58 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.114900 0.000000 0.000000 }, { -4.319170 9.146364 0.000000 }, { -1.778098 -2.806053 10.975269 }] In 0.476306 5.124446 2.743817 1.201107 In 3.541326 1.215865 8.231452 1.201105 H -0.171594 5.597033 6.233953 0.118180 H 2.545249 6.733535 0.633273 0.137838 H -2.005787 2.702455 10.228951 0.118181 H -0.095246 2.566514 4.854361 0.137838 H 4.189226 0.743278 4.741316 0.118180 H 1.472383 -0.393224 10.341996 0.137835 H 6.023419 3.637856 0.746318 0.118179 H 4.112878 3.773797 6.120908 0.137836 C -0.161305 6.468862 5.911280 0.063860 C 2.681765 5.847559 0.385232 0.082182 C 1.898845 2.718860 10.433091 0.075822 C -0.017215 7.957295 4.174992 0.084483 C 0.098045 8.171113 2.676868 0.557354 C 2.767258 3.760493 9.778965 0.523013 C -2.789742 2.320871 10.551624 0.063863 C 0.764188 2.821391 5.102403 0.082181 C 1.480891 2.059278 6.029813 0.075820 C -2.296026 4.361054 1.312642 0.084478 C -2.440154 4.165528 2.810766 0.557358 C 0.909820 0.829230 6.683939 0.523008 C 4.178937 -0.128551 5.063989 0.063859 C 1.335867 0.492752 10.590037 0.082182 C 2.118787 3.621451 0.542178 0.075818 C 4.034847 -1.616984 6.800277 0.084480 C 3.919587 -1.830802 8.298401 0.557353 C 1.250374 2.579818 1.196304 0.523008 C 6.807374 4.019440 0.423645 0.063864 C 3.253444 3.518920 5.872866 0.082184 C 2.536741 4.281033 4.945456 0.075819 C 6.313658 1.979257 9.662627 0.084481 C 6.457786 2.174783 8.164503 0.557350 C 3.107812 5.511081 4.291330 0.523021 N -0.027349 6.683454 4.599735 -0.194316 N 1.926254 4.880982 0.916435 -0.199020 N -1.148487 4.914162 0.887899 -0.194317 N 1.315601 3.917298 4.571200 -0.199021 N 4.044981 -0.343143 6.375534 -0.194317 N 2.091378 1.459329 10.058834 -0.199021 N 5.166119 1.426149 10.087370 -0.194318 N 2.702031 2.423013 6.404069 -0.199021 O 0.216652 7.122150 1.960183 -0.535344 O 4.361710 0.163078 2.245540 -0.405356 O 3.500537 3.356879 8.839482 -0.534120 O 2.713109 4.916924 10.221268 -0.375120 O -1.440986 4.506197 3.527451 -0.535339 O 6.621715 3.729640 3.242094 -0.405362 O 1.587904 0.338513 7.623422 -0.534120 O -0.159002 0.384385 6.241635 -0.375110 O 3.800980 -0.781839 9.015086 -0.535341 O -0.344078 6.177233 8.729729 -0.405359 O 0.517095 2.983432 2.135787 -0.534119 O 1.304523 1.423387 0.754001 -0.375119 O 5.458618 1.834114 7.447818 -0.535341 O -2.604083 2.610671 7.733175 -0.405356 O 2.429728 6.001798 3.351847 -0.534121 O 4.176634 5.955926 4.733634 -0.375142 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 In 0.476306 5.124446 2.743817 1.201107 173.268887 0.40101664E+04 0.14924923E+06 21.311040 17.635793 1.689003 2.191606 0.995918 78.711445 208.008961 0.565845 0.290843 -1.281517 -0.021000 0.013303 0.000003 0.024859 0.048168 -0.041739 -0.065871 -0.045484 -0.352692 -0.141544 0.005515 0.136028 25.356511 26.114468 -3.133471 2.745975 23.154940 4.333416 26.800125 0.012383 2 In 3.541326 1.215865 8.231452 1.201105 173.268999 0.40101735E+04 0.14924955E+06 21.311041 17.635801 1.688996 2.191604 0.995918 78.711501 208.009128 0.565845 0.290843 -1.281518 0.020991 -0.013311 -0.000003 0.024856 0.048167 -0.041739 -0.065870 -0.045490 -0.352694 -0.141544 0.005515 0.136029 25.356504 26.114377 -3.133497 2.745913 23.154998 4.333411 26.800137 0.012367 3 H -0.171594 5.597033 6.233953 0.118180 1.115292 0.81107917E+01 0.80312430E+02 1.810312 1.690521 -1.170918 2.336636 0.995922 3.581686 10.241092 0.468142 1.321324 -0.699668 -0.006693 -0.043023 0.013881 0.045700 0.002134 0.001350 -0.005414 -0.019541 -0.024101 -0.010076 -0.005131 0.015207 1.860273 1.411681 -0.083250 -0.033308 2.509313 -0.219666 1.659827 0.000987 4 H 2.545249 6.733535 0.633273 0.137838 1.156645 0.85444562E+01 0.85819629E+02 1.876658 1.754618 -1.212480 2.334836 0.995949 3.502952 10.127611 0.451328 1.351176 -0.694927 -0.007629 0.048027 0.015393 0.051007 -0.003015 0.000100 0.008448 -0.026208 -0.015240 -0.011218 -0.007701 0.018919 1.917168 1.623792 -0.191301 -0.182665 2.432132 0.261460 1.695580 0.000815 5 H -2.005787 2.702455 10.228951 0.118181 1.115297 0.81108319E+01 0.80312930E+02 1.810316 1.690525 -1.170922 2.336634 0.995922 3.581696 10.241128 0.468141 1.321323 -0.699668 0.036046 0.024423 -0.013881 0.045700 0.008901 -0.005472 -0.001092 0.009120 -0.024101 -0.010076 -0.005132 0.015208 1.860278 2.373469 0.370932 -0.184410 1.547534 -0.123919 1.659831 0.000985 6 H -0.095246 2.566514 4.854361 0.137838 1.156625 0.85442600E+01 0.85817099E+02 1.876632 1.754595 -1.212464 2.334847 0.995949 3.502905 10.127416 0.451332 1.351172 -0.694928 -0.046686 -0.013610 -0.015392 0.051007 0.008205 0.007596 0.003696 0.021305 -0.015243 -0.011216 -0.007702 0.018918 1.917141 2.432435 0.190577 0.314418 1.623431 -0.053525 1.695558 0.000813 7 H 4.189226 0.743278 4.741316 0.118180 1.115293 0.81107986E+01 0.80312536E+02 1.810314 1.690524 -1.170917 2.336637 0.995922 3.581691 10.241117 0.468141 1.321326 -0.699668 0.006693 0.043023 -0.013881 0.045700 0.002134 0.001350 -0.005414 -0.019542 -0.024100 -0.010076 -0.005132 0.015207 1.860276 1.411682 -0.083250 -0.033308 2.509316 -0.219666 1.659830 0.000985 8 H 1.472383 -0.393224 10.341996 0.137835 1.156646 0.85444652E+01 0.85819786E+02 1.876664 1.754623 -1.212480 2.334837 0.995949 3.502953 10.127634 0.451325 1.351183 -0.694926 0.007629 -0.048027 -0.015393 0.051008 -0.003015 0.000100 0.008448 -0.026208 -0.015241 -0.011217 -0.007701 0.018919 1.917175 1.623797 -0.191302 -0.182666 2.432142 0.261462 1.695585 0.000812 9 H 6.023419 3.637856 0.746318 0.118179 1.115312 0.81109701E+01 0.80314618E+02 1.810329 1.690537 -1.170945 2.336621 0.995921 3.581725 10.241222 0.468141 1.321319 -0.699669 -0.036046 -0.024423 0.013880 0.045700 0.008901 -0.005472 -0.001091 0.009120 -0.024105 -0.010077 -0.005131 0.015208 1.860292 2.373489 0.370936 -0.184412 1.547545 -0.123920 1.659843 0.000985 10 H 4.112878 3.773797 6.120908 0.137836 1.156664 0.85446412E+01 0.85822059E+02 1.876688 1.754644 -1.212494 2.334828 0.995948 3.502995 10.127810 0.451321 1.351187 -0.694925 0.046687 0.013608 0.015394 0.051008 0.008203 0.007596 0.003698 0.021309 -0.015238 -0.011219 -0.007700 0.018919 1.917199 2.432515 0.190585 0.314433 1.623476 -0.053530 1.695607 0.000818 11 C -0.161305 6.468862 5.911280 0.063860 27.066269 0.33029086E+03 0.72689190E+04 7.915435 6.129131 0.153489 2.075440 0.999459 25.845838 72.517957 0.652530 0.426513 -1.055033 -0.016400 0.006090 -0.053123 0.055929 0.019548 0.015549 -0.018690 0.131874 -0.173334 -0.072077 -0.026638 0.098715 9.008205 4.347013 -0.854855 -1.142204 10.746974 1.803554 11.930629 0.004908 12 C 2.681765 5.847559 0.385232 0.082182 26.891983 0.32920917E+03 0.72497542E+04 7.922625 6.147814 0.091253 2.063202 0.999285 25.652417 72.342581 0.646032 0.430527 -1.051029 -0.029137 -0.033981 0.028330 0.052975 -0.010491 0.078494 -0.010340 0.032810 0.074186 -0.064821 -0.030476 0.095297 8.976546 9.246181 0.629227 -4.536767 9.004028 -0.008562 8.679429 0.003552 13 C 1.898845 2.718860 10.433091 0.075822 31.592832 0.39447656E+03 0.90083283E+04 8.755476 6.688382 0.207828 2.088442 0.999561 25.922353 72.310082 0.630712 0.425258 -1.063696 -0.008573 -0.054881 0.004062 0.055695 -0.012595 0.064160 0.002951 0.028405 0.074054 -0.056401 -0.022364 0.078765 10.151975 10.734274 1.402478 -5.379601 10.260763 -0.615458 9.460889 0.013572 14 C -0.017215 7.957295 4.174992 0.084483 31.966526 0.38758432E+03 0.87898053E+04 8.768630 6.592223 0.152006 2.072550 0.999456 25.605499 70.594692 0.642339 0.420464 -1.069411 0.003795 -0.042879 0.042934 0.060798 0.013455 0.014553 -0.006964 0.120994 -0.163752 -0.058850 -0.031717 0.090566 10.288286 4.583359 -0.931447 -1.283025 11.534700 1.883688 14.746800 0.014610 15 C 0.098045 8.171113 2.676868 0.557354 24.366579 0.25335388E+03 0.52356743E+04 7.595397 5.593661 -0.006183 2.059723 0.999267 22.073534 60.679913 0.639978 0.463123 -1.030057 0.010523 -0.014180 -0.081142 0.083041 0.015308 0.012335 0.008598 0.197445 -0.120568 -0.081253 -0.039788 0.121041 8.814383 4.200911 -0.960129 -0.541139 11.820441 0.168948 10.421799 0.000401 16 C 2.767258 3.760493 9.778965 0.523013 23.545853 0.26763060E+03 0.56139267E+04 7.435379 5.759270 0.020089 2.059150 0.999422 22.709882 63.150197 0.628268 0.464762 -1.027883 0.050023 0.038513 -0.047503 0.079007 -0.013763 0.070455 -0.038550 0.109070 0.042760 -0.080341 -0.030007 0.110348 8.278336 7.000321 0.536317 -2.879380 10.124928 0.876533 7.709759 -0.001040 17 C -2.789742 2.320871 10.551624 0.063863 27.066267 0.33029067E+03 0.72689142E+04 7.915432 6.129128 0.153488 2.075439 0.999459 25.845850 72.518000 0.652530 0.426513 -1.055033 -0.012510 0.012229 0.053123 0.055929 -0.038500 -0.023541 0.006079 -0.113972 -0.173335 -0.072077 -0.026636 0.098714 9.008203 10.240177 1.928065 2.118586 4.853811 -0.262698 11.930620 0.004900 18 C 0.764188 2.821391 5.102403 0.082181 26.891793 0.32920664E+03 0.72496805E+04 7.922579 6.147785 0.091289 2.063216 0.999285 25.652283 72.341992 0.646035 0.430527 -1.051030 0.018286 0.040856 -0.028331 0.052974 -0.019332 -0.042869 0.066562 -0.004640 0.074174 -0.064823 -0.030472 0.095295 8.976488 8.562213 0.306265 1.929490 9.687881 -4.105975 8.679369 0.003546 19 C 1.480891 2.059278 6.029813 0.075820 31.592746 0.39447571E+03 0.90083043E+04 8.755468 6.688381 0.207836 2.088444 0.999561 25.922311 72.309956 0.630711 0.425259 -1.063695 0.045964 0.031181 -0.004059 0.055690 -0.018968 -0.024725 0.059273 0.001405 0.074048 -0.056397 -0.022362 0.078759 10.151960 9.264036 0.708201 1.740613 11.730974 -5.127277 9.460871 0.013569 20 C -2.296026 4.361054 1.312642 0.084478 31.966774 0.38758766E+03 0.87898990E+04 8.768662 6.592241 0.152003 2.072548 0.999456 25.605640 70.595124 0.642339 0.420463 -1.069412 0.040393 0.014879 -0.042941 0.060802 -0.038171 -0.012513 0.010185 -0.097654 -0.163760 -0.058853 -0.031716 0.090570 10.288326 10.986557 2.092313 2.251199 5.131564 -0.355814 14.746858 0.014608 21 C -2.440154 4.165528 2.810766 0.557358 24.366901 0.25335781E+03 0.52357735E+04 7.595439 5.593689 -0.006154 2.059728 0.999267 22.073739 60.680500 0.639979 0.463120 -1.030058 0.017310 -0.003462 0.081146 0.083044 -0.066517 0.002507 0.014827 -0.149095 -0.120591 -0.081256 -0.039795 0.121051 8.814432 11.172625 2.332097 0.383843 4.848809 -0.417182 10.421863 0.000399 22 C 0.909820 0.829230 6.683939 0.523008 23.545408 0.26762478E+03 0.56137716E+04 7.435294 5.759211 0.020079 2.059154 0.999422 22.709542 63.148981 0.628271 0.464762 -1.027883 -0.013460 -0.061676 0.047503 0.079004 -0.050849 -0.064937 0.047235 -0.048041 0.042750 -0.080335 -0.029993 0.110329 8.278239 9.140915 1.547201 2.022104 7.984129 -2.229345 7.709671 -0.001041 23 C 4.178937 -0.128551 5.063989 0.063859 27.066346 0.33029193E+03 0.72689491E+04 7.915451 6.129142 0.153483 2.075437 0.999459 25.845886 72.518152 0.652529 0.426513 -1.055033 0.016401 -0.006089 0.053123 0.055929 0.019548 0.015549 -0.018691 0.131871 -0.173332 -0.072077 -0.026636 0.098713 9.008225 4.347019 -0.854857 -1.142206 10.746999 1.803557 11.930657 0.004902 24 C 1.335867 0.492752 10.590037 0.082182 26.891906 0.32920808E+03 0.72497234E+04 7.922607 6.147800 0.091258 2.063205 0.999285 25.652374 72.342410 0.646033 0.430527 -1.051029 0.029137 0.033981 -0.028331 0.052975 -0.010491 0.078494 -0.010340 0.032810 0.074183 -0.064821 -0.030475 0.095296 8.976523 9.246155 0.629224 -4.536749 9.004016 -0.008558 8.679398 0.003544 25 C 2.118787 3.621451 0.542178 0.075818 31.592836 0.39447677E+03 0.90083324E+04 8.755470 6.688379 0.207835 2.088445 0.999561 25.922361 72.310059 0.630713 0.425257 -1.063697 0.008573 0.054881 -0.004062 0.055695 -0.012594 0.064159 0.002952 0.028403 0.074053 -0.056400 -0.022363 0.078763 10.151966 10.734266 1.402476 -5.379592 10.260755 -0.615454 9.460877 0.013575 26 C 4.034847 -1.616984 6.800277 0.084480 31.966577 0.38758499E+03 0.87898242E+04 8.768637 6.592227 0.152002 2.072549 0.999456 25.605529 70.594788 0.642339 0.420464 -1.069411 -0.003794 0.042879 -0.042937 0.060799 0.013455 0.014553 -0.006965 0.120995 -0.163756 -0.058851 -0.031716 0.090568 10.288295 4.583361 -0.931446 -1.283026 11.534705 1.883686 14.746818 0.014612 27 C 3.919587 -1.830802 8.298401 0.557353 24.366687 0.25335512E+03 0.52357071E+04 7.595421 5.593676 -0.006179 2.059723 0.999267 22.073601 60.680164 0.639977 0.463123 -1.030056 -0.010523 0.014178 0.081142 0.083041 0.015309 0.012336 0.008598 0.197450 -0.120578 -0.081254 -0.039791 0.121045 8.814411 4.200921 -0.960131 -0.541142 11.820478 0.168950 10.421835 0.000401 28 C 1.250374 2.579818 1.196304 0.523008 23.545899 0.26763132E+03 0.56139457E+04 7.435393 5.759282 0.020073 2.059144 0.999422 22.709903 63.150292 0.628266 0.464762 -1.027883 -0.050023 -0.038512 0.047502 0.079005 -0.013763 0.070456 -0.038550 0.109071 0.042762 -0.080342 -0.030008 0.110350 8.278350 7.000335 0.536319 -2.879384 10.124946 0.876535 7.709769 -0.001041 29 C 6.807374 4.019440 0.423645 0.063864 27.066363 0.33029181E+03 0.72689476E+04 7.915457 6.129143 0.153469 2.075432 0.999459 25.845921 72.518314 0.652528 0.426514 -1.055032 0.012511 -0.012228 -0.053123 0.055930 -0.038500 -0.023539 0.006079 -0.113972 -0.173340 -0.072077 -0.026638 0.098714 9.008233 10.240215 1.928074 2.118595 4.853825 -0.262698 11.930661 0.004902 30 C 3.253444 3.518920 5.872866 0.082184 26.892014 0.32920933E+03 0.72497604E+04 7.922632 6.147813 0.091240 2.063196 0.999285 25.652460 72.342785 0.646032 0.430527 -1.051029 -0.018289 -0.040857 0.028330 0.052975 -0.019339 -0.042869 0.066564 -0.004636 0.074189 -0.064822 -0.030479 0.095301 8.976557 8.562282 0.306263 1.929518 9.687949 -4.106015 8.679439 0.003553 31 C 2.536741 4.281033 4.945456 0.075819 31.593017 0.39447892E+03 0.90083930E+04 8.755490 6.688387 0.207832 2.088442 0.999561 25.922471 72.310388 0.630714 0.425256 -1.063697 -0.045966 -0.031193 0.004066 0.055699 -0.018971 -0.024729 0.059280 0.001410 0.074053 -0.056405 -0.022363 0.078769 10.151995 9.264055 0.708183 1.740632 11.731013 -5.127313 9.460917 0.013570 32 C 6.313658 1.979257 9.662627 0.084481 31.966597 0.38758529E+03 0.87898333E+04 8.768642 6.592230 0.152003 2.072549 0.999456 25.605536 70.594825 0.642339 0.420464 -1.069411 -0.040394 -0.014879 0.042937 0.060800 -0.038171 -0.012512 0.010185 -0.097653 -0.163755 -0.058851 -0.031717 0.090568 10.288301 10.986523 2.092305 2.251184 5.131555 -0.355819 14.746825 0.014607 33 C 6.457786 2.174783 8.164503 0.557350 24.366691 0.25335527E+03 0.52357111E+04 7.595426 5.593681 -0.006178 2.059724 0.999267 22.073594 60.680160 0.639976 0.463123 -1.030056 -0.017314 0.003461 -0.081143 0.083042 -0.066514 0.002508 0.014826 -0.149088 -0.120572 -0.081255 -0.039789 0.121043 8.814416 11.172602 2.332090 0.383841 4.848801 -0.417184 10.421844 0.000402 34 C 3.107812 5.511081 4.291330 0.523021 23.546227 0.26763555E+03 0.56140567E+04 7.435443 5.759315 0.020106 2.059149 0.999422 22.710150 63.151100 0.628267 0.464760 -1.027884 0.013470 0.061682 -0.047500 0.079008 -0.050869 -0.064949 0.047262 -0.048035 0.042770 -0.080346 -0.030023 0.110368 8.278408 9.141095 1.547228 2.022148 7.984297 -2.229407 7.709834 -0.001038 35 N -0.027349 6.683454 4.599735 -0.194316 35.285846 0.50013692E+03 0.11932383E+05 8.960631 7.246974 0.021285 2.034312 0.999060 27.194628 73.698919 0.651947 0.393782 -1.101332 -0.028767 0.109984 0.108736 0.157314 0.023276 0.009327 -0.080804 0.129407 -0.057903 -0.122857 0.044007 0.078851 10.094551 5.248705 -0.763738 -1.120957 11.453877 0.177055 13.581071 0.019595 36 N 1.926254 4.880982 0.916435 -0.199020 35.359687 0.51199456E+03 0.12319723E+05 9.033570 7.384341 -0.087715 2.002552 0.998768 27.386736 75.185472 0.637354 0.399383 -1.094540 0.108274 -0.009722 -0.090667 0.141557 0.019072 0.077676 -0.021424 -0.075371 -0.043254 -0.105930 0.048881 0.057048 10.077391 9.618294 1.478325 -3.640386 11.540612 -0.104652 9.073266 0.011281 37 N -1.148487 4.914162 0.887899 -0.194317 35.285998 0.50013911E+03 0.11932450E+05 8.960657 7.246990 0.021279 2.034309 0.999060 27.194707 73.699215 0.651946 0.393782 -1.101332 -0.111741 -0.020953 -0.108740 0.157320 -0.035179 -0.077050 -0.026071 -0.118163 -0.057908 -0.122858 0.044007 0.078851 10.094583 10.912270 1.910749 0.638770 5.790366 -0.938018 13.581115 0.019589 38 N 1.315601 3.917298 4.571200 -0.199021 35.359765 0.51199604E+03 0.12319766E+05 9.033575 7.384347 -0.087716 2.002551 0.998768 27.386785 75.185593 0.637355 0.399382 -1.094541 0.055027 -0.093757 0.090672 0.141561 0.041220 -0.052541 0.061091 0.018433 -0.043255 -0.105930 0.048882 0.057048 10.077394 10.048485 1.681461 1.459858 11.110430 -3.336495 9.073268 0.011276 39 N 4.044981 -0.343143 6.375534 -0.194317 35.285946 0.50013840E+03 0.11932429E+05 8.960650 7.246986 0.021280 2.034310 0.999060 27.194674 73.699105 0.651946 0.393782 -1.101332 0.028768 -0.109985 -0.108737 0.157315 0.023276 0.009326 -0.080804 0.129404 -0.057903 -0.122857 0.044007 0.078850 10.094574 5.248711 -0.763738 -1.120958 11.453903 0.177052 13.581110 0.019594 40 N 2.091378 1.459329 10.058834 -0.199021 35.359715 0.51199505E+03 0.12319740E+05 9.033582 7.384350 -0.087723 2.002550 0.998768 27.386749 75.185565 0.637353 0.399383 -1.094539 -0.108274 0.009722 0.090668 0.141557 0.019071 0.077677 -0.021424 -0.075371 -0.043255 -0.105929 0.048881 0.057048 10.077405 9.618309 1.478325 -3.640394 11.540630 -0.104654 9.073275 0.011278 41 N 5.166119 1.426149 10.087370 -0.194318 35.285984 0.50013891E+03 0.11932445E+05 8.960656 7.246989 0.021283 2.034310 0.999060 27.194698 73.699194 0.651946 0.393782 -1.101332 0.111739 0.020952 0.108739 0.157317 -0.035179 -0.077050 -0.026071 -0.118164 -0.057906 -0.122858 0.044007 0.078851 10.094582 10.912255 1.910746 0.638765 5.790366 -0.938022 13.581125 0.019592 42 N 2.702031 2.423013 6.404069 -0.199021 35.359667 0.51199415E+03 0.12319712E+05 9.033571 7.384341 -0.087721 2.002550 0.998768 27.386729 75.185476 0.637354 0.399383 -1.094540 -0.055023 0.093753 -0.090665 0.141553 0.041219 -0.052542 0.061089 0.018429 -0.043252 -0.105928 0.048880 0.057048 10.077393 10.048469 1.681470 1.459844 11.110444 -3.336502 9.073265 0.011280 43 O 0.216652 7.122150 1.960183 -0.535344 39.001806 0.55136872E+03 0.13347294E+05 9.209349 7.342661 0.143772 2.101376 0.996860 27.468658 72.611627 0.690016 0.366687 -1.132227 0.006711 0.045563 0.006215 0.046472 -0.020044 0.005175 0.035190 -0.020066 -0.204548 -0.079391 0.016740 0.062651 10.657562 6.323106 -1.675207 -0.490363 15.307250 4.752014 10.342330 0.029839 44 O 4.361710 0.163078 2.245540 -0.405356 26.320891 0.35339991E+03 0.76199569E+04 6.857783 5.693552 0.936093 2.377322 0.999769 24.840816 61.060945 0.825826 0.343979 -1.155702 0.006919 -0.048676 -0.022519 0.054077 0.002250 0.010909 -0.006553 0.024972 -0.143359 -0.049928 0.012082 0.037846 7.589968 4.491090 -0.686237 0.096960 11.832377 -2.839151 6.446437 0.168190 45 O 3.500537 3.356879 8.839482 -0.534120 34.886149 0.54063652E+03 0.13048461E+05 8.542775 7.291707 0.152213 2.096273 0.998016 27.689747 73.548390 0.688126 0.368794 -1.128430 -0.001263 0.041060 0.022005 0.046602 -0.044757 -0.003217 0.044141 0.037287 0.077769 -0.074478 0.011678 0.062800 9.326104 8.817756 -1.859265 -3.306826 7.770786 2.086768 11.389771 0.022008 46 O 2.713109 4.916924 10.221268 -0.375120 24.124074 0.34044097E+03 0.72815613E+04 6.469351 5.603343 0.801652 2.338320 0.999362 24.670985 60.651007 0.828018 0.345847 -1.152670 0.018769 -0.019480 -0.028976 0.039640 -0.026019 0.016213 0.027766 -0.007184 -0.001504 -0.046736 0.014109 0.032627 6.854509 4.703365 0.034875 -0.121693 10.758349 1.665978 5.101814 0.203856 47 O -1.440986 4.506197 3.527451 -0.535339 39.001835 0.55136875E+03 0.13347298E+05 9.209358 7.342667 0.143740 2.101366 0.996860 27.468653 72.611663 0.690014 0.366688 -1.132227 -0.038332 -0.025522 -0.006213 0.046468 -0.004992 0.029608 0.019707 0.043699 -0.204545 -0.079390 0.016743 0.062647 10.657573 14.962779 2.404692 4.506391 6.667591 1.585756 10.342348 0.029847 48 O 6.621715 3.729640 3.242094 -0.405362 26.321055 0.35340298E+03 0.76200268E+04 6.857721 5.693503 0.936155 2.377336 0.999769 24.841331 61.061886 0.825847 0.343970 -1.155712 0.046962 0.014526 0.022521 0.054071 -0.008216 -0.010619 0.007063 -0.019360 -0.143538 -0.049996 0.012109 0.037887 7.589896 11.023614 2.398629 -2.608669 5.299697 -1.124659 6.446378 0.168216 49 O 1.587904 0.338513 7.623422 -0.534120 34.885710 0.54062871E+03 0.13048221E+05 8.542696 7.291646 0.152244 2.096284 0.998016 27.689594 73.547745 0.688130 0.368794 -1.128431 -0.037665 -0.016389 -0.022005 0.046600 -0.042827 0.041299 0.015939 0.045451 0.077760 -0.074477 0.011666 0.062811 9.326013 9.397400 -1.585473 3.298963 7.190981 -2.099088 11.389658 0.022008 50 O -0.159002 0.384385 6.241635 -0.375110 24.123326 0.34042781E+03 0.72812240E+04 6.469336 5.603334 0.801590 2.338314 0.999362 24.669988 60.648720 0.827995 0.345859 -1.152658 0.025640 -0.008650 0.028981 0.039650 -0.013754 0.018190 0.026433 0.044665 -0.001448 -0.046643 0.014047 0.032595 6.854494 9.627334 2.360119 1.558414 5.834342 0.601352 5.101805 0.203864 51 O 3.800980 -0.781839 9.015086 -0.535341 39.001836 0.55136892E+03 0.13347303E+05 9.209363 7.342670 0.143764 2.101374 0.996860 27.468635 72.611626 0.690014 0.366688 -1.132227 -0.006711 -0.045561 -0.006216 0.046470 -0.020046 0.005177 0.035187 -0.020062 -0.204545 -0.079390 0.016739 0.062650 10.657580 6.323110 -1.675206 -0.490366 15.307279 4.752028 10.342350 0.029842 52 O -0.344078 6.177233 8.729729 -0.405359 26.320995 0.35340175E+03 0.76200028E+04 6.857776 5.693547 0.936116 2.377328 0.999769 24.840977 61.061271 0.825831 0.343976 -1.155705 -0.006920 0.048673 0.022517 0.054074 0.002253 0.010915 -0.006563 0.024974 -0.143419 -0.049951 0.012093 0.037858 7.589960 4.491086 -0.686236 0.096960 11.832366 -2.839147 6.446429 0.168195 53 O 0.517095 2.983432 2.135787 -0.534119 34.885961 0.54063311E+03 0.13048355E+05 8.542730 7.291672 0.152218 2.096274 0.998016 27.689725 73.548196 0.688129 0.368793 -1.128431 0.001264 -0.041058 -0.022006 0.046601 -0.044757 -0.003217 0.044143 0.037287 0.077766 -0.074478 0.011677 0.062801 9.326052 8.817716 -1.859252 -3.306804 7.770743 2.086758 11.389697 0.022015 54 O 1.304523 1.423387 0.754001 -0.375119 24.123937 0.34043857E+03 0.72814969E+04 6.469327 5.603324 0.801640 2.338316 0.999362 24.670911 60.650771 0.828019 0.345847 -1.152670 -0.018768 0.019482 0.028973 0.039639 -0.026015 0.016203 0.027765 -0.007182 -0.001501 -0.046726 0.014100 0.032626 6.854483 4.703350 0.034877 -0.121691 10.758304 1.665970 5.101795 0.203939 55 O 5.458618 1.834114 7.447818 -0.535341 39.001739 0.55136775E+03 0.13347267E+05 9.209347 7.342661 0.143771 2.101376 0.996860 27.468608 72.611525 0.690014 0.366688 -1.132227 0.038335 0.025524 0.006214 0.046472 -0.004988 0.029609 0.019706 0.043704 -0.204545 -0.079390 0.016740 0.062650 10.657558 14.962751 2.404680 4.506383 6.667585 1.585749 10.342338 0.029847 56 O -2.604083 2.610671 7.733175 -0.405356 26.320746 0.35339765E+03 0.76198924E+04 6.857735 5.693515 0.936106 2.377326 0.999769 24.840857 61.060888 0.825833 0.343976 -1.155705 -0.046969 -0.014527 -0.022520 0.054076 -0.008212 -0.010591 0.007066 -0.019345 -0.143399 -0.049943 0.012089 0.037854 7.589912 11.023637 2.398634 -2.608673 5.299707 -1.124662 6.446391 0.168206 57 O 2.429728 6.001798 3.351847 -0.534121 34.886444 0.54064144E+03 0.13048612E+05 8.542822 7.291741 0.152171 2.096258 0.998016 27.689884 73.548897 0.688124 0.368794 -1.128430 0.037665 0.016391 0.022004 0.046599 -0.042836 0.041281 0.015943 0.045426 0.077772 -0.074478 0.011687 0.062791 9.326159 9.397550 -1.585505 3.299031 7.191083 -2.099130 11.389845 0.022003 58 O 4.176634 5.955926 4.733634 -0.375142 24.124800 0.34045406E+03 0.72818953E+04 6.469362 5.603352 0.801720 2.338330 0.999362 24.671959 60.653196 0.828041 0.345835 -1.152683 -0.025618 0.008656 -0.028966 0.039626 -0.013757 0.018182 0.026601 0.044837 -0.001570 -0.046830 0.014167 0.032662 6.854520 9.627374 2.360129 1.558424 5.834362 0.601353 5.101824 0.203842 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.995123 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= 30438 The rms potential error without charges in kcal/mol is= 6.48471 The rms potential error with partial charges in kcal/mol is= 0.85265 The RRMSE value at monopole order= 0.13149 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.82705 The RRMSE value at monopole order with cloud penetration is= 0.12754 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.87052 The RRMSE value at dipole order= 0.13424 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.83997 The RRMSE value at dipole order with cloud penetration= 0.12953 ****************************************************** 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.