19.082632 0.124151 1.094530 0.79580782E+01 0.79028692E+02 1.827874 1.703598 -1.381275 2.230287 0.992952 3.803152 11.165505 0.450995 1.367594 -0.688390 0.008672 0.004715 -0.031102 0.032631 0.008030 0.001135 -0.000662 -0.004007 0.016118 -0.011066 0.005347 0.005719 1.893122 1.755048 0.118359 -0.400351 1.506201 0.094852 2.418116 -0.000000 11 H 2.395887 2.873998 0.886368 0.096356 1.170107 0.84290409E+01 0.84028101E+02 1.844574 1.703091 -1.166269 2.325521 0.995155 3.665766 10.418322 0.476136 1.290413 -0.705853 0.028994 0.033392 -0.015882 0.046989 0.015622 -0.002818 -0.002342 0.003966 0.009009 -0.017250 0.001916 0.015334 1.917619 2.077037 0.528799 -0.302426 2.048886 -0.076351 1.626932 0.000000 12 H -0.802835 9.971605 16.898368 0.135024 1.074617 0.80307191E+01 0.78652429E+02 1.727155 1.655795 -0.872500 2.484860 0.999090 3.290660 9.101756 0.488493 1.280236 -0.711224 -0.010933 -0.029909 -0.022704 0.039109 0.002196 0.010442 0.004171 -0.016860 -0.003835 -0.015493 0.002898 0.012595 1.752171 1.636995 0.203316 0.237111 1.869851 0.221389 1.749666 0.000001 13 H 4.994106 3.315595 19.060869 0.134925 1.107345 0.82016619E+01 0.79924286E+02 1.686396 1.613588 -1.043243 2.399035 0.997830 3.233934 8.627589 0.527976 1.190460 -0.731759 0.015418 0.030018 0.016488 0.037559 0.007102 0.008608 0.005312 -0.005925 0.010465 -0.011250 -0.003077 0.014327 1.706036 1.499583 0.187935 0.154667 2.036977 0.119531 1.581548 0.000001 14 H 0.025379 8.489619 18.700782 0.133406 1.029359 0.75577864E+01 0.71872110E+02 1.584473 1.533396 -0.856586 2.488050 0.999347 3.088755 8.034727 0.552071 1.166662 -0.738405 -0.014614 -0.029053 -0.017086 0.036737 0.004794 0.009683 -0.000162 -0.018996 0.006115 -0.016521 0.005940 0.010581 1.588181 1.484497 0.137834 0.196008 1.764995 0.156076 1.515051 0.000001 15 H 2.820337 3.855439 13.503262 0.107612 1.119592 0.74847254E+01 0.72896193E+02 1.831873 1.630434 -1.230093 2.297172 0.994922 3.699418 10.612039 0.472188 1.331870 -0.695821 0.017584 0.002681 0.042872 0.046416 0.009622 0.003571 -0.000529 0.002195 0.009603 -0.011806 0.002747 0.009059 1.964558 1.542497 0.086198 0.434102 1.477491 -0.128023 2.873687 0.000000 16 H 3.637320 5.386032 12.017409 0.127033 0.999898 0.70443034E+01 0.67680391E+02 1.703777 1.589267 -1.264753 2.285665 0.994481 3.644161 10.435975 0.474126 1.344582 -0.693085 0.018660 0.025591 0.013648 0.034487 0.007053 0.005487 -0.003546 -0.009226 0.021104 -0.013966 0.004855 0.009111 1.758805 1.898847 0.534372 0.173883 1.776441 0.081936 1.601125 -0.000000 17 H 1.379513 3.722029 9.190132 0.124151 1.094530 0.79580765E+01 0.79028676E+02 1.827875 1.703598 -1.381275 2.230287 0.992952 3.803152 11.165508 0.450995 1.367595 -0.688390 -0.008672 -0.004715 -0.031102 0.032631 0.008030 -0.001135 0.000662 -0.004007 0.016118 -0.011066 0.005347 0.005719 1.893122 1.755048 0.118359 0.400351 1.506201 -0.094852 2.418118 -0.000000 18 H 0.547571 2.296923 10.778868 0.096356 1.170108 0.84290498E+01 0.84028207E+02 1.844574 1.703091 -1.166269 2.325520 0.995155 3.665767 10.418324 0.476136 1.290412 -0.705853 -0.028994 -0.033392 -0.015882 0.046989 0.015622 0.002818 0.002342 0.003966 0.009009 -0.017250 0.001916 0.015334 1.917619 2.077037 0.528800 0.302426 2.048888 0.076351 1.626933 0.000000 19 H 6.122707 4.800684 12.779132 0.135024 1.074617 0.80307200E+01 0.78652441E+02 1.727155 1.655795 -0.872500 2.484860 0.999090 3.290661 9.101759 0.488493 1.280236 -0.711224 -0.010933 -0.029909 0.022704 0.039109 0.002196 -0.010442 -0.004171 -0.016860 -0.003835 -0.015493 0.002898 0.012595 1.752171 1.636995 0.203317 -0.237111 1.869850 -0.221389 1.749666 0.000001 20 H -1.931436 8.486516 10.616631 0.134925 1.107345 0.82016623E+01 0.79924296E+02 1.686397 1.613589 -1.043244 2.399034 0.997830 3.233935 8.627594 0.527976 1.190461 -0.731759 0.015418 0.030018 -0.016488 0.037559 0.007102 -0.008608 -0.005312 -0.005925 0.010465 -0.011250 -0.003077 0.014327 1.706037 1.499583 0.187935 -0.154667 2.036978 -0.119531 1.581549 0.000001 21 H 6.950921 3.318697 10.976718 0.133406 1.029360 0.75577967E+01 0.71872232E+02 1.584474 1.533397 -0.856587 2.488050 0.999347 3.088756 8.034731 0.552071 1.166662 -0.738405 -0.014614 -0.029053 0.017086 0.036737 0.004794 -0.009683 0.000162 -0.018996 0.006115 -0.016521 0.005940 0.010581 1.588182 1.484498 0.137834 -0.196008 1.764997 -0.156076 1.515051 0.000001 22 H 5.763794 9.026361 16.174238 0.107612 1.119592 0.74847264E+01 0.72896203E+02 1.831873 1.630434 -1.230093 2.297172 0.994922 3.699418 10.612038 0.472188 1.331870 -0.695821 0.017584 0.002681 -0.042872 0.046416 0.009622 -0.003571 0.000529 0.002195 0.009603 -0.011806 0.002747 0.009059 1.964558 1.542497 0.086199 -0.434102 1.477491 0.128022 2.873686 0.000000 23 H 0.693863 0.215110 17.660091 0.127033 0.999898 0.70443038E+01 0.67680394E+02 1.703777 1.589267 -1.264753 2.285665 0.994481 3.644161 10.435974 0.474126 1.344581 -0.693085 0.018660 0.025591 -0.013648 0.034487 0.007053 -0.005487 0.003546 -0.009226 0.021104 -0.013966 0.004855 0.009111 1.758804 1.898848 0.534372 -0.173884 1.776440 -0.081936 1.601125 -0.000000 24 H 4.322970 8.892951 0.702367 0.124151 1.094529 0.79580695E+01 0.79028593E+02 1.827874 1.703598 -1.381275 2.230287 0.992952 3.803152 11.165508 0.450995 1.367595 -0.688390 -0.008672 -0.004715 0.031102 0.032631 0.008030 0.001135 -0.000662 -0.004007 0.016118 -0.011066 0.005347 0.005719 1.893121 1.755048 0.118359 -0.400351 1.506201 0.094852 2.418116 -0.000000 25 H 3.491028 7.467845 18.898632 0.096356 1.170107 0.84290444E+01 0.84028143E+02 1.844574 1.703091 -1.166269 2.325521 0.995155 3.665767 10.418324 0.476136 1.290412 -0.705853 -0.028994 -0.033392 0.015882 0.046989 0.015622 -0.002818 -0.002342 0.003966 0.009009 -0.017250 0.001916 0.015334 1.917619 2.077037 0.528799 -0.302426 2.048886 -0.076351 1.626932 0.000000 26 H 6.689750 0.370238 2.886632 0.135024 1.074618 0.80307283E+01 0.78652538E+02 1.727155 1.655796 -0.872501 2.484860 0.999090 3.290662 9.101761 0.488493 1.280236 -0.711225 0.010933 0.029909 0.022704 0.039109 0.002196 0.010442 0.004171 -0.016860 -0.003835 -0.015493 0.002898 0.012595 1.752171 1.636995 0.203316 0.237111 1.869852 0.221389 1.749666 0.000000 27 H 0.892809 7.026248 0.724131 0.134925 1.107346 0.82016748E+01 0.79924447E+02 1.686398 1.613590 -1.043245 2.399034 0.997830 3.233936 8.627598 0.527976 1.190461 -0.731759 -0.015418 -0.030018 -0.016488 0.037559 0.007102 0.008608 0.005312 -0.005925 0.010465 -0.011250 -0.003077 0.014327 1.706038 1.499584 0.187935 0.154667 2.036979 0.119531 1.581550 0.000001 28 H 5.861536 1.852224 1.084218 0.133406 1.029360 0.75577876E+01 0.71872123E+02 1.584473 1.533396 -0.856586 2.488050 0.999347 3.088755 8.034727 0.552071 1.166662 -0.738405 0.014614 0.029053 0.017086 0.036737 0.004794 0.009683 -0.000162 -0.018996 0.006115 -0.016521 0.005940 0.010581 1.588181 1.484497 0.137834 0.196008 1.764996 0.156076 1.515051 0.000001 29 H 3.066578 6.486404 6.281738 0.107612 1.119592 0.74847272E+01 0.72896207E+02 1.831872 1.630434 -1.230093 2.297172 0.994922 3.699418 10.612035 0.472189 1.331869 -0.695822 -0.017584 -0.002681 -0.042872 0.046416 0.009622 0.003571 -0.000529 0.002195 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2.266794 0.996997 27.044345 70.010007 0.726096 0.357761 -1.141933 0.018275 -0.023502 -0.007476 0.030696 0.015079 -0.003772 0.009155 0.119338 0.144019 -0.086228 0.036962 0.049266 9.479306 5.495106 0.978257 -1.347208 8.530338 1.802505 14.412475 -0.000000 104 O -2.833334 10.282894 12.093581 -0.553056 33.181155 0.46812594E+03 0.10837239E+05 8.084297 6.555527 0.534843 2.218093 0.998758 27.072064 69.132701 0.768540 0.344258 -1.154548 0.027063 -0.026297 0.021280 0.043322 0.010030 0.005239 -0.031164 -0.051100 -0.149713 -0.059825 -0.000676 0.060501 9.375977 4.904510 1.484089 -0.086004 15.616866 -1.465015 7.606556 -0.000000 105 O 2.945816 9.199069 5.266767 -0.543435 28.681898 0.45592504E+03 0.10540071E+05 7.395379 6.560307 0.324551 2.154307 0.996367 27.332853 70.946523 0.748462 0.353986 -1.140578 0.008758 -0.000909 -0.000540 0.008821 0.027886 -0.020429 0.025016 -0.087254 0.165915 -0.084611 0.016835 0.067776 8.074550 5.977766 -0.111261 0.686517 5.973036 1.757222 12.272849 0.000001 106 O 4.483876 8.111107 4.141198 -0.559419 27.244187 0.45192944E+03 0.10417755E+05 7.063498 6.501178 0.727621 2.271497 0.998432 27.634519 71.470156 0.757631 0.350707 -1.144000 -0.023944 -0.016046 -0.001241 0.028850 -0.003090 -0.004333 -0.023700 0.012671 -0.201719 -0.073064 0.032377 0.040687 7.335636 9.019795 -1.391565 0.786550 5.860826 -0.160364 7.126287 -0.000001 107 O 2.172027 6.138918 4.175426 -0.531050 34.018811 0.50100066E+03 0.11812915E+05 8.336578 6.913533 0.648195 2.266794 0.996997 27.044347 70.010014 0.726096 0.357761 -1.141933 -0.018275 0.023502 -0.007476 0.030696 0.015079 0.003772 -0.009155 0.119338 0.144019 -0.086228 0.036962 0.049265 9.479308 5.495108 0.978256 1.347211 8.530339 -1.802504 14.412478 -0.000001 108 O 1.794707 5.229870 2.201081 -0.553056 33.181152 0.46812586E+03 0.10837237E+05 8.084296 6.555526 0.534843 2.218093 0.998758 27.072063 69.132698 0.768540 0.344258 -1.154548 -0.027063 0.026297 0.021280 0.043322 0.010029 -0.005239 0.031164 -0.051100 -0.149713 -0.059825 -0.000676 0.060501 9.375977 4.904509 1.484087 0.086003 15.616867 1.465016 7.606554 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000035 The total net atomic charge of the unit cell is 0.000005 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= 119542 The rms potential error without charges in kcal/mol is= 5.26255 The rms potential error with partial charges in kcal/mol is= 0.80492 The RRMSE value at monopole order= 0.15295 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.81243 The RRMSE value at monopole order with cloud penetration is= 0.15438 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.34387 The RRMSE value at dipole order= 0.06534 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.34142 The RRMSE value at dipole order with cloud penetration= 0.06488 ****************************************************** 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.