96 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.725300 0.000000 0.000000 }, { -4.362730 12.013242 0.000000 }, { 0.000000 0.000000 19.474600 }] Nd -0.000041 6.200515 9.737300 2.056892 Nd 4.362611 5.812727 0.000000 2.056892 Nd 4.362611 5.812727 9.737300 2.056892 Nd -0.000041 6.200515 0.000000 2.056892 H -1.855071 10.850360 10.547443 0.116291 H 2.877551 8.000819 13.375155 0.143809 H 3.402824 6.491956 13.320626 0.134974 H 6.217641 1.162882 0.810143 0.116291 H 1.485019 4.012423 3.637855 0.143809 H 0.959746 5.521286 3.583326 0.134974 H 2.507643 1.162882 18.664457 0.114954 H -1.485073 4.012423 15.836745 0.143014 H -0.959820 5.521286 15.891274 0.135139 H 1.854927 10.850360 8.927157 0.114954 H -2.877657 8.000819 6.099445 0.143014 H 5.322390 6.491956 6.153974 0.135139 H 6.217641 1.162882 8.927157 0.116291 H 1.485019 4.012423 6.099445 0.143810 H 0.959746 5.521286 6.153974 0.134974 H -1.855071 10.850360 18.664457 0.116291 H 2.877551 8.000819 15.836745 0.143810 H 3.402824 6.491956 15.891274 0.134974 H 1.854927 10.850360 0.810143 0.114953 H -2.877657 8.000819 3.637855 0.143014 H 5.322390 6.491956 3.583326 0.135139 H 2.507643 1.162882 10.547443 0.114954 H -1.485073 4.012423 13.375155 0.143014 H -0.959820 5.521286 13.320626 0.135139 H 0.965842 7.258401 14.605950 0.104072 H 1.568770 5.778369 14.605950 0.096961 H 3.396728 4.754841 4.868650 0.104072 H 2.793800 6.234873 4.868650 0.096961 H 5.328509 4.754841 14.605950 0.106436 H 5.931417 6.234873 14.605950 0.097563 H -0.965939 7.258401 4.868650 0.106436 H -1.568847 5.778369 4.868650 0.097563 C -1.098591 11.321520 10.217544 -0.111957 C 1.813944 6.832652 12.069189 0.707676 C 2.587877 7.055617 13.341659 -0.336957 C 5.461161 0.691722 0.480244 -0.111957 C 2.548626 5.180590 2.331889 0.707676 C 1.774693 4.957625 3.604359 -0.336957 C 3.264130 0.691722 18.994356 -0.108939 C 6.176605 5.180590 17.142711 0.708143 C -1.774759 4.957625 15.870241 -0.335674 C 1.098440 11.321520 9.257056 -0.108939 C -1.814035 6.832652 7.405411 0.708143 C -2.587971 7.055617 6.132941 -0.335674 C 5.461161 0.691722 9.257056 -0.111944 C 2.548626 5.180590 7.405411 0.707676 C 1.774693 4.957625 6.132941 -0.336957 C -1.098591 11.321520 18.994356 -0.111944 C 1.813944 6.832652 17.142711 0.707676 C 2.587877 7.055617 15.870241 -0.336958 C 1.098440 11.321520 0.480244 -0.108926 C -1.814035 6.832652 2.331889 0.708143 C -2.587971 7.055617 3.604359 -0.335674 C 3.264130 0.691722 10.217544 -0.108926 C 6.176605 5.180590 12.069189 0.708143 C -1.774759 4.957625 13.341659 -0.335675 C -0.000061 9.119973 9.737300 0.581304 C -0.000071 10.613699 9.737300 -0.005466 C 4.362631 2.893269 0.000000 0.581304 C 4.362641 1.399543 0.000000 -0.005466 C 4.362631 2.893269 9.737300 0.581304 C 4.362641 1.399543 9.737300 -0.005469 C -0.000061 9.119973 0.000000 0.581304 C -0.000071 10.613699 0.000000 -0.005469 C 1.807837 6.737987 14.605950 -0.114485 C 2.554733 5.275255 4.868650 -0.114485 C 6.170497 5.275255 14.605950 -0.118459 C -1.807927 6.737987 4.868650 -0.118459 O -1.033132 8.493122 10.117834 -0.638655 O 0.562735 7.000356 12.052051 -0.607734 O 2.416865 6.476098 11.011523 -0.768053 O 5.395702 3.520120 0.380534 -0.638655 O 3.799835 5.012886 2.314751 -0.607734 O 1.945705 5.537144 1.274223 -0.768053 O 3.329551 3.520120 19.094066 -0.638758 O 4.925398 5.012886 17.159849 -0.606779 O -1.945779 5.537144 18.200377 -0.769280 O 1.033019 8.493122 9.356766 -0.638758 O -0.562828 7.000356 7.422549 -0.606779 O 6.308349 6.476098 8.463077 -0.769280 O 5.395702 3.520120 9.356766 -0.638655 O 3.799835 5.012886 7.422549 -0.607734 O 1.945705 5.537144 8.463077 -0.768053 O -1.033132 8.493122 19.094066 -0.638655 O 0.562735 7.000356 17.159849 -0.607734 O 2.416865 6.476098 18.200377 -0.768053 O 1.033019 8.493122 0.380534 -0.638758 O -0.562828 7.000356 2.314751 -0.606779 O 6.308349 6.476098 1.274223 -0.769280 O 3.329551 3.520120 10.117834 -0.638758 O 4.925398 5.012886 12.052051 -0.606779 O -1.945779 5.537144 11.011523 -0.769280 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 Nd -0.000041 6.200515 9.737300 2.056892 141.970669 0.35068430E+04 0.12409239E+06 17.822152 15.821984 2.693286 2.490530 0.999746 86.034097 209.756398 0.646607 0.267693 -1.330728 0.000802 0.012833 -0.000195 0.012860 -0.000645 0.011379 0.000228 -0.002264 -0.282714 -0.095156 0.046659 0.048497 20.388810 23.643767 -0.000196 0.413080 16.571049 0.000502 20.951614 0.000015 2 Nd 4.362611 5.812727 0.000000 2.056892 141.970705 0.35068441E+04 0.12409244E+06 17.822155 15.821987 2.693285 2.490530 0.999746 86.034103 209.756424 0.646607 0.267693 -1.330728 -0.000802 -0.012833 -0.000194 0.012860 -0.000645 -0.011379 -0.000228 -0.002264 -0.282713 -0.095156 0.046659 0.048497 20.388814 23.643772 -0.000196 -0.413081 16.571053 -0.000502 20.951618 0.000014 3 Nd 4.362611 5.812727 9.737300 2.056892 141.970632 0.35068420E+04 0.12409235E+06 17.822149 15.821982 2.693285 2.490530 0.999746 86.034092 209.756378 0.646607 0.267693 -1.330728 -0.000802 -0.012834 0.000194 0.012860 -0.000645 0.011379 0.000227 -0.002264 -0.282714 -0.095156 0.046659 0.048497 20.388806 23.643759 -0.000196 0.413082 16.571048 0.000502 20.951610 0.000014 4 Nd -0.000041 6.200515 0.000000 2.056892 141.970648 0.35068425E+04 0.12409237E+06 17.822150 15.821983 2.693285 2.490530 0.999746 86.034098 209.756395 0.646607 0.267693 -1.330728 0.000802 0.012834 0.000194 0.012860 -0.000645 -0.011379 -0.000228 -0.002264 -0.282714 -0.095156 0.046659 0.048497 20.388807 23.643761 -0.000196 -0.413082 16.571049 -0.000502 20.951611 0.000013 5 H -1.855071 10.850360 10.547443 0.116291 1.261729 0.93928224E+01 0.94188517E+02 1.800098 1.695008 -1.026975 2.386339 0.997747 3.366002 8.953169 0.532507 1.147040 -0.742507 -0.031786 -0.018407 0.015803 0.039986 -0.000761 -0.013059 -0.000578 0.012655 -0.033045 -0.016985 -0.000787 0.017772 1.835209 2.032510 0.389626 -0.262399 1.973277 -0.166821 1.499839 0.000000 6 H 2.877551 8.000819 13.375155 0.143809 1.078733 0.84570423E+01 0.82333969E+02 1.616961 1.603252 -0.627099 2.577112 0.999991 3.112517 8.069140 0.551987 1.139768 -0.746171 -0.000742 0.022800 0.008689 0.024411 0.000175 -0.002172 -0.000357 -0.013486 -0.002800 -0.007048 -0.000183 0.007231 1.612633 1.419805 0.172936 0.008934 1.924859 -0.014573 1.493236 0.000000 7 H 3.402824 6.491956 13.320626 0.134974 1.058715 0.79581546E+01 0.78278818E+02 1.728741 1.651429 -1.218953 2.293657 0.995402 3.677016 10.413960 0.484547 1.285105 -0.705886 0.013201 -0.023776 0.005677 0.027781 -0.003405 0.001526 -0.001541 -0.005765 -0.000339 -0.004542 -0.000754 0.005296 1.781650 2.180221 -0.473215 -0.052466 1.576623 0.043052 1.588106 -0.000000 8 H 6.217641 1.162882 0.810143 0.116291 1.261729 0.93928226E+01 0.94188525E+02 1.800099 1.695008 -1.026974 2.386339 0.997747 3.366002 8.953171 0.532507 1.147041 -0.742507 0.031786 0.018407 0.015803 0.039986 -0.000761 0.013059 0.000579 0.012655 -0.033045 -0.016985 -0.000787 0.017772 1.835209 2.032510 0.389626 0.262399 1.973277 0.166821 1.499840 0.000000 9 H 1.485019 4.012423 3.637855 0.143809 1.078733 0.84570410E+01 0.82333954E+02 1.616961 1.603252 -0.627099 2.577112 0.999991 3.112517 8.069140 0.551987 1.139768 -0.746171 0.000742 -0.022800 0.008689 0.024411 0.000175 0.002172 0.000357 -0.013486 -0.002800 -0.007048 -0.000183 0.007231 1.612633 1.419805 0.172936 -0.008934 1.924858 0.014573 1.493236 0.000000 10 H 0.959746 5.521286 3.583326 0.134974 1.058716 0.79581614E+01 0.78278893E+02 1.728741 1.651429 -1.218954 2.293657 0.995402 3.677017 10.413960 0.484547 1.285104 -0.705887 -0.013201 0.023776 0.005677 0.027781 -0.003405 -0.001526 0.001541 -0.005765 -0.000339 -0.004542 -0.000754 0.005296 1.781650 2.180221 -0.473215 0.052466 1.576623 -0.043052 1.588106 -0.000000 11 H 2.507643 1.162882 18.664457 0.114954 1.268188 0.94496820E+01 0.94898715E+02 1.805985 1.699891 -1.035333 2.382026 0.997679 3.374549 8.981588 0.531871 1.146717 -0.742584 -0.032447 0.018421 -0.015916 0.040564 0.000697 0.013258 -0.000691 0.012351 -0.033690 -0.017327 -0.000517 0.017844 1.841474 2.040156 -0.392369 0.264125 1.980220 -0.167980 1.504045 0.000000 12 H -1.485073 4.012423 15.836745 0.143014 1.078335 0.84509687E+01 0.82245643E+02 1.615152 1.601495 -0.624357 2.577610 0.999992 3.113214 8.064895 0.552998 1.138088 -0.746577 -0.000596 -0.022907 -0.008484 0.024435 -0.000008 0.002022 -0.000265 -0.014013 -0.002384 -0.007244 -0.000169 0.007413 1.610829 1.418382 -0.172625 -0.008907 1.922486 -0.014599 1.491619 0.000000 13 H -0.959820 5.521286 15.891274 0.135139 1.055921 0.79305057E+01 0.77927508E+02 1.724846 1.647918 -1.212137 2.296995 0.995466 3.669458 10.382260 0.485417 1.284107 -0.706128 0.012896 0.024080 -0.005542 0.027872 0.003468 -0.001407 -0.001369 -0.006060 0.000558 -0.004809 -0.000379 0.005187 1.777523 2.174650 0.471612 0.052259 1.573314 0.042879 1.584606 -0.000000 14 H 1.854927 10.850360 8.927157 0.114954 1.268188 0.94496820E+01 0.94898715E+02 1.805985 1.699891 -1.035333 2.382026 0.997679 3.374549 8.981588 0.531871 1.146717 -0.742584 0.032447 -0.018421 -0.015916 0.040564 0.000697 -0.013258 0.000691 0.012351 -0.033690 -0.017327 -0.000517 0.017844 1.841474 2.040156 -0.392369 -0.264125 1.980220 0.167980 1.504045 -0.000000 15 H -2.877657 8.000819 6.099445 0.143014 1.078335 0.84509752E+01 0.82245730E+02 1.615154 1.601496 -0.624358 2.577610 0.999992 3.113214 8.064899 0.552998 1.138089 -0.746577 0.000596 0.022907 -0.008484 0.024435 -0.000008 -0.002022 0.000265 -0.014013 -0.002384 -0.007243 -0.000169 0.007413 1.610831 1.418384 -0.172625 0.008907 1.922487 0.014599 1.491621 0.000000 16 H 5.322390 6.491956 6.153974 0.135139 1.055921 0.79305065E+01 0.77927515E+02 1.724846 1.647917 -1.212137 2.296995 0.995466 3.669458 10.382259 0.485417 1.284107 -0.706128 -0.012896 -0.024080 -0.005542 0.027872 0.003468 0.001407 0.001369 -0.006060 0.000558 -0.004809 -0.000379 0.005187 1.777523 2.174650 0.471612 -0.052259 1.573314 -0.042879 1.584606 -0.000000 17 H 6.217641 1.162882 8.927157 0.116291 1.261740 0.93929163E+01 0.94189685E+02 1.800108 1.695016 -1.026981 2.386335 0.997747 3.366014 8.953209 0.532507 1.147039 -0.742508 0.031786 0.018407 -0.015803 0.039986 -0.000761 -0.013059 -0.000578 0.012655 -0.033046 -0.016985 -0.000787 0.017772 1.835219 2.032522 0.389631 -0.262402 1.973288 -0.166823 1.499846 0.000000 18 H 1.485019 4.012423 6.099445 0.143810 1.078732 0.84570338E+01 0.82333867E+02 1.616960 1.603251 -0.627099 2.577112 0.999991 3.112516 8.069137 0.551988 1.139768 -0.746171 0.000742 -0.022800 -0.008689 0.024411 0.000175 -0.002172 -0.000357 -0.013486 -0.002800 -0.007048 -0.000183 0.007231 1.612632 1.419805 0.172935 0.008934 1.924857 -0.014573 1.493235 0.000000 19 H 0.959746 5.521286 6.153974 0.134974 1.058715 0.79581593E+01 0.78278871E+02 1.728741 1.651429 -1.218954 2.293657 0.995402 3.677017 10.413961 0.484547 1.285104 -0.705887 -0.013201 0.023776 -0.005677 0.027781 -0.003405 0.001526 -0.001541 -0.005765 -0.000339 -0.004542 -0.000754 0.005296 1.781650 2.180221 -0.473215 -0.052466 1.576623 0.043052 1.588106 -0.000000 20 H -1.855071 10.850360 18.664457 0.116291 1.261740 0.93929155E+01 0.94189673E+02 1.800107 1.695015 -1.026981 2.386335 0.997747 3.366014 8.953208 0.532507 1.147039 -0.742508 -0.031786 -0.018406 -0.015803 0.039986 -0.000761 0.013059 0.000578 0.012655 -0.033046 -0.016985 -0.000787 0.017772 1.835218 2.032522 0.389631 0.262402 1.973287 0.166823 1.499845 0.000000 21 H 2.877551 8.000819 15.836745 0.143810 1.078731 0.84570275E+01 0.82333788E+02 1.616959 1.603250 -0.627099 2.577112 0.999991 3.112515 8.069133 0.551988 1.139767 -0.746171 -0.000742 0.022800 -0.008689 0.024411 0.000176 0.002172 0.000357 -0.013486 -0.002800 -0.007048 -0.000183 0.007231 1.612632 1.419804 0.172935 -0.008934 1.924856 0.014573 1.493234 0.000000 22 H 3.402824 6.491956 15.891274 0.134974 1.058715 0.79581545E+01 0.78278817E+02 1.728741 1.651429 -1.218954 2.293657 0.995402 3.677016 10.413960 0.484547 1.285105 -0.705886 0.013201 -0.023776 -0.005677 0.027781 -0.003405 -0.001526 0.001541 -0.005765 -0.000339 -0.004542 -0.000754 0.005296 1.781650 2.180221 -0.473215 0.052466 1.576623 -0.043052 1.588106 -0.000000 23 H 1.854927 10.850360 0.810143 0.114953 1.268200 0.94497800E+01 0.94899938E+02 1.805995 1.699900 -1.035339 2.382022 0.997679 3.374561 8.981629 0.531870 1.146717 -0.742584 0.032447 -0.018421 0.015916 0.040564 0.000698 0.013258 -0.000691 0.012351 -0.033691 -0.017328 -0.000517 0.017845 1.841485 2.040170 -0.392375 0.264128 1.980232 -0.167982 1.504052 0.000000 24 H -2.877657 8.000819 3.637855 0.143014 1.078335 0.84509708E+01 0.82245681E+02 1.615153 1.601496 -0.624357 2.577610 0.999992 3.113213 8.064897 0.552997 1.138090 -0.746576 0.000596 0.022907 0.008484 0.024435 -0.000008 0.002022 -0.000265 -0.014013 -0.002384 -0.007243 -0.000169 0.007413 1.610831 1.418384 -0.172625 -0.008907 1.922487 -0.014599 1.491621 0.000000 25 H 5.322390 6.491956 3.583326 0.135139 1.055921 0.79305064E+01 0.77927514E+02 1.724846 1.647917 -1.212137 2.296995 0.995466 3.669458 10.382259 0.485417 1.284107 -0.706128 -0.012896 -0.024080 0.005542 0.027872 0.003468 -0.001407 -0.001369 -0.006060 0.000558 -0.004809 -0.000379 0.005187 1.777523 2.174649 0.471612 0.052259 1.573314 0.042879 1.584606 -0.000000 26 H 2.507643 1.162882 10.547443 0.114954 1.268199 0.94497725E+01 0.94899840E+02 1.805994 1.699898 -1.035339 2.382022 0.997679 3.374560 8.981624 0.531871 1.146716 -0.742584 -0.032447 0.018421 0.015916 0.040564 0.000698 -0.013258 0.000691 0.012351 -0.033691 -0.017328 -0.000517 0.017845 1.841483 2.040168 -0.392374 -0.264128 1.980230 0.167982 1.504051 -0.000000 27 H -1.485073 4.012423 13.375155 0.143014 1.078335 0.84509676E+01 0.82245637E+02 1.615153 1.601496 -0.624357 2.577610 0.999992 3.113213 8.064895 0.552998 1.138089 -0.746577 -0.000596 -0.022907 0.008484 0.024435 -0.000008 -0.002022 0.000265 -0.014013 -0.002384 -0.007243 -0.000169 0.007413 1.610830 1.418383 -0.172625 0.008907 1.922486 0.014599 1.491620 0.000000 28 H -0.959820 5.521286 13.320626 0.135139 1.055921 0.79305064E+01 0.77927514E+02 1.724846 1.647917 -1.212137 2.296995 0.995466 3.669458 10.382259 0.485417 1.284107 -0.706128 0.012896 0.024080 0.005542 0.027872 0.003468 0.001407 0.001369 -0.006060 0.000558 -0.004809 -0.000379 0.005187 1.777523 2.174649 0.471612 -0.052259 1.573314 -0.042879 1.584606 -0.000000 29 H 0.965842 7.258401 14.605950 0.104072 1.250101 0.10064967E+02 0.10267606E+03 1.791071 1.751795 -0.938944 2.418718 0.997670 3.483905 9.343207 0.525126 1.143367 -0.743187 -0.025929 0.026111 0.000000 0.036798 -0.008636 0.000000 0.000000 0.002914 -0.022255 -0.007418 -0.005049 0.012467 1.808290 2.129957 -0.291133 -0.000000 1.587891 -0.000000 1.707021 -0.000000 30 H 1.568770 5.778369 14.605950 0.096961 1.172178 0.95902943E+01 0.96666838E+02 1.727776 1.723245 -0.581559 2.580801 0.999895 3.356776 8.950698 0.523320 1.161164 -0.740265 0.001081 -0.031090 -0.000000 0.031108 0.000832 0.000000 0.000000 -0.017347 0.004136 -0.009402 0.001379 0.008024 1.717813 1.615602 0.212411 0.000000 1.960069 0.000000 1.577767 -0.000000 31 H 3.396728 4.754841 4.868650 0.104072 1.250101 0.10064967E+02 0.10267606E+03 1.791071 1.751795 -0.938944 2.418718 0.997670 3.483905 9.343207 0.525126 1.143367 -0.743187 0.025929 -0.026111 0.000000 0.036798 -0.008636 0.000000 -0.000000 0.002914 -0.022255 -0.007418 -0.005049 0.012467 1.808290 2.129957 -0.291133 -0.000000 1.587891 0.000000 1.707021 -0.000000 32 H 2.793800 6.234873 4.868650 0.096961 1.172178 0.95902930E+01 0.96666821E+02 1.727776 1.723245 -0.581559 2.580801 0.999895 3.356776 8.950698 0.523320 1.161164 -0.740265 -0.001081 0.031090 -0.000000 0.031108 0.000832 0.000000 -0.000000 -0.017347 0.004136 -0.009402 0.001379 0.008024 1.717812 1.615602 0.212411 -0.000000 1.960068 -0.000000 1.577767 -0.000000 33 H 5.328509 4.754841 14.605950 0.106436 1.238760 0.99497620E+01 0.10120705E+03 1.779845 1.741453 -0.896364 2.434897 0.997736 3.468450 9.287671 0.526824 1.142989 -0.743264 -0.024948 -0.025734 0.000000 0.035842 0.008654 -0.000000 0.000000 0.002749 -0.021226 -0.007075 -0.005225 0.012300 1.796765 2.114926 0.287368 -0.000000 1.578690 0.000000 1.696678 -0.000000 34 H 5.931417 6.234873 14.605950 0.097563 1.166066 0.95241275E+01 0.95814415E+02 1.719835 1.715677 -0.579255 2.581745 0.999880 3.349851 8.917679 0.525319 1.158983 -0.740764 0.000596 0.030983 0.000000 0.030988 -0.000649 -0.000000 0.000000 -0.017614 0.003987 -0.009495 0.001329 0.008166 1.709941 1.609285 -0.210731 -0.000000 1.949356 0.000000 1.571181 -0.000000 35 H -0.965939 7.258401 4.868650 0.106436 1.238759 0.99497582E+01 0.10120701E+03 1.779845 1.741453 -0.896364 2.434898 0.997736 3.468449 9.287669 0.526824 1.142990 -0.743263 0.024948 0.025734 -0.000000 0.035842 0.008654 -0.000000 -0.000000 0.002749 -0.021226 -0.007075 -0.005225 0.012300 1.796765 2.114926 0.287368 0.000000 1.578690 -0.000000 1.696678 -0.000000 36 H -1.568847 5.778369 4.868650 0.097563 1.166066 0.95241290E+01 0.95814429E+02 1.719835 1.715677 -0.579255 2.581744 0.999880 3.349852 8.917680 0.525320 1.158983 -0.740764 -0.000596 -0.030983 0.000000 0.030988 -0.000649 0.000000 -0.000000 -0.017614 0.003987 -0.009495 0.001329 0.008166 1.709941 1.609285 -0.210731 0.000000 1.949356 -0.000000 1.571181 -0.000000 37 C -1.098591 11.321520 10.217544 -0.111957 34.833462 0.42716687E+03 0.10011052E+05 9.296741 6.918640 0.003133 1.969690 0.999677 29.445467 84.862231 0.621940 0.420218 -1.060466 0.019297 0.012386 -0.004249 0.023320 0.013870 -0.014504 -0.007976 0.027135 -0.013737 -0.017600 -0.012028 0.029629 11.136518 8.810985 -0.784335 -1.653880 19.127501 0.346572 5.471069 -0.000002 38 C 1.813944 6.832652 12.069189 0.707676 21.484646 0.22747801E+03 0.46072677E+04 7.223302 5.413241 -0.038242 2.064255 0.999626 21.065266 58.617219 0.626031 0.483066 -1.012343 -0.005918 -0.000146 -0.035569 0.036058 -0.001420 -0.025175 -0.049360 -0.182798 -0.136268 -0.089189 -0.039116 0.128305 8.597484 9.377430 -0.838063 0.982861 4.283459 1.196548 12.131565 -0.000001 39 C 2.587877 7.055617 13.341659 -0.336957 31.701642 0.45790031E+03 0.10876040E+05 8.664519 7.001212 -0.019360 1.982139 0.997597 30.055531 86.078065 0.642391 0.401427 -1.076935 -0.061841 -0.023635 0.075312 0.100274 -0.019618 -0.017832 -0.003726 -0.049698 0.037497 -0.043723 0.017672 0.026052 10.294928 8.381062 -0.133226 0.418665 6.084678 0.103781 16.419044 0.000001 40 C 5.461161 0.691722 0.480244 -0.111957 34.833471 0.42716698E+03 0.10011055E+05 9.296744 6.918641 0.003133 1.969689 0.999677 29.445470 84.862251 0.621940 0.420219 -1.060466 -0.019297 -0.012386 -0.004249 0.023320 0.013870 0.014504 0.007976 0.027135 -0.013737 -0.017600 -0.012028 0.029629 11.136522 8.810987 -0.784336 1.653880 19.127508 -0.346572 5.471070 -0.000002 41 C 2.548626 5.180590 2.331889 0.707676 21.484646 0.22747801E+03 0.46072676E+04 7.223302 5.413240 -0.038242 2.064255 0.999626 21.065266 58.617218 0.626031 0.483066 -1.012343 0.005918 0.000146 -0.035568 0.036058 -0.001420 0.025175 0.049360 -0.182798 -0.136268 -0.089189 -0.039116 0.128305 8.597484 9.377429 -0.838063 -0.982861 4.283458 -1.196547 12.131564 -0.000001 42 C 1.774693 4.957625 3.604359 -0.336957 31.701643 0.45790032E+03 0.10876040E+05 8.664518 7.001212 -0.019360 1.982139 0.997597 30.055532 86.078066 0.642391 0.401427 -1.076935 0.061841 0.023635 0.075312 0.100274 -0.019618 0.017832 0.003726 -0.049698 0.037497 -0.043723 0.017671 0.026052 10.294928 8.381062 -0.133226 -0.418665 6.084677 -0.103781 16.419044 0.000001 43 C 3.264130 0.691722 18.994356 -0.108939 34.701038 0.42514875E+03 0.99513470E+04 9.270243 6.899423 0.008244 1.971917 0.999639 29.381888 84.609058 0.623231 0.419871 -1.060751 0.018486 -0.012523 0.003611 0.022619 -0.014655 0.014105 -0.008349 0.026273 -0.014719 -0.017790 -0.012003 0.029792 11.102796 8.791353 0.773165 1.651400 19.059950 0.341832 5.457086 -0.000002 44 C 6.176605 5.180590 17.142711 0.708143 21.517382 0.22783872E+03 0.46167328E+04 7.232727 5.418888 -0.035465 2.064652 0.999600 21.082759 58.693374 0.625424 0.483308 -1.012143 -0.004141 0.001045 0.037037 0.037282 0.002383 0.023956 -0.049895 -0.182019 -0.137935 -0.088194 -0.040186 0.128381 8.610475 9.389596 0.839432 -0.984207 4.288576 1.198545 12.153254 -0.000001 45 C -1.774759 4.957625 15.870241 -0.335674 31.674362 0.45728185E+03 0.10858099E+05 8.662808 6.998693 -0.023093 1.981567 0.997546 30.033615 86.013261 0.642177 0.401681 -1.076723 -0.062064 0.021439 -0.075401 0.099984 0.019016 0.016091 -0.003238 -0.049188 0.033092 -0.041638 0.015641 0.025998 10.294676 8.376531 0.133011 -0.420365 6.083365 0.103731 16.424132 0.000000 46 C 1.098440 11.321520 9.257056 -0.108939 34.701034 0.42514869E+03 0.99513452E+04 9.270243 6.899423 0.008244 1.971917 0.999639 29.381885 84.609049 0.623231 0.419871 -1.060751 -0.018486 0.012523 0.003611 0.022619 -0.014655 -0.014105 0.008349 0.026273 -0.014719 -0.017790 -0.012003 0.029792 11.102796 8.791352 0.773165 -1.651400 19.059950 -0.341832 5.457086 -0.000002 47 C -1.814035 6.832652 7.405411 0.708143 21.517382 0.22783872E+03 0.46167328E+04 7.232727 5.418888 -0.035465 2.064652 0.999600 21.082759 58.693375 0.625424 0.483308 -1.012143 0.004141 -0.001045 0.037037 0.037283 0.002383 -0.023956 0.049895 -0.182019 -0.137935 -0.088194 -0.040186 0.128381 8.610476 9.389596 0.839432 0.984207 4.288577 -1.198545 12.153254 -0.000001 48 C -2.587971 7.055617 6.132941 -0.335674 31.674359 0.45728180E+03 0.10858098E+05 8.662808 6.998692 -0.023093 1.981567 0.997546 30.033615 86.013262 0.642178 0.401681 -1.076723 0.062064 -0.021439 -0.075401 0.099984 0.019016 -0.016091 0.003238 -0.049188 0.033092 -0.041638 0.015641 0.025998 10.294675 8.376530 0.133011 0.420365 6.083365 -0.103731 16.424129 0.000000 49 C 5.461161 0.691722 9.257056 -0.111944 34.833103 0.42716147E+03 0.10010891E+05 9.296665 6.918584 0.003147 1.969696 0.999677 29.445300 84.861531 0.621945 0.420217 -1.060467 -0.019297 -0.012387 0.004249 0.023321 0.013870 -0.014504 -0.007976 0.027134 -0.013739 -0.017599 -0.012029 0.029628 11.136422 8.810922 -0.784312 -1.653869 19.127316 0.346562 5.471028 -0.000002 50 C 2.548626 5.180590 7.405411 0.707676 21.484647 0.22747801E+03 0.46072679E+04 7.223303 5.413241 -0.038243 2.064255 0.999626 21.065267 58.617225 0.626031 0.483066 -1.012342 0.005918 0.000146 0.035568 0.036058 -0.001420 -0.025175 -0.049360 -0.182798 -0.136268 -0.089189 -0.039116 0.128305 8.597485 9.377430 -0.838063 0.982861 4.283459 1.196547 12.131566 -0.000001 51 C 1.774693 4.957625 6.132941 -0.336957 31.701651 0.45790046E+03 0.10876044E+05 8.664521 7.001214 -0.019360 1.982139 0.997597 30.055536 86.078085 0.642391 0.401427 -1.076935 0.061841 0.023635 -0.075312 0.100274 -0.019618 -0.017832 -0.003726 -0.049698 0.037497 -0.043723 0.017672 0.026052 10.294931 8.381064 -0.133226 0.418666 6.084678 0.103781 16.419050 0.000000 52 C -1.098591 11.321520 18.994356 -0.111944 34.833106 0.42716151E+03 0.10010892E+05 9.296666 6.918585 0.003146 1.969696 0.999677 29.445301 84.861537 0.621945 0.420217 -1.060467 0.019297 0.012387 0.004249 0.023321 0.013870 0.014504 0.007975 0.027134 -0.013739 -0.017599 -0.012029 0.029628 11.136423 8.810923 -0.784312 1.653869 19.127319 -0.346562 5.471028 -0.000002 53 C 1.813944 6.832652 17.142711 0.707676 21.484645 0.22747799E+03 0.46072674E+04 7.223302 5.413241 -0.038243 2.064255 0.999626 21.065266 58.617222 0.626031 0.483066 -1.012342 -0.005918 -0.000146 0.035568 0.036058 -0.001420 0.025175 0.049360 -0.182798 -0.136268 -0.089189 -0.039116 0.128305 8.597484 9.377430 -0.838063 -0.982861 4.283459 -1.196547 12.131565 -0.000001 54 C 2.587877 7.055617 15.870241 -0.336958 31.701654 0.45790050E+03 0.10876045E+05 8.664521 7.001214 -0.019360 1.982139 0.997597 30.055536 86.078083 0.642391 0.401427 -1.076935 -0.061841 -0.023635 -0.075312 0.100274 -0.019618 0.017832 0.003726 -0.049698 0.037497 -0.043723 0.017671 0.026052 10.294931 8.381065 -0.133227 -0.418666 6.084678 -0.103781 16.419051 0.000001 55 C 1.098440 11.321520 0.480244 -0.108926 34.700662 0.42514313E+03 0.99511795E+04 9.270162 6.899365 0.008258 1.971924 0.999639 29.381713 84.608322 0.623236 0.419870 -1.060753 -0.018486 0.012524 -0.003611 0.022619 -0.014655 0.014105 -0.008349 0.026272 -0.014721 -0.017789 -0.012003 0.029792 11.102694 8.791286 0.773140 1.651390 19.059754 0.341821 5.457043 -0.000002 56 C -1.814035 6.832652 2.331889 0.708143 21.517382 0.22783871E+03 0.46167328E+04 7.232728 5.418889 -0.035465 2.064652 0.999600 21.082759 58.693378 0.625424 0.483308 -1.012143 0.004141 -0.001045 -0.037037 0.037282 0.002383 0.023956 -0.049895 -0.182019 -0.137935 -0.088194 -0.040186 0.128381 8.610476 9.389597 0.839432 -0.984208 4.288577 1.198545 12.153255 -0.000001 57 C -2.587971 7.055617 3.604359 -0.335674 31.674367 0.45728194E+03 0.10858102E+05 8.662809 6.998694 -0.023093 1.981567 0.997546 30.033620 86.013284 0.642177 0.401681 -1.076723 0.062064 -0.021439 0.075401 0.099984 0.019016 0.016091 -0.003238 -0.049188 0.033092 -0.041638 0.015641 0.025998 10.294677 8.376532 0.133011 -0.420365 6.083366 0.103731 16.424134 0.000000 58 C 3.264130 0.691722 10.217544 -0.108926 34.700664 0.42514318E+03 0.99511809E+04 9.270162 6.899366 0.008258 1.971924 0.999639 29.381714 84.608321 0.623236 0.419870 -1.060753 0.018486 -0.012524 -0.003611 0.022619 -0.014655 -0.014105 0.008349 0.026272 -0.014721 -0.017789 -0.012003 0.029792 11.102694 8.791286 0.773141 -1.651389 19.059754 -0.341822 5.457043 -0.000002 59 C 6.176605 5.180590 12.069189 0.708143 21.517381 0.22783870E+03 0.46167325E+04 7.232728 5.418889 -0.035465 2.064652 0.999600 21.082759 58.693380 0.625424 0.483308 -1.012143 -0.004141 0.001045 -0.037037 0.037282 0.002383 -0.023956 0.049895 -0.182019 -0.137935 -0.088194 -0.040186 0.128381 8.610476 9.389597 0.839432 0.984208 4.288577 -1.198545 12.153255 -0.000001 60 C -1.774759 4.957625 13.341659 -0.335675 31.674370 0.45728199E+03 0.10858104E+05 8.662810 6.998694 -0.023093 1.981567 0.997546 30.033621 86.013287 0.642177 0.401681 -1.076723 -0.062064 0.021439 0.075401 0.099984 0.019016 -0.016091 0.003238 -0.049188 0.033092 -0.041638 0.015641 0.025998 10.294678 8.376532 0.133011 0.420365 6.083366 -0.103731 16.424136 0.000000 61 C -0.000061 9.119973 9.737300 0.581304 24.663474 0.26404562E+03 0.55465989E+04 7.876803 5.766990 -0.090575 2.017993 0.999621 22.902901 64.737572 0.617316 0.472336 -1.018844 -0.000136 -0.044002 -0.000215 0.044003 -0.000171 0.038146 0.000177 0.100141 0.331255 -0.105280 -0.016594 0.121874 9.841085 7.563543 -0.000756 -0.877145 17.175681 0.000217 4.784032 -0.000001 62 C -0.000071 10.613699 9.737300 -0.005466 38.292628 0.42844105E+03 0.99593780E+04 9.886805 6.874509 -0.012036 2.007674 0.999242 26.880897 74.945642 0.637003 0.413641 -1.074172 -0.000235 0.038142 0.000181 0.038143 -0.000095 -0.001204 0.000148 0.004502 0.009669 -0.003867 0.000166 0.003701 12.873815 9.063270 -0.000137 -1.667763 23.876018 -0.000030 5.682157 -0.000001 63 C 4.362631 2.893269 0.000000 0.581304 24.663476 0.26404564E+03 0.55465994E+04 7.876804 5.766990 -0.090576 2.017993 0.999621 22.902902 64.737577 0.617316 0.472336 -1.018844 0.000136 0.044002 -0.000215 0.044003 -0.000171 -0.038146 -0.000177 0.100141 0.331255 -0.105280 -0.016594 0.121874 9.841086 7.563544 -0.000756 0.877145 17.175683 -0.000217 4.784032 -0.000001 64 C 4.362641 1.399543 0.000000 -0.005466 38.292631 0.42844107E+03 0.99593788E+04 9.886805 6.874509 -0.012036 2.007674 0.999242 26.880898 74.945648 0.637003 0.413641 -1.074172 0.000235 -0.038142 0.000181 0.038143 -0.000095 0.001204 -0.000148 0.004502 0.009669 -0.003867 0.000166 0.003701 12.873816 9.063271 -0.000138 1.667763 23.876021 0.000030 5.682157 -0.000001 65 C 4.362631 2.893269 9.737300 0.581304 24.663487 0.26404582E+03 0.55466050E+04 7.876807 5.766994 -0.090579 2.017992 0.999621 22.902920 64.737662 0.617316 0.472336 -1.018843 0.000136 0.044002 0.000215 0.044003 -0.000171 0.038146 0.000177 0.100141 0.331255 -0.105280 -0.016595 0.121875 9.841090 7.563547 -0.000756 -0.877145 17.175687 0.000217 4.784034 -0.000001 66 C 4.362641 1.399543 9.737300 -0.005469 38.292808 0.42844330E+03 0.99594436E+04 9.886838 6.874529 -0.012040 2.007672 0.999242 26.880960 74.945875 0.637002 0.413641 -1.074172 0.000235 -0.038142 -0.000181 0.038143 -0.000095 -0.001204 0.000148 0.004501 0.009667 -0.003866 0.000166 0.003700 12.873864 9.063297 -0.000138 -1.667768 23.876123 -0.000030 5.682173 -0.000001 67 C -0.000061 9.119973 0.000000 0.581304 24.663487 0.26404582E+03 0.55466050E+04 7.876807 5.766994 -0.090579 2.017992 0.999621 22.902920 64.737662 0.617316 0.472336 -1.018843 -0.000136 -0.044002 0.000215 0.044003 -0.000171 -0.038146 -0.000177 0.100141 0.331255 -0.105280 -0.016595 0.121875 9.841090 7.563547 -0.000756 0.877145 17.175688 -0.000217 4.784034 -0.000001 68 C -0.000071 10.613699 0.000000 -0.005469 38.292808 0.42844330E+03 0.99594437E+04 9.886839 6.874529 -0.012040 2.007672 0.999242 26.880960 74.945876 0.637002 0.413641 -1.074172 -0.000235 0.038142 -0.000181 0.038143 -0.000095 0.001204 -0.000148 0.004501 0.009667 -0.003866 0.000165 0.003700 12.873865 9.063297 -0.000137 1.667768 23.876123 0.000030 5.682173 -0.000001 69 C 1.807837 6.737987 14.605950 -0.114485 26.972545 0.39059137E+03 0.89370506E+04 7.828847 6.493964 0.023223 2.002401 0.999480 28.034963 79.420174 0.661159 0.404882 -1.072075 0.108836 0.040617 0.000000 0.116168 -0.009829 0.000000 0.000000 -0.021787 0.135441 -0.037246 -0.007901 0.045147 9.204521 7.294043 0.258654 -0.000000 5.411925 -0.000000 14.907594 -0.000001 70 C 2.554733 5.275255 4.868650 -0.114485 26.972543 0.39059135E+03 0.89370500E+04 7.828846 6.493964 0.023223 2.002401 0.999480 28.034962 79.420171 0.661159 0.404882 -1.072075 -0.108836 -0.040617 0.000000 0.116168 -0.009829 0.000000 -0.000000 -0.021787 0.135441 -0.037246 -0.007901 0.045147 9.204521 7.294043 0.258654 0.000000 5.411925 0.000000 14.907594 -0.000001 71 C 6.170497 5.275255 14.605950 -0.118459 27.131846 0.39328749E+03 0.90147590E+04 7.865367 6.520949 0.029290 2.003167 0.999458 28.123236 79.756446 0.659052 0.405455 -1.071633 0.111176 -0.038681 -0.000000 0.117713 0.010087 -0.000000 0.000000 -0.022701 0.136362 -0.037912 -0.007542 0.045454 9.253940 7.319995 -0.262255 -0.000000 5.427659 0.000000 15.014165 -0.000001 72 C -1.807927 6.737987 4.868650 -0.118459 27.131848 0.39328753E+03 0.90147601E+04 7.865367 6.520949 0.029290 2.003167 0.999458 28.123237 79.756448 0.659052 0.405455 -1.071633 -0.111176 0.038681 -0.000000 0.117713 0.010087 -0.000000 -0.000000 -0.022701 0.136362 -0.037912 -0.007542 0.045454 9.253940 7.319996 -0.262255 0.000000 5.427659 -0.000000 15.014165 -0.000001 73 O -1.033132 8.493122 10.117834 -0.638655 35.640308 0.58454785E+03 0.14367099E+05 8.609789 7.496903 0.322136 2.118424 0.997518 29.388030 78.427062 0.691166 0.360558 -1.136346 0.005819 0.061632 0.010316 0.062759 0.066518 0.016328 -0.023035 0.036792 0.184390 -0.104543 0.038252 0.066292 9.584335 9.740786 3.583463 -0.797927 12.664895 -0.986104 6.347323 -0.000001 74 O 0.562735 7.000356 12.052051 -0.607734 32.634724 0.50939204E+03 0.12045695E+05 8.005265 6.910045 0.592216 2.237395 0.997364 27.650194 71.390438 0.736861 0.351513 -1.148409 0.000906 0.059728 0.046212 0.075524 -0.007510 -0.003040 -0.040826 0.019204 -0.264464 -0.100671 0.043119 0.057552 8.864429 13.205476 -0.724920 1.247047 5.396537 -0.550322 7.991273 -0.000000 75 O 2.416865 6.476098 11.011523 -0.768053 52.250771 0.76876414E+03 0.20223336E+05 11.125562 8.624575 0.064332 2.010103 0.998245 31.750062 87.505556 0.641701 0.362839 -1.135164 -0.030710 0.013618 0.057893 0.066934 -0.010038 -0.039249 -0.011550 -0.167605 0.049633 -0.105722 0.027965 0.077757 13.394049 13.471785 -3.387515 -4.906258 8.245784 3.700100 18.464576 0.000000 76 O 5.395702 3.520120 0.380534 -0.638655 35.640307 0.58454782E+03 0.14367098E+05 8.609788 7.496903 0.322137 2.118424 0.997518 29.388030 78.427060 0.691166 0.360558 -1.136346 -0.005819 -0.061632 0.010316 0.062759 0.066518 -0.016328 0.023035 0.036793 0.184390 -0.104543 0.038252 0.066292 9.584334 9.740785 3.583463 0.797926 12.664895 0.986104 6.347323 -0.000001 77 O 3.799835 5.012886 2.314751 -0.607734 32.634728 0.50939213E+03 0.12045697E+05 8.005265 6.910046 0.592216 2.237395 0.997364 27.650196 71.390445 0.736861 0.351513 -1.148409 -0.000906 -0.059728 0.046212 0.075524 -0.007510 0.003040 0.040826 0.019204 -0.264464 -0.100671 0.043119 0.057552 8.864430 13.205477 -0.724920 -1.247048 5.396538 0.550322 7.991274 -0.000000 78 O 1.945705 5.537144 1.274223 -0.768053 52.250769 0.76876411E+03 0.20223335E+05 11.125561 8.624575 0.064332 2.010103 0.998245 31.750062 87.505554 0.641701 0.362839 -1.135164 0.030710 -0.013618 0.057893 0.066934 -0.010038 0.039249 0.011550 -0.167605 0.049633 -0.105722 0.027965 0.077757 13.394048 13.471785 -3.387515 4.906258 8.245784 -3.700099 18.464575 0.000000 79 O 3.329551 3.520120 19.094066 -0.638758 35.642266 0.58460069E+03 0.14368711E+05 8.609949 7.497154 0.321781 2.118268 0.997631 29.389888 78.432683 0.691167 0.360549 -1.136353 0.005801 -0.061822 -0.010057 0.062903 -0.066409 -0.015926 -0.023296 0.037540 0.185675 -0.104725 0.038003 0.066722 9.584405 9.741154 -3.584036 0.798168 12.664814 -0.986128 6.347246 -0.000001 80 O 4.925398 5.012886 17.159849 -0.606779 32.585438 0.50838297E+03 0.12015668E+05 7.996924 6.902723 0.595555 2.238698 0.997303 27.628043 71.310951 0.737340 0.351464 -1.148468 0.001669 -0.059026 -0.046711 0.075291 0.007931 0.002650 -0.040145 0.020389 -0.263643 -0.100087 0.042003 0.058084 8.855246 13.192006 0.723762 -1.245695 5.391851 -0.549916 7.981880 -0.000000 81 O -1.945779 5.537144 18.200377 -0.769280 52.225542 0.76826521E+03 0.20206058E+05 11.119832 8.619680 0.066621 2.010837 0.998134 31.747865 87.478153 0.642145 0.362662 -1.135351 -0.029255 -0.013655 -0.056036 0.064671 0.009650 0.037808 -0.012128 -0.168489 0.048430 -0.105107 0.026542 0.078565 13.387991 13.463811 3.385323 4.904708 8.241922 3.698433 18.458240 0.000000 82 O 1.033019 8.493122 9.356766 -0.638758 35.642266 0.58460069E+03 0.14368711E+05 8.609949 7.497154 0.321781 2.118268 0.997631 29.389888 78.432683 0.691167 0.360549 -1.136353 -0.005801 0.061822 -0.010057 0.062903 -0.066409 0.015926 0.023296 0.037540 0.185675 -0.104725 0.038003 0.066722 9.584404 9.741154 -3.584035 -0.798168 12.664813 0.986128 6.347246 -0.000001 83 O -0.562828 7.000356 7.422549 -0.606779 32.585439 0.50838300E+03 0.12015669E+05 7.996924 6.902723 0.595554 2.238697 0.997303 27.628045 71.310955 0.737340 0.351464 -1.148468 -0.001669 0.059026 -0.046711 0.075291 0.007931 -0.002650 0.040145 0.020389 -0.263643 -0.100088 0.042003 0.058084 8.855246 13.192006 0.723762 1.245695 5.391851 0.549916 7.981880 -0.000000 84 O 6.308349 6.476098 8.463077 -0.769280 52.225546 0.76826529E+03 0.20206060E+05 11.119833 8.619681 0.066621 2.010837 0.998134 31.747866 87.478158 0.642145 0.362662 -1.135351 0.029255 0.013655 -0.056036 0.064671 0.009650 -0.037808 0.012128 -0.168489 0.048430 -0.105107 0.026542 0.078565 13.387992 13.463812 3.385324 -4.904709 8.241922 -3.698434 18.458242 0.000000 85 O 5.395702 3.520120 9.356766 -0.638655 35.640348 0.58454872E+03 0.14367126E+05 8.609796 7.496910 0.322134 2.118423 0.997518 29.388044 78.427128 0.691165 0.360558 -1.136346 -0.005819 -0.061632 -0.010316 0.062759 0.066518 0.016328 -0.023035 0.036793 0.184390 -0.104544 0.038252 0.066292 9.584343 9.740795 3.583467 -0.797927 12.664906 -0.986105 6.347328 -0.000001 86 O 3.799835 5.012886 7.422549 -0.607734 32.634726 0.50939210E+03 0.12045696E+05 8.005265 6.910046 0.592216 2.237395 0.997364 27.650194 71.390440 0.736861 0.351513 -1.148408 -0.000906 -0.059728 -0.046212 0.075524 -0.007510 -0.003040 -0.040826 0.019204 -0.264464 -0.100671 0.043119 0.057552 8.864429 13.205477 -0.724920 1.247048 5.396537 -0.550322 7.991274 -0.000000 87 O 1.945705 5.537144 8.463077 -0.768053 52.250775 0.76876422E+03 0.20223339E+05 11.125563 8.624576 0.064331 2.010103 0.998245 31.750062 87.505560 0.641701 0.362839 -1.135164 0.030710 -0.013618 -0.057893 0.066934 -0.010038 -0.039249 -0.011550 -0.167605 0.049633 -0.105722 0.027965 0.077757 13.394050 13.471787 -3.387515 -4.906258 8.245785 3.700099 18.464578 0.000000 88 O -1.033132 8.493122 19.094066 -0.638655 35.640352 0.58454879E+03 0.14367129E+05 8.609797 7.496910 0.322134 2.118423 0.997518 29.388045 78.427133 0.691165 0.360558 -1.136346 0.005819 0.061632 -0.010316 0.062759 0.066518 -0.016328 0.023035 0.036793 0.184390 -0.104544 0.038252 0.066292 9.584344 9.740796 3.583467 0.797927 12.664908 0.986105 6.347329 -0.000001 89 O 0.562735 7.000356 17.159849 -0.607734 32.634729 0.50939215E+03 0.12045698E+05 8.005266 6.910046 0.592216 2.237395 0.997364 27.650195 71.390444 0.736861 0.351513 -1.148408 0.000906 0.059728 -0.046212 0.075524 -0.007510 0.003040 0.040826 0.019204 -0.264464 -0.100671 0.043119 0.057552 8.864430 13.205477 -0.724920 -1.247048 5.396538 0.550322 7.991275 -0.000000 90 O 2.416865 6.476098 18.200377 -0.768053 52.250774 0.76876419E+03 0.20223338E+05 11.125562 8.624576 0.064331 2.010103 0.998245 31.750062 87.505558 0.641701 0.362839 -1.135164 -0.030710 0.013618 -0.057893 0.066934 -0.010038 0.039249 0.011550 -0.167605 0.049634 -0.105722 0.027965 0.077757 13.394050 13.471787 -3.387515 4.906258 8.245785 -3.700099 18.464578 0.000000 91 O 1.033019 8.493122 0.380534 -0.638758 35.642306 0.58460155E+03 0.14368739E+05 8.609957 7.497160 0.321779 2.118267 0.997631 29.389902 78.432749 0.691166 0.360550 -1.136353 -0.005801 0.061822 0.010057 0.062903 -0.066409 -0.015926 -0.023296 0.037540 0.185675 -0.104726 0.038003 0.066722 9.584413 9.741163 -3.584040 0.798169 12.664825 -0.986129 6.347251 -0.000001 92 O -0.562828 7.000356 2.314751 -0.606779 32.585434 0.50838290E+03 0.12015666E+05 7.996923 6.902723 0.595555 2.238698 0.997303 27.628041 71.310944 0.737340 0.351464 -1.148468 -0.001669 0.059026 0.046711 0.075291 0.007931 0.002650 -0.040145 0.020389 -0.263643 -0.100088 0.042003 0.058084 8.855245 13.192005 0.723762 -1.245695 5.391850 -0.549916 7.981879 -0.000000 93 O 6.308349 6.476098 1.274223 -0.769280 52.225544 0.76826526E+03 0.20206059E+05 11.119832 8.619681 0.066621 2.010837 0.998134 31.747865 87.478154 0.642145 0.362662 -1.135351 0.029255 0.013655 0.056036 0.064671 0.009650 0.037808 -0.012128 -0.168489 0.048430 -0.105107 0.026542 0.078565 13.387991 13.463811 3.385323 4.904708 8.241922 3.698433 18.458241 0.000000 94 O 3.329551 3.520120 10.117834 -0.638758 35.642313 0.58460169E+03 0.14368743E+05 8.609958 7.497162 0.321779 2.118267 0.997631 29.389904 78.432759 0.691166 0.360550 -1.136353 0.005801 -0.061822 0.010057 0.062903 -0.066409 0.015926 0.023296 0.037540 0.185675 -0.104726 0.038003 0.066722 9.584415 9.741165 -3.584040 -0.798169 12.664827 0.986129 6.347252 -0.000001 95 O 4.925398 5.012886 12.052051 -0.606779 32.585442 0.50838306E+03 0.12015671E+05 7.996925 6.902724 0.595555 2.238698 0.997303 27.628044 71.310956 0.737340 0.351464 -1.148468 0.001669 -0.059026 0.046711 0.075291 0.007931 -0.002650 0.040145 0.020389 -0.263643 -0.100088 0.042003 0.058084 8.855247 13.192007 0.723762 1.245695 5.391851 0.549916 7.981881 -0.000000 96 O -1.945779 5.537144 11.011523 -0.769280 52.225551 0.76826538E+03 0.20206063E+05 11.119834 8.619682 0.066621 2.010837 0.998134 31.747867 87.478163 0.642145 0.362662 -1.135351 -0.029255 -0.013655 0.056036 0.064671 0.009650 -0.037808 0.012128 -0.168489 0.048430 -0.105107 0.026542 0.078565 13.387993 13.463813 3.385324 -4.904709 8.241922 -3.698434 18.458243 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000008 The total net atomic charge of the unit cell is -0.000003 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= 140458 The rms potential error without charges in kcal/mol is= 5.38971 The rms potential error with partial charges in kcal/mol is= 1.33883 The RRMSE value at monopole order= 0.24840 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.34443 The RRMSE value at monopole order with cloud penetration is= 0.24944 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.32951 The RRMSE value at dipole order= 0.06114 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.31189 The RRMSE value at dipole order with cloud penetration= 0.05787 ****************************************************** 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.