60 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 5.742000 0.000000 0.000000 }, { 0.000000 8.550000 0.000000 }, { 0.000000 0.000000 18.512000 }] Np 2.825638 0.688703 9.554784 1.548392 Np 0.045362 7.861298 0.298784 1.548412 Np 2.916362 4.963703 18.213216 1.548415 Np 5.696638 3.586298 8.957216 1.548389 H 4.965682 1.694610 2.739776 0.070778 H 2.533370 8.194320 2.586126 0.085147 H 5.359009 2.249505 4.918638 0.123322 H 2.992156 0.083790 4.805715 0.126564 H 3.647318 6.855390 11.995776 0.070795 H 0.337630 0.355680 11.842126 0.085147 H 3.253991 6.300495 14.174638 0.123325 H 5.620844 8.466210 14.061715 0.126566 H 0.776318 5.969610 6.516224 0.070797 H 3.208630 3.919320 6.669874 0.085143 H 0.382991 6.524505 4.337362 0.123325 H 2.749844 4.358790 4.450285 0.126571 H 2.094682 2.580390 15.772224 0.070784 H 5.404370 4.630680 15.925874 0.085150 H 2.488009 2.025495 13.593362 0.123325 H 0.121156 4.191210 13.706285 0.126573 C -0.017226 1.359450 3.156296 0.062261 C 1.929312 0.148770 3.078546 0.059323 C 0.229680 1.712565 4.466946 -0.144129 C 2.232490 0.440325 4.405856 -0.154867 C 1.380377 1.273950 5.120419 -0.002385 C 1.625560 1.593720 6.556950 0.619244 C 2.888226 7.190550 12.412296 0.062245 C 0.941688 8.401230 12.334546 0.059326 C 2.641320 6.837435 13.722946 -0.144126 C 0.638510 8.109675 13.661856 -0.154867 C 1.490623 7.276050 14.376419 -0.002398 C 1.245440 6.956280 15.812950 0.619251 C 0.017226 5.634450 6.099704 0.062264 C 3.812688 4.423770 6.177454 0.059328 C 5.512320 5.987565 4.789054 -0.144120 C 3.509510 4.715325 4.850144 -0.154862 C 4.361623 5.548950 4.135581 -0.002385 C 4.116440 5.868720 2.699050 0.619255 C 2.853774 2.915550 15.355704 0.062270 C 4.800312 4.126230 15.433454 0.059332 C 3.100680 2.562435 14.045054 -0.144127 C 5.103490 3.834675 14.106144 -0.154868 C 4.251377 3.001050 13.391581 -0.002374 C 4.496560 2.681280 11.955050 0.619253 N 0.783783 0.566865 2.463947 -0.357993 N 2.087217 7.983135 11.719947 -0.357948 N 4.958217 4.841865 6.792053 -0.358002 N 3.654783 3.708135 16.048053 -0.358023 O 2.429440 0.883215 7.160442 -0.593548 O 1.023799 2.598345 7.021602 -0.607125 O 1.457320 1.888695 9.803955 -0.835034 O 0.441560 7.666785 16.416442 -0.593523 O 1.847201 5.951655 16.277602 -0.607124 O 1.413680 6.661305 0.547955 -0.835029 O 3.312560 5.158215 2.095558 -0.593539 O 4.718201 6.873345 2.234398 -0.607138 O 4.284680 6.163695 17.964045 -0.835031 O 5.300440 3.391785 11.351558 -0.593573 O 3.894799 1.676655 11.490398 -0.607154 O 4.328320 2.386305 8.708045 -0.834981 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 Np 2.825638 0.688703 9.554784 1.548392 376.003509 0.12372425E+05 0.60690400E+06 34.821943 30.833527 0.526718 1.696439 0.998808 149.820205 446.383191 0.433329 0.288153 -1.291639 -0.220055 0.525237 0.022950 0.569934 0.508914 0.101898 -0.001874 0.190121 1.313824 -0.740463 0.265126 0.475337 37.558263 34.420597 2.093631 2.674559 30.187559 -5.280088 48.066633 3.995478 2 Np 0.045362 7.861298 0.298784 1.548412 376.022292 0.12373313E+05 0.60695678E+06 34.822741 30.834380 0.526318 1.696349 0.998806 149.824606 446.395668 0.433330 0.288148 -1.291648 0.220196 -0.525284 0.023135 0.570039 0.508854 -0.102796 0.002163 0.191099 1.314836 -0.740748 0.264687 0.476061 37.559076 34.420248 2.093935 -2.674279 30.188257 5.280761 48.068723 3.995676 3 Np 2.916362 4.963703 18.213216 1.548415 376.022913 0.12373365E+05 0.60696074E+06 34.823068 30.834696 0.526199 1.696320 0.998806 149.823483 446.394725 0.433322 0.288153 -1.291641 0.220024 0.525237 -0.023051 0.569926 -0.508668 0.102306 0.001641 0.192142 1.314464 -0.740514 0.264636 0.475878 37.559399 34.420619 -2.093948 2.674164 30.188564 5.280923 48.069014 3.997095 4 Np 5.696638 3.586298 8.957216 1.548389 376.044304 0.12374126E+05 0.60700551E+06 34.823019 30.834404 0.526772 1.696425 0.998809 149.836297 446.431089 0.433351 0.288130 -1.291671 -0.220075 -0.525438 -0.023117 0.570134 -0.508603 -0.102201 -0.001856 0.190176 1.314320 -0.740264 0.264651 0.475614 37.559481 34.421519 -2.094017 -2.674358 30.188430 -5.280615 48.068493 3.996604 5 H 4.965682 1.694610 2.739776 0.070778 1.376913 0.10628706E+02 0.11372226E+03 2.149331 1.985451 -1.354548 2.219266 0.991125 4.248330 13.041190 0.411597 1.390815 -0.683968 -0.033912 0.018035 -0.005130 0.038751 -0.017109 -0.002399 0.009557 0.000887 -0.047810 -0.019969 -0.006792 0.026761 2.203882 2.686653 -0.433235 0.478469 1.959848 -0.185928 1.965146 0.002503 6 H 2.533370 8.194320 2.586126 0.085147 1.155013 0.83279219E+01 0.84332537E+02 1.949295 1.781923 -1.433677 2.184929 0.992117 4.168171 12.691606 0.423034 1.429791 -0.675236 0.026717 -0.031279 -0.017343 0.044643 -0.010522 0.006536 0.014377 0.007023 -0.007751 -0.022201 0.008304 0.013897 2.034526 2.190803 -0.519385 -0.421463 1.977909 0.438614 1.934866 0.001035 7 H 5.359009 2.249505 4.918638 0.123322 0.919286 0.65794926E+01 0.62486692E+02 1.648998 1.567313 -1.134857 2.346167 0.996178 3.647757 10.573686 0.460639 1.400072 -0.682360 -0.023295 0.019508 0.020753 0.036795 -0.006811 -0.001742 0.003691 0.009227 0.011461 -0.010571 0.001898 0.008673 1.681679 1.772805 -0.383923 -0.230791 1.733825 0.295229 1.538407 -0.000234 8 H 2.992156 0.083790 4.805715 0.126564 0.988698 0.73493153E+01 0.71447294E+02 1.704254 1.637281 -1.215698 2.311794 0.995261 3.630988 10.500003 0.460613 1.367826 -0.689308 0.029630 -0.014417 0.018003 0.037548 -0.009760 0.004915 0.003579 0.009072 -0.004361 -0.012888 0.000986 0.011903 1.720171 2.057639 -0.281478 0.230981 1.573881 -0.052242 1.528992 -0.000118 9 H 3.647318 6.855390 11.995776 0.070795 1.376727 0.10626886E+02 0.11369687E+03 2.149069 1.985230 -1.354321 2.219376 0.991129 4.247864 13.039025 0.411639 1.390742 -0.683983 0.033913 -0.018034 -0.005142 0.038753 -0.017112 0.002392 -0.009547 0.000892 -0.047716 -0.019943 -0.006802 0.026745 2.203605 2.686283 -0.433148 -0.478378 1.959618 0.185894 1.964915 0.002516 10 H 0.337630 0.355680 11.842126 0.085147 1.155038 0.83281394E+01 0.84335167E+02 1.949307 1.781934 -1.433800 2.184875 0.992115 4.168216 12.691714 0.423038 1.429771 -0.675240 -0.026715 0.031283 -0.017342 0.044644 -0.010527 -0.006546 -0.014378 0.007015 -0.007770 -0.022208 0.008309 0.013899 2.034540 2.190817 -0.519391 0.421467 1.977923 -0.438621 1.934880 0.001047 11 H 3.253991 6.300495 14.174638 0.123325 0.919316 0.65797700E+01 0.62490039E+02 1.649037 1.567347 -1.134912 2.346139 0.996177 3.647838 10.574011 0.460633 1.400074 -0.682359 0.023295 -0.019507 0.020753 0.036795 -0.006810 0.001742 -0.003691 0.009224 0.011458 -0.010569 0.001898 0.008672 1.681720 1.772852 -0.383940 0.230799 1.733869 -0.295239 1.538440 -0.000238 12 H 5.620844 8.466210 14.061715 0.126566 0.988692 0.73492696E+01 0.71446860E+02 1.704260 1.637288 -1.215688 2.311802 0.995261 3.630977 10.500030 0.460606 1.367846 -0.689304 -0.029630 0.014419 0.018003 0.037550 -0.009760 -0.004914 -0.003580 0.009072 -0.004367 -0.012889 0.000985 0.011904 1.720177 2.057648 -0.281481 -0.230980 1.573887 0.052242 1.528996 -0.000120 13 H 0.776318 5.969610 6.516224 0.070797 1.376721 0.10626803E+02 0.11369572E+03 2.149059 1.985219 -1.354322 2.219374 0.991129 4.247842 13.038926 0.411642 1.390738 -0.683984 0.033911 0.018042 0.005142 0.038754 0.017112 -0.002396 -0.009535 0.000888 -0.047726 -0.019935 -0.006809 0.026743 2.203595 2.686276 0.433150 0.478379 1.959608 0.185896 1.964902 0.002519 14 H 3.208630 3.919320 6.669874 0.085143 1.155096 0.83286677E+01 0.84341980E+02 1.949376 1.781992 -1.433819 2.184855 0.992115 4.168392 12.692422 0.423029 1.429774 -0.675238 -0.026714 -0.031283 0.017338 0.044642 0.010524 0.006542 -0.014380 0.007016 -0.007776 -0.022207 0.008307 0.013900 2.034614 2.190900 0.519420 -0.421489 1.977994 -0.438643 1.934947 0.001042 15 H 0.382991 6.524505 4.337362 0.123325 0.919323 0.65798139E+01 0.62490463E+02 1.649035 1.567343 -1.134904 2.346141 0.996178 3.647826 10.573923 0.460638 1.400058 -0.682362 0.023294 0.019508 -0.020751 0.036793 0.006810 -0.001742 -0.003691 0.009224 0.011460 -0.010569 0.001898 0.008671 1.681718 1.772849 0.383941 -0.230801 1.733868 -0.295240 1.538438 -0.000235 16 H 2.749844 4.358790 4.450285 0.126571 0.988706 0.73493980E+01 0.71448405E+02 1.704273 1.637299 -1.215670 2.311808 0.995261 3.630998 10.500105 0.460606 1.367840 -0.689305 -0.029629 -0.014418 -0.018002 0.037548 0.009760 0.004914 -0.003581 0.009071 -0.004367 -0.012888 0.000985 0.011903 1.720190 2.057666 0.281485 0.230986 1.573897 0.052244 1.529007 -0.000122 17 H 2.094682 2.580390 15.772224 0.070784 1.376946 0.10629016E+02 0.11372639E+03 2.149358 1.985473 -1.354583 2.219245 0.991125 4.248393 13.041422 0.411596 1.390805 -0.683970 -0.033910 -0.018040 0.005128 0.038750 0.017108 0.002406 0.009548 0.000881 -0.047820 -0.019961 -0.006799 0.026760 2.203911 2.686694 0.433246 -0.478480 1.959872 -0.185934 1.965168 0.002505 18 H 5.404370 4.630680 15.925874 0.085150 1.155013 0.83279331E+01 0.84332758E+02 1.949301 1.781929 -1.433647 2.184941 0.992117 4.168193 12.691720 0.423031 1.429798 -0.675235 0.026717 0.031280 0.017343 0.044643 0.010522 -0.006534 0.014380 0.007025 -0.007751 -0.022202 0.008303 0.013899 2.034532 2.190810 0.519387 0.421464 1.977915 0.438615 1.934871 0.001030 19 H 2.488009 2.025495 13.593362 0.123325 0.919299 0.65796034E+01 0.62487961E+02 1.649007 1.567320 -1.134871 2.346158 0.996178 3.647775 10.573731 0.460641 1.400061 -0.682362 -0.023293 -0.019508 -0.020752 0.036794 0.006810 0.001742 0.003691 0.009227 0.011462 -0.010570 0.001898 0.008672 1.681688 1.772814 0.383927 0.230794 1.733835 0.295232 1.538416 -0.000231 20 H 0.121156 4.191210 13.706285 0.126573 0.988716 0.73494844E+01 0.71449415E+02 1.704277 1.637302 -1.215684 2.311797 0.995261 3.631034 10.500203 0.460609 1.367829 -0.689307 0.029628 0.014416 -0.018003 0.037546 0.009759 -0.004914 0.003580 0.009071 -0.004361 -0.012888 0.000986 0.011902 1.720194 2.057671 0.281485 -0.230986 1.573900 -0.052243 1.529012 -0.000121 21 C -0.017226 1.359450 3.156296 0.062261 27.325570 0.36435469E+03 0.83492593E+04 8.268064 6.643395 -0.184420 1.940197 0.998539 28.575744 86.167722 0.588431 0.454242 -1.022196 0.035644 -0.043230 0.010104 0.056933 -0.000815 0.004514 -0.008354 -0.003553 -0.243280 -0.081820 0.038641 0.043179 8.881022 9.160920 -2.579334 0.855417 7.781183 2.177310 9.700965 0.012268 22 C 1.929312 0.148770 3.078546 0.059323 28.344218 0.38810118E+03 0.90027132E+04 8.477274 6.854754 -0.208249 1.935233 0.997963 28.443954 85.295385 0.581577 0.454015 -1.025979 -0.067259 0.010116 0.008091 0.068495 -0.005030 -0.010086 0.023025 -0.033523 -0.192531 -0.069631 0.015046 0.054585 9.169377 10.073111 -2.415587 0.488261 7.177214 2.398827 10.257806 0.012296 23 C 0.229680 1.712565 4.466946 -0.144129 31.043557 0.45005347E+03 0.10701548E+05 8.648350 7.138797 0.164314 2.031222 0.999613 29.489001 86.015399 0.606606 0.424636 -1.056155 0.022298 -0.016606 0.007182 0.028715 -0.001535 -0.028358 0.009045 -0.019211 -0.052819 -0.039481 0.013109 0.026373 9.222425 9.414153 -2.076174 1.773097 7.309002 2.223851 10.944119 0.005160 24 C 2.232490 0.440325 4.405856 -0.154867 31.607347 0.45786478E+03 0.10938185E+05 8.741963 7.197421 0.146955 2.021700 0.999556 29.830984 87.319289 0.604297 0.424275 -1.055997 -0.020890 0.006606 0.011001 0.024516 0.007196 0.012480 -0.012169 0.007571 -0.074034 -0.032741 0.011606 0.021136 9.426289 9.156976 -2.335122 0.138694 7.938421 3.139209 11.183470 0.004022 25 C 1.380377 1.273950 5.120419 -0.002385 33.782715 0.43133843E+03 0.10041042E+05 9.020526 6.884500 0.198638 2.074562 0.999280 26.703132 74.440254 0.638539 0.412058 -1.075481 -0.008545 -0.010493 -0.056819 0.058408 -0.007610 -0.003407 -0.007182 -0.015341 -0.085294 -0.029988 0.004423 0.025565 10.226026 9.086601 -2.048452 1.402358 7.723981 3.417287 13.867496 0.021734 26 C 1.625560 1.593720 6.556950 0.619244 20.901526 0.23281386E+03 0.47603771E+04 7.061808 5.476934 -0.027277 2.059930 0.999442 22.061613 62.434202 0.619978 0.483167 -1.008541 0.019323 0.025315 0.072964 0.079611 0.049708 -0.028663 -0.013492 0.071711 -0.163139 -0.061121 -0.034062 0.095183 7.831436 6.216349 -1.873113 1.207138 7.146044 1.494216 10.131916 0.019577 27 C 2.888226 7.190550 12.412296 0.062245 27.325972 0.36436335E+03 0.83494519E+04 8.268006 6.643398 -0.184324 1.940219 0.998540 28.575470 86.165001 0.588445 0.454231 -1.022208 -0.035636 0.043243 0.010095 0.056936 -0.000823 -0.004520 0.008378 -0.003543 -0.243131 -0.081775 0.038617 0.043158 8.880937 9.160752 -2.579298 -0.855278 7.781199 -2.177383 9.700859 0.012298 28 C 0.941688 8.401230 12.334546 0.059326 28.344167 0.38810040E+03 0.90026747E+04 8.477254 6.854750 -0.208329 1.935212 0.997962 28.443670 85.293942 0.581578 0.454015 -1.025981 0.067270 -0.010105 0.008087 0.068504 -0.005033 0.010069 -0.023013 -0.033539 -0.192484 -0.069608 0.015028 0.054580 9.169347 10.073066 -2.415600 -0.488227 7.177226 -2.398849 10.257749 0.012324 29 C 2.641320 6.837435 13.722946 -0.144126 31.043888 0.45006192E+03 0.10701810E+05 8.648414 7.138882 0.164248 2.031197 0.999613 29.489390 86.017052 0.606599 0.424638 -1.056152 -0.022292 0.016616 0.007183 0.028716 -0.001533 0.028357 -0.009049 -0.019215 -0.052830 -0.039484 0.013109 0.026375 9.222463 9.414271 -2.076254 -1.773020 7.309124 -2.223839 10.943994 0.005143 30 C 0.638510 8.109675 13.661856 -0.154867 31.607382 0.45786696E+03 0.10938246E+05 8.741941 7.197419 0.146959 2.021700 0.999556 29.831072 87.319482 0.604299 0.424273 -1.055999 0.020893 -0.006597 0.011003 0.024517 0.007189 -0.012482 0.012161 0.007575 -0.074035 -0.032737 0.011603 0.021134 9.426251 9.156965 -2.335167 -0.138609 7.938466 -3.139205 11.183321 0.004017 31 C 1.490623 7.276050 14.376419 -0.002398 33.783210 0.43134918E+03 0.10041362E+05 9.020607 6.884601 0.198588 2.074542 0.999280 26.703511 74.441724 0.638532 0.412059 -1.075479 0.008544 0.010497 -0.056816 0.058406 -0.007613 0.003399 0.007175 -0.015334 -0.085291 -0.029983 0.004419 0.025563 10.226070 9.086723 -2.048536 -1.402274 7.724105 -3.417285 13.867383 0.021740 32 C 1.245440 6.956280 15.812950 0.619251 20.901459 0.23281305E+03 0.47603278E+04 7.061653 5.476832 -0.027222 2.059944 0.999442 22.061188 62.431553 0.620003 0.483151 -1.008556 -0.019327 -0.025315 0.072962 0.079610 0.049706 0.028663 0.013495 0.071693 -0.163117 -0.061115 -0.034059 0.095174 7.831244 6.216205 -1.873109 -1.207094 7.145943 -1.494139 10.131583 0.019559 33 C 0.017226 5.634450 6.099704 0.062264 27.324819 0.36434426E+03 0.83489059E+04 8.267756 6.643206 -0.184291 1.940238 0.998540 28.574814 86.162492 0.588455 0.454229 -1.022209 -0.035643 -0.043223 -0.010094 0.056926 0.000813 0.004511 0.008403 -0.003584 -0.243175 -0.081792 0.038611 0.043181 8.880662 9.160489 2.579207 0.855279 7.780948 -2.177275 9.700550 0.012294 34 C 3.812688 4.423770 6.177454 0.059328 28.344364 0.38810349E+03 0.90027944E+04 8.477344 6.854811 -0.208410 1.935181 0.997962 28.444188 85.296657 0.581570 0.454020 -1.025975 0.067267 0.010104 -0.008101 0.068502 0.005025 -0.010073 -0.023017 -0.033553 -0.192580 -0.069640 0.015040 0.054600 9.169446 10.073164 2.415620 0.488213 7.177298 -2.398893 10.257877 0.012315 35 C 5.512320 5.987565 4.789054 -0.144120 31.043248 0.45004954E+03 0.10701433E+05 8.648288 7.138775 0.164272 2.031211 0.999613 29.488887 86.015015 0.606605 0.424638 -1.056154 -0.022293 -0.016606 -0.007173 0.028709 0.001528 -0.028355 -0.009040 -0.019223 -0.052822 -0.039481 0.013117 0.026364 9.222335 9.414099 2.076233 1.772936 7.309045 -2.223853 10.943860 0.005154 36 C 3.509510 4.715325 4.850144 -0.154862 31.607026 0.45785932E+03 0.10938024E+05 8.741901 7.197374 0.146951 2.021702 0.999556 29.830829 87.318777 0.604299 0.424275 -1.055997 0.020892 0.006596 -0.010997 0.024514 -0.007197 0.012480 0.012164 0.007559 -0.074042 -0.032740 0.011607 0.021134 9.426213 9.156918 2.335138 0.138654 7.938402 -3.139188 11.183321 0.004018 37 C 4.361623 5.548950 4.135581 -0.002385 33.782678 0.43134096E+03 0.10041130E+05 9.020573 6.884577 0.198554 2.074536 0.999280 26.703169 74.440806 0.638527 0.412064 -1.075475 0.008539 -0.010488 0.056811 0.058399 0.007602 -0.003400 0.007178 -0.015350 -0.085307 -0.029988 0.004423 0.025565 10.226042 9.086652 2.048520 1.402230 7.724094 -3.417321 13.867380 0.021735 38 C 4.116440 5.868720 2.699050 0.619255 20.901296 0.23281082E+03 0.47602686E+04 7.061626 5.476812 -0.027236 2.059941 0.999442 22.060999 62.430841 0.620003 0.483152 -1.008556 -0.019331 0.025317 -0.072957 0.079607 -0.049708 -0.028664 0.013500 0.071689 -0.163112 -0.061115 -0.034061 0.095175 7.831218 6.216178 1.873101 1.207090 7.145913 -1.494133 10.131565 0.019558 39 C 2.853774 2.915550 15.355704 0.062270 27.325166 0.36434774E+03 0.83490641E+04 8.267977 6.643324 -0.184423 1.940197 0.998539 28.575602 86.167244 0.588435 0.454241 -1.022196 0.035648 0.043217 -0.010106 0.056926 0.000809 -0.004504 -0.008375 -0.003583 -0.243311 -0.081833 0.038636 0.043197 8.880929 9.160843 2.579310 -0.855430 7.781091 2.177256 9.700852 0.012267 40 C 4.800312 4.126230 15.433454 0.059332 28.344092 0.38809941E+03 0.90026793E+04 8.477298 6.854774 -0.208295 1.935220 0.997963 28.444032 85.296187 0.581571 0.454020 -1.025975 -0.067258 -0.010114 -0.008098 0.068494 0.005025 0.010085 0.023031 -0.033535 -0.192577 -0.069647 0.015049 0.054598 9.169401 10.073135 2.415585 -0.488262 7.177229 2.398833 10.257840 0.012288 41 C 3.100680 2.562435 14.045054 -0.144127 31.043372 0.45004946E+03 0.10701430E+05 8.648325 7.138770 0.164303 2.031221 0.999613 29.488861 86.014938 0.606606 0.424637 -1.056154 0.022298 0.016597 -0.007173 0.028707 0.001528 0.028355 0.009040 -0.019218 -0.052822 -0.039481 0.013117 0.026364 9.222405 9.414117 2.076178 -1.773073 7.308992 2.223857 10.944106 0.005167 42 C 5.103490 3.834675 14.106144 -0.154868 31.607330 0.45786419E+03 0.10938173E+05 8.741969 7.197419 0.146958 2.021703 0.999556 29.831004 87.319498 0.604296 0.424276 -1.055996 -0.020888 -0.006605 -0.010996 0.024512 -0.007200 -0.012481 -0.012165 0.007560 -0.074029 -0.032739 0.011605 0.021134 9.426297 9.157004 2.335122 -0.138724 7.938405 3.139191 11.183483 0.004021 43 C 4.251377 3.001050 13.391581 -0.002374 33.782556 0.43133561E+03 0.10040974E+05 9.020565 6.884526 0.198569 2.074542 0.999280 26.702998 74.440192 0.638530 0.412063 -1.075476 -0.008535 0.010482 0.056813 0.058399 0.007601 0.003402 -0.007181 -0.015352 -0.085310 -0.029991 0.004425 0.025566 10.226080 9.086637 2.048467 -1.402354 7.724017 3.417310 13.867587 0.021733 44 C 4.496560 2.681280 11.955050 0.619253 20.901063 0.23280762E+03 0.47602109E+04 7.061681 5.476843 -0.027245 2.059944 0.999442 22.061236 62.432592 0.619987 0.483164 -1.008544 0.019339 -0.025319 -0.072957 0.079610 -0.049713 0.028661 -0.013495 0.071702 -0.163121 -0.061115 -0.034067 0.095182 7.831295 6.216242 1.873077 -1.207120 7.145903 1.494170 10.131741 0.019578 45 N 0.783783 0.566865 2.463947 -0.357993 44.522765 0.70227682E+03 0.18530361E+05 10.889009 8.905508 -0.329058 1.870349 0.997404 32.742822 98.275214 0.548138 0.423487 -1.064485 0.029283 0.008064 0.252872 0.254690 -0.038170 -0.003877 0.046753 0.027022 -0.469770 -0.166116 0.043880 0.122235 11.794878 13.007967 -3.448524 0.362148 10.940128 3.276582 11.436538 0.016807 46 N 2.087217 7.983135 11.719947 -0.357948 44.515624 0.70213570E+03 0.18525474E+05 10.887371 8.904243 -0.328435 1.870565 0.997407 32.739341 98.257641 0.548218 0.423452 -1.064521 -0.029296 -0.008079 0.252833 0.254653 -0.038179 0.003925 -0.046646 0.026987 -0.469529 -0.165996 0.043801 0.122195 11.793055 13.006131 -3.448104 -0.361994 10.938502 -3.275911 11.434533 0.016819 47 N 4.958217 4.841865 6.792053 -0.358002 44.522542 0.70227428E+03 0.18530208E+05 10.888782 8.905357 -0.328961 1.870367 0.997405 32.742797 98.273702 0.548158 0.423474 -1.064498 -0.029276 0.008069 -0.252868 0.254685 0.038171 -0.003871 -0.046687 0.026929 -0.469774 -0.166089 0.043874 0.122216 11.794605 13.007668 3.448405 0.362143 10.939925 -3.276500 11.436223 0.016811 48 N 3.654783 3.708135 16.048053 -0.358023 44.526124 0.70234434E+03 0.18532664E+05 10.889683 8.906040 -0.329278 1.870263 0.997403 32.744504 98.282958 0.548110 0.423497 -1.064475 0.029283 -0.008062 -0.252893 0.254710 0.038170 0.003866 0.046767 0.026962 -0.469896 -0.166160 0.043910 0.122249 11.795619 13.008701 3.448682 -0.362204 10.940818 3.276865 11.437336 0.016800 49 O 2.429440 0.883215 7.160442 -0.593548 37.905246 0.60553359E+03 0.15051608E+05 9.039891 7.737428 0.272586 2.128390 0.997192 28.573729 77.302344 0.664623 0.370754 -1.125684 0.006300 0.072250 -0.034383 0.080261 0.028406 0.005488 -0.023212 0.069701 -0.052833 -0.052361 -0.001510 0.053871 9.678634 9.026099 -2.023438 3.525707 7.863696 -1.505034 12.146107 -0.001468 50 O 1.023799 2.598345 7.021602 -0.607125 42.755801 0.68771735E+03 0.17607092E+05 9.774609 8.240054 0.036716 2.052744 0.994677 28.934689 78.857640 0.646170 0.370238 -1.128633 0.014015 -0.040308 -0.027171 0.050590 0.002508 -0.040340 -0.008469 0.020407 -0.146346 -0.065704 0.013972 0.051732 10.658232 9.863037 -3.950261 -2.642291 11.528429 3.111664 10.583231 -0.001036 51 O 1.457320 1.888695 9.803955 -0.835034 51.726168 0.11000737E+04 0.31670895E+05 11.221976 10.490399 -0.238132 1.900578 0.995856 34.152937 98.672489 0.567119 0.375140 -1.125037 -0.066627 0.058242 0.064060 0.109247 -0.011519 -0.013424 0.007513 0.087756 0.191931 -0.077589 0.009651 0.067938 11.723542 14.024349 -3.106637 0.766860 9.056480 -1.254897 12.089798 -0.094330 52 O 0.441560 7.666785 16.416442 -0.593523 37.901028 0.60544871E+03 0.15048902E+05 9.039071 7.736768 0.273089 2.128576 0.997192 28.572201 77.295520 0.664669 0.370743 -1.125698 -0.006282 -0.072240 -0.034376 0.080248 0.028450 -0.005438 0.023229 0.069692 -0.052775 -0.052377 -0.001514 0.053891 9.677721 9.025261 -2.023271 -3.525294 7.863070 1.504990 12.144833 -0.001506 53 O 1.847201 5.951655 16.277602 -0.607124 42.752577 0.68765358E+03 0.17604987E+05 9.773998 8.239580 0.036899 2.052821 0.994676 28.933581 78.852604 0.646202 0.370230 -1.128644 -0.014026 0.040297 -0.027175 0.050587 0.002507 0.040321 0.008436 0.020364 -0.146380 -0.065697 0.013997 0.051700 10.657534 9.862316 -3.949968 2.642048 11.527819 -3.111450 10.582466 -0.001056 54 O 1.413680 6.661305 0.547955 -0.835029 51.717264 0.10998379E+04 0.31662145E+05 11.220291 10.488964 -0.237326 1.900850 0.995855 34.150193 98.658818 0.567187 0.375118 -1.125063 0.066625 -0.058241 0.064040 0.109234 -0.011456 0.013435 -0.007562 0.087578 0.191795 -0.077469 0.009567 0.067902 11.721681 14.021610 -3.105925 -0.766742 9.055326 1.254756 12.088108 -0.094377 55 O 3.312560 5.158215 2.095558 -0.593539 37.899383 0.60541629E+03 0.15047846E+05 9.038670 7.736445 0.273422 2.128684 0.997192 28.571825 77.293035 0.664700 0.370732 -1.125710 -0.006286 0.072238 0.034383 0.080250 -0.028455 0.005434 0.023244 0.069694 -0.052817 -0.052391 -0.001511 0.053902 9.677280 9.024870 2.023194 3.525101 7.862751 1.504944 12.144218 -0.001521 56 O 4.718201 6.873345 2.234398 -0.607138 42.753518 0.68767300E+03 0.17605613E+05 9.774147 8.239700 0.036922 2.052819 0.994677 28.933984 78.854067 0.646197 0.370230 -1.128643 -0.014029 -0.040292 0.027174 0.050584 -0.002508 -0.040334 0.008444 0.020363 -0.146363 -0.065703 0.013995 0.051708 10.657706 9.862437 3.950001 -2.642108 11.527958 -3.111522 10.582723 -0.001032 57 O 4.284680 6.163695 17.964045 -0.835031 51.717917 0.10998554E+04 0.31662795E+05 11.220415 10.489072 -0.237358 1.900838 0.995855 34.150389 98.659830 0.567182 0.375120 -1.125061 0.066624 0.058213 -0.064045 0.109221 0.011477 -0.013410 -0.007566 0.087606 0.191801 -0.077489 0.009595 0.067894 11.721817 14.021781 3.105986 0.766768 9.055435 1.254789 12.088235 -0.094405 58 O 5.300440 3.391785 11.351558 -0.593573 37.905188 0.60553133E+03 0.15051502E+05 9.039766 7.737319 0.272959 2.128500 0.997193 28.573955 77.302216 0.664641 0.370745 -1.125694 0.006296 -0.072262 0.034387 0.080273 -0.028432 -0.005461 -0.023219 0.069678 -0.052837 -0.052363 -0.001519 0.053882 9.678504 9.025982 2.023410 -3.525662 7.863583 -1.505020 12.145947 -0.001490 59 O 3.894799 1.676655 11.490398 -0.607154 42.756802 0.68773838E+03 0.17607757E+05 9.774734 8.240158 0.036810 2.052760 0.994679 28.935149 78.859056 0.646169 0.370236 -1.128635 0.014035 0.040300 0.027172 0.050590 -0.002519 0.040337 -0.008483 0.020444 -0.146325 -0.065695 0.013948 0.051747 10.658377 9.863142 3.950285 2.642348 11.528525 3.111713 10.583462 -0.001003 60 O 4.328320 2.386305 8.708045 -0.834981 51.723153 0.10999968E+04 0.31668149E+05 11.221640 10.490114 -0.238182 1.900581 0.995855 34.151698 98.668292 0.567120 0.375146 -1.125032 -0.066568 -0.058240 -0.064041 0.109199 0.011542 0.013411 0.007526 0.087739 0.191943 -0.077590 0.009652 0.067938 11.723180 14.023847 3.106476 -0.766838 9.056223 -1.254875 12.089470 -0.094358 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 15.977550 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= 0 The rms potential error without charges in kcal/mol is= NaN The rms potential error with partial charges in kcal/mol is= NaN The RRMSE value at monopole order= NaN The rms potential error with partial charges and cloud penetration in kcal/mol is= NaN The RRMSE value at monopole order with cloud penetration is= NaN The rms potential error with partial charges and atomic dipoles in kcal/mol is= NaN The RRMSE value at dipole order= NaN The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= NaN The RRMSE value at dipole order with cloud penetration= NaN ****************************************************** 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.