232 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.680400 0.000000 0.000000 }, { -1.075589 13.802154 0.000000 }, { -3.548856 -7.154525 26.696004 }] Tb -3.487919 1.087200 25.092108 2.083597 Tb -0.496327 -2.936695 14.735393 2.053369 Tb 3.216622 3.372060 15.629709 2.064815 Tb 2.001935 5.769452 24.385999 2.074829 Tb 11.543874 5.560429 1.603896 2.083597 Tb 8.552282 9.584324 11.960611 2.053369 Tb 4.839333 3.275569 11.066295 2.064815 Tb 6.054020 0.878177 2.310005 2.074829 H 5.783644 -3.909558 25.160984 0.125611 H 6.248544 -0.910767 22.515410 0.126440 H -2.944050 7.651582 17.480543 0.131470 H 4.013113 -4.096943 21.565032 0.124884 H -2.324311 -2.829443 21.589058 0.119284 H 6.600541 6.916452 15.099260 0.130868 H 3.931118 -2.329629 17.427151 0.123375 H 4.534793 0.149140 21.290063 0.115877 H 2.922191 3.226099 0.307004 0.128379 H 1.527595 -3.943637 21.554354 0.112547 H 3.874997 1.192325 19.354603 0.117841 H -2.707654 7.697067 19.885853 0.107869 H -1.729837 -2.007128 23.655329 0.134279 H -1.261470 7.081985 21.578380 0.114964 H 0.885349 -5.078328 23.460448 0.129309 H 1.552123 -3.822364 19.247819 0.116844 H 7.044766 4.846863 18.511009 0.127571 H -2.282698 -2.683326 19.282524 0.115649 H 4.590075 -3.393669 19.378629 0.120253 H -2.267561 3.239678 21.047130 0.112175 H 8.979682 3.849392 19.338585 0.108656 H 6.572921 1.816818 16.452747 0.126052 H -2.352539 -0.185094 20.441130 0.118196 H 9.191196 -1.242416 16.305919 0.130381 H 7.166986 -0.148273 13.000954 0.135691 H 6.524148 1.541963 18.508340 0.113986 H -2.715030 -0.448590 18.174640 0.116087 H 6.923666 1.888374 20.764152 0.120111 H 2.272311 10.557187 1.535020 0.125611 H 1.807411 7.558396 4.180594 0.126440 H 11.000005 -1.003953 9.215461 0.131470 H 4.042842 10.744572 5.130972 0.124884 H 10.380266 9.477072 5.106946 0.119284 H 1.455414 -0.268823 11.596744 0.130868 H 4.124837 8.977258 9.268853 0.123375 H 3.521162 6.498489 5.405941 0.115877 H 5.133764 3.421530 26.389000 0.128379 H 6.528360 10.591266 5.141650 0.112547 H 4.180958 5.455304 7.341401 0.117841 H 10.763609 -1.049438 6.810151 0.107869 H 9.785792 8.654757 3.040675 0.134279 H 9.317425 -0.434356 5.117624 0.114965 H 7.170606 11.725957 3.235556 0.129309 H 6.503832 10.469993 7.448185 0.116844 H 1.011189 1.800766 8.184995 0.127571 H 10.338653 9.330955 7.413480 0.115649 H 3.465880 10.041298 7.317375 0.120253 H 10.323516 3.407951 5.648874 0.112175 H -0.923727 2.798237 7.357419 0.108656 H 1.483034 4.830811 10.243257 0.126052 H 10.408494 6.832723 6.254874 0.118196 H -1.135241 7.890045 10.390085 0.130381 H 0.888969 6.795902 13.695050 0.135692 H 1.531807 5.105666 8.187664 0.113987 H 10.770985 7.096219 8.521364 0.116087 H 1.132289 4.759255 5.931852 0.120111 C 5.617175 -3.539032 24.324331 -0.129808 C 5.881602 -1.735146 22.738321 -0.139723 C 8.963861 7.167541 17.298744 -0.146949 C 4.543947 -3.636781 22.175837 -0.153626 C -1.541415 -3.028282 21.125883 -0.142862 C 4.204727 -5.525584 23.779999 0.584791 C -0.383747 -3.245615 19.027043 -0.015755 C 7.080738 6.738620 15.876114 -0.129943 C -0.360920 -3.106160 17.538474 0.587502 C 4.057172 -1.830440 18.201336 -0.084400 C 6.615239 5.789655 16.769896 -0.003727 C 4.418991 -0.351429 20.515879 -0.155351 C -0.566841 -3.820853 26.081462 -0.121693 C 4.815332 -4.221381 23.419870 -0.006868 C 4.644124 -1.732041 20.543109 0.079806 C -3.323419 5.827798 19.403457 0.074851 C 0.755321 -3.696125 21.099454 -0.144829 C 0.281974 -4.635158 25.344919 -0.037326 C 8.526418 6.194941 18.203471 0.075862 C 6.176692 -2.306475 23.994635 -0.022923 C 4.024337 0.273817 19.351933 -0.093908 C -2.604958 6.798564 20.102091 -0.151159 C -1.242727 -2.681366 24.069918 -0.140952 C 3.846340 -0.445922 18.169834 -0.027363 C 5.049186 -2.385199 21.826653 0.076226 C -1.737051 6.429720 21.117874 -0.098128 C -0.427573 -3.528042 23.304811 0.080510 C 0.340298 -4.511060 23.954858 -0.141999 C 8.250745 7.420967 16.126522 -0.022379 C 0.773197 -3.622553 19.717669 -0.089566 C 7.346282 5.503686 17.924498 -0.156273 C -1.572370 5.080244 21.456379 -0.022562 C -1.515617 -2.946092 19.737691 -0.095862 C 4.452858 -2.473730 19.375960 -0.154597 C -0.399590 -3.407581 21.825318 0.078336 C -0.531606 4.655362 22.464954 0.608647 C -2.333684 4.133629 20.801526 -0.092438 C -3.201187 4.499457 19.776400 -0.154743 C 7.037928 -1.571854 24.997604 0.680964 C 8.814622 8.385174 15.088315 0.675797 C 1.097479 -5.654751 26.074788 0.711998 C 8.910441 1.016703 22.311986 0.598647 C 7.012554 1.149236 15.977291 -0.134982 C 8.668526 0.859046 20.840236 -0.014336 C 5.350227 5.024471 16.478375 0.588665 C -2.284498 -2.013964 26.250715 0.676657 C -3.118755 0.175224 20.054572 -0.093543 C 8.269332 -0.874562 14.536775 -0.014187 C 6.751923 0.989942 14.619800 -0.025524 C 8.565121 -0.691375 15.892665 -0.142928 C 3.466551 0.272210 16.911652 0.619778 C 8.904025 -1.965732 13.741501 0.647298 C 7.929342 0.314893 16.639085 0.078451 C 7.363904 -0.029788 13.903012 -0.105746 C 7.300872 1.203779 18.889559 -0.140415 C -1.325460 -2.850173 25.451703 -0.014676 C 9.341785 0.009294 18.690940 -0.145445 C 7.528439 1.399931 20.253724 -0.098480 C 8.196323 0.523698 18.095085 0.074836 C 5.850317 1.964113 13.920364 0.691452 C 2.438780 10.186661 2.371673 -0.129808 C 2.174353 8.382775 3.957683 -0.139723 C -0.907906 -0.519912 9.397260 -0.146949 C 3.512008 10.284410 4.520167 -0.153626 C 9.597370 9.675911 5.570121 -0.142862 C 3.851228 12.173213 2.916005 0.584791 C 8.439702 9.893244 7.668961 -0.015755 C 0.975217 -0.090991 10.819890 -0.129943 C 8.416875 9.753789 9.157530 0.587502 C 3.998783 8.478069 8.494668 -0.084400 C 1.440716 0.857974 9.926108 -0.003727 C 3.636964 6.999058 6.180125 -0.155351 C 8.622796 10.468482 0.614542 -0.121692 C 3.240623 10.869010 3.276134 -0.006868 C 3.411831 8.379670 6.152895 0.079806 C 11.379374 0.819831 7.292547 0.074851 C 7.300634 10.343754 5.596550 -0.144828 C 7.773981 11.282787 1.351085 -0.037326 C -0.470463 0.452688 8.492533 0.075862 C 1.879263 8.954104 2.701369 -0.022923 C 4.031618 6.373812 7.344071 -0.093908 C 10.660913 -0.150935 6.593913 -0.151159 C 9.298682 9.328995 2.626086 -0.140952 C 4.209615 7.093551 8.526170 -0.027363 C 3.006769 9.032828 4.869351 0.076226 C 9.793006 0.217909 5.578130 -0.098128 C 8.483528 10.175671 3.391193 0.080510 C 7.715657 11.158689 2.741146 -0.141999 C -0.194790 -0.773338 10.569482 -0.022379 C 7.282758 10.270182 6.978335 -0.089566 C 0.709673 1.143943 8.771506 -0.156273 C 9.628325 1.567385 5.239625 -0.022562 C 9.571572 9.593721 6.958313 -0.095862 C 3.603097 9.121359 7.320044 -0.154597 C 8.455545 10.055210 4.870686 0.078336 C 8.587561 1.992267 4.231050 0.608647 C 10.389639 2.514000 5.894478 -0.092438 C 11.257142 2.148172 6.919604 -0.154744 C 1.018027 8.219483 1.698400 0.680964 C -0.758667 -1.737545 11.607689 0.675797 C 6.958476 12.302380 0.621216 0.711999 C -0.854486 5.630926 4.384018 0.598647 C 1.043401 5.498393 10.718713 -0.134982 C -0.612571 5.788583 5.855768 -0.014336 C 2.705728 1.623158 10.217629 0.588665 C 10.340453 8.661593 0.445289 0.676657 C -1.505690 6.472405 6.641432 -0.093543 C -0.213377 7.522191 12.159229 -0.014187 C 1.304032 5.657687 12.076204 -0.025524 C -0.509166 7.339004 10.803339 -0.142928 C 4.589404 6.375419 9.784352 0.619778 C -0.848070 8.613361 12.954503 0.647298 C 0.126613 6.332736 10.056919 0.078451 C 0.692051 6.677417 12.792992 -0.105746 C 0.755083 5.443850 7.806445 -0.140415 C 9.381415 9.497802 1.244301 -0.014676 C -1.285830 6.638335 8.005064 -0.145445 C 0.527516 5.247698 6.442280 -0.098480 C -0.140368 6.123931 8.600919 0.074836 C 2.205638 4.683516 12.775640 0.691452 O 3.475256 -6.129818 22.934270 -0.642463 O 4.431977 -6.028545 24.915114 -0.638224 O 0.542723 -3.669781 16.870807 -0.626991 O -1.283663 -2.432986 16.988803 -0.672990 O 0.848715 4.647831 0.651649 -0.648234 O -2.802918 8.990542 15.414807 -0.644496 O 4.664152 5.333323 15.464995 -0.632204 O 5.188376 2.759572 14.613927 -0.694144 O 8.243825 1.854486 22.981522 -0.659668 O 7.524916 -0.466915 24.618788 -0.650126 O 8.287463 -2.378203 12.715841 -0.601175 O 7.244146 -2.117513 26.101484 -0.710293 O 10.003134 -2.477692 14.101630 -0.752333 O -2.643490 -0.904940 25.805158 -0.722243 O 8.168858 8.536034 14.041297 -0.693432 O 3.393569 1.537802 16.983998 -0.779230 O 5.831475 1.929506 12.658978 -0.702382 O 1.705851 -6.531967 25.408189 -0.691266 O 0.223469 5.572822 22.919587 -0.750068 O 5.009668 4.066979 17.223728 -0.636159 O 4.668618 1.601039 0.633496 -0.713868 O -0.432692 3.438464 22.751669 -0.637099 O 3.261657 -0.387403 15.865702 -0.605577 O -2.897454 0.293719 22.867263 -0.659694 O 5.656288 -1.024707 3.761734 -0.642463 O 3.623978 12.676174 1.780890 -0.638224 O 7.513232 10.317410 9.825197 -0.626991 O 9.339618 9.080615 9.707201 -0.672990 O 7.207240 1.999798 26.044355 -0.648234 O 10.858873 -2.342913 11.281197 -0.644496 O 3.391803 1.314306 11.231009 -0.632204 O 2.867579 3.888057 12.082077 -0.694144 O -0.187870 4.793143 3.714482 -0.659668 O 0.531039 7.114544 2.077216 -0.650126 O -0.231508 9.025832 13.980163 -0.601175 O 0.811809 8.765142 0.594520 -0.710293 O -1.947179 9.125321 12.594374 -0.752333 O 10.699445 7.552569 0.890846 -0.722243 O -0.112903 -1.888405 12.654707 -0.693432 O 4.662386 5.109827 9.712006 -0.779230 O 2.224480 4.718123 14.037026 -0.702382 O 6.350104 13.179596 1.287815 -0.691266 O 7.832486 1.074807 3.776417 -0.750068 O 3.046287 2.580650 9.472276 -0.636159 O 3.387337 5.046590 26.062508 -0.713868 O 8.488647 3.209165 3.944335 -0.637100 O 4.794298 7.035032 10.830302 -0.605577 O 10.953409 6.353910 3.828741 -0.659694 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 Tb -3.487919 1.087200 25.092108 2.083597 103.387117 0.21461510E+04 0.66971261E+05 14.558150 12.383062 2.277410 2.467423 0.999928 72.649729 164.731119 0.732573 0.267934 -1.334376 0.005947 0.004131 0.002549 0.007677 0.080754 0.006111 -0.003220 -0.045352 -0.542923 -0.181225 0.006857 0.174368 17.210064 12.984699 0.360001 1.055398 13.765778 1.607804 24.879715 0.000047 2 Tb -0.496327 -2.936695 14.735393 2.053369 109.475199 0.23648825E+04 0.75630411E+05 15.186006 13.079925 2.331315 2.472425 0.999828 73.838707 169.649067 0.705971 0.271289 -1.329859 0.011895 0.012913 0.000867 0.017578 0.101632 -0.001659 0.006331 0.035182 -0.512562 -0.171104 -0.017488 0.188592 17.834724 13.653288 0.055479 -1.654380 14.688638 -0.884142 25.162247 -0.000048 3 Tb 3.216622 3.372060 15.629709 2.064815 98.241102 0.20988141E+04 0.65338869E+05 14.166255 12.328636 2.147898 2.424629 0.999940 73.379636 167.936706 0.724471 0.271573 -1.325630 -0.005828 0.005504 0.021385 0.022838 -0.093617 -0.131503 0.185596 0.166435 0.042869 -0.230961 -0.050574 0.281535 16.225145 16.610604 -1.400511 2.726478 17.186701 -4.964855 14.878130 -0.000060 4 Tb 2.001935 5.769452 24.385999 2.074829 98.462769 0.20583024E+04 0.63733774E+05 14.157289 12.182600 2.129117 2.422342 0.999952 72.998955 166.339813 0.731549 0.270397 -1.327745 -0.000637 0.001607 -0.010587 0.010727 -0.129791 -0.216381 0.033045 0.080153 -0.144931 -0.231147 -0.051887 0.283035 16.278510 16.609940 -0.076057 4.835820 16.186229 -1.039091 16.039360 0.000060 5 Tb 11.543874 5.560429 1.603896 2.083597 103.387107 0.21461507E+04 0.66971250E+05 14.558148 12.383061 2.277410 2.467423 0.999928 72.649728 164.731113 0.732573 0.267934 -1.334376 -0.005947 -0.004131 -0.002549 0.007677 0.080754 0.006111 -0.003220 -0.045352 -0.542923 -0.181225 0.006857 0.174368 17.210063 12.984699 0.360001 1.055397 13.765776 1.607804 24.879713 0.000047 6 Tb 8.552282 9.584324 11.960611 2.053369 109.475210 0.23648828E+04 0.75630422E+05 15.186007 13.079926 2.331315 2.472425 0.999828 73.838708 169.649073 0.705971 0.271289 -1.329859 -0.011895 -0.012913 -0.000867 0.017578 0.101632 -0.001659 0.006331 0.035182 -0.512562 -0.171104 -0.017488 0.188592 17.834726 13.653289 0.055479 -1.654381 14.688639 -0.884143 25.162250 -0.000049 7 Tb 4.839333 3.275569 11.066295 2.064815 98.241128 0.20988147E+04 0.65338895E+05 14.166259 12.328638 2.147898 2.424629 0.999940 73.379638 167.936721 0.724471 0.271573 -1.325630 0.005828 -0.005504 -0.021385 0.022838 -0.093617 -0.131503 0.185596 0.166435 0.042870 -0.230961 -0.050574 0.281535 16.225149 16.610608 -1.400512 2.726479 17.186705 -4.964857 14.878134 -0.000060 8 Tb 6.054020 0.878177 2.310005 2.074829 98.462756 0.20583021E+04 0.63733760E+05 14.157287 12.182599 2.129117 2.422342 0.999952 72.998955 166.339807 0.731549 0.270397 -1.327745 0.000637 -0.001607 0.010587 0.010727 -0.129791 -0.216381 0.033045 0.080153 -0.144931 -0.231147 -0.051888 0.283035 16.278508 16.609939 -0.076057 4.835819 16.186227 -1.039091 16.039358 0.000060 9 H 5.783644 -3.909558 25.160984 0.125611 1.185237 0.90304346E+01 0.91098019E+02 1.827316 1.740482 -1.272301 2.284003 0.995237 3.549957 9.973012 0.482663 1.257945 -0.714183 0.008476 -0.017634 0.033726 0.038990 -0.001488 0.003613 -0.008774 -0.003258 0.014980 -0.007502 -0.004700 0.012201 1.851563 1.585706 0.112336 0.214320 1.763470 -0.294616 2.205513 0.000027 10 H 6.248544 -0.910767 22.515410 0.126440 0.996012 0.72592893E+01 0.70128183E+02 1.691120 1.608386 -1.233906 2.307268 0.994815 3.583004 10.220246 0.474449 1.336343 -0.695575 0.017503 0.033930 -0.007355 0.038881 0.005342 -0.000138 -0.003456 -0.011887 -0.011131 -0.006669 -0.003932 0.010601 1.724459 1.617536 0.376503 0.021397 1.953796 -0.221851 1.602044 0.000005 11 H -2.944050 7.651582 17.480543 0.131470 1.061801 0.78636893E+01 0.77159983E+02 1.743987 1.659985 -1.121663 2.363085 0.996555 3.494900 9.903180 0.475037 1.314054 -0.701594 0.032339 0.021570 0.006084 0.039346 0.006202 0.003912 -0.000143 0.010605 -0.018794 -0.007962 -0.004006 0.011968 1.771724 1.897262 0.440898 0.184123 1.759900 -0.009632 1.658011 -0.000009 12 H 4.013113 -4.096943 21.565032 0.124884 1.087136 0.79833487E+01 0.78226759E+02 1.735126 1.642955 -1.103907 2.363901 0.996530 3.474173 9.673693 0.492990 1.267936 -0.711541 -0.020887 -0.020450 -0.024477 0.038126 0.006804 0.009600 0.004483 -0.002372 0.013440 -0.011174 -0.003433 0.014607 1.775750 1.832327 0.302975 0.318474 1.672204 0.083074 1.822718 0.000001 13 H -2.324311 -2.829443 21.589058 0.119284 1.111846 0.81350840E+01 0.79728389E+02 1.739317 1.644054 -0.889099 2.461028 0.998916 3.365961 9.235842 0.501595 1.245953 -0.717897 -0.033066 0.010146 0.016528 0.038334 -0.006128 -0.003020 -0.000569 0.027286 0.012163 -0.017051 0.003291 0.013760 1.777254 2.028800 -0.255345 -0.346226 1.476229 0.112816 1.826733 0.000007 14 H 6.600541 6.916452 15.099260 0.130868 1.139551 0.85370502E+01 0.85014203E+02 1.790872 1.700837 -1.173431 2.336195 0.996222 3.476321 9.738552 0.484032 1.270717 -0.711589 -0.024175 0.009870 -0.031042 0.040564 -0.002303 0.010219 -0.005139 0.004294 0.005808 -0.009402 -0.004089 0.013491 1.817962 1.792381 0.074853 0.367697 1.596262 -0.212122 2.065242 -0.000022 15 H 3.931118 -2.329629 17.427151 0.123375 1.142585 0.84317391E+01 0.82685539E+02 1.719221 1.634759 -0.924848 2.448806 0.998764 3.257629 8.700640 0.525499 1.188561 -0.732504 -0.005922 -0.023774 -0.034721 0.042495 -0.001536 0.001559 0.009436 -0.026703 0.010478 -0.015465 -0.002360 0.017825 1.742704 1.472202 0.095188 0.138346 1.671835 0.314783 2.084075 -0.000025 16 H 4.534793 0.149140 21.290063 0.115877 1.112010 0.82654584E+01 0.80627061E+02 1.683625 1.615459 -0.851075 2.474442 0.999263 3.262110 8.680701 0.530318 1.184012 -0.733436 0.003522 0.022677 0.029216 0.037151 -0.003088 0.004932 0.005986 -0.028162 0.021070 -0.019149 0.004102 0.015047 1.691603 1.440642 0.039174 0.144512 1.605597 0.234673 2.028571 0.000017 17 H 2.922191 3.226099 0.307004 0.128379 1.126626 0.83246563E+01 0.81971925E+02 1.741959 1.651633 -1.161071 2.338920 0.996543 3.404016 9.330450 0.506192 1.228831 -0.721137 -0.005619 -0.005378 0.040449 0.041190 -0.000706 -0.003972 -0.000509 -0.011982 0.041893 -0.013594 -0.000954 0.014548 1.776212 1.528174 -0.190733 -0.065292 1.536100 -0.086669 2.264361 0.000027 18 H 1.527595 -3.943637 21.554354 0.112547 0.986448 0.69017188E+01 0.65839404E+02 1.681955 1.568529 -1.025153 2.392130 0.997157 3.572243 10.126679 0.480306 1.336778 -0.695495 0.030513 -0.011775 0.015541 0.036210 -0.007447 0.000612 -0.000351 0.018665 0.015537 -0.014530 0.005068 0.009463 1.745418 2.159025 -0.129988 0.361088 1.354320 -0.155289 1.722908 0.000003 19 H 3.874997 1.192325 19.354603 0.117841 1.111550 0.81813220E+01 0.79974622E+02 1.719070 1.634228 -0.812531 2.497421 0.999494 3.275726 8.860088 0.511852 1.224146 -0.723964 -0.004876 0.039767 -0.000591 0.040069 -0.001236 0.003556 0.006365 -0.025713 0.004330 -0.014652 -0.000455 0.015106 1.745144 1.480398 -0.133093 0.023336 2.241705 -0.132630 1.513329 -0.000000 20 H -2.707654 7.697067 19.885853 0.107869 1.135443 0.83104253E+01 0.82787895E+02 1.818694 1.699870 -1.264629 2.275646 0.993730 3.752225 10.759885 0.471545 1.303885 -0.702022 -0.002835 0.033701 -0.006623 0.034463 -0.000815 0.011424 -0.001425 -0.010268 -0.003723 -0.014423 0.005043 0.009380 1.870610 1.435954 -0.025744 0.149231 2.571903 -0.178454 1.603974 0.000000 21 H -1.729837 -2.007128 23.655329 0.134279 0.986747 0.70359685E+01 0.67631711E+02 1.698501 1.596505 -1.301784 2.279363 0.994256 3.592365 10.315623 0.469064 1.358463 -0.690782 -0.018660 0.030000 -0.016481 0.038985 -0.003940 -0.000306 -0.006512 0.001897 -0.000567 -0.008120 0.000978 0.007142 1.748188 1.639155 -0.447533 0.147771 1.854770 -0.204012 1.750639 0.000008 22 H -1.261470 7.081985 21.578380 0.114964 1.010257 0.70487347E+01 0.67683037E+02 1.717497 1.591473 -1.059166 2.380323 0.996395 3.605772 10.297837 0.473390 1.347469 -0.693231 0.021945 0.024253 0.020678 0.038695 0.003089 0.010577 0.003490 -0.007742 -0.006019 -0.013025 0.001577 0.011448 1.793018 1.624964 0.366441 0.375927 2.054286 0.374223 1.699805 0.000005 23 H 0.885349 -5.078328 23.460448 0.129309 0.904617 0.64435587E+01 0.61120786E+02 1.656825 1.569868 -1.296499 2.278783 0.994109 3.689854 10.829538 0.450206 1.434272 -0.675552 0.021257 -0.026127 -0.020690 0.039529 -0.005076 -0.004232 0.005423 -0.001977 0.011624 -0.007114 -0.003325 0.010439 1.700232 1.667116 -0.308515 -0.186269 1.698954 0.172496 1.734628 0.000004 24 H 1.552123 -3.822364 19.247819 0.116844 1.163592 0.85176043E+01 0.84229249E+02 1.772674 1.665605 -1.018152 2.397791 0.997605 3.408246 9.316890 0.507111 1.221400 -0.723299 0.032414 -0.011295 -0.021441 0.040472 -0.012124 -0.003834 -0.000937 0.020201 0.009481 -0.017658 0.002648 0.015010 1.822918 2.265795 -0.050397 -0.360107 1.409492 0.047380 1.793467 -0.000008 25 H 7.044766 4.846863 18.511009 0.127571 1.139445 0.84624458E+01 0.83904657E+02 1.775902 1.682499 -1.113036 2.362344 0.996743 3.440822 9.550319 0.492460 1.254426 -0.715436 -0.013656 -0.026164 0.024472 0.038339 0.006267 -0.002561 -0.009189 -0.000708 0.017553 -0.010890 -0.002749 0.013639 1.810561 1.657500 0.239235 -0.009472 1.983512 -0.409013 1.790672 0.000001 26 H -2.282698 -2.683326 19.282524 0.115649 1.139359 0.82720536E+01 0.81346662E+02 1.759003 1.649198 -1.030486 2.392062 0.997525 3.413636 9.358803 0.505145 1.233001 -0.720335 -0.031226 0.011085 -0.019791 0.038596 -0.003286 0.002617 -0.000290 0.025004 0.009507 -0.014511 0.002395 0.012117 1.811684 2.027251 -0.354456 0.366473 1.623463 -0.171062 1.784340 -0.000005 27 H 4.590075 -3.393669 19.378629 0.120253 1.040253 0.75022492E+01 0.71051706E+02 1.575689 1.510688 -0.812026 2.496722 0.999588 3.120655 8.041452 0.566935 1.140748 -0.744245 0.004472 -0.037507 -0.003969 0.037980 -0.003542 0.005523 0.004193 -0.028211 0.013192 -0.018350 0.004534 0.013817 1.585256 1.346102 -0.091078 0.003385 1.988447 -0.065546 1.421219 -0.000011 28 H -2.267561 3.239678 21.047130 0.112175 1.142707 0.82625367E+01 0.82489958E+02 1.857496 1.717965 -1.272165 2.277764 0.993896 3.760590 10.923963 0.458007 1.339512 -0.694788 0.004733 -0.036621 0.012871 0.039105 -0.002183 0.004802 -0.004332 -0.016181 -0.018361 -0.010568 -0.002224 0.012792 1.941942 1.533000 0.103079 0.118981 2.701884 -0.285996 1.590942 0.000001 29 H 8.979682 3.849392 19.338585 0.108656 1.140273 0.82851561E+01 0.82351639E+02 1.816373 1.691102 -1.233272 2.287880 0.995091 3.707161 10.567666 0.476063 1.294405 -0.704343 -0.017264 -0.024776 -0.015350 0.033875 -0.000386 0.010588 0.001698 -0.010339 0.000665 -0.013566 0.004816 0.008750 1.884006 1.756164 0.422484 0.376300 2.212323 0.254340 1.683530 -0.000005 30 H 6.572921 1.816818 16.452747 0.126052 0.951462 0.69193103E+01 0.66679598E+02 1.701750 1.617689 -1.276223 2.285726 0.994253 3.711342 10.907682 0.448144 1.418269 -0.678804 -0.019750 0.027278 0.019722 0.039027 -0.003146 -0.003038 0.004557 -0.009032 0.004426 -0.006653 -0.002032 0.008685 1.743375 1.569708 -0.318037 -0.078121 1.859166 0.220097 1.801252 -0.000005 31 H -2.352539 -0.185094 20.441130 0.118196 1.141477 0.83302279E+01 0.82098397E+02 1.761902 1.655771 -1.089228 2.365791 0.996906 3.433731 9.437726 0.503563 1.234170 -0.719848 0.032487 -0.012387 0.016638 0.038545 -0.005631 0.002906 0.003059 0.020600 0.003795 -0.013313 0.001771 0.011543 1.807650 2.018098 -0.412649 0.313639 1.702787 -0.134473 1.702065 0.000001 32 H 9.191196 -1.242416 16.305919 0.130381 1.042938 0.74813270E+01 0.72957808E+02 1.759190 1.644151 -1.295110 2.281003 0.994059 3.617528 10.431897 0.463529 1.354990 -0.691856 0.024251 -0.026550 0.018267 0.040332 -0.005005 0.005268 -0.001663 -0.011491 0.002843 -0.009946 0.001092 0.008854 1.815665 1.839395 -0.475339 0.283447 1.793984 -0.113204 1.813615 -0.000009 33 H 7.166986 -0.148273 13.000954 0.135691 1.052403 0.76407965E+01 0.73504464E+02 1.656183 1.576553 -1.060765 2.392383 0.997721 3.251638 8.755545 0.521940 1.219860 -0.723820 -0.012750 -0.008162 -0.040403 0.043146 -0.001717 0.004695 0.004517 0.009231 0.038871 -0.012554 -0.002348 0.014902 1.684267 1.457655 -0.142769 0.150693 1.489243 0.117204 2.105902 -0.000023 34 H 6.524148 1.541963 18.508340 0.113986 0.966814 0.68960004E+01 0.65961869E+02 1.678461 1.583394 -1.043521 2.386819 0.996613 3.607227 10.336871 0.469676 1.363364 -0.690079 -0.033862 0.015030 -0.014353 0.039731 -0.013397 0.004586 0.004352 0.014016 0.011462 -0.018688 0.005151 0.013537 1.723063 1.958538 -0.180464 0.300428 1.473812 -0.137921 1.736839 -0.000003 35 H -2.715030 -0.448590 18.174640 0.116087 1.144197 0.82419782E+01 0.81549349E+02 1.800991 1.673059 -1.212022 2.305174 0.995502 3.596466 10.120445 0.486065 1.273569 -0.709515 0.025856 -0.019133 -0.019270 0.037496 -0.006309 0.001397 0.003436 0.016059 0.016242 -0.013639 0.006107 0.007531 1.859176 1.887315 -0.444039 -0.268869 1.765463 0.315415 1.924749 -0.000009 36 H 6.923666 1.888374 20.764152 0.120111 1.121128 0.83318182E+01 0.81651941E+02 1.716128 1.639755 -0.845366 2.482716 0.999390 3.260396 8.771460 0.516452 1.210178 -0.727519 -0.025702 0.023275 0.021403 0.040748 -0.014763 -0.001167 0.003970 0.013049 0.000661 -0.016687 0.000046 0.016641 1.740457 1.778477 -0.198091 -0.258580 1.653326 0.212858 1.789569 0.000008 37 H 2.272311 10.557187 1.535020 0.125611 1.185237 0.90304302E+01 0.91097969E+02 1.827316 1.740482 -1.272301 2.284004 0.995237 3.549956 9.973011 0.482663 1.257946 -0.714183 -0.008476 0.017634 -0.033726 0.038990 -0.001488 0.003613 -0.008774 -0.003258 0.014980 -0.007502 -0.004700 0.012201 1.851563 1.585706 0.112336 0.214320 1.763470 -0.294616 2.205513 0.000027 38 H 1.807411 7.558396 4.180594 0.126440 0.996012 0.72592887E+01 0.70128177E+02 1.691120 1.608386 -1.233906 2.307267 0.994815 3.583004 10.220247 0.474449 1.336343 -0.695575 -0.017503 -0.033930 0.007355 0.038881 0.005342 -0.000138 -0.003456 -0.011887 -0.011131 -0.006669 -0.003932 0.010601 1.724459 1.617536 0.376503 0.021397 1.953796 -0.221851 1.602044 0.000005 39 H 11.000005 -1.003953 9.215461 0.131470 1.061800 0.78636889E+01 0.77159980E+02 1.743987 1.659985 -1.121663 2.363085 0.996555 3.494900 9.903181 0.475036 1.314054 -0.701594 -0.032339 -0.021570 -0.006084 0.039346 0.006202 0.003912 -0.000143 0.010605 -0.018794 -0.007962 -0.004006 0.011968 1.771724 1.897262 0.440898 0.184123 1.759900 -0.009632 1.658011 -0.000009 40 H 4.042842 10.744572 5.130972 0.124884 1.087136 0.79833484E+01 0.78226758E+02 1.735126 1.642955 -1.103907 2.363901 0.996530 3.474173 9.673694 0.492990 1.267937 -0.711541 0.020887 0.020450 0.024477 0.038126 0.006804 0.009600 0.004483 -0.002372 0.013440 -0.011174 -0.003433 0.014607 1.775750 1.832328 0.302975 0.318474 1.672204 0.083074 1.822719 0.000001 41 H 10.380266 9.477072 5.106946 0.119284 1.111847 0.81350852E+01 0.79728407E+02 1.739317 1.644055 -0.889099 2.461028 0.998916 3.365961 9.235843 0.501595 1.245953 -0.717897 0.033066 -0.010146 -0.016528 0.038334 -0.006128 -0.003020 -0.000569 0.027286 0.012163 -0.017051 0.003291 0.013760 1.777254 2.028801 -0.255345 -0.346227 1.476229 0.112816 1.826733 0.000007 42 H 1.455414 -0.268823 11.596744 0.130868 1.139551 0.85370505E+01 0.85014202E+02 1.790872 1.700836 -1.173431 2.336195 0.996222 3.476321 9.738550 0.484032 1.270716 -0.711589 0.024175 -0.009870 0.031042 0.040564 -0.002303 0.010219 -0.005139 0.004294 0.005808 -0.009402 -0.004089 0.013491 1.817961 1.792381 0.074853 0.367697 1.596261 -0.212122 2.065242 -0.000022 43 H 4.124837 8.977258 9.268853 0.123375 1.142584 0.84317339E+01 0.82685476E+02 1.719220 1.634759 -0.924848 2.448806 0.998764 3.257628 8.700637 0.525499 1.188561 -0.732504 0.005922 0.023774 0.034721 0.042495 -0.001536 0.001559 0.009436 -0.026703 0.010478 -0.015465 -0.002360 0.017825 1.742704 1.472201 0.095188 0.138346 1.671835 0.314783 2.084075 -0.000025 44 H 3.521162 6.498489 5.405941 0.115877 1.112010 0.82654580E+01 0.80627054E+02 1.683624 1.615458 -0.851075 2.474442 0.999263 3.262110 8.680700 0.530318 1.184011 -0.733436 -0.003522 -0.022677 -0.029216 0.037151 -0.003088 0.004932 0.005986 -0.028162 0.021070 -0.019149 0.004102 0.015047 1.691603 1.440642 0.039174 0.144512 1.605597 0.234672 2.028570 0.000017 45 H 5.133764 3.421530 26.389000 0.128379 1.126626 0.83246576E+01 0.81971939E+02 1.741959 1.651633 -1.161072 2.338920 0.996543 3.404016 9.330449 0.506192 1.228831 -0.721137 0.005619 0.005378 -0.040449 0.041190 -0.000706 -0.003972 -0.000509 -0.011982 0.041893 -0.013594 -0.000954 0.014548 1.776212 1.528174 -0.190733 -0.065292 1.536100 -0.086669 2.264361 0.000027 46 H 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6.428229 2.087237 11.582169 -0.000039 212 O 9.339618 9.080615 9.707201 -0.672990 38.329610 0.59811711E+03 0.14759335E+05 8.991043 7.544474 0.489750 2.171085 0.997798 29.500970 78.435929 0.695541 0.356864 -1.141270 0.044665 0.032608 -0.095683 0.110515 -0.005493 0.058078 0.000850 0.010945 -0.208583 -0.094623 0.028755 0.065868 10.004237 9.793419 -3.246455 2.867232 8.433560 -1.505128 11.785734 -0.000023 213 O 7.207240 1.999798 26.044355 -0.648234 34.512629 0.53827182E+03 0.12939206E+05 8.374671 7.131225 0.400833 2.154567 0.997913 28.746724 75.476814 0.719188 0.354289 -1.143150 -0.090608 0.005762 0.009394 0.091276 0.054604 0.030168 -0.015538 0.038780 0.149540 -0.089463 0.025501 0.063962 9.443957 8.278896 -1.057617 -3.999376 6.864491 0.304615 13.188486 0.000056 214 O 10.858873 -2.342913 11.281197 -0.644496 41.029010 0.66184371E+03 0.16762037E+05 9.506580 8.052740 0.072110 2.050388 0.996688 29.306864 79.116759 0.658221 0.367420 -1.132205 0.032223 0.054326 -0.034221 0.071839 -0.042196 0.004164 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29.289856 77.561272 0.712699 0.355985 -1.139558 0.053341 -0.000339 0.078309 0.094750 0.007346 -0.077898 0.023531 -0.021180 -0.138260 -0.104061 0.035928 0.068133 9.204046 6.747334 -1.266034 -2.000995 8.629740 1.810032 12.235063 0.000048 218 O 0.531039 7.114544 2.077216 -0.650126 41.404426 0.67068273E+03 0.17046359E+05 9.565860 8.106841 0.085941 2.050902 0.996800 29.496989 79.833279 0.655804 0.367466 -1.131902 0.059588 0.046389 0.019257 0.077932 -0.050181 -0.063212 -0.017010 -0.004120 -0.120028 -0.096021 0.014948 0.081073 10.615692 9.859343 4.914337 0.236263 13.246776 0.080939 8.740956 0.000013 219 O -0.231508 9.025832 13.980163 -0.601175 30.327501 0.46543227E+03 0.10776217E+05 7.611470 6.574630 0.540249 2.216157 0.998203 27.583066 70.803418 0.759589 0.348271 -1.149405 0.037429 -0.077023 -0.002332 0.085667 0.060035 0.022756 -0.029281 -0.004229 0.158502 -0.095582 0.032773 0.062809 8.429901 6.760872 -0.484221 0.694041 7.575248 3.443038 10.953582 -0.000059 220 O 0.811809 8.765142 0.594520 -0.710293 40.804153 0.64239550E+03 0.16176359E+05 9.451512 7.874411 0.246573 2.079052 0.998292 30.429078 82.371219 0.671990 0.361964 -1.134500 -0.001100 0.008190 0.109427 0.109738 -0.073267 -0.028195 -0.001139 0.038226 -0.019785 -0.077282 -0.006998 0.084279 10.845046 8.360442 0.666397 3.989650 7.365703 -0.061787 16.808994 0.000049 221 O -1.947179 9.125321 12.594374 -0.752333 52.022789 0.84025627E+03 0.22648074E+05 11.188948 9.112471 -0.073301 1.954294 0.997921 32.428956 91.087897 0.613190 0.370588 -1.126831 0.107075 -0.031204 -0.026636 0.114665 0.021364 -0.034798 -0.102023 0.017607 -0.013399 -0.108321 -0.003878 0.112199 13.056133 16.685555 -7.002775 0.110980 12.913507 -0.028370 9.569336 -0.000017 222 O 10.699445 7.552569 0.890846 -0.722243 45.798811 0.73628325E+03 0.19234083E+05 10.297784 8.545394 -0.028670 1.980732 0.997692 31.511728 87.629276 0.630419 0.371921 -1.123881 -0.038640 0.095937 -0.019141 0.105182 0.045839 0.098099 0.023978 -0.006724 -0.014480 -0.103322 -0.014080 0.117401 11.636464 9.973210 -5.329409 0.484797 16.075415 -0.605372 8.860768 0.000027 223 O -0.112903 -1.888405 12.654707 -0.693432 37.808530 0.58947231E+03 0.14518244E+05 8.933137 7.507057 0.352976 2.123382 0.998419 29.676552 79.273824 0.693662 0.358515 -1.137985 0.020652 0.005262 -0.106707 0.108814 -0.066241 0.000332 0.030217 0.009591 -0.025177 -0.070639 -0.005108 0.075747 10.085911 7.046538 0.353768 1.269683 8.295093 -3.813766 14.916103 -0.000049 224 O 4.662386 5.109827 9.712006 -0.779230 51.315790 0.79533875E+03 0.21230859E+05 11.167830 8.889582 -0.034819 1.962922 0.997829 33.126993 93.833796 0.615813 0.372599 -1.120754 -0.068366 0.123772 -0.090717 0.167997 0.036788 -0.046074 0.005594 -0.001533 -0.156687 -0.078030 0.007591 0.070439 12.937900 7.824858 0.159612 0.094506 20.972721 -5.478032 10.016119 -0.000032 225 O 2.224480 4.718123 14.037026 -0.702382 42.784500 0.61293801E+03 0.15264455E+05 9.809699 7.682512 0.322491 2.110380 0.997742 30.127556 81.277080 0.681115 0.361095 -1.134442 -0.001014 0.116930 -0.075949 0.139434 0.067335 0.012424 0.024676 -0.014410 0.034248 -0.074083 0.000562 0.073521 11.670825 9.035027 -2.379689 4.463515 7.921480 -3.067610 18.055968 -0.000064 226 O 6.350104 13.179596 1.287815 -0.691266 45.909873 0.71082422E+03 0.18381855E+05 10.288161 8.392692 0.037413 2.018426 0.996838 30.622988 84.359563 0.637393 0.371597 -1.125625 0.073219 -0.079790 -0.013735 0.109161 0.072159 -0.050534 0.024396 0.039150 -0.101514 -0.098658 0.001395 0.097263 11.480449 11.149485 -5.201958 -2.323894 13.292768 2.583622 9.999095 0.000022 227 O 7.832486 1.074807 3.776417 -0.750068 56.947554 0.76446064E+03 0.20136811E+05 11.895323 8.654341 0.128277 2.025758 0.998169 32.069007 89.235271 0.632887 0.367404 -1.128536 0.123078 -0.024736 0.097491 0.158948 0.047738 -0.060372 0.050860 -0.001558 0.031697 -0.106194 0.041397 0.064797 14.809757 15.996205 7.181134 7.628671 15.223215 5.747534 13.209852 0.000023 228 O 3.046287 2.580650 9.472276 -0.636159 34.751367 0.53511054E+03 0.12861619E+05 8.417102 7.130511 0.530563 2.189145 0.998096 28.985125 76.434002 0.715196 0.356311 -1.139987 -0.097013 -0.011138 -0.038614 0.105008 -0.008851 -0.051574 -0.018268 -0.147707 0.030687 -0.103979 0.029721 0.074259 9.361703 7.953398 3.034454 -0.378979 12.435436 -2.440994 7.696276 -0.000014 229 O 3.387337 5.046590 26.062508 -0.713868 42.966886 0.61920877E+03 0.15448201E+05 9.816538 7.713030 0.355210 2.121198 0.997962 30.115484 81.116117 0.681430 0.360283 -1.135941 0.109452 0.013899 0.085272 0.139443 0.049056 -0.022660 -0.002358 0.046482 0.023357 -0.059783 0.001071 0.058712 11.698740 8.239500 -2.410494 3.613369 8.588813 -3.587970 18.267905 0.000068 230 O 8.488647 3.209165 3.944335 -0.637100 40.180100 0.64566536E+03 0.16357874E+05 9.403563 7.975387 0.110195 2.016355 0.998569 31.240803 86.169936 0.654424 0.369426 -1.123308 0.036672 0.006514 0.073373 0.082285 -0.022858 -0.146858 0.018091 -0.202313 -0.076193 -0.207261 0.073372 0.133889 10.214228 7.185009 0.058595 1.068047 16.100963 -2.155329 7.356711 0.000072 231 O 4.794298 7.035032 10.830302 -0.605577 33.684801 0.55664221E+03 0.13537542E+05 8.213937 7.286505 0.366091 2.115041 0.999205 29.646629 79.131328 0.704123 0.357679 -1.136724 -0.041096 0.027953 -0.020790 0.053875 0.042098 -0.061274 0.114724 0.122084 0.031907 -0.170716 0.060031 0.110685 8.616326 6.844537 1.353688 2.004445 7.354243 2.018705 11.650197 -0.000069 232 O 10.953409 6.353910 3.828741 -0.659694 36.856187 0.58259137E+03 0.14285513E+05 8.753661 7.446443 0.553960 2.195712 0.998059 29.241396 77.562397 0.699857 0.356915 -1.140949 -0.000332 0.034747 0.093098 0.099372 0.003298 0.003562 -0.070566 0.028018 -0.208390 -0.108255 0.048751 0.059504 9.669227 8.585759 -2.661137 2.216897 8.778847 -2.603377 11.643075 0.000018 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000056 The total net atomic charge of the unit cell is 0.000004 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= 294188 The rms potential error without charges in kcal/mol is= 10.40141 The rms potential error with partial charges in kcal/mol is= 2.61408 The RRMSE value at monopole order= 0.25132 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.61278 The RRMSE value at monopole order with cloud penetration is= 0.25119 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.63499 The RRMSE value at dipole order= 0.06105 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.62774 The RRMSE value at dipole order with cloud penetration= 0.06035 ****************************************************** 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.