58 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.641200 0.000000 0.000000 }, { -3.386188 10.088056 0.000000 }, { 5.080427 3.999187 8.918229 }] Pr 2.082181 12.230843 7.848755 2.176694 Pr 9.604975 6.820672 5.528589 2.176803 Pr 10.253258 1.856400 1.069474 2.176695 Pr 2.730464 7.266571 3.389640 2.176805 H 5.949727 12.205353 7.286193 0.186917 H 6.397307 12.602824 5.787931 0.165881 H 0.541070 9.819748 1.988765 0.184805 H 8.350103 10.479072 6.091150 0.186961 H 8.584494 11.029878 7.589413 0.167037 H -0.656965 10.681340 2.470349 0.184714 H 6.385712 1.881890 1.632036 0.186917 H 5.938132 1.484419 3.130298 0.165881 H 11.794369 4.267495 6.929464 0.184805 H 3.985336 3.608171 2.827079 0.186961 H 3.750945 3.057365 1.328816 0.167037 H 12.992404 3.405903 6.447880 0.184714 C 4.819856 11.242460 5.960052 0.743164 C 5.648978 12.420107 6.417558 -0.542453 C 8.356493 3.663473 6.617326 0.798882 C -1.257840 9.315051 1.112995 0.735079 C 7.796812 9.101536 7.417291 0.745108 C 8.649401 10.262300 6.959786 -0.543950 C 10.127576 10.042583 6.760018 0.797781 C -0.562982 8.815344 3.346120 0.734804 C 7.515583 2.844783 2.958177 0.743164 C 6.686461 1.667136 2.500671 -0.542454 C 3.978946 10.423770 2.300903 0.798883 C 13.593279 4.772192 7.805234 0.735080 C 4.538627 4.985707 1.500938 0.745108 C 3.686038 3.824943 1.958443 -0.543951 C 2.207863 4.044660 2.158211 0.797782 C 2.257221 5.271899 5.572109 0.734805 C -0.361932 9.827855 2.229557 -0.502269 C 12.697371 4.259388 6.688672 -0.502269 O 3.689993 11.041333 6.477310 -0.769073 O 9.054156 4.678522 6.370291 -0.762333 O 7.182152 3.725907 7.044509 -0.687855 O -2.313409 9.939644 0.812986 -0.782048 O -0.952189 8.242709 0.544101 -0.611786 O 5.315031 10.489924 5.103011 -0.584652 O 7.965675 7.966399 6.900034 -0.769115 O 10.867857 11.026986 7.007053 -0.762003 O 10.560455 8.949149 6.332834 -0.687550 O 0.365043 8.013403 3.646129 -0.781457 O 8.964359 8.763876 3.915013 -0.612260 O 6.925826 9.331511 8.274333 -0.585829 O 8.645446 3.045910 2.440919 -0.769073 O 3.281283 9.408721 2.547938 -0.762333 O 5.153287 10.361336 1.873720 -0.687855 O 14.648848 4.147599 8.105243 -0.782049 O 13.287628 5.844534 8.374128 -0.611786 O 7.020408 3.597319 3.815218 -0.584651 O 4.369764 6.120844 2.018195 -0.769115 O 1.467582 3.060257 1.911176 -0.762003 O 1.774984 5.138094 2.585395 -0.687550 O 11.970396 6.073840 5.272100 -0.781458 O 3.371080 5.323367 5.003216 -0.612260 O 5.409613 4.755732 0.643896 -0.585829 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 2.082181 12.230843 7.848755 2.176694 121.646808 0.28070723E+04 0.93723847E+05 15.701150 13.823587 3.288432 2.678228 0.998179 83.285577 195.665447 0.718605 0.255281 -1.349927 -0.010819 0.003500 -0.046393 0.047766 -0.023332 0.002645 -0.140976 -0.297055 0.358746 -0.210403 -0.036251 0.246654 17.270004 22.488636 2.994152 0.472971 15.201118 2.981179 14.120258 0.000065 2 Pr 9.604975 6.820672 5.528589 2.176803 121.666550 0.28075189E+04 0.93742342E+05 15.702962 13.824556 3.295522 2.680040 0.998161 83.289338 195.677016 0.718591 0.255277 -1.349936 0.007911 -0.007138 0.045873 0.047094 0.070381 0.134408 0.042230 0.265959 0.359224 -0.210606 -0.036024 0.246630 17.272623 14.132521 0.189984 -2.675293 23.563814 -1.397489 14.121535 0.000090 3 Pr 10.253258 1.856400 1.069474 2.176695 121.646763 0.28070711E+04 0.93723796E+05 15.701144 13.823582 3.288439 2.678230 0.998179 83.285581 195.665439 0.718606 0.255281 -1.349927 0.010819 -0.003500 0.046393 0.047766 -0.023331 0.002646 -0.140977 -0.297057 0.358747 -0.210404 -0.036252 0.246656 17.269997 22.488624 2.994148 0.472973 15.201113 2.981179 14.120254 0.000077 4 Pr 2.730464 7.266571 3.389640 2.176805 121.666429 0.28075156E+04 0.93742203E+05 15.702951 13.824547 3.295526 2.680041 0.998161 83.289314 195.676923 0.718592 0.255277 -1.349936 -0.007911 0.007138 -0.045873 0.047094 0.070380 0.134407 0.042231 0.265959 0.359225 -0.210606 -0.036024 0.246629 17.272610 14.132511 0.189982 -2.675291 23.563793 -1.397486 14.121525 0.000081 5 H 5.949727 12.205353 7.286193 0.186917 0.870374 0.65856151E+01 0.62475815E+02 1.602944 1.577124 -1.077807 2.405926 0.996497 3.343616 9.644525 0.455852 1.416337 -0.681303 0.002293 -0.008847 0.022132 0.023945 0.003878 0.001485 0.001361 -0.001644 0.016276 -0.006684 0.000455 0.006229 1.610401 1.477957 -0.107439 0.195727 1.447709 -0.129249 1.905538 0.000005 6 H 6.397307 12.602824 5.787931 0.165881 1.061381 0.84312511E+01 0.84785595E+02 1.799450 1.759733 -1.228405 2.311561 0.996460 3.632985 10.667305 0.442225 1.377313 -0.688467 0.008625 0.007616 -0.018182 0.021517 0.004175 -0.006894 -0.006030 0.006478 0.007513 -0.007971 -0.004314 0.012284 1.806846 2.035761 0.091369 -0.344051 1.595181 -0.059077 1.789597 0.000005 7 H 0.541070 9.819748 1.988765 0.184805 0.804916 0.56954221E+01 0.51798909E+02 1.486017 1.438549 -0.974625 2.453868 0.999011 3.137886 8.693626 0.494262 1.362556 -0.691985 0.017364 0.000298 -0.004596 0.017964 0.002421 -0.005506 0.000364 -0.001761 0.012631 -0.006906 -0.000369 0.007275 1.506782 1.938009 0.048253 -0.118149 1.279753 -0.017006 1.302584 0.000005 8 H 8.350103 10.479072 6.091150 0.186961 0.869206 0.65714373E+01 0.62281755E+02 1.598731 1.573184 -1.064257 2.411506 0.996666 3.337148 9.608172 0.457589 1.412309 -0.682072 -0.008931 -0.000519 -0.022216 0.023949 0.003573 -0.000801 -0.001922 -0.002570 0.016447 -0.006556 0.000268 0.006288 1.606103 1.511806 -0.094434 0.183908 1.406792 -0.143759 1.899711 0.000005 9 H 8.584494 11.029878 7.589413 0.167037 1.056586 0.83834843E+01 0.84191801E+02 1.794787 1.755411 -1.228018 2.312788 0.996402 3.623474 10.634782 0.442483 1.378365 -0.688285 0.004410 0.010352 0.018010 0.021236 0.001262 0.003368 0.008185 -0.010173 0.007338 -0.007811 -0.004128 0.011938 1.802100 1.580976 -0.059867 -0.053217 2.040522 0.343287 1.784804 0.000005 10 H -0.656965 10.681340 2.470349 0.184714 0.804820 0.56957737E+01 0.51813254E+02 1.487207 1.439655 -0.976686 2.453191 0.999013 3.139386 8.704395 0.493427 1.364568 -0.691591 -0.005280 0.016538 0.004614 0.017964 0.002506 -0.002043 0.004990 -0.001569 0.013313 -0.006907 -0.000414 0.007321 1.508011 1.318259 -0.160249 -0.021457 1.902208 0.117553 1.303565 0.000005 11 H 6.385712 1.881890 1.632036 0.186917 0.870375 0.65856191E+01 0.62475857E+02 1.602944 1.577124 -1.077807 2.405926 0.996497 3.343617 9.644526 0.455852 1.416336 -0.681303 -0.002293 0.008847 -0.022132 0.023945 0.003878 0.001485 0.001361 -0.001644 0.016276 -0.006684 0.000455 0.006229 1.610401 1.477957 -0.107439 0.195727 1.447709 -0.129249 1.905538 0.000004 12 H 5.938132 1.484419 3.130298 0.165881 1.061381 0.84312551E+01 0.84785646E+02 1.799450 1.759733 -1.228405 2.311561 0.996460 3.632986 10.667309 0.442225 1.377313 -0.688467 -0.008625 -0.007616 0.018182 0.021517 0.004175 -0.006894 -0.006031 0.006478 0.007513 -0.007971 -0.004314 0.012284 1.806847 2.035762 0.091369 -0.344051 1.595181 -0.059077 1.789597 0.000005 13 H 11.794369 4.267495 6.929464 0.184805 0.804916 0.56954215E+01 0.51798901E+02 1.486016 1.438549 -0.974626 2.453867 0.999011 3.137886 8.693625 0.494262 1.362556 -0.691985 -0.017364 -0.000298 0.004596 0.017964 0.002421 -0.005506 0.000364 -0.001761 0.012631 -0.006906 -0.000369 0.007275 1.506782 1.938009 0.048253 -0.118149 1.279753 -0.017006 1.302584 0.000005 14 H 3.985336 3.608171 2.827079 0.186961 0.869205 0.65714333E+01 0.62281709E+02 1.598730 1.573183 -1.064256 2.411506 0.996666 3.337147 9.608169 0.457589 1.412309 -0.682072 0.008931 0.000519 0.022216 0.023949 0.003573 -0.000801 -0.001922 -0.002570 0.016447 -0.006556 0.000268 0.006288 1.606102 1.511805 -0.094434 0.183907 1.406792 -0.143759 1.899710 0.000004 15 H 3.750945 3.057365 1.328816 0.167037 1.056586 0.83834856E+01 0.84191824E+02 1.794787 1.755411 -1.228019 2.312788 0.996402 3.623475 10.634788 0.442483 1.378365 -0.688285 -0.004410 -0.010352 -0.018010 0.021236 0.001262 0.003368 0.008185 -0.010173 0.007338 -0.007811 -0.004128 0.011938 1.802101 1.580976 -0.059867 -0.053217 2.040523 0.343287 1.784804 0.000005 16 H 12.992404 3.405903 6.447880 0.184714 0.804819 0.56957661E+01 0.51813173E+02 1.487207 1.439654 -0.976686 2.453191 0.999013 3.139384 8.704391 0.493426 1.364569 -0.691591 0.005281 -0.016538 -0.004614 0.017964 0.002506 -0.002043 0.004990 -0.001569 0.013313 -0.006907 -0.000414 0.007321 1.508010 1.318259 -0.160249 -0.021457 1.902208 0.117553 1.303564 0.000005 17 C 4.819856 11.242460 5.960052 0.743164 18.751718 0.22720483E+03 0.46685498E+04 6.914243 5.671903 -0.502172 1.917485 0.998599 21.976192 64.627374 0.561397 0.530972 -0.974250 -0.026653 -0.020865 0.019523 0.039076 -0.007907 0.065672 -0.065600 -0.017487 0.079993 -0.084299 -0.020769 0.105068 7.428502 7.894643 0.859987 -1.338641 7.618650 2.354260 6.772214 0.000015 18 C 5.648978 12.420107 6.417558 -0.542453 32.886840 0.55076114E+03 0.13741515E+05 8.757145 7.613760 -0.320893 1.868709 0.996792 33.192047 98.403533 0.621969 0.394699 -1.078205 -0.005980 -0.022078 -0.017560 0.028837 0.000719 -0.005946 -0.019110 0.001311 0.062529 -0.020365 -0.010219 0.030585 9.366942 8.381790 0.368726 0.155536 12.250820 1.472572 7.468216 0.000017 19 C 8.356493 3.663473 6.617326 0.798882 19.148381 0.21316961E+03 0.43020075E+04 6.947438 5.447956 -0.586356 1.894333 0.998671 21.191792 61.347570 0.581282 0.522123 -0.980371 -0.008041 0.051237 -0.000940 0.051873 -0.016389 0.053367 0.017986 0.018645 0.256943 -0.075098 -0.031726 0.106824 7.702259 8.598061 0.806006 -1.860834 9.592926 -0.087577 4.915789 0.000011 20 C -1.257840 9.315051 1.112995 0.735079 19.592365 0.22640514E+03 0.46075368E+04 6.922273 5.496008 -0.188280 2.013196 0.999547 21.373336 60.790522 0.601567 0.500311 -0.997533 -0.010347 0.019778 -0.011800 0.025248 0.033942 -0.063568 -0.060609 0.014899 0.056978 -0.066719 -0.043151 0.109870 7.741020 7.896025 -1.462796 2.675049 6.679241 1.378449 8.647795 0.000005 21 C 7.796812 9.101536 7.417291 0.745108 18.718648 0.22672245E+03 0.46566068E+04 6.909881 5.668588 -0.499148 1.918673 0.998564 21.953661 64.567119 0.561106 0.531479 -0.973924 -0.011061 -0.031202 -0.018521 0.037934 -0.000041 0.082864 -0.041236 0.025498 0.080018 -0.084382 -0.020441 0.104823 7.423676 7.123768 0.601295 -2.656079 8.378890 0.520310 6.768369 0.000015 22 C 8.649401 10.262300 6.959786 -0.543950 32.930286 0.55172061E+03 0.13770335E+05 8.764080 7.620338 -0.317781 1.869422 0.996766 33.209433 98.446602 0.621756 0.394694 -1.078295 -0.018194 -0.013230 0.015752 0.027463 -0.000219 0.017150 0.011714 0.001277 0.060560 -0.020667 -0.010089 0.030756 9.374304 11.649923 1.462844 -1.349474 9.002637 -0.617658 7.470352 0.000017 23 C 10.127576 10.042583 6.760018 0.797781 19.149807 0.21318362E+03 0.43023475E+04 6.947499 5.447929 -0.516216 1.913102 0.998202 21.194091 61.354003 0.581318 0.522084 -0.980393 0.051181 0.009503 0.000687 0.052060 -0.018478 0.000350 -0.056720 0.003533 0.258317 -0.074846 -0.032727 0.107573 7.702362 9.005218 0.944455 -0.508854 9.185709 1.791989 4.916158 0.000011 24 C -0.562982 8.815344 3.346120 0.734804 19.595514 0.22644599E+03 0.46086642E+04 6.923775 5.497052 -0.188902 2.012981 0.999544 21.375485 60.802383 0.601408 0.500410 -0.997464 0.021213 -0.003529 0.012557 0.024902 0.022842 0.037063 0.079551 -0.052796 0.056726 -0.066505 -0.043374 0.109879 7.742814 7.686837 -1.534469 -0.455014 6.892089 -2.975704 8.649517 0.000005 25 C 7.515583 2.844783 2.958177 0.743164 18.751714 0.22720478E+03 0.46685485E+04 6.914243 5.671903 -0.502172 1.917485 0.998599 21.976191 64.627375 0.561397 0.530972 -0.974250 0.026654 0.020865 -0.019523 0.039076 -0.007907 0.065672 -0.065600 -0.017487 0.079993 -0.084299 -0.020769 0.105068 7.428502 7.894643 0.859988 -1.338641 7.618650 2.354260 6.772214 0.000014 26 C 6.686461 1.667136 2.500671 -0.542454 32.886853 0.55076143E+03 0.13741524E+05 8.757149 7.613763 -0.320894 1.868709 0.996792 33.192059 98.403586 0.621968 0.394699 -1.078205 0.005980 0.022078 0.017560 0.028837 0.000719 -0.005946 -0.019110 0.001311 0.062529 -0.020365 -0.010219 0.030585 9.366946 8.381793 0.368726 0.155536 12.250825 1.472573 7.468219 0.000018 27 C 3.978946 10.423770 2.300903 0.798883 19.148379 0.21316959E+03 0.43020068E+04 6.947437 5.447955 -0.586356 1.894333 0.998671 21.191787 61.347545 0.581282 0.522123 -0.980371 0.008041 -0.051237 0.000940 0.051873 -0.016389 0.053367 0.017986 0.018645 0.256943 -0.075098 -0.031726 0.106823 7.702257 8.598059 0.806005 -1.860834 9.592924 -0.087576 4.915788 0.000011 28 C 13.593279 4.772192 7.805234 0.735080 19.592359 0.22640506E+03 0.46075347E+04 6.922271 5.496007 -0.188279 2.013196 0.999547 21.373330 60.790494 0.601567 0.500311 -0.997533 0.010347 -0.019777 0.011800 0.025248 0.033942 -0.063568 -0.060609 0.014899 0.056978 -0.066719 -0.043151 0.109870 7.741017 7.896022 -1.462796 2.675048 6.679239 1.378449 8.647791 0.000005 29 C 4.538627 4.985707 1.500938 0.745108 18.718650 0.22672247E+03 0.46566073E+04 6.909881 5.668588 -0.499148 1.918673 0.998564 21.953664 64.567132 0.561106 0.531479 -0.973924 0.011060 0.031202 0.018521 0.037934 -0.000041 0.082864 -0.041236 0.025498 0.080018 -0.084382 -0.020441 0.104823 7.423676 7.123769 0.601295 -2.656079 8.378891 0.520310 6.768369 0.000015 30 C 3.686038 3.824943 1.958443 -0.543951 32.930309 0.55172109E+03 0.13770350E+05 8.764085 7.620342 -0.317782 1.869421 0.996766 33.209450 98.446676 0.621756 0.394694 -1.078295 0.018194 0.013230 -0.015752 0.027462 -0.000219 0.017150 0.011714 0.001278 0.060561 -0.020667 -0.010089 0.030756 9.374310 11.649931 1.462846 -1.349476 9.002643 -0.617658 7.470356 0.000018 31 C 2.207863 4.044660 2.158211 0.797782 19.149808 0.21318363E+03 0.43023477E+04 6.947498 5.447929 -0.516217 1.913101 0.998202 21.194092 61.354004 0.581319 0.522084 -0.980393 -0.051180 -0.009503 -0.000687 0.052060 -0.018478 0.000350 -0.056720 0.003533 0.258317 -0.074846 -0.032727 0.107573 7.702361 9.005218 0.944454 -0.508854 9.185708 1.791988 4.916158 0.000011 32 C 2.257221 5.271899 5.572109 0.734805 19.595508 0.22644591E+03 0.46086620E+04 6.923772 5.497051 -0.188901 2.012982 0.999544 21.375479 60.802354 0.601408 0.500410 -0.997465 -0.021212 0.003529 -0.012557 0.024902 0.022842 0.037063 0.079551 -0.052796 0.056726 -0.066505 -0.043374 0.109879 7.742811 7.686834 -1.534468 -0.455014 6.892086 -2.975702 8.649513 0.000005 33 C -0.361932 9.827855 2.229557 -0.502269 31.136875 0.48368592E+03 0.11651196E+05 8.520398 7.195348 -0.206988 1.934941 0.995485 31.012038 89.551272 0.633472 0.401395 -1.076562 0.006404 0.008717 0.000190 0.010818 0.002505 -0.007065 0.004560 -0.002209 0.071719 -0.016444 -0.009215 0.025659 9.434670 8.587552 0.339876 2.018227 8.816174 -1.451304 10.900284 0.000006 34 C 12.697371 4.259388 6.688672 -0.502269 31.136874 0.48368591E+03 0.11651196E+05 8.520397 7.195347 -0.206988 1.934941 0.995485 31.012035 89.551254 0.633472 0.401394 -1.076562 -0.006404 -0.008717 -0.000190 0.010818 0.002505 -0.007066 0.004560 -0.002209 0.071719 -0.016444 -0.009215 0.025659 9.434668 8.587551 0.339876 2.018227 8.816172 -1.451304 10.900282 0.000007 35 O 3.689993 11.041333 6.477310 -0.769073 44.335620 0.77725022E+03 0.20596161E+05 10.011163 8.756297 -0.012030 1.980003 0.996886 32.523236 91.309303 0.624841 0.369923 -1.124567 0.103024 -0.051272 -0.059133 0.129381 -0.019370 0.001439 -0.058174 0.071729 0.058062 -0.082082 0.024438 0.057643 10.572171 14.995077 1.067764 -4.174271 7.572347 0.373706 9.149089 0.000017 36 O 9.054156 4.678522 6.370291 -0.762333 48.482877 0.70340943E+03 0.18063818E+05 10.468888 8.154581 0.296460 2.092492 0.997841 30.902408 83.637591 0.672788 0.354508 -1.143911 -0.044147 -0.101344 0.052518 0.122384 0.035655 0.027730 -0.014348 0.004514 0.086307 -0.060020 0.016968 0.043052 12.023806 10.987321 6.434311 -1.600404 18.029219 -2.352676 7.054878 0.000016 37 O 7.182152 3.725907 7.044509 -0.687855 42.750760 0.70425780E+03 0.18175428E+05 9.826472 8.362423 0.024820 2.022776 0.994922 30.428985 83.824935 0.637366 0.372361 -1.124701 0.053822 0.050871 -0.025501 0.078326 0.008664 0.019784 -0.003573 0.116708 0.221474 -0.096057 0.015598 0.080460 10.702152 15.477475 0.836430 -4.372334 7.290474 -0.100300 9.338508 0.000013 38 O -2.313409 9.939644 0.812986 -0.782048 52.553351 0.82965207E+03 0.22292322E+05 11.246470 9.057028 -0.093371 1.962565 0.996372 32.295319 90.583339 0.614809 0.370772 -1.126643 0.055959 -0.021201 0.020158 0.063145 -0.002662 -0.019565 -0.068060 0.109497 0.015626 -0.102049 0.035883 0.066167 12.731855 17.283012 -5.755401 3.564416 10.933623 -0.599563 9.978929 0.000004 39 O -0.952189 8.242709 0.544101 -0.611786 31.444426 0.52017224E+03 0.12390367E+05 7.818864 7.026321 0.695007 2.269888 0.997114 27.916384 72.822530 0.722485 0.355910 -1.142518 0.082142 -0.004518 0.011902 0.083123 -0.009210 -0.079028 -0.003150 -0.106592 0.051603 -0.111297 0.045051 0.066245 8.189839 6.265989 -1.595224 -0.337448 9.081082 2.696210 9.222447 0.000008 40 O 5.315031 10.489924 5.103011 -0.584652 32.499990 0.53153398E+03 0.12731855E+05 7.986215 7.097384 0.743626 2.277390 0.997205 28.047910 73.412940 0.719530 0.355383 -1.142737 -0.013482 0.004964 0.011651 0.018497 -0.119461 0.030204 -0.010909 0.000221 0.281620 -0.167119 0.052500 0.114620 8.372070 6.906102 -1.781135 -1.294555 8.327729 3.334438 9.882379 0.000025 41 O 7.965675 7.966399 6.900034 -0.769115 44.367307 0.77805156E+03 0.20623172E+05 10.017127 8.761688 -0.016243 1.978702 0.996893 32.532294 91.354256 0.624540 0.369997 -1.124485 -0.081429 0.081808 0.059545 0.129880 -0.037053 0.055543 0.017563 -0.034815 0.057605 -0.082365 0.025124 0.057241 10.578409 7.684741 -1.388374 -1.684082 14.895662 3.840596 9.154825 0.000016 42 O 10.867857 11.026986 7.007053 -0.762003 48.443117 0.70266240E+03 0.18039373E+05 10.462329 8.149350 0.295877 2.092531 0.997827 30.890881 83.587133 0.673133 0.354430 -1.144004 -0.081992 -0.074824 -0.052402 0.122749 0.027386 0.022134 -0.021877 -0.047262 0.085599 -0.060220 0.017160 0.043059 12.016284 13.423604 7.250434 1.719918 15.574327 2.264831 7.050921 0.000016 43 O 10.560455 8.949149 6.332834 -0.687550 42.801032 0.70533175E+03 0.18211119E+05 9.836415 8.370750 0.021523 2.021558 0.994914 30.444747 83.902356 0.636790 0.372535 -1.124506 0.031062 0.067464 0.025643 0.078574 -0.028757 0.009535 -0.017697 -0.103796 0.221150 -0.096329 0.015906 0.080423 10.713127 7.622584 -1.803612 -1.297425 15.168337 4.181698 9.348460 0.000012 44 O 0.365043 8.013403 3.646129 -0.781457 52.490540 0.82843386E+03 0.22250506E+05 11.236113 9.049015 -0.092129 1.963203 0.996376 32.275414 90.496978 0.615245 0.370660 -1.126774 -0.038150 0.046988 -0.019989 0.063741 -0.035139 0.058242 0.039928 -0.084289 0.015533 -0.101931 0.035970 0.065961 12.719808 15.035420 -6.498878 1.700890 13.155073 -3.184302 9.968930 0.000004 45 O 8.964359 8.763876 3.915013 -0.612260 31.458854 0.52049311E+03 0.12399951E+05 7.821055 7.028398 0.696471 2.270220 0.997171 27.924099 72.848923 0.722391 0.355901 -1.142523 -0.031061 0.076861 -0.012169 0.083788 0.024996 -0.022840 0.076198 0.095892 0.053327 -0.111731 0.044666 0.067065 8.192082 9.760749 -0.422722 -2.663862 5.590054 -0.538917 9.225442 0.000008 46 O 6.925826 9.331511 8.274333 -0.585829 32.505939 0.53166185E+03 0.12735285E+05 7.985847 7.096869 0.743929 2.277391 0.997240 28.055202 73.425589 0.719786 0.355246 -1.142883 0.007851 -0.010725 -0.010802 0.017128 -0.094959 0.020264 -0.025854 0.142695 0.281712 -0.166500 0.051490 0.115009 8.371814 9.257936 -0.992130 -3.572845 5.975405 0.166855 9.882099 0.000024 47 O 8.645446 3.045910 2.440919 -0.769073 44.335633 0.77725051E+03 0.20596170E+05 10.011164 8.756299 -0.012029 1.980003 0.996886 32.523242 91.309324 0.624841 0.369923 -1.124567 -0.103024 0.051272 0.059133 0.129381 -0.019370 0.001439 -0.058174 0.071729 0.058062 -0.082082 0.024438 0.057643 10.572173 14.995080 1.067765 -4.174272 7.572348 0.373706 9.149090 0.000016 48 O 3.281283 9.408721 2.547938 -0.762333 48.482832 0.70340873E+03 0.18063794E+05 10.468881 8.154575 0.296462 2.092492 0.997841 30.902399 83.637545 0.672789 0.354508 -1.143912 0.044147 0.101344 -0.052518 0.122384 0.035655 0.027730 -0.014348 0.004514 0.086307 -0.060020 0.016968 0.043052 12.023796 10.987312 6.434304 -1.600402 18.029204 -2.352674 7.054873 0.000015 49 O 5.153287 10.361336 1.873720 -0.687855 42.750726 0.70425712E+03 0.18175406E+05 9.826467 8.362419 0.024821 2.022776 0.994922 30.428973 83.824886 0.637367 0.372361 -1.124701 -0.053822 -0.050871 0.025501 0.078326 0.008664 0.019785 -0.003573 0.116708 0.221474 -0.096057 0.015598 0.080459 10.702145 15.477465 0.836427 -4.372331 7.290469 -0.100299 9.338502 0.000012 50 O 14.648848 4.147599 8.105243 -0.782049 52.553383 0.82965270E+03 0.22292343E+05 11.246475 9.057032 -0.093373 1.962564 0.996372 32.295329 90.583381 0.614809 0.370772 -1.126643 -0.055959 0.021201 -0.020157 0.063144 -0.002662 -0.019565 -0.068060 0.109497 0.015626 -0.102049 0.035883 0.066166 12.731861 17.283020 -5.755404 3.564418 10.933629 -0.599563 9.978934 0.000004 51 O 13.287628 5.844534 8.374128 -0.611786 31.444409 0.52017186E+03 0.12390356E+05 7.818860 7.026318 0.695008 2.269888 0.997114 27.916378 72.822503 0.722486 0.355910 -1.142518 -0.082142 0.004518 -0.011902 0.083123 -0.009210 -0.079028 -0.003150 -0.106592 0.051602 -0.111297 0.045052 0.066245 8.189836 6.265987 -1.595224 -0.337448 9.081078 2.696209 9.222442 0.000008 52 O 7.020408 3.597319 3.815218 -0.584651 32.499994 0.53153406E+03 0.12731857E+05 7.986216 7.097384 0.743624 2.277390 0.997205 28.047910 73.412942 0.719530 0.355383 -1.142737 0.013482 -0.004964 -0.011651 0.018497 -0.119461 0.030204 -0.010908 0.000221 0.281620 -0.167120 0.052500 0.114620 8.372071 6.906103 -1.781135 -1.294555 8.327729 3.334439 9.882380 0.000025 53 O 4.369764 6.120844 2.018195 -0.769115 44.367303 0.77805144E+03 0.20623168E+05 10.017126 8.761687 -0.016244 1.978702 0.996893 32.532292 91.354248 0.624540 0.369997 -1.124485 0.081429 -0.081808 -0.059545 0.129880 -0.037053 0.055542 0.017563 -0.034816 0.057605 -0.082366 0.025125 0.057241 10.578408 7.684740 -1.388374 -1.684082 14.895661 3.840596 9.154824 0.000016 54 O 1.467582 3.060257 1.911176 -0.762003 48.443120 0.70266244E+03 0.18039375E+05 10.462330 8.149351 0.295877 2.092531 0.997827 30.890882 83.587138 0.673133 0.354430 -1.144004 0.081992 0.074824 0.052401 0.122749 0.027386 0.022134 -0.021877 -0.047262 0.085599 -0.060220 0.017161 0.043059 12.016285 13.423605 7.250434 1.719917 15.574328 2.264831 7.050921 0.000016 55 O 1.774984 5.138094 2.585395 -0.687550 42.801040 0.70533192E+03 0.18211124E+05 9.836416 8.370751 0.021523 2.021559 0.994914 30.444751 83.902369 0.636790 0.372535 -1.124506 -0.031062 -0.067464 -0.025643 0.078573 -0.028757 0.009535 -0.017697 -0.103796 0.221151 -0.096329 0.015906 0.080423 10.713128 7.622585 -1.803613 -1.297426 15.168338 4.181698 9.348461 0.000012 56 O 11.970396 6.073840 5.272100 -0.781458 52.490549 0.82843405E+03 0.22250512E+05 11.236115 9.049017 -0.092129 1.963203 0.996376 32.275417 90.496991 0.615245 0.370660 -1.126774 0.038150 -0.046988 0.019989 0.063741 -0.035139 0.058242 0.039928 -0.084289 0.015533 -0.101931 0.035970 0.065961 12.719810 15.035423 -6.498880 1.700890 13.155075 -3.184302 9.968932 0.000004 57 O 3.371080 5.323367 5.003216 -0.612260 31.458849 0.52049300E+03 0.12399948E+05 7.821053 7.028397 0.696471 2.270220 0.997171 27.924098 72.848916 0.722391 0.355901 -1.142523 0.031061 -0.076861 0.012169 0.083788 0.024996 -0.022840 0.076198 0.095892 0.053326 -0.111732 0.044666 0.067065 8.192080 9.760748 -0.422722 -2.663861 5.590053 -0.538917 9.225441 0.000008 58 O 5.409613 4.755732 0.643896 -0.585829 32.505958 0.53166226E+03 0.12735298E+05 7.985851 7.096873 0.743927 2.277390 0.997240 28.055208 73.425618 0.719786 0.355246 -1.142883 -0.007851 0.010725 0.010802 0.017128 -0.094959 0.020264 -0.025854 0.142696 0.281712 -0.166500 0.051491 0.115009 8.371818 9.257941 -0.992130 -3.572847 5.975408 0.166855 9.882105 0.000025 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000902 The total net atomic charge of the unit cell is -0.000002 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= 7170 The rms potential error without charges in kcal/mol is= 6.49830 The rms potential error with partial charges in kcal/mol is= 0.79316 The RRMSE value at monopole order= 0.12206 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.79322 The RRMSE value at monopole order with cloud penetration is= 0.12207 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.33505 The RRMSE value at dipole order= 0.05156 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.33792 The RRMSE value at dipole order with cloud penetration= 0.05200 ****************************************************** 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.