100 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.726000 0.000000 0.000000 }, { 0.000000 11.298000 0.000000 }, { -0.387652 -5.648861 18.981072 }] Y 5.400542 3.280297 4.882311 1.863476 Y 4.300806 -2.368635 14.098761 1.863466 Y 0.937806 2.368842 14.098761 1.863476 Y 2.037542 8.017774 4.882311 1.863466 H 5.291239 2.759045 10.082745 0.125937 H 3.966326 5.150834 10.340888 0.112643 H 4.144906 3.461766 8.051771 0.093549 H 3.121574 6.009466 8.165657 0.135531 H 3.176264 3.572433 0.679522 0.128007 H 3.966839 6.117876 1.226177 0.105077 H 6.451671 1.977174 3.222986 0.339675 H 5.941716 0.655310 3.492517 0.419382 H 4.410109 8.408037 8.898327 0.125676 H 5.735022 -0.498179 8.640184 0.111738 H 5.556442 -2.187213 10.929301 0.094571 H -0.146226 0.360485 10.815415 0.134811 H -0.200916 -2.076438 18.301550 0.126356 H 5.734509 0.468997 17.754895 0.104175 H 3.249677 -3.671735 15.758086 0.340221 H 3.759632 6.304397 15.488555 0.418541 H 1.047109 2.890094 8.898327 0.125937 H 2.372022 0.498305 8.640184 0.112643 H 2.193442 2.187373 10.929301 0.093549 H 3.216774 -0.360327 10.815415 0.135531 H 3.162084 2.076706 18.301550 0.128007 H 2.371509 -0.468737 17.754895 0.105077 H -0.113323 3.671965 15.758086 0.339675 H 0.396632 4.993829 15.488555 0.419381 H 1.928239 -2.758898 10.082745 0.125676 H 0.603326 6.147318 10.340888 0.111738 H 0.781906 7.836352 8.051771 0.094571 H 6.484574 5.288654 8.165657 0.134811 H 6.539264 7.725577 0.679522 0.126356 H 0.603839 5.180142 1.226177 0.104175 H 3.088671 9.320874 3.222986 0.340221 H 2.578716 -0.655258 3.492517 0.418541 C 5.384614 3.651601 11.965668 0.673539 C 5.002729 3.514885 10.542087 -0.224354 C 4.275014 4.404033 9.881546 -0.044824 C 3.935866 4.263927 8.473151 -0.015411 C 3.347947 5.207305 7.751870 -0.280740 C 3.039375 5.036695 6.328289 0.726156 C 4.187813 3.909126 2.459947 0.653079 C 3.589328 4.245797 1.169234 -0.240008 C 3.613299 5.446771 0.687115 -0.026211 C 4.316734 -1.997435 7.015404 0.674803 C 4.698619 -2.134130 8.438985 -0.224890 C 5.426334 -1.244973 9.099526 -0.043405 C 5.765482 -1.385058 10.507921 -0.016255 C 6.353401 -0.441670 11.229202 -0.280292 C -0.064027 -0.612259 12.652783 0.727303 C 5.513535 -1.739771 16.521125 0.651423 C 6.112020 -1.403081 17.811838 -0.235683 C 6.088049 -0.202100 18.293957 -0.026369 C 0.953734 1.997538 7.015404 0.673539 C 1.335619 2.134254 8.438985 -0.224354 C 2.063334 1.245106 9.099526 -0.044824 C 2.402482 1.385212 10.507921 -0.015411 C 2.990401 0.441834 11.229202 -0.280740 C 3.298973 0.612444 12.652783 0.726156 C 2.150535 1.740013 16.521125 0.653079 C 2.749020 1.403342 17.811838 -0.240008 C 2.725049 0.202368 18.293957 -0.026211 C 2.021614 7.646574 11.965668 0.674803 C 1.639729 7.783269 10.542087 -0.224890 C 0.912014 6.894112 9.881546 -0.043405 C 0.572866 7.034197 8.473151 -0.016255 C -0.015053 6.090809 7.751870 -0.280292 C 6.402375 6.261398 6.328289 0.727303 C 0.824813 7.388910 2.459947 0.651423 C 0.226328 7.052220 1.169234 -0.235683 C 0.250299 5.851239 0.687115 -0.026369 O 4.799309 4.461673 12.697198 -0.581414 O 6.340241 2.909325 12.334660 -0.699486 O 3.365520 3.958861 5.738737 -0.652334 O 5.784537 5.340607 5.754681 -0.640336 O 4.822316 4.772298 3.106822 -0.611162 O 4.101253 2.737527 2.910937 -0.690230 O 6.441003 1.351270 4.008802 -0.669799 O 4.902039 -1.187374 6.283874 -0.581869 O 3.361107 8.558284 6.646412 -0.700220 O 6.335828 -1.690084 13.242335 -0.653185 O 3.916811 -0.308339 13.226391 -0.640338 O 4.879032 -0.876609 15.874250 -0.611818 O 5.600095 -2.911377 16.070135 -0.689356 O 3.260345 -4.297650 14.972270 -0.669143 O 1.539039 1.187466 6.283874 -0.581414 O -0.001893 2.739814 6.646412 -0.699486 O 2.972828 1.690278 13.242335 -0.652334 O 0.553811 0.308532 13.226391 -0.640336 O 1.516032 0.876841 15.874250 -0.611163 O 2.237095 2.911612 16.070135 -0.690230 O -0.102655 4.297869 14.972270 -0.669799 O 1.436309 6.836513 12.697198 -0.581869 O 2.977241 -2.909145 12.334660 -0.700220 O 0.002520 7.339223 5.738737 -0.653185 O 2.421537 5.957478 5.754681 -0.640338 O 1.459316 6.525748 3.106822 -0.611818 O 0.738253 8.560516 2.910937 -0.689356 O 3.078003 9.946789 4.008802 -0.669142 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 Y 5.400542 3.280297 4.882311 1.863476 158.928398 0.40736235E+04 0.15541488E+06 22.389838 19.720805 0.313138 1.843321 0.999959 68.818656 197.113836 0.448430 0.358014 -1.191535 0.008894 -0.025917 0.050135 0.057135 0.192123 -0.185531 -0.093149 0.123410 -0.451723 -0.241520 -0.118139 0.359659 24.746342 23.281650 -5.056300 6.016785 22.821539 0.358797 28.135836 0.000001 2 Y 4.300806 -2.368635 14.098761 1.863466 158.817761 0.40695642E+04 0.15521705E+06 22.376988 19.708637 0.315756 1.844157 0.999956 68.797201 197.007397 0.448661 0.357929 -1.191639 -0.008809 -0.025672 -0.051084 0.057847 -0.193105 -0.185322 0.093672 0.124178 -0.452164 -0.241383 -0.119312 0.360695 24.732421 23.268053 5.052763 6.015308 22.808899 -0.357464 28.120311 0.000001 3 Y 0.937806 2.368842 14.098761 1.863476 158.928391 0.40736233E+04 0.15541488E+06 22.389837 19.720805 0.313138 1.843321 0.999959 68.818655 197.113833 0.448430 0.358014 -1.191535 -0.008894 0.025917 -0.050135 0.057135 0.192123 -0.185531 -0.093149 0.123410 -0.451723 -0.241520 -0.118139 0.359659 24.746341 23.281648 -5.056299 6.016784 22.821540 0.358797 28.135835 0.000003 4 Y 2.037542 8.017774 4.882311 1.863466 158.817744 0.40695637E+04 0.15521703E+06 22.376986 19.708636 0.315756 1.844157 0.999956 68.797199 197.007385 0.448661 0.357929 -1.191639 0.008809 0.025672 0.051084 0.057847 -0.193105 -0.185322 0.093672 0.124178 -0.452164 -0.241383 -0.119312 0.360695 24.732419 23.268050 5.052761 6.015308 22.808898 -0.357463 28.120309 0.000005 5 H 5.291239 2.759045 10.082745 0.125937 0.903927 0.68391556E+01 0.65357238E+02 1.614469 1.584908 -1.072190 2.380004 0.996684 3.563751 10.245547 0.465348 1.377326 -0.687541 0.006733 -0.025488 -0.017100 0.031423 -0.006476 0.004966 0.006705 -0.013742 0.018108 -0.014961 0.003213 0.011748 1.623593 1.523581 -0.224964 -0.060734 1.898402 0.125175 1.448798 0.000004 6 H 3.966326 5.150834 10.340888 0.112643 0.957938 0.72898261E+01 0.70494673E+02 1.651137 1.614866 -1.036681 2.389423 0.997464 3.579945 10.215541 0.472150 1.341490 -0.694931 -0.012636 0.027531 0.020153 0.036384 -0.004794 0.000502 0.003700 -0.010989 -0.008138 -0.006846 -0.002699 0.009545 1.657341 1.510993 -0.273049 -0.064319 1.933579 0.194361 1.527451 0.000003 7 H 4.144906 3.461766 8.051771 0.093549 1.091520 0.88366131E+01 0.90004138E+02 1.816386 1.788242 -1.321420 2.238710 0.993276 3.983100 11.809987 0.443130 1.357057 -0.690309 0.006126 -0.032320 -0.013718 0.035641 -0.007390 0.005810 0.002478 -0.023300 -0.012657 -0.015256 -0.000681 0.015936 1.818400 1.637991 -0.138251 -0.029898 2.135868 0.145400 1.681341 0.000003 8 H 3.121574 6.009466 8.165657 0.135531 0.884659 0.66524804E+01 0.63765497E+02 1.645241 1.604365 -1.412033 2.222081 0.992942 3.797134 11.293698 0.440403 1.450955 -0.671937 -0.003096 0.024508 0.016453 0.029680 -0.002025 0.004764 0.003379 -0.013617 0.012119 -0.010979 0.002957 0.008021 1.666709 1.541594 -0.245730 -0.065235 1.993524 0.194790 1.465008 0.000003 9 H 3.176264 3.572433 0.679522 0.128007 1.124429 0.87383404E+01 0.87097201E+02 1.753776 1.706842 -0.921859 2.447066 0.998963 3.349438 9.237539 0.491521 1.250227 -0.718014 -0.015458 -0.015721 -0.015228 0.026795 0.005899 0.008824 0.000927 -0.007472 0.021076 -0.013315 0.001043 0.012272 1.746562 1.631671 0.208772 0.231182 1.818926 0.191029 1.789088 -0.000006 10 H 3.966839 6.117876 1.226177 0.105077 1.055457 0.84316154E+01 0.84431012E+02 1.749000 1.725951 -1.216050 2.300461 0.994539 3.736535 10.797392 0.461676 1.324883 -0.698137 0.011995 0.023231 0.026319 0.037098 0.004191 0.004063 0.003462 -0.024627 0.002704 -0.014273 0.000390 0.013883 1.749790 1.658418 0.140435 0.197666 1.706993 0.181730 1.883960 -0.000002 11 H 6.451671 1.977174 3.222986 0.339675 0.985259 0.72999453E+01 0.70180708E+02 1.657773 1.592574 -1.377603 2.284876 0.999806 2.945558 8.212777 0.488987 1.302899 -0.704372 0.017056 0.024097 -0.020872 0.036156 0.013545 -0.000992 -0.008334 -0.025808 0.031035 -0.024052 0.003853 0.020199 1.683267 1.398394 0.014126 -0.039370 1.906209 -0.407257 1.745199 -0.000004 12 H 5.941716 0.655310 3.492517 0.419382 0.850961 0.60686402E+01 0.56824905E+02 1.664334 1.585916 -1.518209 2.329804 0.997485 2.563473 7.525543 0.420880 1.554176 -0.660768 -0.010362 -0.030448 -0.002519 0.032262 0.008078 0.005733 0.002621 -0.013454 0.013628 -0.013749 0.001981 0.011768 1.689340 1.508162 0.298958 0.109873 2.088125 0.186027 1.471733 -0.000004 13 H 4.410109 8.408037 8.898327 0.125676 0.903736 0.68397873E+01 0.65382676E+02 1.616097 1.586488 -1.074970 2.379364 0.996680 3.567700 10.267597 0.464327 1.379947 -0.687026 -0.007105 -0.025559 0.017159 0.031593 0.006437 0.005050 -0.006892 -0.013667 0.017489 -0.014946 0.003103 0.011842 1.625259 1.525178 0.225276 -0.060746 1.900360 -0.125179 1.450240 0.000004 14 H 5.735022 -0.498179 8.640184 0.111738 0.962663 0.73318909E+01 0.70976730E+02 1.653540 1.617019 -1.027949 2.391728 0.997497 3.586696 10.227625 0.473108 1.337351 -0.695730 0.012885 0.027802 -0.020201 0.036702 0.005063 0.000750 -0.003695 -0.011156 -0.007701 -0.007263 -0.002396 0.009660 1.659803 1.512983 0.273905 -0.064595 1.936936 -0.195061 1.529490 0.000003 15 H 5.556442 -2.187213 10.929301 0.094571 1.090007 0.88217246E+01 0.89818834E+02 1.815062 1.787039 -1.394977 2.206373 0.992570 3.979384 11.798566 0.443146 1.357518 -0.690218 -0.006359 -0.032308 0.013190 0.035471 0.007179 0.005936 -0.002400 -0.022833 -0.012633 -0.015107 -0.000508 0.015615 1.817063 1.636999 0.138013 -0.029801 2.133955 -0.145057 1.680235 0.000003 16 H -0.146226 0.360485 10.815415 0.134811 0.884409 0.66497018E+01 0.63729549E+02 1.644855 1.603995 -1.412585 2.222085 0.993046 3.795848 11.287510 0.440486 1.450892 -0.671972 0.003248 0.025010 -0.016281 0.030018 0.001987 0.004820 -0.003359 -0.013167 0.012446 -0.010851 0.002892 0.007958 1.666302 1.541194 0.245676 -0.065243 1.993062 -0.194787 1.464649 0.000003 17 H -0.200916 -2.076438 18.301550 0.126356 1.129404 0.87851384E+01 0.87671410E+02 1.758234 1.710834 -0.921271 2.446391 0.998960 3.356285 9.258929 0.491245 1.249391 -0.718210 0.015773 -0.016317 0.015355 0.027401 -0.005858 0.008706 -0.001002 -0.007095 0.020788 -0.013052 0.000874 0.012178 1.751030 1.635553 -0.209990 0.232392 1.823813 -0.192296 1.793725 -0.000006 18 H 5.734509 0.468997 17.754895 0.104175 1.055180 0.84245285E+01 0.84308601E+02 1.745837 1.722938 -1.205355 2.304197 0.994639 3.732334 10.767892 0.463185 1.321372 -0.698879 -0.011940 0.023261 -0.026677 0.037354 -0.004245 0.004183 -0.003495 -0.024671 0.002421 -0.014319 0.000331 0.013987 1.746586 1.655517 -0.140017 0.196999 1.704015 -0.181174 1.880227 -0.000002 19 H 3.249677 -3.671735 15.758086 0.340221 0.980905 0.72592423E+01 0.69690586E+02 1.652831 1.588119 -1.369204 2.289174 0.999832 2.938628 8.187146 0.489685 1.302885 -0.704388 -0.016821 0.023652 0.020846 0.035734 -0.013734 -0.000977 0.008399 -0.025961 0.030636 -0.024184 0.003834 0.020350 1.678122 1.394730 -0.014014 -0.039131 1.899803 0.405191 1.739833 -0.000004 20 H 3.759632 6.304397 15.488555 0.418541 0.849128 0.60509463E+01 0.56601394E+02 1.659941 1.582029 -1.502375 2.336155 0.997495 2.561011 7.507333 0.422149 1.551089 -0.661289 0.010590 -0.030647 0.002816 0.032547 -0.008064 0.005923 -0.002598 -0.013610 0.013003 -0.013791 0.001933 0.011857 1.684762 1.504485 -0.297573 0.109447 2.081516 -0.185242 1.468286 -0.000005 21 H 1.047109 2.890094 8.898327 0.125937 0.903927 0.68391556E+01 0.65357238E+02 1.614469 1.584908 -1.072190 2.380004 0.996684 3.563751 10.245547 0.465348 1.377326 -0.687541 -0.006733 0.025488 0.017100 0.031423 -0.006476 0.004966 0.006705 -0.013742 0.018108 -0.014961 0.003213 0.011748 1.623593 1.523581 -0.224964 -0.060734 1.898402 0.125175 1.448798 0.000004 22 H 2.372022 0.498305 8.640184 0.112643 0.957938 0.72898304E+01 0.70494720E+02 1.651137 1.614866 -1.036682 2.389423 0.997464 3.579946 10.215542 0.472150 1.341489 -0.694931 0.012636 -0.027531 -0.020153 0.036384 -0.004794 0.000502 0.003700 -0.010989 -0.008138 -0.006846 -0.002699 0.009545 1.657341 1.510993 -0.273049 -0.064319 1.933579 0.194361 1.527451 0.000003 23 H 2.193442 2.187373 10.929301 0.093549 1.091521 0.88366224E+01 0.90004254E+02 1.816387 1.788243 -1.321421 2.238709 0.993276 3.983102 11.809993 0.443130 1.357057 -0.690309 -0.006126 0.032320 0.013718 0.035641 -0.007390 0.005810 0.002478 -0.023300 -0.012657 -0.015256 -0.000681 0.015936 1.818401 1.637992 -0.138251 -0.029898 2.135869 0.145401 1.681342 0.000003 24 H 3.216774 -0.360327 10.815415 0.135531 0.884659 0.66524822E+01 0.63765515E+02 1.645241 1.604365 -1.412033 2.222081 0.992942 3.797134 11.293696 0.440403 1.450954 -0.671937 0.003096 -0.024508 -0.016453 0.029680 -0.002025 0.004764 0.003379 -0.013617 0.012119 -0.010979 0.002957 0.008021 1.666709 1.541594 -0.245730 -0.065235 1.993524 0.194790 1.465008 0.000003 25 H 3.162084 2.076706 18.301550 0.128007 1.124429 0.87383366E+01 0.87097157E+02 1.753776 1.706842 -0.921859 2.447066 0.998963 3.349437 9.237537 0.491521 1.250228 -0.718014 0.015458 0.015721 0.015228 0.026795 0.005899 0.008824 0.000927 -0.007472 0.021076 -0.013315 0.001043 0.012272 1.746562 1.631671 0.208772 0.231182 1.818926 0.191029 1.789088 -0.000006 26 H 2.371509 -0.468737 17.754895 0.105077 1.055457 0.84316148E+01 0.84431007E+02 1.749000 1.725951 -1.216050 2.300461 0.994539 3.736535 10.797393 0.461676 1.324883 -0.698137 -0.011995 -0.023231 -0.026319 0.037098 0.004191 0.004063 0.003462 -0.024627 0.002704 -0.014273 0.000390 0.013883 1.749790 1.658418 0.140435 0.197666 1.706993 0.181730 1.883960 -0.000002 27 H -0.113323 3.671965 15.758086 0.339675 0.985259 0.72999470E+01 0.70180729E+02 1.657774 1.592574 -1.377603 2.284876 0.999806 2.945558 8.212778 0.488987 1.302900 -0.704372 -0.017056 -0.024097 0.020872 0.036155 0.013545 -0.000992 -0.008334 -0.025808 0.031035 -0.024052 0.003853 0.020199 1.683268 1.398394 0.014126 -0.039370 1.906210 -0.407258 1.745199 -0.000004 28 H 0.396632 4.993829 15.488555 0.419381 0.850961 0.60686404E+01 0.56824909E+02 1.664334 1.585917 -1.518209 2.329804 0.997485 2.563473 7.525544 0.420880 1.554177 -0.660767 0.010362 0.030448 0.002519 0.032262 0.008078 0.005733 0.002621 -0.013454 0.013628 -0.013749 0.001981 0.011768 1.689341 1.508163 0.298958 0.109873 2.088126 0.186027 1.471733 -0.000005 29 H 1.928239 -2.758898 10.082745 0.125676 0.903736 0.68397831E+01 0.65382627E+02 1.616097 1.586488 -1.074969 2.379364 0.996680 3.567699 10.267594 0.464327 1.379948 -0.687026 0.007105 0.025559 -0.017159 0.031593 0.006437 0.005050 -0.006892 -0.013667 0.017489 -0.014946 0.003103 0.011842 1.625259 1.525178 0.225275 -0.060746 1.900360 -0.125179 1.450240 0.000003 30 H 0.603326 6.147318 10.340888 0.111738 0.962663 0.73318909E+01 0.70976730E+02 1.653540 1.617019 -1.027949 2.391728 0.997497 3.586696 10.227625 0.473108 1.337351 -0.695730 -0.012885 -0.027802 0.020201 0.036702 0.005063 0.000750 -0.003695 -0.011156 -0.007701 -0.007263 -0.002396 0.009660 1.659803 1.512983 0.273905 -0.064595 1.936936 -0.195061 1.529490 0.000003 31 H 0.781906 7.836352 8.051771 0.094571 1.090007 0.88217246E+01 0.89818834E+02 1.815062 1.787039 -1.394977 2.206373 0.992570 3.979384 11.798566 0.443146 1.357518 -0.690218 0.006359 0.032308 -0.013190 0.035471 0.007179 0.005936 -0.002400 -0.022833 -0.012633 -0.015107 -0.000508 0.015615 1.817063 1.636999 0.138013 -0.029801 2.133955 -0.145057 1.680235 0.000003 32 H 6.484574 5.288654 8.165657 0.134811 0.884409 0.66496986E+01 0.63729512E+02 1.644855 1.603995 -1.412585 2.222085 0.993046 3.795847 11.287507 0.440486 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-0.235829 8.770775 0.000002 38 C 5.002729 3.514885 10.542087 -0.224354 36.040869 0.48874335E+03 0.11824844E+05 9.492958 7.393894 0.184253 2.032121 0.999166 30.203407 87.921035 0.603524 0.419466 -1.062869 -0.003070 -0.012429 -0.005499 0.013934 0.018036 -0.025128 -0.003290 0.037316 -0.124504 -0.048738 -0.004370 0.053108 10.686383 8.598277 -3.027512 4.122170 10.039163 -3.449370 13.421709 0.000006 39 C 4.275014 4.404033 9.881546 -0.044824 31.197140 0.40301627E+03 0.93257427E+04 8.719323 6.776613 0.159131 2.045957 0.999614 28.063193 80.849497 0.619457 0.427301 -1.054107 -0.011980 -0.007150 -0.029822 0.032924 0.021202 -0.011663 -0.001696 0.010046 -0.024624 -0.020986 -0.007779 0.028765 9.762807 7.685574 -2.790177 3.599435 9.106832 -3.135849 12.496016 0.000004 40 C 3.935866 4.263927 8.473151 -0.015411 31.152966 0.41370390E+03 0.96808044E+04 8.819732 6.942488 -0.184965 1.929089 0.999353 28.708930 84.446851 0.599118 0.436890 -1.043412 0.005567 0.016358 0.035286 0.039289 0.013804 -0.016686 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0.674803 20.865151 0.23587146E+03 0.48334196E+04 7.086116 5.546114 -0.316867 1.964734 0.998990 21.799726 61.542363 0.611214 0.489028 -1.006595 -0.037610 -0.027131 -0.038687 0.060393 -0.058426 -0.013749 0.020555 -0.030238 -0.123256 -0.046319 -0.039375 0.085695 7.791868 7.539729 2.738440 1.633784 7.073378 0.234536 8.762498 0.000002 47 C 4.698619 -2.134130 8.438985 -0.224890 36.107384 0.48987990E+03 0.11859751E+05 9.505072 7.402892 0.182750 2.031164 0.999193 30.238323 88.062906 0.603081 0.419512 -1.062793 0.003305 -0.012829 0.005562 0.014368 -0.018354 -0.025323 0.002616 0.035958 -0.124470 -0.048954 -0.003840 0.052795 10.700476 8.610167 3.032741 4.128329 10.052968 3.455845 13.438294 0.000006 48 C 5.426334 -1.244973 9.099526 -0.043405 31.113893 0.40166014E+03 0.92865420E+04 8.704541 6.765599 0.151049 2.044241 0.999594 28.021011 80.694248 0.619906 0.427351 -1.054075 0.011646 -0.006913 0.028633 0.031674 -0.021192 -0.012108 0.001518 0.010097 -0.027591 -0.021263 -0.008019 0.029282 9.745736 7.672502 2.786549 3.590273 9.094249 3.126486 12.470457 0.000004 49 C 5.765482 -1.385058 10.507921 -0.016255 31.198403 0.41446957E+03 0.97033689E+04 8.829157 6.949775 -0.184427 1.928953 0.999379 28.733543 84.544143 0.598682 0.436999 -1.043330 -0.005723 0.017485 -0.034901 0.039453 -0.015173 -0.016480 0.000171 0.031378 -0.063085 -0.027252 -0.009235 0.036487 9.842621 7.338830 2.181531 3.404139 9.335083 3.398763 12.853950 0.000004 50 C 6.353401 -0.441670 11.229202 -0.280292 36.307034 0.52178016E+03 0.12868820E+05 9.583826 7.671083 -0.145304 1.925873 0.997981 31.390408 93.118509 0.587216 0.422919 -1.057681 -0.006824 0.017633 -0.022132 0.029108 -0.034500 -0.014729 0.001997 0.034280 -0.104783 -0.038925 -0.019054 0.057980 10.716360 8.328215 2.981643 3.334126 10.344279 2.920351 13.476586 0.000003 51 C -0.064027 -0.612259 12.652783 0.727303 19.370193 0.22345783E+03 0.45440071E+04 6.868790 5.476499 -0.390935 1.948464 0.998979 21.596599 61.904003 0.598440 0.503317 -0.993558 0.034153 -0.015120 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57 C 2.063334 1.245106 9.099526 -0.044824 31.197142 0.40301630E+03 0.93257437E+04 8.719324 6.776613 0.159130 2.045957 0.999614 28.063195 80.849505 0.619457 0.427301 -1.054107 0.011980 0.007150 0.029822 0.032924 0.021202 -0.011663 -0.001696 0.010046 -0.024624 -0.020986 -0.007779 0.028765 9.762808 7.685575 -2.790177 3.599436 9.106832 -3.135850 12.496017 0.000004 58 C 2.402482 1.385212 10.507921 -0.015411 31.152964 0.41370385E+03 0.96808031E+04 8.819731 6.942487 -0.184965 1.929089 0.999353 28.708930 84.446850 0.599118 0.436890 -1.043412 -0.005567 -0.016358 -0.035286 0.039289 0.013804 -0.016686 0.000529 0.031095 -0.069507 -0.029104 -0.007319 0.036423 9.831772 7.330452 -2.179477 3.399224 9.327010 -3.392698 12.837854 0.000004 59 C 2.990401 0.441834 11.229202 -0.280740 36.326297 0.52208603E+03 0.12878928E+05 9.589766 7.675347 -0.153810 1.923413 0.997990 31.399549 93.170907 0.586791 0.423141 -1.057487 -0.007940 -0.016640 -0.019979 0.027186 0.033798 -0.014457 -0.002019 0.034952 -0.106510 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0.11859751E+05 9.505072 7.402892 0.182750 2.031164 0.999193 30.238322 88.062905 0.603081 0.419512 -1.062793 -0.003305 0.012829 -0.005562 0.014368 -0.018354 -0.025323 0.002616 0.035958 -0.124470 -0.048954 -0.003840 0.052795 10.700477 8.610167 3.032741 4.128330 10.052968 3.455846 13.438295 0.000006 66 C 0.912014 6.894112 9.881546 -0.043405 31.113895 0.40166016E+03 0.92865429E+04 8.704542 6.765599 0.151049 2.044241 0.999594 28.021012 80.694252 0.619906 0.427351 -1.054075 -0.011646 0.006914 -0.028633 0.031674 -0.021192 -0.012108 0.001518 0.010097 -0.027591 -0.021263 -0.008019 0.029282 9.745736 7.672503 2.786549 3.590273 9.094249 3.126487 12.470458 0.000004 67 C 0.572866 7.034197 8.473151 -0.016255 31.198399 0.41446951E+03 0.97033672E+04 8.829156 6.949775 -0.184427 1.928953 0.999379 28.733541 84.544137 0.598682 0.436999 -1.043330 0.005723 -0.017485 0.034901 0.039453 -0.015173 -0.016480 0.000171 0.031378 -0.063085 -0.027252 -0.009235 0.036487 9.842620 7.338830 2.181530 3.404139 9.335083 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1.459316 6.525748 3.106822 -0.611818 33.732573 0.57201002E+03 0.13931325E+05 8.202295 7.360888 0.544416 2.217644 0.997274 28.080403 73.700837 0.707993 0.355212 -1.144823 -0.050603 -0.051704 -0.025794 0.076807 -0.027925 -0.010270 -0.064574 0.073767 -0.042041 -0.092667 0.035271 0.057396 8.866735 7.794790 -1.529479 3.023397 6.979803 -1.079365 11.825613 -0.000003 99 O 0.738253 8.560516 2.910937 -0.689356 34.180593 0.54341024E+03 0.13075644E+05 8.177855 7.066152 0.581181 2.194084 0.999405 29.359831 76.776115 0.738757 0.344564 -1.152730 -0.080618 -0.030398 -0.016138 0.087657 0.023460 -0.065479 0.072371 -0.035287 -0.036005 -0.112850 0.025711 0.087139 8.831011 5.963805 0.095482 0.773404 11.449622 3.546573 9.079604 -0.000009 100 O 3.078003 9.946789 4.008802 -0.669142 25.166800 0.42735836E+03 0.96705308E+04 6.442746 6.004097 0.911679 2.364078 0.998253 26.974246 68.099746 0.855684 0.316326 -1.179247 0.083036 0.062449 0.140557 0.174789 -0.096236 -0.000302 0.073664 -0.178740 0.057283 -0.146603 -0.009336 0.155939 6.583561 5.101296 -0.178125 0.619450 7.920386 0.146786 6.729000 -0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000024 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= 14096 The rms potential error without charges in kcal/mol is= 1.92113 The rms potential error with partial charges in kcal/mol is= 0.69897 The RRMSE value at monopole order= 0.36383 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.70317 The RRMSE value at monopole order with cloud penetration is= 0.36602 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.24172 The RRMSE value at dipole order= 0.12582 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.24100 The RRMSE value at dipole order with cloud penetration= 0.12545 ****************************************************** 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.