56 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.143200 0.000000 0.000000 }, { -3.950934 8.245497 0.000000 }, { -2.596277 -4.122696 13.946478 }] Pr 2.285725 0.000027 7.229575 2.087133 Pr 2.285659 0.000052 13.690142 2.087157 Pr 0.310264 4.122774 6.716903 2.087132 Pr 0.310330 4.122749 0.256336 2.087157 H 5.587207 0.799836 5.996986 0.130262 H -1.015731 -0.799791 5.996986 0.130393 H 5.587259 0.799817 0.976253 0.130259 H 4.176587 7.445687 0.976253 0.130399 H -2.991218 3.322965 7.949492 0.130262 H 3.611720 4.922592 7.949492 0.130393 H -2.991270 3.322984 12.970225 0.130259 H -1.580598 -3.322886 12.970225 0.130399 C 5.463104 -1.322555 6.158486 0.672560 C 6.199411 -0.031310 6.068949 -0.158723 C -0.891632 1.322601 6.158486 0.670906 C -1.627937 0.031356 6.068949 -0.156685 C 7.447644 1.828854 0.814753 0.672550 C 6.601346 0.606872 0.904290 -0.158706 C 2.316205 6.416649 0.814753 0.670907 C 3.162501 7.638632 0.904290 -0.156702 C -2.867115 5.445356 7.787992 0.672560 C -3.603422 4.154111 7.877529 -0.158723 C 3.487621 2.800200 7.787992 0.670906 C 4.223926 4.091445 7.877529 -0.156685 C -4.851655 2.293947 13.131725 0.672550 C -4.005357 3.515929 13.042188 -0.158705 C 0.279784 -2.293848 13.131725 0.670907 C -0.566512 -3.515831 13.042188 -0.156703 C 2.946946 -0.416358 10.459859 0.529613 C 1.624438 0.416437 10.459859 0.528972 C -0.350957 4.539159 3.486619 0.529613 C 0.971551 3.706364 3.486619 0.528973 O 3.360441 -0.802252 9.349998 -0.603949 O 4.259705 -1.251065 6.510774 -0.737648 O 2.060548 5.815324 5.915538 -0.611642 O 1.210966 0.802322 9.349998 -0.603629 O 0.311760 1.251114 6.510774 -0.737364 O -1.440004 2.430218 5.915538 -0.610908 O 3.473609 -0.622491 11.569719 -0.603944 O 6.863170 2.883205 0.462465 -0.737671 O -0.459727 1.812941 1.057701 -0.611632 O 1.097752 0.622579 11.569719 -0.603631 O 2.900687 5.362296 0.462465 -0.737370 O 1.080372 6.432564 1.057701 -0.610906 O -0.764452 4.925053 4.596480 -0.603949 O -1.663716 5.373866 7.435704 -0.737648 O 0.535441 -1.692523 8.030940 -0.611642 O 1.385023 3.320479 4.596480 -0.603629 O 2.284229 2.871687 7.435704 -0.737364 O 4.035993 1.692583 8.030940 -0.610908 O -0.877620 4.745292 2.376759 -0.603944 O -4.267181 1.239596 13.484013 -0.737672 O 3.055716 2.309860 12.888777 -0.611632 O 1.498237 3.500222 2.376759 -0.603631 O -0.304698 -1.239495 13.484013 -0.737371 O 1.515617 -2.309763 12.888777 -0.610906 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 Pr 2.285725 0.000027 7.229575 2.087133 143.105327 0.36252825E+04 0.12936001E+06 17.754700 16.022937 2.731696 2.485735 0.999611 87.865704 215.156137 0.646360 0.265567 -1.333313 0.000370 0.000710 0.020025 0.020041 -0.055668 -0.000681 0.000052 -0.120215 0.027561 -0.086523 0.009190 0.077334 19.312430 19.846192 -1.248005 -0.000446 20.708047 -0.000327 17.383051 -0.000013 2 Pr 2.285659 0.000052 13.690142 2.087157 143.097371 0.36250190E+04 0.12934808E+06 17.753933 16.022251 2.731910 2.485814 0.999612 87.863984 215.148905 0.646381 0.265563 -1.333319 -0.000477 -0.000631 -0.020028 0.020043 0.011962 0.000366 -0.000605 0.162097 0.027505 -0.086515 0.009171 0.077344 19.311598 21.518827 -0.446054 -0.000056 19.033708 -0.000566 17.382260 -0.000005 3 Pr 0.310264 4.122774 6.716903 2.087132 143.105598 0.36252912E+04 0.12936040E+06 17.754727 16.022960 2.731696 2.485735 0.999611 87.865729 215.156287 0.646359 0.265567 -1.333313 -0.000370 -0.000710 -0.020025 0.020041 -0.055668 -0.000681 0.000052 -0.120215 0.027561 -0.086523 0.009190 0.077334 19.312460 19.846223 -1.248008 -0.000447 20.708081 -0.000327 17.383075 -0.000020 4 Pr 0.310330 4.122749 0.256336 2.087157 143.097472 0.36250221E+04 0.12934823E+06 17.753943 16.022259 2.731910 2.485814 0.999612 87.863992 215.148954 0.646380 0.265563 -1.333319 0.000477 0.000631 0.020027 0.020043 0.011961 0.000366 -0.000604 0.162096 0.027506 -0.086514 0.009171 0.077343 19.311609 21.518841 -0.446056 -0.000055 19.033721 -0.000566 17.382266 -0.000016 5 H 5.587207 0.799836 5.996986 0.130262 1.552242 0.12959731E+02 0.14252848E+03 2.155465 2.055245 -1.531242 2.137605 0.992748 3.935822 11.396844 0.455657 1.222257 -0.722189 -0.020541 0.033461 -0.008365 0.040144 -0.008942 0.009216 -0.005612 -0.008493 -0.023438 -0.014028 -0.003598 0.017627 2.182906 2.321961 -0.481712 -0.048077 2.536903 0.011013 1.689854 0.000009 6 H -1.015731 -0.799791 5.996986 0.130393 1.556832 0.13007140E+02 0.14318852E+03 2.160024 2.059200 -1.531511 2.136978 0.992731 3.941807 11.421790 0.455128 1.222493 -0.722114 0.020345 -0.033399 -0.008277 0.039974 -0.008985 -0.009273 0.005719 -0.008417 -0.023831 -0.014135 -0.003638 0.017774 2.187641 2.327222 -0.483742 0.048223 2.543048 -0.011020 1.692654 0.000009 7 H 5.587259 0.799817 0.976253 0.130259 1.552319 0.12960523E+02 0.14253941E+03 2.155542 2.055312 -1.531290 2.137584 0.992748 3.935896 11.397158 0.455648 1.222261 -0.722188 -0.039044 0.004064 0.008373 0.040138 -0.002293 -0.009042 0.005884 0.019277 -0.023452 -0.014030 -0.003603 0.017633 2.182985 2.872331 -0.218068 0.030712 1.986720 -0.038601 1.689903 0.000009 8 H 4.176587 7.445687 0.976253 0.130399 1.556798 0.13006760E+02 0.14318288E+03 2.159958 2.059140 -1.531588 2.136939 0.992731 3.941792 11.421582 0.455145 1.222458 -0.722121 0.038911 -0.003915 0.008270 0.039972 -0.002347 0.009170 -0.005890 0.019281 -0.023818 -0.014135 -0.003640 0.017775 2.187573 2.879662 -0.218973 -0.030771 1.990449 0.038723 1.692609 0.000009 9 H -2.991218 3.322965 7.949492 0.130262 1.552241 0.12959723E+02 0.14252837E+03 2.155465 2.055245 -1.531242 2.137605 0.992748 3.935821 11.396843 0.455656 1.222258 -0.722189 0.020541 -0.033461 0.008365 0.040144 -0.008942 0.009216 -0.005612 -0.008493 -0.023438 -0.014028 -0.003598 0.017627 2.182906 2.321961 -0.481712 -0.048077 2.536903 0.011013 1.689853 0.000009 10 H 3.611720 4.922592 7.949492 0.130393 1.556832 0.13007142E+02 0.14318856E+03 2.160025 2.059200 -1.531510 2.136979 0.992731 3.941808 11.421796 0.455128 1.222493 -0.722114 -0.020345 0.033399 0.008277 0.039974 -0.008985 -0.009273 0.005719 -0.008417 -0.023832 -0.014135 -0.003638 0.017774 2.187642 2.327223 -0.483743 0.048223 2.543049 -0.011020 1.692654 0.000009 11 H -2.991270 3.322984 12.970225 0.130259 1.552322 0.12960552E+02 0.14253981E+03 2.155545 2.055314 -1.531292 2.137583 0.992748 3.935900 11.397175 0.455648 1.222262 -0.722188 0.039044 -0.004064 -0.008373 0.040138 -0.002293 -0.009042 0.005884 0.019277 -0.023452 -0.014030 -0.003603 0.017633 2.182988 2.872336 -0.218068 0.030712 1.986723 -0.038601 1.689905 0.000009 12 H -1.580598 -3.322886 12.970225 0.130399 1.556802 0.13006808E+02 0.14318357E+03 2.159963 2.059146 -1.531591 2.136938 0.992731 3.941799 11.421616 0.455144 1.222460 -0.722121 -0.038911 0.003915 -0.008270 0.039972 -0.002347 0.009170 -0.005890 0.019281 -0.023818 -0.014135 -0.003640 0.017775 2.187579 2.879671 -0.218974 -0.030771 1.990454 0.038724 1.692612 0.000009 13 C 5.463104 -1.322555 6.158486 0.672560 21.942706 0.23143713E+03 0.47160748E+04 7.305127 5.455535 -0.092090 2.038896 0.999367 21.618981 60.691965 0.623283 0.482251 -1.010976 -0.032547 -0.032088 -0.005094 0.045988 -0.013136 0.045381 0.004728 0.051235 0.352043 -0.088793 -0.041191 0.129984 8.457874 10.198269 1.623881 -1.493800 10.613956 0.602121 4.561397 0.000006 14 C 6.199411 -0.031310 6.068949 -0.158723 37.861291 0.45896501E+03 0.10894459E+05 9.674971 7.060206 0.137129 2.021838 0.999491 29.306297 83.574585 0.633568 0.407274 -1.074349 0.015166 0.017777 0.012659 0.026576 -0.008200 0.002544 0.008012 -0.016274 0.240805 -0.051912 -0.028955 0.080867 11.480829 17.091612 4.615023 -0.458301 12.269570 -0.283273 5.081304 0.000009 15 C -0.891632 1.322601 6.158486 0.670906 21.972700 0.23180562E+03 0.47254105E+04 7.311544 5.459843 -0.097897 2.036684 0.999397 21.635755 60.748607 0.623050 0.482245 -1.010990 0.032299 0.031514 -0.004413 0.045341 -0.013760 -0.045504 -0.004697 0.053530 0.353007 -0.090241 -0.040175 0.130416 8.465754 10.206961 1.626412 1.495188 10.625481 -0.602815 4.564820 0.000006 16 C -1.627937 0.031356 6.068949 -0.156685 37.750412 0.45735207E+03 0.10846100E+05 9.653919 7.045623 0.143924 2.024523 0.999489 29.258372 83.386093 0.634547 0.407023 -1.074566 -0.016223 -0.016898 0.012412 0.026510 -0.007740 -0.002644 -0.008216 -0.014347 0.239852 -0.050781 -0.029799 0.080580 11.454582 17.048728 4.597681 0.456241 12.244212 0.282670 5.070807 0.000008 17 C 7.447644 1.828854 0.814753 0.672550 21.942911 0.23143902E+03 0.47161328E+04 7.305201 5.455577 -0.091898 2.038951 0.999369 21.619309 60.693423 0.623276 0.482254 -1.010972 0.014850 0.043238 0.005109 0.046001 -0.028210 -0.015356 0.042987 -0.011637 0.352042 -0.088809 -0.041187 0.129996 8.457970 9.270807 1.179497 1.188521 11.541649 -1.086969 4.561454 0.000006 18 C 6.601346 0.606872 0.904290 -0.158706 37.859763 0.45894224E+03 0.10893757E+05 9.674599 7.059938 0.137037 2.021813 0.999491 29.305710 83.571651 0.633594 0.407263 -1.074359 -0.009494 -0.021334 -0.012679 0.026572 0.001235 0.006123 0.005762 0.022990 0.240829 -0.051925 -0.028950 0.080875 11.480380 9.572866 1.012414 -0.057418 19.787156 -0.535700 5.081116 0.000008 19 C 2.316205 6.416649 0.814753 0.670907 21.972604 0.23180497E+03 0.47253875E+04 7.311471 5.459798 -0.097900 2.036685 0.999397 21.635685 60.748083 0.623060 0.482238 -1.010995 -0.014456 -0.042751 0.004418 0.045344 -0.029496 0.015430 -0.043081 -0.012112 0.353055 -0.090265 -0.040174 0.130439 8.465666 9.279672 1.182065 -1.189704 11.552557 1.087873 4.564768 0.000006 20 C 3.162501 7.638632 0.904290 -0.156702 37.751777 0.45737108E+03 0.10846662E+05 9.654152 7.045779 0.143768 2.024481 0.999490 29.258980 83.388207 0.634539 0.407025 -1.074566 0.008239 0.021926 -0.012396 0.026501 0.000748 -0.006252 -0.005923 0.021077 0.239929 -0.050805 -0.029798 0.080603 11.454885 9.558156 1.008443 0.057770 19.735585 0.533594 5.070913 0.000009 21 C -2.867115 5.445356 7.787992 0.672560 21.942705 0.23143711E+03 0.47160742E+04 7.305126 5.455535 -0.092090 2.038896 0.999367 21.618980 60.691958 0.623283 0.482251 -1.010976 0.032547 0.032088 0.005094 0.045988 -0.013136 0.045381 0.004728 0.051235 0.352043 -0.088793 -0.041191 0.129984 8.457873 10.198267 1.623880 -1.493799 10.613954 0.602121 4.561396 0.000006 22 C -3.603422 4.154111 7.877529 -0.158723 37.861292 0.45896505E+03 0.10894460E+05 9.674971 7.060207 0.137129 2.021838 0.999491 29.306297 83.574585 0.633568 0.407274 -1.074349 -0.015166 -0.017777 -0.012659 0.026576 -0.008200 0.002544 0.008012 -0.016274 0.240805 -0.051912 -0.028955 0.080867 11.480829 17.091613 4.615022 -0.458301 12.269570 -0.283273 5.081304 0.000008 23 C 3.487621 2.800200 7.787992 0.670906 21.972700 0.23180562E+03 0.47254105E+04 7.311544 5.459843 -0.097898 2.036684 0.999397 21.635755 60.748609 0.623050 0.482245 -1.010990 -0.032300 -0.031514 0.004413 0.045341 -0.013760 -0.045504 -0.004697 0.053530 0.353007 -0.090241 -0.040175 0.130416 8.465754 10.206961 1.626412 1.495188 10.625481 -0.602815 4.564820 0.000006 24 C 4.223926 4.091445 7.877529 -0.156685 37.750392 0.45735180E+03 0.10846091E+05 9.653915 7.045620 0.143925 2.024523 0.999489 29.258363 83.386055 0.634547 0.407023 -1.074566 0.016223 0.016898 -0.012412 0.026510 -0.007740 -0.002643 -0.008216 -0.014347 0.239852 -0.050781 -0.029799 0.080580 11.454577 17.048719 4.597677 0.456240 12.244207 0.282670 5.070804 0.000009 25 C -4.851655 2.293947 13.131725 0.672550 21.942910 0.23143903E+03 0.47161330E+04 7.305201 5.455577 -0.091898 2.038951 0.999369 21.619310 60.693425 0.623276 0.482254 -1.010972 -0.014850 -0.043238 -0.005109 0.046001 -0.028210 -0.015356 0.042987 -0.011637 0.352042 -0.088809 -0.041187 0.129996 8.457970 9.270806 1.179497 1.188521 11.541649 -1.086969 4.561454 0.000006 26 C -4.005357 3.515929 13.042188 -0.158705 37.859749 0.45894202E+03 0.10893751E+05 9.674596 7.059936 0.137037 2.021813 0.999491 29.305705 83.571633 0.633595 0.407263 -1.074359 0.009494 0.021334 0.012679 0.026572 0.001235 0.006123 0.005762 0.022990 0.240829 -0.051925 -0.028950 0.080875 11.480376 9.572866 1.012410 -0.057417 19.787148 -0.535700 5.081115 0.000008 27 C 0.279784 -2.293848 13.131725 0.670907 21.972602 0.23180495E+03 0.47253869E+04 7.311469 5.459797 -0.097899 2.036686 0.999397 21.635684 60.748072 0.623060 0.482238 -1.010995 0.014456 0.042750 -0.004418 0.045344 -0.029496 0.015430 -0.043081 -0.012112 0.353055 -0.090265 -0.040174 0.130439 8.465664 9.279671 1.182066 -1.189704 11.552554 1.087872 4.564766 0.000006 28 C -0.566512 -3.515831 13.042188 -0.156703 37.751783 0.45737113E+03 0.10846663E+05 9.654153 7.045779 0.143767 2.024481 0.999490 29.258985 83.388232 0.634539 0.407025 -1.074566 -0.008239 -0.021926 0.012396 0.026501 0.000748 -0.006252 -0.005923 0.021076 0.239929 -0.050805 -0.029798 0.080603 11.454886 9.558160 1.008440 0.057770 19.735585 0.533594 5.070913 0.000009 29 C 2.946946 -0.416358 10.459859 0.529613 23.136921 0.26430103E+03 0.55445719E+04 7.371423 5.745142 0.047485 2.069502 0.999335 22.915521 64.398145 0.623452 0.468311 -1.022634 0.128667 -0.081027 -0.000003 0.152055 0.115915 -0.013271 -0.021114 -0.111069 -0.284602 -0.097145 -0.081098 0.178242 8.246833 6.569179 -1.434389 0.358792 5.194580 0.569847 12.976740 0.000002 30 C 1.624438 0.416437 10.459859 0.528972 23.155201 0.26455470E+03 0.55507692E+04 7.371758 5.745394 0.054806 2.071357 0.999395 22.927196 64.418770 0.623897 0.467903 -1.022941 -0.128016 0.080636 0.000003 0.151296 0.115758 0.013311 0.021115 -0.110937 -0.282636 -0.096503 -0.081255 0.177758 8.247190 6.569408 -1.434416 -0.358763 5.194760 -0.569674 12.977402 0.000002 31 C -0.350957 4.539159 3.486619 0.529613 23.136921 0.26430104E+03 0.55445717E+04 7.371422 5.745141 0.047486 2.069502 0.999335 22.915516 64.398112 0.623452 0.468310 -1.022634 -0.128667 0.081027 0.000003 0.152055 0.115915 -0.013271 -0.021114 -0.111069 -0.284602 -0.097145 -0.081097 0.178242 8.246831 6.569177 -1.434388 0.358792 5.194579 0.569846 12.976738 0.000002 32 C 0.971551 3.706364 3.486619 0.528973 23.155199 0.26455467E+03 0.55507682E+04 7.371755 5.745393 0.054807 2.071358 0.999395 22.927191 64.418739 0.623897 0.467902 -1.022941 0.128017 -0.080636 -0.000003 0.151296 0.115758 0.013311 0.021115 -0.110936 -0.282635 -0.096503 -0.081255 0.177758 8.247187 6.569405 -1.434415 -0.358763 5.194758 -0.569673 12.977399 0.000002 33 O 3.360441 -0.802252 9.349998 -0.603949 38.944185 0.58353297E+03 0.14353521E+05 9.167867 7.551530 0.226433 2.094972 0.997877 29.032980 77.821431 0.679481 0.366468 -1.130349 0.041132 -0.010854 0.088758 0.098426 0.100491 -0.033081 0.012322 -0.064965 0.101646 -0.129638 0.039203 0.090435 10.285995 6.855906 -0.720674 -2.221447 7.108361 2.417345 16.893719 0.000003 34 O 4.259705 -1.251065 6.510774 -0.737648 51.035591 0.75236850E+03 0.19719734E+05 11.008405 8.589456 0.087797 2.019111 0.997201 31.471737 87.070597 0.635483 0.367732 -1.129412 0.066295 -0.018454 -0.013909 0.070207 0.016723 0.004709 0.008040 0.128677 0.265203 -0.110950 0.021793 0.089158 12.829863 20.259219 -0.274836 -5.015080 9.472123 1.188193 8.758247 0.000001 35 O 2.060548 5.815324 5.915538 -0.611642 33.393134 0.53203946E+03 0.12728937E+05 8.134549 7.088213 0.620461 2.238331 0.998062 28.025913 72.973489 0.722931 0.354129 -1.145370 0.040772 0.035573 -0.057083 0.078652 -0.063814 0.026731 0.031177 -0.072921 0.122475 -0.104346 0.039050 0.065295 8.711991 7.408874 -1.400354 -0.207670 12.808702 1.542450 5.918396 0.000006 36 O 1.210966 0.802322 9.349998 -0.603629 38.934858 0.58333094E+03 0.14347574E+05 9.167546 7.551293 0.226299 2.095114 0.997832 29.025535 77.803503 0.679335 0.366572 -1.130248 -0.040993 0.010827 0.089186 0.098751 0.100900 0.033035 -0.012306 -0.065074 0.102294 -0.130102 0.039374 0.090728 10.285591 6.855508 -0.720506 2.221361 7.108206 -2.416894 16.893059 0.000004 37 O 0.311760 1.251114 6.510774 -0.737364 51.013625 0.75205338E+03 0.19709356E+05 11.004694 8.587435 0.089689 2.019580 0.997221 31.467722 87.054029 0.635584 0.367713 -1.129430 -0.066404 0.018969 -0.014073 0.070480 0.016224 -0.004261 -0.008078 0.129369 0.265200 -0.111170 0.022080 0.089090 12.824586 20.249209 -0.274498 5.012657 9.468896 -1.187690 8.755652 0.000001 38 O -1.440004 2.430218 5.915538 -0.610908 33.352696 0.53119260E+03 0.12703076E+05 8.126110 7.080870 0.625109 2.239839 0.998102 28.014715 72.918120 0.723597 0.353959 -1.145556 -0.040053 -0.036112 -0.057495 0.078828 -0.064689 -0.026795 -0.031266 -0.073555 0.121114 -0.105076 0.039332 0.065744 8.702903 7.400983 -1.400016 0.207677 12.795040 -1.540806 5.912685 0.000006 39 O 3.473609 -0.622491 11.569719 -0.603944 38.944934 0.58354423E+03 0.14353898E+05 9.168075 7.551685 0.226522 2.095008 0.997878 29.032958 77.822171 0.679461 0.366476 -1.130341 0.027557 -0.032400 -0.088748 0.098414 0.088278 0.025415 -0.024514 -0.115957 0.101667 -0.129650 0.039212 0.090438 10.286240 7.623010 -0.353152 3.139952 6.341487 -0.958742 16.894222 0.000003 40 O 6.863170 2.883205 0.462465 -0.737671 51.036775 0.75238778E+03 0.19720370E+05 11.008553 8.589555 0.087818 2.019112 0.997202 31.472173 87.072164 0.635480 0.367732 -1.129413 0.045296 -0.051805 0.013897 0.070204 -0.039663 0.005232 0.007735 -0.106683 0.265225 -0.110951 0.021783 0.089168 12.830038 11.700676 -4.375865 3.238725 18.031010 -4.009339 8.758430 0.000001 41 O -0.459727 1.812941 1.057701 -0.611632 33.395027 0.53207515E+03 0.12730049E+05 8.135003 7.088575 0.620532 2.238359 0.998065 28.026199 72.975806 0.722891 0.354141 -1.145356 -0.014480 -0.052150 0.057067 0.078651 -0.011559 0.016568 0.037566 0.145145 0.122492 -0.104333 0.039040 0.065294 8.712500 12.892604 1.226962 1.480883 7.326202 0.479261 5.918693 0.000006 42 O 1.097752 0.622579 11.569719 -0.603631 38.934876 0.58333412E+03 0.14347665E+05 9.167539 7.551305 0.226333 2.095127 0.997835 29.025554 77.803468 0.679336 0.366571 -1.130249 -0.027478 0.032269 -0.089199 0.098756 0.088566 -0.025376 0.024495 -0.116529 0.102310 -0.130105 0.039376 0.090729 10.285572 7.622641 -0.352968 -3.139534 6.341166 0.958929 16.892910 0.000004 43 O 2.900687 5.362296 0.462465 -0.737370 51.015190 0.75208062E+03 0.19710266E+05 11.004982 8.587641 0.089672 2.019578 0.997221 31.468030 87.055573 0.635570 0.367718 -1.129426 -0.045799 0.051693 0.014079 0.070483 -0.040253 -0.005446 -0.007340 -0.106388 0.265166 -0.111184 0.022104 0.089080 12.824952 11.696214 -4.373176 -3.237237 18.022836 4.007379 8.755806 0.000001 44 O 1.080372 6.432564 1.057701 -0.610906 33.353642 0.53121227E+03 0.12703676E+05 8.126312 7.081045 0.624885 2.239773 0.998101 28.014931 72.919279 0.723581 0.353963 -1.145551 0.015256 0.051737 0.057488 0.078831 -0.011867 -0.016607 -0.037654 0.146932 0.121110 -0.105070 0.039335 0.065735 8.703127 12.879324 1.224871 -1.479280 7.317236 -0.478547 5.912821 0.000006 45 O -0.764452 4.925053 4.596480 -0.603949 38.944146 0.58353231E+03 0.14353501E+05 9.167859 7.551524 0.226434 2.094972 0.997877 29.032973 77.821392 0.679481 0.366468 -1.130349 -0.041132 0.010854 -0.088758 0.098426 0.100491 -0.033081 0.012322 -0.064965 0.101646 -0.129638 0.039203 0.090435 10.285986 6.855900 -0.720673 -2.221445 7.108355 2.417342 16.893702 0.000003 46 O -1.663716 5.373866 7.435704 -0.737648 51.035587 0.75236841E+03 0.19719731E+05 11.008404 8.589455 0.087797 2.019111 0.997201 31.471735 87.070585 0.635483 0.367732 -1.129412 -0.066295 0.018453 0.013909 0.070207 0.016723 0.004709 0.008040 0.128677 0.265203 -0.110950 0.021793 0.089158 12.829862 20.259217 -0.274837 -5.015079 9.472122 1.188193 8.758246 0.000001 47 O 0.535441 -1.692523 8.030940 -0.611642 33.393145 0.53203968E+03 0.12728944E+05 8.134550 7.088214 0.620461 2.238331 0.998062 28.025920 72.973508 0.722931 0.354128 -1.145370 -0.040772 -0.035573 0.057083 0.078653 -0.063814 0.026731 0.031177 -0.072921 0.122475 -0.104345 0.039050 0.065295 8.711992 7.408875 -1.400354 -0.207669 12.808704 1.542450 5.918396 0.000006 48 O 1.385023 3.320479 4.596480 -0.603629 38.934841 0.58333065E+03 0.14347565E+05 9.167542 7.551291 0.226299 2.095113 0.997832 29.025533 77.803489 0.679335 0.366572 -1.130248 0.040993 -0.010826 -0.089186 0.098751 0.100900 0.033034 -0.012306 -0.065073 0.102294 -0.130101 0.039374 0.090728 10.285587 6.855506 -0.720505 2.221359 7.108203 -2.416892 16.893052 0.000004 49 O 2.284229 2.871687 7.435704 -0.737364 51.013632 0.75205350E+03 0.19709360E+05 11.004695 8.587436 0.089690 2.019580 0.997221 31.467723 87.054032 0.635584 0.367713 -1.129430 0.066405 -0.018968 0.014073 0.070480 0.016224 -0.004261 -0.008078 0.129369 0.265200 -0.111170 0.022080 0.089090 12.824586 20.249211 -0.274499 5.012657 9.468896 -1.187691 8.755652 0.000001 50 O 4.035993 1.692583 8.030940 -0.610908 33.352700 0.53119269E+03 0.12703078E+05 8.126110 7.080870 0.625110 2.239839 0.998102 28.014719 72.918128 0.723597 0.353959 -1.145556 0.040053 0.036112 0.057495 0.078829 -0.064689 -0.026795 -0.031266 -0.073555 0.121114 -0.105077 0.039332 0.065744 8.702903 7.400983 -1.400016 0.207677 12.795040 -1.540806 5.912685 0.000006 51 O -0.877620 4.745292 2.376759 -0.603944 38.944863 0.58354294E+03 0.14353857E+05 9.168061 7.551674 0.226524 2.095008 0.997878 29.032942 77.822085 0.679462 0.366476 -1.130341 -0.027557 0.032400 0.088748 0.098414 0.088278 0.025415 -0.024514 -0.115957 0.101666 -0.129649 0.039211 0.090438 10.286223 7.622998 -0.353151 3.139946 6.341478 -0.958740 16.894193 0.000003 52 O -4.267181 1.239596 13.484013 -0.737672 51.036793 0.75238813E+03 0.19720382E+05 11.008556 8.589558 0.087818 2.019111 0.997202 31.472178 87.072185 0.635480 0.367732 -1.129413 -0.045296 0.051805 -0.013897 0.070204 -0.039663 0.005232 0.007735 -0.106683 0.265225 -0.110951 0.021783 0.089168 12.830042 11.700679 -4.375866 3.238726 18.031015 -4.009339 8.758432 0.000001 53 O 3.055716 2.309860 12.888777 -0.611632 33.395036 0.53207533E+03 0.12730055E+05 8.135005 7.088577 0.620532 2.238359 0.998065 28.026200 72.975814 0.722891 0.354141 -1.145356 0.014480 0.052150 -0.057068 0.078651 -0.011559 0.016568 0.037566 0.145145 0.122493 -0.104334 0.039040 0.065294 8.712502 12.892607 1.226963 1.480884 7.326204 0.479261 5.918694 0.000006 54 O 1.498237 3.500222 2.376759 -0.603631 38.934830 0.58333327E+03 0.14347638E+05 9.167530 7.551298 0.226334 2.095127 0.997835 29.025543 77.803411 0.679336 0.366571 -1.130250 0.027479 -0.032269 0.089199 0.098756 0.088566 -0.025376 0.024495 -0.116529 0.102309 -0.130105 0.039376 0.090729 10.285562 7.622633 -0.352967 -3.139531 6.341160 0.958928 16.892893 0.000004 55 O -0.304698 -1.239495 13.484013 -0.737371 51.015213 0.75208105E+03 0.19710280E+05 11.004986 8.587644 0.089672 2.019578 0.997221 31.468036 87.055599 0.635570 0.367718 -1.129426 0.045799 -0.051693 -0.014079 0.070483 -0.040253 -0.005446 -0.007340 -0.106388 0.265166 -0.111184 0.022104 0.089080 12.824956 11.696218 -4.373176 -3.237238 18.022842 4.007380 8.755808 0.000001 56 O 1.515617 -2.309763 12.888777 -0.610906 33.353635 0.53121212E+03 0.12703671E+05 8.126311 7.081044 0.624886 2.239774 0.998102 28.014927 72.919264 0.723581 0.353963 -1.145551 -0.015256 -0.051737 -0.057488 0.078831 -0.011867 -0.016607 -0.037654 0.146932 0.121111 -0.105070 0.039335 0.065735 8.703126 12.879323 1.224872 -1.479280 7.317235 -0.478547 5.912820 0.000006 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000228 The total net atomic charge of the unit cell is 0.000000 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= 25836 The rms potential error without charges in kcal/mol is= 7.91800 The rms potential error with partial charges in kcal/mol is= 1.23529 The RRMSE value at monopole order= 0.15601 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.22167 The RRMSE value at monopole order with cloud penetration is= 0.15429 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.95318 The RRMSE value at dipole order= 0.12038 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.93063 The RRMSE value at dipole order with cloud penetration= 0.11753 ****************************************************** 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.