64 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.655900 0.000000 0.000000 }, { -3.806075 8.375676 0.000000 }, { 0.000000 0.000000 15.857000 }] Pr 3.487924 6.274805 11.591626 2.121287 Pr 5.689851 2.100871 3.663126 2.121287 Pr 1.361901 2.100871 4.265374 2.121286 Pr -0.840026 6.274805 12.193874 2.121286 H 1.159127 4.363727 0.348854 0.140104 H -0.113057 2.839354 10.671761 0.143329 H 2.139798 1.348484 11.417040 0.131668 H -0.637252 4.011949 8.277354 0.140104 H 0.634932 5.536322 2.743261 0.143329 H -1.617923 7.027192 3.488540 0.131668 H 3.690698 4.011949 15.508146 0.140102 H 4.962882 5.536322 5.185239 0.143328 H 2.710027 7.027192 4.439960 0.131668 H 5.487077 4.363727 7.579646 0.140102 H 4.214893 2.839354 13.113739 0.143328 H 6.467748 1.348484 12.368460 0.131668 C 1.271490 1.520185 11.136371 -0.179395 C 1.651254 5.128426 14.361685 0.725227 C 0.449710 0.292311 11.161742 0.675018 C 1.643694 3.937405 11.003172 0.678061 C 0.800796 2.717907 10.849359 -0.132544 C 1.839806 4.410631 15.657202 -0.184908 C -0.749615 6.855491 3.207871 -0.179395 C -1.129379 3.247250 6.433185 0.725227 C 0.072165 8.083365 3.233242 0.675018 C -1.121819 4.438271 3.074672 0.678061 C -0.278921 5.657769 2.920859 -0.132544 C -1.317931 3.965045 7.728702 -0.184908 C 3.578335 6.855491 4.720629 -0.179395 C 3.198571 3.247250 1.495315 0.725224 C 4.400115 8.083365 4.695258 0.675018 C 3.206131 4.438271 4.853828 0.678061 C 4.049029 5.657769 5.007641 -0.132544 C 3.010019 3.965045 0.199798 -0.184870 C 5.599440 1.520185 12.649129 -0.179395 C 5.979204 5.128426 9.423815 0.725224 C 4.777660 0.292311 12.623758 0.675018 C 5.971644 3.937405 12.782328 0.678061 C 5.128746 2.717907 12.936141 -0.132544 C 6.167756 4.410631 8.128298 -0.184870 O 0.505561 5.592439 14.136515 -0.677405 O 2.638918 5.212183 13.602135 -0.688339 O 7.929617 0.283935 10.727260 -0.620175 O 2.898603 3.857836 10.934987 -0.604863 O -2.853668 7.622703 11.681852 -0.779662 O 1.071179 5.042995 11.227232 -0.747417 O 0.016314 2.783237 6.208016 -0.677405 O 6.538857 3.163493 5.673635 -0.688339 O 1.248158 8.091741 2.798760 -0.620175 O 6.279172 4.517840 3.006487 -0.604863 O 3.375543 0.752973 3.753352 -0.779662 O -0.549304 3.332681 3.298732 -0.747417 O 4.344264 2.783237 1.720485 -0.677406 O 2.210907 3.163493 2.254865 -0.688338 O -3.079792 8.091741 5.129740 -0.620175 O 1.951222 4.517840 4.922013 -0.604863 O 7.703493 0.752973 4.175148 -0.779663 O 3.778646 3.332681 4.629768 -0.747417 O 4.833511 5.592439 9.648985 -0.677406 O -1.689032 5.212183 10.183365 -0.688338 O 3.601667 0.283935 13.058239 -0.620175 O -1.429347 3.857836 12.850513 -0.604863 O 1.474282 7.622703 12.103648 -0.779662 O 5.399129 5.042995 12.558268 -0.747417 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 3.487924 6.274805 11.591626 2.121287 156.666749 0.37447362E+04 0.13429365E+06 18.836868 16.202236 2.698238 2.481871 0.999637 86.770527 210.865342 0.649699 0.262881 -1.340847 0.008410 -0.033073 0.009635 0.035460 -0.045253 0.149659 0.037474 0.075626 0.468492 -0.176311 -0.061028 0.237340 21.447962 26.216642 1.366397 -5.775862 22.130470 -0.933462 15.996775 0.000023 2 Pr 5.689851 2.100871 3.663126 2.121287 156.666670 0.37447340E+04 0.13429355E+06 18.836860 16.202230 2.698238 2.481871 0.999637 86.770521 210.865303 0.649699 0.262881 -1.340847 -0.008411 0.033073 0.009635 0.035460 -0.045253 -0.149659 -0.037474 0.075627 0.468491 -0.176311 -0.061028 0.237339 21.447953 26.216628 1.366395 5.775858 22.130461 0.933461 15.996769 0.000024 3 Pr 1.361901 2.100871 4.265374 2.121286 156.666868 0.37447402E+04 0.13429383E+06 18.836879 16.202247 2.698238 2.481870 0.999637 86.770549 210.865435 0.649698 0.262882 -1.340847 -0.008410 0.033073 -0.009635 0.035460 -0.045253 0.149658 0.037474 0.075627 0.468490 -0.176311 -0.061028 0.237339 21.447975 26.216655 1.366404 -5.775862 22.130487 -0.933465 15.996784 0.000024 4 Pr -0.840026 6.274805 12.193874 2.121286 156.666872 0.37447397E+04 0.13429381E+06 18.836880 16.202246 2.698237 2.481870 0.999637 86.770542 210.865415 0.649698 0.262882 -1.340847 0.008410 -0.033073 -0.009635 0.035459 -0.045253 -0.149659 -0.037474 0.075626 0.468492 -0.176311 -0.061029 0.237340 21.447977 26.216660 1.366400 5.775865 22.130486 0.933461 15.996785 0.000024 5 H 1.159127 4.363727 0.348854 0.140104 0.867248 0.61152448E+01 0.56275993E+02 1.516972 1.458238 -0.942608 2.459530 0.999458 3.203025 8.753154 0.510414 1.303991 -0.703840 -0.023718 -0.002117 0.022077 0.032471 0.000390 -0.004647 -0.000424 0.013584 -0.004959 -0.006007 -0.003557 0.009564 1.536105 1.675136 -0.040412 -0.311401 1.227458 -0.054760 1.705721 0.000001 6 H -0.113057 2.839354 10.671761 0.143329 0.953379 0.69821175E+01 0.67362132E+02 1.701606 1.622504 -1.328469 2.273484 0.994005 3.616549 10.596654 0.449016 1.413890 -0.680084 -0.036718 0.002913 -0.004010 0.037051 -0.000405 0.004519 -0.001380 0.013169 -0.026243 -0.009941 -0.002038 0.011979 1.737929 2.184493 -0.169966 0.192587 1.571980 -0.079962 1.457314 0.000001 7 H 2.139798 1.348484 11.417040 0.131668 1.046794 0.77391482E+01 0.75756883E+02 1.727900 1.642994 -1.370760 2.238267 0.994399 3.608284 10.265903 0.478374 1.308006 -0.701278 0.029645 -0.005561 0.013288 0.032959 -0.000452 -0.000193 0.002490 0.006876 -0.014063 -0.005961 0.000137 0.005825 1.758292 2.232459 -0.154598 0.307406 1.630401 -0.090243 1.412017 0.000001 8 H -0.637252 4.011949 8.277354 0.140104 0.867248 0.61152460E+01 0.56276001E+02 1.516971 1.458238 -0.942608 2.459530 0.999458 3.203025 8.753151 0.510414 1.303989 -0.703840 0.023718 0.002117 0.022077 0.032471 0.000389 0.004647 0.000424 0.013584 -0.004959 -0.006007 -0.003557 0.009564 1.536104 1.675136 -0.040412 0.311401 1.227458 0.054760 1.705720 0.000001 9 H 0.634932 5.536322 2.743261 0.143329 0.953380 0.69821212E+01 0.67362175E+02 1.701607 1.622504 -1.328470 2.273484 0.994005 3.616550 10.596656 0.449016 1.413889 -0.680084 0.036718 -0.002913 -0.004010 0.037051 -0.000405 -0.004519 0.001380 0.013169 -0.026243 -0.009941 -0.002038 0.011979 1.737929 2.184493 -0.169966 -0.192587 1.571980 0.079962 1.457315 0.000001 10 H -1.617923 7.027192 3.488540 0.131668 1.046794 0.77391396E+01 0.75756780E+02 1.727899 1.642993 -1.370760 2.238268 0.994399 3.608282 10.265897 0.478374 1.308007 -0.701278 -0.029645 0.005561 0.013288 0.032959 -0.000452 0.000193 -0.002490 0.006876 -0.014063 -0.005961 0.000137 0.005825 1.758291 2.232458 -0.154598 -0.307406 1.630401 0.090243 1.412016 0.000001 11 H 3.690698 4.011949 15.508146 0.140102 0.867263 0.61153720E+01 0.56277437E+02 1.516987 1.458251 -0.942617 2.459524 0.999457 3.203049 8.753231 0.510413 1.303986 -0.703841 0.023718 0.002117 -0.022077 0.032471 0.000389 -0.004647 -0.000424 0.013584 -0.004958 -0.006007 -0.003557 0.009564 1.536120 1.675156 -0.040413 -0.311411 1.227466 -0.054761 1.705739 0.000001 12 H 4.962882 5.536322 5.185239 0.143328 0.953381 0.69821320E+01 0.67362307E+02 1.701608 1.622506 -1.328472 2.273483 0.994005 3.616553 10.596668 0.449016 1.413890 -0.680084 0.036718 -0.002913 0.004010 0.037051 -0.000405 0.004519 -0.001380 0.013169 -0.026243 -0.009941 -0.002038 0.011979 1.737931 2.184495 -0.169966 0.192588 1.571981 -0.079962 1.457316 0.000001 13 H 2.710027 7.027192 4.439960 0.131668 1.046794 0.77391477E+01 0.75756879E+02 1.727900 1.642994 -1.370760 2.238267 0.994399 3.608284 10.265904 0.478374 1.308006 -0.701278 -0.029645 0.005561 -0.013288 0.032959 -0.000452 -0.000193 0.002490 0.006876 -0.014063 -0.005961 0.000137 0.005825 1.758292 2.232459 -0.154598 0.307406 1.630401 -0.090243 1.412017 0.000001 14 H 5.487077 4.363727 7.579646 0.140102 0.867264 0.61153724E+01 0.56277440E+02 1.516986 1.458251 -0.942617 2.459524 0.999457 3.203049 8.753230 0.510413 1.303985 -0.703841 -0.023718 -0.002117 -0.022077 0.032471 0.000389 0.004647 0.000424 0.013584 -0.004958 -0.006007 -0.003557 0.009564 1.536120 1.675156 -0.040413 0.311411 1.227466 0.054761 1.705739 0.000001 15 H 4.214893 2.839354 13.113739 0.143328 0.953381 0.69821318E+01 0.67362307E+02 1.701609 1.622506 -1.328472 2.273483 0.994005 3.616553 10.596670 0.449016 1.413890 -0.680084 -0.036718 0.002913 0.004010 0.037051 -0.000405 -0.004519 0.001380 0.013169 -0.026243 -0.009941 -0.002038 0.011979 1.737931 2.184495 -0.169967 -0.192588 1.571982 0.079962 1.457316 0.000001 16 H 6.467748 1.348484 12.368460 0.131668 1.046794 0.77391403E+01 0.75756791E+02 1.727900 1.642993 -1.370760 2.238267 0.994399 3.608282 10.265898 0.478374 1.308007 -0.701278 0.029645 -0.005561 -0.013288 0.032959 -0.000452 0.000193 -0.002490 0.006876 -0.014063 -0.005961 0.000137 0.005824 1.758292 2.232458 -0.154598 -0.307406 1.630401 0.090243 1.412016 0.000001 17 C 1.271490 1.520185 11.136371 -0.179395 36.224944 0.42898195E+03 0.10048585E+05 9.531322 6.911507 0.111324 2.020575 0.999284 29.113096 83.457658 0.626185 0.417578 -1.063794 0.005508 0.023974 0.005733 0.025257 -0.012837 -0.012435 0.017132 0.029135 0.171239 -0.049328 -0.013332 0.062661 11.385641 9.026612 0.892447 0.955958 19.831997 -1.683327 5.298313 -0.000001 18 C 1.651254 5.128426 14.361685 0.725227 20.561003 0.21517404E+03 0.43026072E+04 7.047240 5.288913 -0.147323 2.042193 0.999262 20.620627 57.217811 0.628333 0.487500 -1.008928 -0.009700 0.019772 -0.048756 0.053499 0.026577 0.006271 0.069377 -0.095515 -0.072910 -0.065575 -0.038329 0.103905 8.191920 8.826943 -1.628140 0.564952 5.415314 -2.632791 10.333503 0.000001 19 C 0.449710 0.292311 11.161742 0.675018 21.914306 0.23236282E+03 0.47306383E+04 7.290552 5.451516 -0.073170 2.046466 0.999542 21.431859 59.765990 0.627269 0.479622 -1.014290 -0.006822 -0.046414 -0.001684 0.046942 -0.042683 -0.039830 0.044267 0.014610 0.279388 -0.090332 -0.031031 0.121364 8.475064 8.377989 1.052073 1.100543 12.529683 -1.283996 4.517519 0.000001 20 C 1.643694 3.937405 11.003172 0.678061 21.469562 0.23197279E+03 0.47337454E+04 7.242927 5.490454 -0.105628 2.039905 0.999525 21.526929 60.644884 0.615925 0.487316 -1.007481 0.008963 0.042506 0.010737 0.044748 -0.029263 0.007244 -0.039027 0.011401 0.324870 -0.087549 -0.030459 0.118009 8.334912 9.853167 1.040652 -0.070172 10.774254 1.120699 4.377315 0.000002 21 C 0.800796 2.717907 10.849359 -0.132544 35.224207 0.43325706E+03 0.10176322E+05 9.412963 6.994054 0.040500 2.011252 0.998826 28.527767 81.954070 0.615910 0.423393 -1.059872 -0.004844 -0.014733 -0.001980 0.015634 -0.013679 -0.020475 0.003723 0.021802 0.206930 -0.052259 -0.021401 0.073660 11.075336 9.540362 1.031713 1.102503 18.226223 -0.815680 5.459424 0.000001 22 C 1.839806 4.410631 15.657202 -0.184908 33.578702 0.41138345E+03 0.95290276E+04 9.095530 6.774777 0.167331 2.038631 0.999579 28.791426 81.879730 0.632019 0.418383 -1.064056 -0.002498 -0.017616 0.011838 0.021371 0.021526 -0.007975 0.048325 -0.013671 -0.094138 -0.064198 0.008509 0.055689 10.795077 10.058557 -2.746545 2.983539 7.151428 -4.546200 15.175246 0.000000 23 C -0.749615 6.855491 3.207871 -0.179395 36.224936 0.42898189E+03 0.10048583E+05 9.531319 6.911506 0.111325 2.020576 0.999284 29.113093 83.457639 0.626185 0.417578 -1.063794 -0.005508 -0.023974 0.005733 0.025257 -0.012837 0.012435 -0.017132 0.029135 0.171239 -0.049328 -0.013332 0.062661 11.385637 9.026610 0.892447 -0.955957 19.831990 1.683326 5.298312 -0.000001 24 C -1.129379 3.247250 6.433185 0.725227 20.561002 0.21517405E+03 0.43026074E+04 7.047239 5.288913 -0.147323 2.042193 0.999262 20.620628 57.217813 0.628333 0.487500 -1.008928 0.009700 -0.019772 -0.048756 0.053499 0.026577 -0.006271 -0.069377 -0.095515 -0.072911 -0.065575 -0.038329 0.103904 8.191918 8.826943 -1.628140 -0.564949 5.415313 2.632789 10.333499 0.000001 25 C 0.072165 8.083365 3.233242 0.675018 21.914306 0.23236283E+03 0.47306385E+04 7.290551 5.451516 -0.073170 2.046466 0.999542 21.431858 59.765982 0.627269 0.479622 -1.014290 0.006823 0.046414 -0.001684 0.046942 -0.042683 0.039830 -0.044267 0.014610 0.279388 -0.090332 -0.031031 0.121364 8.475063 8.377988 1.052073 -1.100543 12.529682 1.283996 4.517518 0.000001 26 C -1.121819 4.438271 3.074672 0.678061 21.469561 0.23197277E+03 0.47337452E+04 7.242928 5.490454 -0.105628 2.039905 0.999525 21.526929 60.644890 0.615924 0.487316 -1.007481 -0.008963 -0.042506 0.010737 0.044748 -0.029263 -0.007244 0.039027 0.011401 0.324870 -0.087549 -0.030459 0.118009 8.334913 9.853168 1.040652 0.070171 10.774255 -1.120699 4.377315 0.000002 27 C -0.278921 5.657769 2.920859 -0.132544 35.224202 0.43325699E+03 0.10176320E+05 9.412962 6.994054 0.040501 2.011252 0.998826 28.527765 81.954062 0.615910 0.423393 -1.059872 0.004844 0.014733 -0.001980 0.015634 -0.013680 0.020475 -0.003723 0.021802 0.206930 -0.052259 -0.021401 0.073660 11.075335 9.540361 1.031713 -1.102503 18.226220 0.815680 5.459423 0.000001 28 C -1.317931 3.965045 7.728702 -0.184908 33.578700 0.41138345E+03 0.95290275E+04 9.095529 6.774777 0.167331 2.038631 0.999579 28.791427 81.879730 0.632019 0.418383 -1.064056 0.002498 0.017616 0.011838 0.021371 0.021526 0.007975 -0.048325 -0.013671 -0.094137 -0.064198 0.008509 0.055689 10.795076 10.058557 -2.746546 -2.983539 7.151428 4.546199 15.175243 -0.000000 29 C 3.578335 6.855491 4.720629 -0.179395 36.224951 0.42898201E+03 0.10048587E+05 9.531324 6.911508 0.111324 2.020575 0.999284 29.113098 83.457674 0.626184 0.417578 -1.063794 -0.005508 -0.023974 -0.005733 0.025257 -0.012837 -0.012435 0.017132 0.029135 0.171238 -0.049328 -0.013332 0.062661 11.385644 9.026613 0.892446 0.955958 19.832004 -1.683328 5.298314 -0.000001 30 C 3.198571 3.247250 1.495315 0.725224 20.561116 0.21517552E+03 0.43026441E+04 7.047264 5.288931 -0.147325 2.042191 0.999262 20.620695 57.218037 0.628332 0.487500 -1.008928 0.009700 -0.019773 0.048757 0.053500 0.026577 0.006272 0.069378 -0.095515 -0.072911 -0.065575 -0.038329 0.103904 8.191949 8.826972 -1.628147 0.564958 5.415332 -2.632804 10.333544 0.000001 31 C 4.400115 8.083365 4.695258 0.675018 21.914307 0.23236282E+03 0.47306385E+04 7.290553 5.451517 -0.073170 2.046466 0.999542 21.431860 59.765997 0.627269 0.479622 -1.014290 0.006822 0.046414 0.001684 0.046942 -0.042683 -0.039830 0.044267 0.014610 0.279388 -0.090332 -0.031031 0.121364 8.475065 8.377989 1.052073 1.100543 12.529686 -1.283996 4.517519 0.000001 32 C 3.206131 4.438271 4.853828 0.678061 21.469567 0.23197284E+03 0.47337470E+04 7.242930 5.490455 -0.105629 2.039905 0.999525 21.526933 60.644909 0.615924 0.487316 -1.007481 -0.008963 -0.042506 -0.010737 0.044748 -0.029263 0.007244 -0.039027 0.011401 0.324870 -0.087549 -0.030459 0.118009 8.334916 9.853171 1.040653 -0.070172 10.774259 1.120700 4.377316 0.000002 33 C 4.049029 5.657769 5.007641 -0.132544 35.224238 0.43325745E+03 0.10176335E+05 9.412972 6.994059 0.040497 2.011251 0.998826 28.527783 81.954153 0.615910 0.423393 -1.059872 0.004844 0.014733 0.001980 0.015634 -0.013679 -0.020475 0.003723 0.021802 0.206929 -0.052259 -0.021401 0.073660 11.075347 9.540370 1.031713 1.102504 18.226242 -0.815681 5.459428 0.000001 34 C 3.010019 3.965045 0.199798 -0.184870 33.577662 0.41136854E+03 0.95285880E+04 9.095303 6.774620 0.167374 2.038651 0.999579 28.790963 81.877789 0.632031 0.418379 -1.064060 0.002496 0.017616 -0.011839 0.021371 0.021525 -0.007975 0.048324 -0.013669 -0.094134 -0.064196 0.008509 0.055686 10.794790 10.058327 -2.746460 2.983408 7.151242 -4.546050 15.174802 -0.000001 35 C 5.599440 1.520185 12.649129 -0.179395 36.224928 0.42898172E+03 0.10048579E+05 9.531318 6.911505 0.111326 2.020576 0.999284 29.113087 83.457621 0.626185 0.417578 -1.063794 0.005508 0.023974 -0.005733 0.025257 -0.012837 0.012435 -0.017132 0.029135 0.171239 -0.049328 -0.013333 0.062661 11.385637 9.026610 0.892446 -0.955957 19.831990 1.683327 5.298312 -0.000001 36 C 5.979204 5.128426 9.423815 0.725224 20.561115 0.21517551E+03 0.43026437E+04 7.047263 5.288931 -0.147325 2.042191 0.999262 20.620694 57.218031 0.628332 0.487499 -1.008929 -0.009700 0.019773 0.048757 0.053500 0.026577 -0.006272 -0.069377 -0.095515 -0.072911 -0.065575 -0.038329 0.103904 8.191949 8.826972 -1.628147 -0.564957 5.415331 2.632803 10.333543 0.000001 37 C 4.777660 0.292311 12.623758 0.675018 21.914304 0.23236277E+03 0.47306371E+04 7.290551 5.451515 -0.073170 2.046466 0.999542 21.431860 59.765990 0.627269 0.479622 -1.014290 -0.006822 -0.046413 0.001684 0.046942 -0.042683 0.039830 -0.044267 0.014610 0.279388 -0.090332 -0.031031 0.121364 8.475063 8.377989 1.052073 -1.100542 12.529681 1.283995 4.517517 0.000001 38 C 5.971644 3.937405 12.782328 0.678061 21.469569 0.23197285E+03 0.47337475E+04 7.242931 5.490456 -0.105629 2.039904 0.999525 21.526935 60.644919 0.615924 0.487316 -1.007481 0.008963 0.042506 -0.010737 0.044748 -0.029263 -0.007244 0.039027 0.011401 0.324870 -0.087549 -0.030459 0.118009 8.334916 9.853173 1.040653 0.070172 10.774259 -1.120700 4.377317 0.000002 39 C 5.128746 2.717907 12.936141 -0.132544 35.224222 0.43325725E+03 0.10176329E+05 9.412967 6.994056 0.040498 2.011252 0.998826 28.527776 81.954116 0.615910 0.423393 -1.059872 -0.004844 -0.014733 0.001980 0.015634 -0.013680 0.020475 -0.003723 0.021802 0.206929 -0.052259 -0.021401 0.073660 11.075341 9.540366 1.031713 -1.102503 18.226232 0.815681 5.459426 0.000001 40 C 6.167756 4.410631 8.128298 -0.184870 33.577664 0.41136857E+03 0.95285889E+04 9.095303 6.774621 0.167374 2.038651 0.999579 28.790964 81.877794 0.632031 0.418379 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0.47999245E+03 0.11200024E+05 7.478845 6.686279 0.710894 2.265911 0.998265 27.893516 71.895408 0.751546 0.349274 -1.148500 0.023964 0.068409 -0.031200 0.078914 -0.034173 -0.003715 0.039815 0.141617 0.116593 -0.107946 0.040776 0.067170 7.809397 10.937156 0.360706 1.096464 6.979629 -0.211702 5.511407 -0.000002 44 O 2.898603 3.857836 10.934987 -0.604863 34.469098 0.53588025E+03 0.12853814E+05 8.351168 7.137738 0.534094 2.213289 0.997172 28.025965 73.251756 0.716238 0.356521 -1.142562 -0.000413 -0.057773 -0.008515 0.058398 -0.010410 -0.002857 -0.035183 0.154089 0.140258 -0.109114 0.054044 0.055070 9.156058 14.817008 0.891552 -0.499320 6.880076 0.131515 5.771091 -0.000001 45 O -2.853668 7.622703 11.681852 -0.779662 49.669707 0.73494627E+03 0.19123582E+05 10.730713 8.388535 0.149104 2.026474 0.999289 31.963727 87.705613 0.655608 0.359044 -1.137788 -0.018902 0.069888 -0.026041 0.076940 -0.038405 -0.030095 0.000753 -0.096146 0.221282 -0.102919 0.022677 0.080243 12.596160 10.530879 -3.845184 1.709096 19.934417 -3.335295 7.323183 -0.000001 46 O 1.071179 5.042995 11.227232 -0.747417 47.105768 0.74428533E+03 0.19478863E+05 10.455092 8.554917 -0.092460 1.964566 0.997799 31.721988 88.045631 0.634685 0.368743 -1.127270 0.001155 -0.072222 -0.020677 0.075133 -0.036619 0.001273 -0.010877 -0.091844 0.198253 -0.091813 0.023042 0.068771 11.801428 11.757158 -3.682162 -0.396466 16.038689 2.476481 7.608436 -0.000000 47 O 0.016314 2.783237 6.208016 -0.677405 37.323498 0.57480028E+03 0.14040563E+05 8.806929 7.375339 0.436515 2.155737 0.998273 29.259600 77.344244 0.706578 0.354877 -1.143116 -0.057203 0.029793 0.041852 0.076886 0.007793 -0.033220 -0.049233 -0.056344 -0.160045 -0.082491 0.003657 0.078833 9.790142 13.474262 -2.865201 -3.512115 7.185550 1.589929 8.710615 -0.000002 48 O 6.538857 3.163493 5.673635 -0.688339 39.827013 0.62814167E+03 0.15707989E+05 9.261159 7.796004 0.275552 2.107991 0.997170 29.575413 79.436169 0.675033 0.362842 -1.135325 0.040178 0.058776 0.047053 0.085340 0.015175 0.022238 -0.047715 -0.014081 -0.060745 -0.063654 0.013945 0.049709 10.220301 11.381695 0.165068 4.563831 6.511620 1.421786 12.767588 -0.000002 49 O 1.248158 8.091741 2.798760 -0.620175 29.797629 0.47999238E+03 0.11200022E+05 7.478844 6.686278 0.710893 2.265911 0.998265 27.893516 71.895405 0.751546 0.349274 -1.148500 -0.023964 -0.068409 -0.031200 0.078914 -0.034174 0.003715 -0.039815 0.141616 0.116593 -0.107946 0.040776 0.067170 7.809396 10.937153 0.360706 -1.096464 6.979628 0.211702 5.511406 -0.000002 50 O 6.279172 4.517840 3.006487 -0.604863 34.469093 0.53588016E+03 0.12853811E+05 8.351167 7.137737 0.534094 2.213289 0.997172 28.025964 73.251750 0.716238 0.356521 -1.142562 0.000413 0.057773 -0.008515 0.058398 -0.010410 0.002857 0.035183 0.154089 0.140258 -0.109113 0.054044 0.055070 9.156057 14.817006 0.891551 0.499320 6.880074 -0.131515 5.771090 -0.000001 51 O 3.375543 0.752973 3.753352 -0.779662 49.669662 0.73494552E+03 0.19123557E+05 10.730705 8.388530 0.149104 2.026474 0.999289 31.963717 87.705565 0.655609 0.359044 -1.137789 0.018902 -0.069888 -0.026040 0.076940 -0.038405 0.030095 -0.000754 -0.096146 0.221283 -0.102919 0.022676 0.080243 12.596150 10.530871 -3.845182 -1.709095 19.934400 3.335292 7.323178 -0.000001 52 O -0.549304 3.332681 3.298732 -0.747417 47.105797 0.74428589E+03 0.19478881E+05 10.455097 8.554921 -0.092462 1.964566 0.997799 31.721998 88.045671 0.634685 0.368743 -1.127270 -0.001155 0.072222 -0.020677 0.075133 -0.036619 -0.001273 0.010877 -0.091844 0.198253 -0.091813 0.023042 0.068771 11.801433 11.757164 -3.682163 0.396466 16.038696 -2.476482 7.608439 0.000000 53 O 4.344264 2.783237 1.720485 -0.677406 37.323607 0.57480266E+03 0.14040637E+05 8.806948 7.375358 0.436507 2.155734 0.998273 29.259645 77.344438 0.706577 0.354878 -1.143116 -0.057203 0.029792 -0.041852 0.076886 0.007793 0.033219 0.049234 -0.056343 -0.160047 -0.082491 0.003657 0.078834 9.790160 13.474290 -2.865202 3.512120 7.185561 -1.589927 8.710629 -0.000002 54 O 2.210907 3.163493 2.254865 -0.688338 39.827015 0.62814162E+03 0.15707988E+05 9.261161 7.796005 0.275549 2.107991 0.997170 29.575411 79.436175 0.675033 0.362842 -1.135325 0.040179 0.058776 -0.047053 0.085340 0.015175 -0.022238 0.047715 -0.014080 -0.060745 -0.063653 0.013944 0.049709 10.220302 11.381705 0.165064 -4.563824 6.511622 -1.421785 12.767580 -0.000001 55 O -3.079792 8.091741 5.129740 -0.620175 29.797636 0.47999250E+03 0.11200026E+05 7.478845 6.686279 0.710893 2.265911 0.998265 27.893518 71.895416 0.751546 0.349274 -1.148500 -0.023964 -0.068409 0.031200 0.078914 -0.034173 -0.003715 0.039815 0.141617 0.116593 -0.107946 0.040776 0.067170 7.809398 10.937156 0.360707 1.096464 6.979630 -0.211702 5.511407 -0.000002 56 O 1.951222 4.517840 4.922013 -0.604863 34.469086 0.53588000E+03 0.12853805E+05 8.351165 7.137735 0.534095 2.213289 0.997172 28.025961 73.251729 0.716238 0.356521 -1.142562 0.000413 0.057773 0.008515 0.058399 -0.010411 -0.002857 -0.035183 0.154089 0.140258 -0.109113 0.054043 0.055070 9.156055 14.817002 0.891551 -0.499321 6.880072 0.131515 5.771089 -0.000001 57 O 7.703493 0.752973 4.175148 -0.779663 49.669720 0.73494648E+03 0.19123589E+05 10.730715 8.388536 0.149103 2.026474 0.999289 31.963732 87.705630 0.655608 0.359044 -1.137788 0.018902 -0.069888 0.026040 0.076940 -0.038405 -0.030095 0.000753 -0.096146 0.221282 -0.102919 0.022677 0.080242 12.596162 10.530880 -3.845185 1.709096 19.934421 -3.335296 7.323184 -0.000001 58 O 3.778646 3.332681 4.629768 -0.747417 47.105782 0.74428561E+03 0.19478872E+05 10.455095 8.554920 -0.092462 1.964566 0.997799 31.721993 88.045656 0.634685 0.368743 -1.127270 -0.001155 0.072222 0.020677 0.075132 -0.036619 0.001273 -0.010877 -0.091844 0.198253 -0.091813 0.023042 0.068772 11.801431 11.757161 -3.682162 -0.396466 16.038696 2.476482 7.608438 -0.000000 59 O 4.833511 5.592439 9.648985 -0.677406 37.323620 0.57480293E+03 0.14040645E+05 8.806951 7.375360 0.436506 2.155734 0.998273 29.259648 77.344454 0.706577 0.354878 -1.143116 0.057203 -0.029793 -0.041852 0.076886 0.007793 -0.033220 -0.049234 -0.056343 -0.160048 -0.082491 0.003657 0.078834 9.790163 13.474294 -2.865202 -3.512121 7.185564 1.589928 8.710633 -0.000002 60 O -1.689032 5.212183 10.183365 -0.688338 39.826990 0.62814113E+03 0.15707972E+05 9.261156 7.796001 0.275550 2.107991 0.997170 29.575402 79.436138 0.675034 0.362842 -1.135325 -0.040179 -0.058776 -0.047053 0.085340 0.015175 0.022237 -0.047715 -0.014080 -0.060746 -0.063653 0.013944 0.049709 10.220297 11.381700 0.165063 4.563822 6.511619 1.421784 12.767573 -0.000001 61 O 3.601667 0.283935 13.058239 -0.620175 29.797645 0.47999255E+03 0.11200028E+05 7.478847 6.686280 0.710893 2.265911 0.998265 27.893521 71.895429 0.751546 0.349274 -1.148500 0.023964 0.068409 0.031200 0.078914 -0.034173 0.003715 -0.039815 0.141617 0.116593 -0.107946 0.040776 0.067170 7.809400 10.937163 0.360706 -1.096461 6.979632 0.211702 5.511405 -0.000002 62 O -1.429347 3.857836 12.850513 -0.604863 34.469086 0.53587997E+03 0.12853805E+05 8.351165 7.137735 0.534095 2.213289 0.997172 28.025960 73.251727 0.716238 0.356521 -1.142562 -0.000413 -0.057773 0.008515 0.058398 -0.010410 0.002857 0.035183 0.154089 0.140258 -0.109113 0.054043 0.055070 9.156055 14.817004 0.891550 0.499321 6.880072 -0.131514 5.771089 -0.000001 63 O 1.474282 7.622703 12.103648 -0.779662 49.669696 0.73494608E+03 0.19123576E+05 10.730710 8.388533 0.149104 2.026474 0.999289 31.963727 87.705604 0.655609 0.359044 -1.137789 -0.018902 0.069888 0.026040 0.076940 -0.038405 0.030095 -0.000753 -0.096146 0.221283 -0.102919 0.022677 0.080243 12.596156 10.530878 -3.845186 -1.709096 19.934410 3.335293 7.323181 -0.000001 64 O 5.399129 5.042995 12.558268 -0.747417 47.105823 0.74428641E+03 0.19478899E+05 10.455103 8.554925 -0.092463 1.964565 0.997799 31.722004 88.045709 0.634685 0.368743 -1.127270 0.001155 -0.072222 0.020677 0.075133 -0.036619 -0.001273 0.010877 -0.091844 0.198253 -0.091813 0.023042 0.068771 11.801440 11.757171 -3.682165 0.396467 16.038706 -2.476484 7.608443 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000089 The total net atomic charge of the unit cell is 0.000005 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= 41318 The rms potential error without charges in kcal/mol is= 5.98151 The rms potential error with partial charges in kcal/mol is= 1.02731 The RRMSE value at monopole order= 0.17175 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.01486 The RRMSE value at monopole order with cloud penetration is= 0.16967 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.43636 The RRMSE value at dipole order= 0.07295 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.42153 The RRMSE value at dipole order with cloud penetration= 0.07047 ****************************************************** 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.