308 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 19.468700 0.000000 0.000000 }, { 0.000000 19.468700 0.000000 }, { 0.000000 0.000000 26.374600 }] Gd 10.827323 10.827323 7.974624 1.884618 Gd 18.375727 18.375727 7.974624 1.884612 Gd 18.375727 10.827323 21.161924 1.884632 Gd 10.827323 18.375727 21.161924 1.884633 Gd 8.641377 1.092973 5.212676 1.884635 Gd 1.092973 8.641377 5.212676 1.884634 Gd 1.092973 1.092973 18.399976 1.884618 Gd 8.641377 8.641377 18.399976 1.884612 Cd 9.099670 9.099670 5.162300 1.068475 Cd 0.634680 0.634680 5.162300 1.068475 Cd 0.634680 9.099670 18.349600 1.068477 Cd 9.099670 0.634680 18.349600 1.068477 Cd 10.369030 18.834020 8.025000 1.068477 Cd 18.834020 10.369030 8.025000 1.068477 Cd 18.834020 18.834020 21.212300 1.068475 Cd 10.369030 10.369030 21.212300 1.068475 Cd 4.867175 14.601525 0.000000 1.048526 Cd 14.601525 4.867175 13.187300 1.048522 Cd 14.601525 4.867175 0.000000 1.048526 Cd 4.867175 14.601525 13.187300 1.048524 H 7.945176 16.914407 3.576396 0.108046 H 7.980220 12.956420 3.062091 0.132016 H 9.964081 14.566481 6.110995 0.111809 H 1.789174 12.288643 3.576396 0.108046 H 1.754130 16.246630 3.062091 0.132016 H 19.238969 14.636569 6.110995 0.111809 H 12.288643 7.945176 16.763696 0.108046 H 16.246630 7.980220 16.249391 0.132013 H 14.636569 9.964081 19.298295 0.111809 H 16.914407 1.789174 16.763696 0.108046 H 12.956420 1.754130 16.249391 0.132013 H 14.566481 19.238969 19.298295 0.111809 H 11.523524 7.180057 9.610904 0.108046 H 11.488480 3.222070 10.125209 0.132013 H 9.504619 4.832131 7.076305 0.111809 H 17.679526 2.554293 9.610904 0.108046 H 17.714570 6.512280 10.125209 0.132013 H 0.229731 4.902219 7.076305 0.111809 H 7.180057 17.679526 22.798204 0.108046 H 3.222070 17.714570 23.312509 0.132016 H 4.832131 0.229731 20.263605 0.111809 H 2.554293 11.523524 22.798204 0.108046 H 6.512280 11.488480 23.312509 0.132016 H 4.902219 9.504619 20.263605 0.111808 H 11.523524 2.554293 22.798204 0.108046 H 11.488480 6.512280 23.312509 0.132017 H 9.504619 4.902219 20.263605 0.111808 H 17.679526 7.180057 22.798204 0.108046 H 17.714570 3.222070 23.312509 0.132017 H 0.229731 4.832131 20.263605 0.111808 H 7.180057 11.523524 9.610904 0.108046 H 3.222070 11.488480 10.125209 0.132013 H 4.832131 9.504619 7.076305 0.111809 H 2.554293 17.679526 9.610904 0.108046 H 6.512280 17.714570 10.125209 0.132013 H 4.902219 0.229731 7.076305 0.111809 H 7.945176 12.288643 16.763696 0.108046 H 7.980220 16.246630 16.249391 0.132013 H 9.964081 14.636569 19.298295 0.111809 H 1.789174 16.914407 16.763696 0.108046 H 1.754130 12.956420 16.249391 0.132013 H 19.238969 14.566481 19.298295 0.111809 H 12.288643 1.789174 3.576396 0.108046 H 16.246630 1.754130 3.062091 0.132017 H 14.636569 19.238969 6.110995 0.111808 H 16.914407 7.945176 3.576396 0.108046 H 12.956420 7.980220 3.062091 0.132017 H 14.566481 9.964081 6.110995 0.111808 C 9.411170 12.173778 5.119310 0.681862 C 8.208004 16.065571 3.850692 -0.117601 C 8.237207 13.709859 3.544746 -0.096877 C 7.803055 14.951962 3.135940 0.019063 C 9.401435 17.138297 5.778675 0.664265 C 6.849089 15.096030 1.996557 0.554076 C 9.004274 15.917609 4.974250 -0.035119 C 9.037371 13.559950 4.639292 -0.037137 C 9.422851 14.665772 5.361956 -0.126009 C 0.323180 17.029272 5.119310 0.681862 C 1.526346 13.137479 3.850692 -0.117601 C 1.497143 15.493191 3.544746 -0.096877 C 1.931295 14.251088 3.135940 0.019063 C 0.332915 12.064753 5.778675 0.664265 C 2.885261 14.107020 1.996557 0.554077 C 0.730076 13.285441 4.974250 -0.035119 C 0.696979 15.643100 4.639292 -0.037137 C 0.311499 14.537278 5.361956 -0.126009 C 17.029272 9.411170 18.306610 0.681863 C 13.137479 8.208004 17.037992 -0.117599 C 15.493191 8.237207 16.732046 -0.096877 C 14.251088 7.803055 16.323240 0.019062 C 12.064753 9.401435 18.965975 0.664263 C 14.107020 6.849089 15.183857 0.554076 C 13.285441 9.004274 18.161550 -0.035119 C 15.643100 9.037371 17.826592 -0.037138 C 14.537278 9.422851 18.549256 -0.126008 C 12.173778 0.323180 18.306610 0.681863 C 16.065571 1.526346 17.037992 -0.117599 C 13.709859 1.497143 16.732046 -0.096877 C 14.951962 1.931295 16.323240 0.019062 C 17.138297 0.332915 18.965975 0.664263 C 15.096030 2.885261 15.183857 0.554077 C 15.917609 0.730076 18.161550 -0.035119 C 13.559950 0.696979 17.826592 -0.037138 C 14.665772 0.311499 18.549256 -0.126008 C 10.057530 2.439428 8.067990 0.681863 C 11.260696 6.331221 9.336608 -0.117599 C 11.231493 3.975509 9.642554 -0.096877 C 11.665645 5.217612 10.051360 0.019062 C 10.067265 7.403947 7.408625 0.664263 C 12.619611 5.361680 11.190743 0.554076 C 10.464426 6.183259 8.213050 -0.035119 C 10.431329 3.825600 8.548008 -0.037138 C 10.045849 4.931422 7.825344 -0.126008 C 19.145520 7.294922 8.067990 0.681863 C 17.942354 3.403129 9.336608 -0.117599 C 17.971557 5.758841 9.642554 -0.096877 C 17.537405 4.516738 10.051360 0.019062 C 19.135785 2.330403 7.408625 0.664263 C 16.583439 4.372670 11.190743 0.554076 C 18.738624 3.551091 8.213050 -0.035119 C 18.771721 5.908750 8.548008 -0.037138 C 19.157201 4.802928 7.825344 -0.126008 C 2.439428 19.145520 21.255290 0.681862 C 6.331221 17.942354 22.523908 -0.117601 C 3.975509 17.971557 22.829854 -0.096877 C 5.217612 17.537405 23.238660 0.019063 C 7.403947 19.135785 20.595925 0.664265 C 5.361680 16.583439 24.378043 0.554077 C 6.183259 18.738624 21.400350 -0.035119 C 3.825600 18.771721 21.735308 -0.037137 C 4.931422 19.157201 21.012644 -0.126009 C 7.294922 10.057530 21.255290 0.681862 C 3.403129 11.260696 22.523908 -0.117601 C 5.758841 11.231493 22.829854 -0.096877 C 4.516738 11.665645 23.238660 0.019063 C 2.330403 10.067265 20.595925 0.664265 C 4.372670 12.619611 24.378043 0.554077 C 3.551091 10.464426 21.400350 -0.035119 C 5.908750 10.431329 21.735308 -0.037137 C 4.802928 10.045849 21.012644 -0.126009 C 10.057530 7.294922 21.255290 0.681862 C 11.260696 3.403129 22.523908 -0.117601 C 11.231493 5.758841 22.829854 -0.096877 C 11.665645 4.516738 23.238660 0.019062 C 10.067265 2.330403 20.595925 0.664265 C 12.619611 4.372670 24.378043 0.554077 C 10.464426 3.551091 21.400350 -0.035119 C 10.431329 5.908750 21.735308 -0.037136 C 10.045849 4.802928 21.012644 -0.126008 C 19.145520 2.439428 21.255290 0.681862 C 17.942354 6.331221 22.523908 -0.117601 C 17.971557 3.975509 22.829854 -0.096877 C 17.537405 5.217612 23.238660 0.019062 C 19.135785 7.403947 20.595925 0.664265 C 16.583439 5.361680 24.378043 0.554077 C 18.738624 6.183259 21.400350 -0.035119 C 18.771721 3.825600 21.735308 -0.037136 C 19.157201 4.931422 21.012644 -0.126008 C 2.439428 10.057530 8.067990 0.681863 C 6.331221 11.260696 9.336608 -0.117600 C 3.975509 11.231493 9.642554 -0.096878 C 5.217612 11.665645 10.051360 0.019062 C 7.403947 10.067265 7.408625 0.664263 C 5.361680 12.619611 11.190743 0.554077 C 6.183259 10.464426 8.213050 -0.035119 C 3.825600 10.431329 8.548008 -0.037138 C 4.931422 10.045849 7.825344 -0.126008 C 7.294922 19.145520 8.067990 0.681863 C 3.403129 17.942354 9.336608 -0.117600 C 5.758841 17.971557 9.642554 -0.096878 C 4.516738 17.537405 10.051360 0.019062 C 2.330403 19.135785 7.408625 0.664263 C 4.372670 16.583439 11.190743 0.554077 C 3.551091 18.738624 8.213050 -0.035119 C 5.908750 18.771721 8.548008 -0.037138 C 4.802928 19.157201 7.825344 -0.126008 C 9.411170 17.029272 18.306610 0.681863 C 8.208004 13.137479 17.037992 -0.117600 C 8.237207 15.493191 16.732046 -0.096878 C 7.803055 14.251088 16.323240 0.019062 C 9.401435 12.064753 18.965975 0.664263 C 6.849089 14.107020 15.183857 0.554077 C 9.004274 13.285441 18.161550 -0.035119 C 9.037371 15.643100 17.826592 -0.037138 C 9.422851 14.537278 18.549256 -0.126008 C 0.323180 12.173778 18.306610 0.681863 C 1.526346 16.065571 17.037992 -0.117599 C 1.497143 13.709859 16.732046 -0.096878 C 1.931295 14.951962 16.323240 0.019062 C 0.332915 17.138297 18.965975 0.664263 C 2.885261 15.096030 15.183857 0.554077 C 0.730076 15.917609 18.161550 -0.035119 C 0.696979 13.559950 17.826592 -0.037138 C 0.311499 14.665772 18.549256 -0.126008 C 17.029272 0.323180 5.119310 0.681862 C 13.137479 1.526346 3.850692 -0.117601 C 15.493191 1.497143 3.544746 -0.096877 C 14.251088 1.931295 3.135940 0.019062 C 12.064753 0.332915 5.778675 0.664265 C 14.107020 2.885261 1.996557 0.554077 C 13.285441 0.730076 4.974250 -0.035119 C 15.643100 0.696979 4.639292 -0.037137 C 14.537278 0.311499 5.361956 -0.126009 C 12.173778 9.411170 5.119310 0.681862 C 16.065571 8.208004 3.850692 -0.117601 C 13.709859 8.237207 3.544746 -0.096877 C 14.951962 7.803055 3.135940 0.019062 C 17.138297 9.401435 5.778675 0.664265 C 15.096030 6.849089 1.996557 0.554078 C 15.917609 9.004274 4.974250 -0.035119 C 13.559950 9.037371 4.639292 -0.037136 C 14.665772 9.422851 5.361956 -0.126008 O 8.971177 11.206184 4.465220 -0.546106 O 10.086733 12.070594 6.134732 -0.694489 O 6.523961 14.029145 1.360929 -0.549228 O 8.984805 18.248013 5.422618 -0.698717 O 10.065318 16.931928 6.838934 -0.554192 O 6.395468 16.194065 1.690612 -0.554344 O 0.763173 17.996866 4.465220 -0.546106 O 19.116317 17.132456 6.134732 -0.694488 O 3.210389 15.173905 1.360929 -0.549229 O 0.749545 10.955037 5.422618 -0.698717 O 19.137732 12.271122 6.838934 -0.554192 O 3.338882 13.008985 1.690612 -0.554345 O 17.996866 8.971177 17.652520 -0.546106 O 17.132456 10.086733 19.322032 -0.694490 O 15.173905 6.523961 14.548229 -0.549226 O 10.955037 8.984805 18.609918 -0.698714 O 12.271122 10.065318 20.026234 -0.554193 O 13.008985 6.395468 14.877912 -0.554344 O 11.206184 0.763173 17.652520 -0.546106 O 12.070594 19.116317 19.322032 -0.694490 O 14.029145 3.210389 14.548229 -0.549226 O 18.248013 0.749545 18.609918 -0.698715 O 16.931928 19.137732 20.026234 -0.554192 O 16.194065 3.338882 14.877912 -0.554344 O 10.497523 1.471834 8.722080 -0.546106 O 9.381967 2.336244 7.052568 -0.694490 O 12.944739 4.294795 11.826371 -0.549225 O 10.483895 8.513663 7.764682 -0.698715 O 9.403382 7.197578 6.348366 -0.554192 O 13.073232 6.459715 11.496688 -0.554344 O 18.705527 8.262516 8.722080 -0.546106 O 0.352383 7.398106 7.052568 -0.694490 O 16.258311 5.439555 11.826371 -0.549225 O 18.719155 1.220687 7.764682 -0.698714 O 0.330968 2.536772 6.348366 -0.554192 O 16.129818 3.274635 11.496688 -0.554344 O 1.471834 18.705527 21.909380 -0.546106 O 2.336244 0.352383 20.239868 -0.694489 O 4.294795 16.258311 25.013671 -0.549229 O 8.513663 18.719155 20.951982 -0.698717 O 7.197578 0.330968 19.535666 -0.554192 O 6.459715 16.129818 24.683988 -0.554345 O 8.262516 10.497523 21.909380 -0.546106 O 7.398106 9.381967 20.239868 -0.694488 O 5.439555 12.944739 25.013671 -0.549229 O 1.220687 10.483895 20.951982 -0.698717 O 2.536772 9.403382 19.535666 -0.554192 O 3.274635 13.073232 24.683988 -0.554346 O 10.497523 8.262516 21.909380 -0.546106 O 9.381967 7.398106 20.239868 -0.694488 O 12.944739 5.439555 25.013671 -0.549228 O 10.483895 1.220687 20.951982 -0.698717 O 9.403382 2.536772 19.535666 -0.554192 O 13.073232 3.274635 24.683988 -0.554345 O 18.705527 1.471834 21.909380 -0.546106 O 0.352383 2.336244 20.239868 -0.694489 O 16.258311 4.294795 25.013671 -0.549228 O 18.719155 8.513663 20.951982 -0.698717 O 0.330968 7.197578 19.535666 -0.554192 O 16.129818 6.459715 24.683988 -0.554345 O 1.471834 10.497523 8.722080 -0.546106 O 2.336244 9.381967 7.052568 -0.694490 O 4.294795 12.944739 11.826371 -0.549226 O 8.513663 10.483895 7.764682 -0.698715 O 7.197578 9.403382 6.348366 -0.554192 O 6.459715 13.073232 11.496688 -0.554344 O 8.262516 18.705527 8.722080 -0.546106 O 7.398106 0.352383 7.052568 -0.694490 O 5.439555 16.258311 11.826371 -0.549226 O 1.220687 18.719155 7.764682 -0.698714 O 2.536772 0.330968 6.348366 -0.554192 O 3.274635 16.129818 11.496688 -0.554345 O 8.971177 17.996866 17.652520 -0.546106 O 10.086733 17.132456 19.322032 -0.694490 O 6.523961 15.173905 14.548229 -0.549226 O 8.984805 10.955037 18.609918 -0.698714 O 10.065318 12.271122 20.026234 -0.554192 O 6.395468 13.008985 14.877912 -0.554345 O 0.763173 11.206184 17.652520 -0.546106 O 19.116317 12.070594 19.322032 -0.694490 O 3.210389 14.029145 14.548229 -0.549226 O 0.749545 18.248013 18.609918 -0.698715 O 19.137732 16.931928 20.026234 -0.554192 O 3.338882 16.194065 14.877912 -0.554345 O 17.996866 0.763173 4.465220 -0.546106 O 17.132456 19.116317 6.134732 -0.694488 O 15.173905 3.210389 1.360929 -0.549228 O 10.955037 0.749545 5.422618 -0.698717 O 12.271122 19.137732 6.838934 -0.554192 O 13.008985 3.338882 1.690612 -0.554345 O 11.206184 8.971177 4.465220 -0.546106 O 12.070594 10.086733 6.134732 -0.694489 O 14.029145 6.523961 1.360929 -0.549228 O 18.248013 8.984805 5.422618 -0.698717 O 16.931928 10.065318 6.838934 -0.554192 O 16.194065 6.395468 1.690612 -0.554346 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 Gd 10.827323 10.827323 7.974624 1.884618 235.718893 0.61695915E+04 0.25816593E+06 28.399760 24.078517 -0.034534 1.710185 0.997385 93.976807 271.623227 0.415364 0.352399 -1.209933 -0.104828 -0.104825 -0.172599 0.227525 -0.228701 -0.402381 -0.402369 -0.000014 -0.896227 -0.768559 0.378072 0.390486 32.708856 35.161005 -5.923325 -2.047472 35.160999 -2.047465 27.804564 0.211827 2 Gd 18.375727 18.375727 7.974624 1.884612 235.728707 0.61699203E+04 0.25818337E+06 28.400660 24.079272 -0.034577 1.710167 0.997385 93.978108 271.629753 0.415355 0.352402 -1.209929 0.104840 0.104836 -0.172617 0.227549 -0.228722 0.402414 0.402402 -0.000014 -0.896293 -0.768622 0.378104 0.390518 32.709897 35.162130 -5.923546 2.047536 35.162129 2.047530 27.805431 0.211841 3 Gd 18.375727 10.827323 21.161924 1.884632 235.725310 0.61698020E+04 0.25817733E+06 28.400549 24.079172 -0.034470 1.710209 0.997385 93.976612 271.625371 0.415352 0.352406 -1.209925 0.104823 -0.104821 -0.172591 0.227515 0.228705 0.402375 -0.402368 -0.000010 -0.896204 -0.768553 0.378072 0.390481 32.709782 35.162020 5.923552 2.047551 35.162002 -2.047543 27.805323 0.211783 4 Gd 10.827323 18.375727 21.161924 1.884633 235.723919 0.61697553E+04 0.25817486E+06 28.400423 24.079066 -0.034466 1.710211 0.997385 93.976419 271.624428 0.415353 0.352405 -1.209925 -0.104822 0.104819 -0.172589 0.227512 0.228702 -0.402371 0.402363 -0.000011 -0.896197 -0.768545 0.378068 0.390476 32.709636 35.161854 5.923521 -2.047541 35.161855 2.047534 27.805200 0.211785 5 Gd 8.641377 1.092973 5.212676 1.884635 235.721893 0.61696872E+04 0.25817125E+06 28.400235 24.078908 -0.034456 1.710214 0.997385 93.976159 271.623097 0.415355 0.352405 -1.209926 0.104817 -0.104820 0.172586 0.227507 0.228698 -0.402357 0.402364 0.000010 -0.896184 -0.768532 0.378062 0.390470 32.709420 35.161618 5.923476 -2.047521 35.161619 2.047529 27.805022 0.211776 6 Gd 1.092973 8.641377 5.212676 1.884634 235.724379 0.61697704E+04 0.25817566E+06 28.400462 24.079098 -0.034466 1.710210 0.997385 93.976494 271.624761 0.415353 0.352406 -1.209925 -0.104820 0.104823 0.172590 0.227513 0.228703 0.402365 -0.402373 0.000010 -0.896199 -0.768548 0.378070 0.390478 32.709682 35.161894 5.923532 2.047538 35.161911 -2.047545 27.805241 0.211775 7 Gd 1.092973 1.092973 18.399976 1.884618 235.720982 0.61696611E+04 0.25816963E+06 28.399954 24.078678 -0.034542 1.710181 0.997385 93.977073 271.624593 0.415362 0.352399 -1.209932 -0.104827 -0.104831 0.172603 0.227530 -0.228706 0.402376 0.402388 0.000015 -0.896239 -0.768572 0.378079 0.390493 32.709080 35.161244 -5.923372 2.047480 35.161249 2.047486 27.804749 0.211824 8 Gd 8.641377 8.641377 18.399976 1.884612 235.731018 0.61699972E+04 0.25818746E+06 28.400875 24.079450 -0.034587 1.710163 0.997385 93.978399 271.631256 0.415352 0.352403 -1.209928 0.104839 0.104843 0.172621 0.227555 -0.228728 -0.402411 -0.402422 0.000014 -0.896309 -0.768638 0.378113 0.390525 32.710146 35.162400 -5.923598 -2.047546 35.162401 -2.047552 27.805636 0.211830 9 Cd 9.099670 9.099670 5.162300 1.068475 120.286714 0.27410322E+04 0.93061425E+05 18.497920 16.126363 0.936572 2.052640 0.997895 71.511970 182.434702 0.507061 0.355787 -1.214573 -0.063142 -0.063142 -0.136629 0.163221 0.020373 0.085812 0.085812 0.000000 0.333463 -0.103737 -0.075950 0.179688 22.277905 24.743353 -6.264629 -4.110432 24.743355 -4.110435 17.347008 -0.000040 10 Cd 0.634680 0.634680 5.162300 1.068475 120.286678 0.27410323E+04 0.93061431E+05 18.497915 16.126363 0.936571 2.052640 0.997895 71.511969 182.434704 0.507061 0.355787 -1.214573 0.063142 0.063142 -0.136629 0.163221 0.020373 -0.085812 -0.085812 0.000000 0.333463 -0.103737 -0.075951 0.179688 22.277893 24.743333 -6.264618 4.110422 24.743342 4.110427 17.347004 -0.000040 11 Cd 0.634680 9.099670 18.349600 1.068477 120.285419 0.27409990E+04 0.93059973E+05 18.497734 16.126220 0.936572 2.052639 0.997895 71.511929 182.433996 0.507066 0.355785 -1.214576 0.063142 -0.063142 -0.136630 0.163222 -0.020375 -0.085814 0.085814 0.000000 0.333462 -0.103738 -0.075952 0.179690 22.277654 24.743074 6.264529 4.110371 24.743065 -4.110367 17.346823 -0.000034 12 Cd 9.099670 0.634680 18.349600 1.068477 120.285417 0.27409987E+04 0.93059960E+05 18.497733 16.126219 0.936572 2.052639 0.997895 71.511930 182.433992 0.507066 0.355785 -1.214576 -0.063142 0.063142 -0.136630 0.163223 -0.020375 0.085814 -0.085814 0.000001 0.333462 -0.103738 -0.075952 0.179691 22.277654 24.743062 6.264531 -4.110367 24.743078 4.110373 17.346822 -0.000035 13 Cd 10.369030 18.834020 8.025000 1.068477 120.285441 0.27409994E+04 0.93059987E+05 18.497737 16.126221 0.936572 2.052639 0.997895 71.511932 182.434006 0.507066 0.355785 -1.214576 0.063142 -0.063142 0.136630 0.163223 -0.020375 0.085814 -0.085814 -0.000000 0.333462 -0.103739 -0.075952 0.179691 22.277659 24.743082 6.264533 -4.110374 24.743068 4.110369 17.346826 -0.000034 14 Cd 18.834020 10.369030 8.025000 1.068477 120.285415 0.27409991E+04 0.93059974E+05 18.497733 16.126220 0.936572 2.052639 0.997895 71.511931 182.433999 0.507066 0.355785 -1.214576 -0.063142 0.063142 0.136630 0.163223 -0.020375 -0.085814 0.085814 -0.000000 0.333462 -0.103738 -0.075952 0.179690 22.277652 24.743062 6.264529 4.110366 24.743071 -4.110371 17.346823 -0.000035 15 Cd 18.834020 18.834020 21.212300 1.068475 120.286721 0.27410327E+04 0.93061447E+05 18.497920 16.126364 0.936572 2.052640 0.997895 71.511974 182.434719 0.507061 0.355787 -1.214573 -0.063142 -0.063142 0.136629 0.163221 0.020373 -0.085812 -0.085812 -0.000000 0.333463 -0.103738 -0.075950 0.179688 22.277904 24.743354 -6.264627 4.110433 24.743351 4.110430 17.347008 -0.000040 16 Cd 10.369030 10.369030 21.212300 1.068475 120.286668 0.27410323E+04 0.93061429E+05 18.497914 16.126363 0.936571 2.052640 0.997895 71.511968 182.434702 0.507061 0.355787 -1.214573 0.063142 0.063142 0.136629 0.163221 0.020373 0.085812 0.085812 -0.000000 0.333463 -0.103738 -0.075951 0.179688 22.277891 24.743339 -6.264615 -4.110426 24.743330 -4.110420 17.347002 -0.000040 17 Cd 4.867175 14.601525 0.000000 1.048526 182.723113 0.44129940E+04 0.16803759E+06 24.613950 20.636190 0.580708 1.927130 0.998449 75.001587 199.776007 0.444504 0.361874 -1.214701 -0.000000 -0.000000 -0.000000 0.000000 -0.020920 -0.000000 -0.000000 0.000000 -0.049546 -0.016515 -0.012663 0.029178 32.056454 21.673522 2.710295 -0.000004 21.673522 0.000003 52.822317 0.019016 18 Cd 14.601525 4.867175 13.187300 1.048522 182.722910 0.44129951E+04 0.16803765E+06 24.613936 20.636201 0.580698 1.927127 0.998449 75.001565 199.775956 0.444504 0.361874 -1.214700 -0.000000 0.000000 0.000000 0.000000 0.020921 -0.000000 -0.000000 0.000000 -0.049544 -0.016515 -0.012664 0.029179 32.056390 21.673497 -2.710214 -0.000008 21.673497 0.000009 52.822175 0.019119 19 Cd 14.601525 4.867175 0.000000 1.048526 182.722806 0.44129888E+04 0.16803734E+06 24.613920 20.636177 0.580706 1.927130 0.998449 75.001543 199.775818 0.444505 0.361874 -1.214701 -0.000000 0.000000 -0.000000 0.000000 -0.020921 -0.000000 -0.000000 -0.000000 -0.049546 -0.016515 -0.012663 0.029178 32.056385 21.673493 2.710280 0.000004 21.673492 -0.000002 52.822172 0.019065 20 Cd 4.867175 14.601525 13.187300 1.048524 182.722964 0.44129938E+04 0.16803759E+06 24.613942 20.636196 0.580700 1.927128 0.998449 75.001560 199.775951 0.444504 0.361874 -1.214700 0.000000 -0.000000 0.000000 0.000001 0.020921 -0.000000 0.000000 -0.000000 -0.049544 -0.016515 -0.012664 0.029178 32.056418 21.673505 -2.710224 0.000011 21.673504 -0.000010 52.822245 0.019115 21 H 7.945176 16.914407 3.576396 0.108046 1.459421 0.11780673E+02 0.12803005E+03 2.160978 2.034644 -1.508842 2.155730 0.992135 4.026743 12.052655 0.427687 1.317765 -0.700309 -0.009822 0.028082 -0.011781 0.031998 0.000314 -0.005002 -0.000307 -0.006583 -0.002299 -0.006953 0.002997 0.003956 2.198773 1.822336 -0.154354 0.257123 2.788925 -0.121689 1.985056 0.000400 22 H 7.980220 12.956420 3.062091 0.132016 1.184948 0.88883734E+01 0.88789048E+02 1.785865 1.694457 -1.302694 2.273382 0.995412 3.446020 9.451211 0.506173 1.211351 -0.725186 -0.011362 -0.031539 -0.022780 0.040530 0.004800 -0.002075 0.010429 -0.010695 -0.006741 -0.011833 -0.002051 0.013884 1.814008 1.548013 0.084291 0.260686 2.088065 0.251528 1.805947 0.000129 23 H 9.964081 14.566481 6.110995 0.111809 1.341451 0.10542194E+02 0.11078403E+03 2.001142 1.893012 -1.355806 2.231165 0.994249 3.778216 10.910244 0.457249 1.274697 -0.710286 0.020304 -0.002855 0.027426 0.034243 -0.000696 0.004963 0.000535 0.007161 0.005420 -0.004841 -0.002385 0.007226 2.027523 1.902855 -0.086822 0.481308 2.021496 -0.069864 2.158217 0.000319 24 H 1.789174 12.288643 3.576396 0.108046 1.459422 0.11780679E+02 0.12803015E+03 2.160980 2.034645 -1.508842 2.155730 0.992135 4.026745 12.052666 0.427687 1.317766 -0.700308 0.009822 -0.028082 -0.011781 0.031998 0.000314 0.005002 0.000307 -0.006583 -0.002299 -0.006953 0.002997 0.003956 2.198774 1.822337 -0.154354 -0.257124 2.788927 0.121689 1.985058 0.000400 25 H 1.754130 16.246630 3.062091 0.132016 1.184947 0.88883650E+01 0.88788942E+02 1.785865 1.694456 -1.302694 2.273382 0.995412 3.446018 9.451204 0.506173 1.211351 -0.725186 0.011362 0.031539 -0.022780 0.040530 0.004800 0.002075 -0.010429 -0.010695 -0.006741 -0.011833 -0.002051 0.013884 1.814007 1.548013 0.084291 -0.260686 2.088064 -0.251527 1.805946 0.000129 26 H 19.238969 14.636569 6.110995 0.111809 1.341455 0.10542234E+02 0.11078462E+03 2.001150 1.893019 -1.355806 2.231165 0.994249 3.778224 10.910294 0.457247 1.274702 -0.710285 -0.020304 0.002855 0.027426 0.034243 -0.000696 -0.004963 -0.000535 0.007161 0.005419 -0.004841 -0.002385 0.007226 2.027531 1.902862 -0.086823 -0.481311 2.021505 0.069864 2.158226 0.000319 27 H 12.288643 7.945176 16.763696 0.108046 1.459396 0.11780395E+02 0.12802602E+03 2.160934 2.034605 -1.508835 2.155733 0.992135 4.026702 12.052406 0.427697 1.317746 -0.700313 -0.028082 -0.009823 -0.011781 0.031998 -0.000313 0.000308 -0.005002 0.006583 -0.002298 -0.006953 0.002997 0.003956 2.198726 2.788861 0.154351 0.121687 1.822302 0.257114 1.985016 0.000405 28 H 16.246630 7.980220 16.249391 0.132013 1.184947 0.88883678E+01 0.88789002E+02 1.785868 1.694459 -1.302689 2.273385 0.995412 3.446020 9.451220 0.506171 1.211355 -0.725185 0.031539 -0.011362 -0.022780 0.040531 -0.004800 -0.010429 -0.002075 0.010695 -0.006740 -0.011833 -0.002051 0.013884 1.814011 2.088068 -0.084292 -0.251528 1.548015 0.260687 1.805950 0.000135 29 H 14.636569 9.964081 19.298295 0.111809 1.341462 0.10542319E+02 0.11078594E+03 2.001175 1.893042 -1.355801 2.231168 0.994250 3.778233 10.910407 0.457238 1.274722 -0.710281 0.002855 0.020304 0.027426 0.034243 0.000696 -0.000534 0.004962 -0.007160 0.005419 -0.004841 -0.002384 0.007225 2.027557 2.021532 0.086824 0.069865 1.902885 0.481321 2.158254 0.000321 30 H 16.914407 1.789174 16.763696 0.108046 1.459394 0.11780373E+02 0.12802568E+03 2.160929 2.034601 -1.508835 2.155733 0.992135 4.026696 12.052370 0.427698 1.317742 -0.700313 0.028082 0.009823 -0.011781 0.031998 -0.000313 -0.000308 0.005002 0.006583 -0.002299 -0.006953 0.002997 0.003956 2.198721 2.788854 0.154350 -0.121687 1.822298 -0.257113 1.985012 0.000405 31 H 12.956420 1.754130 16.249391 0.132013 1.184947 0.88883638E+01 0.88788955E+02 1.785868 1.694459 -1.302689 2.273385 0.995412 3.446019 9.451218 0.506171 1.211355 -0.725185 -0.031539 0.011362 -0.022780 0.040531 -0.004800 0.010429 0.002075 0.010695 -0.006740 -0.011833 -0.002051 0.013884 1.814011 2.088068 -0.084292 0.251528 1.548015 -0.260687 1.805950 0.000135 32 H 14.566481 19.238969 19.298295 0.111809 1.341461 0.10542310E+02 0.11078582E+03 2.001174 1.893041 -1.355801 2.231168 0.994250 3.778231 10.910399 0.457238 1.274722 -0.710281 -0.002855 -0.020304 0.027426 0.034243 0.000696 0.000534 -0.004962 -0.007160 0.005419 -0.004841 -0.002384 0.007225 2.027556 2.021531 0.086824 -0.069865 1.902884 -0.481320 2.158253 0.000321 33 H 11.523524 7.180057 9.610904 0.108046 1.459393 0.11780360E+02 0.12802548E+03 2.160926 2.034598 -1.508835 2.155733 0.992135 4.026693 12.052351 0.427699 1.317741 -0.700314 0.009823 0.028082 0.011781 0.031998 -0.000313 -0.005002 0.000308 -0.006583 -0.002299 -0.006953 0.002997 0.003956 2.198718 1.822296 0.154350 0.257113 2.788849 0.121687 1.985009 0.000405 34 H 11.488480 3.222070 10.125209 0.132013 1.184948 0.88883735E+01 0.88789077E+02 1.785869 1.694460 -1.302689 2.273385 0.995412 3.446021 9.451225 0.506171 1.211355 -0.725185 0.011362 -0.031539 0.022780 0.040531 -0.004800 -0.002075 -0.010429 -0.010695 -0.006740 -0.011833 -0.002051 0.013884 1.814012 1.548016 -0.084292 0.260687 2.088069 -0.251529 1.805951 0.000135 35 H 9.504619 4.832131 7.076305 0.111809 1.341460 0.10542303E+02 0.11078571E+03 2.001172 1.893039 -1.355801 2.231168 0.994250 3.778230 10.910388 0.457239 1.274720 -0.710281 -0.020304 -0.002855 -0.027426 0.034243 0.000696 0.004962 -0.000534 0.007160 0.005419 -0.004841 -0.002384 0.007225 2.027554 1.902882 0.086824 0.481320 2.021528 0.069865 2.158250 0.000321 36 H 17.679526 2.554293 9.610904 0.108046 1.459395 0.11780393E+02 0.12802598E+03 2.160933 2.034604 -1.508835 2.155733 0.992135 4.026701 12.052401 0.427697 1.317745 -0.700313 -0.009823 -0.028082 0.011781 0.031998 -0.000313 0.005002 -0.000308 -0.006583 -0.002299 -0.006953 0.002997 0.003956 2.198726 1.822302 0.154351 -0.257114 2.788860 -0.121687 1.985015 0.000405 37 H 17.714570 6.512280 10.125209 0.132013 1.184947 0.88883691E+01 0.88789018E+02 1.785868 1.694459 -1.302689 2.273385 0.995412 3.446020 9.451220 0.506171 1.211355 -0.725185 -0.011362 0.031539 0.022780 0.040531 -0.004800 0.002075 0.010429 -0.010695 -0.006740 -0.011833 -0.002051 0.013884 1.814011 1.548016 -0.084292 -0.260687 2.088068 0.251528 1.805950 0.000135 38 H 0.229731 4.902219 7.076305 0.111809 1.341462 0.10542316E+02 0.11078590E+03 2.001174 1.893041 -1.355801 2.231168 0.994250 3.778232 10.910403 0.457238 1.274722 -0.710281 0.020304 0.002855 -0.027426 0.034243 0.000696 -0.004962 0.000535 0.007160 0.005419 -0.004841 -0.002384 0.007225 2.027557 1.902885 0.086824 -0.481321 2.021531 -0.069865 2.158254 0.000321 39 H 7.180057 17.679526 22.798204 0.108046 1.459420 0.11780663E+02 0.12802992E+03 2.160978 2.034643 -1.508842 2.155730 0.992135 4.026742 12.052652 0.427687 1.317765 -0.700309 0.028082 -0.009822 0.011781 0.031998 0.000314 0.000307 0.005002 0.006583 -0.002299 -0.006953 0.002997 0.003956 2.198772 2.788924 -0.154354 0.121689 1.822336 -0.257123 1.985056 0.000400 40 H 3.222070 17.714570 23.312509 0.132016 1.184947 0.88883691E+01 0.88788993E+02 1.785865 1.694456 -1.302694 2.273382 0.995412 3.446019 9.451207 0.506173 1.211351 -0.725186 -0.031539 -0.011362 0.022780 0.040530 0.004800 -0.010429 0.002075 0.010695 -0.006741 -0.011833 -0.002051 0.013884 1.814008 2.088064 0.084291 -0.251527 1.548013 -0.260686 1.805946 0.000129 41 H 4.832131 0.229731 20.263605 0.111809 1.341453 0.10542209E+02 0.11078425E+03 2.001144 1.893014 -1.355806 2.231165 0.994249 3.778219 10.910260 0.457248 1.274698 -0.710285 -0.002855 0.020304 -0.027426 0.034243 -0.000696 -0.000535 -0.004963 -0.007161 0.005419 -0.004841 -0.002385 0.007226 2.027525 2.021499 -0.086823 0.069864 1.902857 -0.481309 2.158220 0.000319 42 H 2.554293 11.523524 22.798204 0.108046 1.459421 0.11780669E+02 0.12803000E+03 2.160979 2.034644 -1.508842 2.155730 0.992135 4.026743 12.052658 0.427687 1.317766 -0.700308 -0.028082 0.009822 0.011781 0.031998 0.000314 -0.000307 -0.005002 0.006583 -0.002299 -0.006953 0.002997 0.003956 2.198773 2.788926 -0.154354 -0.121689 1.822337 0.257123 1.985057 0.000400 43 H 6.512280 11.488480 23.312509 0.132016 1.184948 0.88883734E+01 0.88789048E+02 1.785865 1.694457 -1.302694 2.273382 0.995412 3.446020 9.451211 0.506173 1.211351 -0.725186 0.031539 0.011362 0.022780 0.040530 0.004800 0.010429 -0.002075 0.010695 -0.006741 -0.011833 -0.002051 0.013884 1.814008 2.088065 0.084291 0.251527 1.548013 0.260686 1.805947 0.000129 44 H 4.902219 9.504619 20.263605 0.111808 1.341456 0.10542244E+02 0.11078477E+03 2.001152 1.893021 -1.355806 2.231165 0.994249 3.778226 10.910306 0.457246 1.274704 -0.710284 0.002855 -0.020304 -0.027426 0.034243 -0.000696 0.000535 0.004963 -0.007161 0.005419 -0.004841 -0.002385 0.007226 2.027533 2.021507 -0.086823 -0.069865 1.902864 0.481312 2.158229 0.000319 45 H 11.523524 2.554293 22.798204 0.108046 1.459412 0.11780575E+02 0.12802866E+03 2.160965 2.034633 -1.508838 2.155732 0.992135 4.026725 12.052567 0.427690 1.317761 -0.700309 0.009822 -0.028082 0.011781 0.031998 0.000313 -0.005002 -0.000308 -0.006583 -0.002299 -0.006953 0.002997 0.003956 2.198759 1.822326 -0.154353 0.257121 2.788906 -0.121689 1.985045 0.000403 46 H 11.488480 6.512280 23.312509 0.132017 1.184943 0.88883262E+01 0.88788433E+02 1.785858 1.694451 -1.302690 2.273384 0.995412 3.446010 9.451167 0.506175 1.211349 -0.725186 0.011362 0.031539 0.022780 0.040531 0.004800 -0.002075 0.010429 -0.010695 -0.006740 -0.011833 -0.002051 0.013884 1.814001 1.548008 0.084291 0.260684 2.088056 0.251526 1.805939 0.000134 47 H 9.504619 4.902219 20.263605 0.111808 1.341457 0.10542251E+02 0.11078487E+03 2.001153 1.893022 -1.355805 2.231165 0.994250 3.778227 10.910312 0.457246 1.274704 -0.710284 -0.020304 0.002855 -0.027426 0.034243 -0.000696 0.004963 0.000535 0.007161 0.005419 -0.004841 -0.002385 0.007226 2.027535 1.902865 -0.086823 0.481313 2.021509 -0.069865 2.158230 0.000322 48 H 17.679526 7.180057 22.798204 0.108046 1.459411 0.11780561E+02 0.12802847E+03 2.160964 2.034631 -1.508838 2.155732 0.992135 4.026723 12.052557 0.427690 1.317761 -0.700310 -0.009822 0.028082 0.011781 0.031998 0.000313 0.005002 0.000308 -0.006583 -0.002299 -0.006953 0.002997 0.003956 2.198757 1.822325 -0.154353 -0.257120 2.788904 0.121689 1.985043 0.000403 49 H 17.714570 3.222070 23.312509 0.132017 1.184943 0.88883285E+01 0.88788451E+02 1.785858 1.694450 -1.302690 2.273384 0.995412 3.446011 9.451166 0.506175 1.211347 -0.725187 -0.011362 -0.031539 0.022780 0.040531 0.004800 0.002075 -0.010429 -0.010695 -0.006740 -0.011833 -0.002051 0.013884 1.814000 1.548007 0.084291 -0.260684 2.088055 -0.251526 1.805939 0.000134 50 H 0.229731 4.832131 20.263605 0.111808 1.341453 0.10542213E+02 0.11078432E+03 2.001146 1.893016 -1.355805 2.231165 0.994250 3.778219 10.910265 0.457248 1.274700 -0.710285 0.020304 -0.002855 -0.027426 0.034243 -0.000696 -0.004963 -0.000535 0.007161 0.005419 -0.004841 -0.002385 0.007226 2.027527 1.902858 -0.086823 -0.481310 2.021501 0.069864 2.158222 0.000322 51 H 7.180057 11.523524 9.610904 0.108046 1.459396 0.11780396E+02 0.12802601E+03 2.160933 2.034604 -1.508837 2.155732 0.992135 4.026701 12.052396 0.427698 1.317744 -0.700313 0.028082 0.009823 0.011781 0.031998 -0.000313 0.000308 -0.005002 0.006583 -0.002299 -0.006953 0.002997 0.003956 2.198725 2.788858 0.154350 0.121687 1.822301 0.257114 1.985015 0.000402 52 H 3.222070 11.488480 10.125209 0.132013 1.184949 0.88883873E+01 0.88789271E+02 1.785872 1.694463 -1.302690 2.273384 0.995412 3.446024 9.451244 0.506170 1.211357 -0.725184 -0.031539 0.011362 0.022780 0.040531 -0.004800 -0.010429 -0.002075 0.010695 -0.006740 -0.011833 -0.002051 0.013884 1.814015 2.088073 -0.084292 -0.251529 1.548019 0.260688 1.805954 0.000131 53 H 4.832131 9.504619 7.076305 0.111809 1.341462 0.10542323E+02 0.11078599E+03 2.001174 1.893041 -1.355802 2.231168 0.994250 3.778234 10.910407 0.457238 1.274721 -0.710281 -0.002855 -0.020304 -0.027426 0.034243 0.000696 -0.000534 0.004962 -0.007160 0.005419 -0.004841 -0.002384 0.007225 2.027557 2.021531 0.086824 0.069865 1.902885 0.481321 2.158254 0.000318 54 H 2.554293 17.679526 9.610904 0.108046 1.459400 0.11780443E+02 0.12802672E+03 2.160941 2.034611 -1.508837 2.155732 0.992135 4.026712 12.052458 0.427695 1.317748 -0.700312 -0.028082 -0.009823 0.011781 0.031998 -0.000313 -0.000308 0.005002 0.006583 -0.002298 -0.006953 0.002997 0.003956 2.198734 2.788871 0.154351 -0.121688 1.822308 -0.257116 1.985023 0.000402 55 H 6.512280 17.714570 10.125209 0.132013 1.184949 0.88883930E+01 0.88789347E+02 1.785873 1.694463 -1.302691 2.273384 0.995412 3.446025 9.451249 0.506170 1.211358 -0.725184 0.031539 -0.011362 0.022780 0.040531 -0.004800 0.010429 0.002075 0.010695 -0.006740 -0.011833 -0.002051 0.013884 1.814016 2.088074 -0.084292 0.251529 1.548019 -0.260688 1.805955 0.000131 56 H 4.902219 0.229731 7.076305 0.111809 1.341461 0.10542309E+02 0.11078579E+03 2.001172 1.893039 -1.355801 2.231168 0.994250 3.778231 10.910391 0.457239 1.274720 -0.710281 0.002855 0.020304 -0.027426 0.034243 0.000696 0.000534 -0.004963 -0.007160 0.005419 -0.004841 -0.002385 0.007225 2.027554 2.021529 0.086824 -0.069865 1.902883 -0.481320 2.158251 0.000318 57 H 7.945176 12.288643 16.763696 0.108046 1.459400 0.11780442E+02 0.12802670E+03 2.160941 2.034611 -1.508837 2.155732 0.992135 4.026712 12.052456 0.427696 1.317748 -0.700312 -0.009823 -0.028082 -0.011781 0.031998 -0.000313 -0.005002 0.000308 -0.006583 -0.002298 -0.006953 0.002997 0.003956 2.198733 1.822307 0.154351 0.257116 2.788871 0.121688 1.985022 0.000402 58 H 7.980220 16.246630 16.249391 0.132013 1.184950 0.88884012E+01 0.88789448E+02 1.785873 1.694464 -1.302691 2.273384 0.995412 3.446027 9.451255 0.506170 1.211357 -0.725184 -0.011362 0.031539 -0.022780 0.040531 -0.004800 -0.002075 -0.010429 -0.010695 -0.006740 -0.011833 -0.002051 0.013884 1.814017 1.548020 -0.084292 0.260688 2.088075 -0.251529 1.805956 0.000131 59 H 9.964081 14.636569 19.298295 0.111809 1.341462 0.10542315E+02 0.11078587E+03 2.001174 1.893041 -1.355801 2.231168 0.994250 3.778232 10.910400 0.457238 1.274721 -0.710281 0.020304 0.002855 0.027426 0.034243 0.000696 0.004962 -0.000534 0.007160 0.005419 -0.004841 -0.002384 0.007225 2.027556 1.902884 0.086824 0.481320 2.021530 0.069865 2.158253 0.000318 60 H 1.789174 16.914407 16.763696 0.108046 1.459398 0.11780414E+02 0.12802627E+03 2.160935 2.034606 -1.508837 2.155732 0.992135 4.026705 12.052415 0.427697 1.317745 -0.700313 0.009823 0.028082 -0.011781 0.031998 -0.000313 0.005002 -0.000308 -0.006583 -0.002299 -0.006953 0.002997 0.003956 2.198727 1.822303 0.154351 -0.257114 2.788862 -0.121687 1.985017 0.000402 61 H 1.754130 12.956420 16.249391 0.132013 1.184949 0.88883858E+01 0.88789251E+02 1.785872 1.694462 -1.302690 2.273384 0.995412 3.446024 9.451243 0.506170 1.211357 -0.725184 0.011362 -0.031539 -0.022780 0.040531 -0.004800 0.002075 0.010429 -0.010695 -0.006740 -0.011833 -0.002051 0.013884 1.814015 1.548018 -0.084292 -0.260688 2.088072 0.251529 1.805954 0.000131 62 H 19.238969 14.566481 19.298295 0.111809 1.341462 0.10542320E+02 0.11078596E+03 2.001175 1.893042 -1.355801 2.231168 0.994250 3.778233 10.910407 0.457238 1.274722 -0.710281 -0.020304 -0.002855 0.027426 0.034243 0.000696 -0.004962 0.000534 0.007160 0.005419 -0.004841 -0.002384 0.007225 2.027557 1.902885 0.086824 -0.481321 2.021532 -0.069865 2.158254 0.000318 63 H 12.288643 1.789174 3.576396 0.108046 1.459410 0.11780559E+02 0.12802843E+03 2.160963 2.034630 -1.508838 2.155732 0.992135 4.026722 12.052551 0.427690 1.317760 -0.700310 -0.028082 0.009822 -0.011781 0.031998 0.000313 0.000308 0.005002 0.006583 -0.002299 -0.006953 0.002997 0.003956 2.198757 2.788903 -0.154353 0.121689 1.822324 -0.257120 1.985042 0.000403 64 H 16.246630 1.754130 3.062091 0.132017 1.184943 0.88883246E+01 0.88788409E+02 1.785858 1.694450 -1.302690 2.273384 0.995412 3.446010 9.451165 0.506175 1.211348 -0.725186 0.031539 0.011362 -0.022780 0.040531 0.004800 -0.010429 0.002075 0.010695 -0.006740 -0.011833 -0.002051 0.013884 1.814000 2.088055 0.084291 -0.251526 1.548007 -0.260684 1.805939 0.000133 65 H 14.636569 19.238969 6.110995 0.111808 1.341455 0.10542236E+02 0.11078464E+03 2.001150 1.893020 -1.355805 2.231165 0.994250 3.778224 10.910295 0.457246 1.274703 -0.710285 0.002855 -0.020304 0.027426 0.034243 -0.000696 -0.000535 -0.004963 -0.007161 0.005419 -0.004841 -0.002385 0.007226 2.027532 2.021506 -0.086823 0.069864 1.902863 -0.481311 2.158227 0.000322 66 H 16.914407 7.945176 3.576396 0.108046 1.459412 0.11780576E+02 0.12802868E+03 2.160966 2.034633 -1.508839 2.155732 0.992135 4.026725 12.052568 0.427689 1.317762 -0.700309 0.028082 -0.009822 -0.011781 0.031998 0.000313 -0.000308 -0.005002 0.006583 -0.002299 -0.006953 0.002997 0.003956 2.198759 2.788907 -0.154353 -0.121689 1.822327 0.257121 1.985045 0.000403 67 H 12.956420 7.980220 3.062091 0.132017 1.184943 0.88883302E+01 0.88788480E+02 1.785859 1.694451 -1.302691 2.273384 0.995412 3.446011 9.451169 0.506175 1.211348 -0.725186 -0.031539 -0.011362 -0.022780 0.040531 0.004800 0.010429 -0.002075 0.010695 -0.006740 -0.011833 -0.002051 0.013884 1.814001 2.088056 0.084291 0.251526 1.548008 0.260684 1.805939 0.000134 68 H 14.566481 9.964081 6.110995 0.111808 1.341452 0.10542201E+02 0.11078413E+03 2.001143 1.893013 -1.355805 2.231165 0.994250 3.778217 10.910249 0.457249 1.274698 -0.710286 -0.002855 0.020304 0.027426 0.034243 -0.000696 0.000535 0.004963 -0.007161 0.005419 -0.004841 -0.002385 0.007226 2.027524 2.021497 -0.086823 -0.069864 1.902856 0.481309 2.158218 0.000322 69 C 9.411170 12.173778 5.119310 0.681862 21.078693 0.22294046E+03 0.44900864E+04 7.183016 5.363253 -0.163949 2.029146 0.999114 21.028010 58.239650 0.628552 0.483837 -1.012523 0.028659 -0.062372 0.033087 0.076199 0.006833 -0.074524 0.021536 0.164878 0.010917 -0.093668 -0.032477 0.126145 8.865698 5.808688 -2.215132 2.124774 13.731031 -2.601716 7.057375 0.000186 70 C 8.208004 16.065571 3.850692 -0.117601 34.914681 0.43753604E+03 0.10387006E+05 9.475528 7.092496 -0.201537 1.902725 0.999420 30.298351 89.883500 0.598431 0.431137 -1.046457 -0.003359 -0.017553 0.007630 0.019433 -0.005618 -0.053048 -0.017918 0.047023 -0.019854 -0.054744 -0.011418 0.066162 11.251458 8.597737 1.708091 5.354897 12.541293 3.096495 12.615344 0.000253 71 C 8.237207 13.709859 3.544746 -0.096877 33.908357 0.41084242E+03 0.95698305E+04 9.271244 6.880939 -0.170498 1.924819 0.999409 29.141992 84.730771 0.608451 0.432167 -1.049241 -0.000983 0.016176 0.009031 0.018552 0.022373 -0.055117 0.019370 0.059750 0.001646 -0.065729 -0.006710 0.072439 11.089028 8.789308 -2.871591 5.245127 12.727759 -2.800746 11.750017 0.000119 72 C 7.803055 14.951962 3.135940 0.019063 38.591633 0.40401754E+03 0.92523443E+04 9.903363 6.660319 0.017237 2.023277 0.999247 26.236530 72.540826 0.649581 0.411738 -1.075701 0.017997 -0.004702 0.028286 0.033854 0.004565 -0.033624 0.000796 -0.001331 -0.016161 -0.035847 0.003413 0.032434 13.059454 11.285900 -0.589365 8.129407 12.278040 0.162688 15.614421 0.000113 73 C 9.401435 17.138297 5.778675 0.664265 21.878383 0.23547235E+03 0.48101264E+04 7.362869 5.515069 -0.165189 2.022649 0.999009 21.492256 60.044575 0.619008 0.484388 -1.011739 0.005512 0.072640 0.032026 0.079578 0.006809 -0.073998 -0.036134 0.143978 -0.036708 -0.090276 -0.032388 0.122664 9.027497 5.671616 1.470897 2.113376 13.641605 3.422564 7.769269 0.000299 74 C 6.849089 15.096030 1.996557 0.554076 24.661273 0.26243996E+03 0.54923768E+04 7.838806 5.724565 -0.051315 2.032816 0.999529 22.776286 63.799904 0.625014 0.468259 -1.023302 -0.031724 -0.008236 -0.042983 0.054054 0.021950 -0.081615 -0.013551 0.090081 0.051614 -0.060977 -0.051903 0.112880 9.807806 9.203794 -0.319569 6.218054 7.759252 0.211895 12.460372 -0.000815 75 C 9.004274 15.917609 4.974250 -0.035119 39.382097 0.42218970E+03 0.97520582E+04 9.937101 6.730178 0.141487 2.051168 0.999393 26.843849 73.959343 0.659084 0.402325 -1.084532 -0.021771 -0.044137 -0.020729 0.053402 -0.007063 0.000751 -0.003071 -0.006271 0.000010 -0.007879 -0.000873 0.008752 13.122977 7.897335 1.449892 4.162152 20.046930 4.156641 11.424665 0.000017 76 C 9.037371 13.559950 4.639292 -0.037137 38.930388 0.41057556E+03 0.94125575E+04 9.840858 6.624649 0.173824 2.064484 0.999405 26.600449 72.878321 0.666542 0.400833 -1.086153 -0.016371 0.044756 -0.015660 0.050163 0.000781 0.004464 0.004364 0.011806 0.013601 -0.009553 0.000149 0.009403 13.099170 8.192633 -3.037627 4.232673 20.349164 -2.968255 10.755713 -0.000068 77 C 9.422851 14.665772 5.361956 -0.126009 35.401275 0.43225751E+03 0.10211398E+05 9.507912 7.020704 -0.161794 1.911851 0.999444 30.212604 88.862117 0.606336 0.427612 -1.050579 -0.020410 0.001933 -0.018298 0.027479 0.002507 -0.015621 -0.008348 0.090456 0.052187 -0.054896 0.009216 0.045679 11.487485 6.788573 -0.623163 2.425098 19.431730 0.853456 8.242153 -0.000049 78 C 0.323180 17.029272 5.119310 0.681862 21.078686 0.22294037E+03 0.44900840E+04 7.183014 5.363252 -0.163947 2.029147 0.999114 21.028006 58.239631 0.628552 0.483837 -1.012523 -0.028659 0.062372 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74.616855 0.713324 0.363822 -1.130126 -0.001693 0.041801 -0.022297 0.047406 0.041299 -0.048233 0.061316 0.048904 -0.015187 -0.105339 0.043366 0.061974 8.329119 7.340660 1.687697 2.619508 9.029869 1.744788 8.616829 0.014748 291 O 0.763173 11.206184 17.652520 -0.546106 27.195424 0.41562303E+03 0.93320069E+04 7.002313 6.152810 0.711868 2.291918 0.998873 26.258228 65.856088 0.798642 0.341569 -1.157785 -0.006118 0.020721 -0.002267 0.021724 -0.029168 0.028856 0.039287 0.006159 -0.046903 -0.067273 0.028592 0.038681 7.669990 5.231924 0.154208 -0.503518 12.032211 0.108660 5.745837 -0.000257 292 O 19.116317 12.070594 19.322032 -0.694490 41.487503 0.65278735E+03 0.16533189E+05 9.598499 7.963311 0.346862 2.113277 0.998716 30.360681 82.898775 0.663857 0.364290 -1.130693 0.038673 0.039825 -0.111462 0.124521 0.011338 0.067919 0.000784 0.158193 0.005671 -0.081152 -0.037282 0.118433 11.197260 9.667817 3.676708 -3.465528 12.584105 -4.824676 11.339858 -0.006514 293 O 3.210389 14.029145 14.548229 -0.549226 32.896862 0.49241384E+03 0.11582427E+05 8.163027 6.817145 0.503967 2.205453 0.998110 27.561078 71.706459 0.735751 0.353921 -1.142839 -0.001936 0.031404 -0.003924 0.031707 -0.041259 -0.001610 0.048639 -0.010891 0.039516 -0.063487 -0.003006 0.066492 9.569751 8.540622 -1.749281 -4.578769 8.146541 3.001965 12.022091 0.022554 294 O 0.749545 18.248013 18.609918 -0.698715 44.067769 0.69964394E+03 0.18008233E+05 9.967006 8.232558 0.267509 2.083624 0.998388 30.678371 84.117035 0.655071 0.363265 -1.132837 -0.012804 -0.121841 0.024900 0.125017 -0.005528 0.078305 -0.026748 0.123399 -0.081671 -0.082745 -0.036764 0.119509 11.678293 7.544508 -0.329650 -0.069082 20.213477 2.010691 7.276895 -0.006517 295 O 19.137732 16.931928 20.026234 -0.554192 27.839187 0.44511986E+03 0.10187604E+05 7.161712 6.423003 0.652331 2.261357 0.998928 26.898036 68.559872 0.769982 0.347561 -1.150442 0.014508 -0.007129 -0.015401 0.022327 -0.013020 -0.005247 -0.004265 0.081425 0.114824 -0.062133 0.022344 0.039789 7.653337 6.569601 -1.091900 -2.255632 7.950232 1.780917 8.440178 0.000111 296 O 3.338882 16.194065 14.877912 -0.554345 30.357859 0.49059729E+03 0.11578593E+05 7.754544 6.899078 0.505602 2.188718 0.998566 28.233192 74.616824 0.713325 0.363821 -1.130126 0.001693 -0.041800 -0.022297 0.047406 0.041299 0.048233 -0.061316 0.048904 -0.015188 -0.105339 0.043366 0.061974 8.329111 7.340652 1.687696 -2.619504 9.029861 -1.744787 8.616819 0.014747 297 O 17.996866 0.763173 4.465220 -0.546106 27.195290 0.41562051E+03 0.93319341E+04 7.002281 6.152782 0.711874 2.291920 0.998873 26.258209 65.855934 0.798645 0.341568 -1.157787 -0.020721 -0.006118 -0.002267 0.021723 0.029168 -0.039287 0.028855 -0.006159 -0.046901 -0.067273 0.028592 0.038681 7.669953 12.032148 -0.154202 -0.108660 5.231901 -0.503514 5.745810 -0.000254 298 O 17.132456 19.116317 6.134732 -0.694488 41.487474 0.65278667E+03 0.16533168E+05 9.598498 7.963310 0.346856 2.113276 0.998716 30.360644 82.898673 0.663856 0.364290 -1.130692 -0.039823 0.038673 -0.111460 0.124518 -0.011338 -0.000784 0.067918 -0.158193 0.005672 -0.081152 -0.037281 0.118433 11.197260 12.584108 -3.676708 4.824677 9.667817 -3.465528 11.339855 -0.006512 299 O 15.173905 3.210389 1.360929 -0.549228 32.896818 0.49241317E+03 0.11582404E+05 8.163005 6.817128 0.503976 2.205455 0.998110 27.561129 71.706509 0.735754 0.353920 -1.142840 -0.031405 -0.001935 -0.003925 0.031708 0.041262 -0.048642 -0.001608 0.010889 0.039521 -0.063493 -0.003002 0.066495 9.569720 8.146529 1.749280 -3.001959 8.540591 -4.578745 12.022038 0.022500 300 O 10.955037 0.749545 5.422618 -0.698717 44.067899 0.69964644E+03 0.18008314E+05 9.967024 8.232570 0.267508 2.083623 0.998388 30.678439 84.117279 0.655071 0.363265 -1.132837 0.121844 -0.012805 0.024900 0.125020 0.005528 0.026748 0.078306 -0.123401 -0.081670 -0.082744 -0.036766 0.119510 11.678322 20.213532 0.329666 -2.010713 7.544521 -0.069081 7.276912 -0.006515 301 O 12.271122 19.137732 6.838934 -0.554192 27.838713 0.44511044E+03 0.10187325E+05 7.161590 6.422901 0.652328 2.261355 0.998928 26.897978 68.559308 0.769995 0.347557 -1.150446 0.007129 0.014509 -0.015401 0.022328 0.013019 0.004266 -0.005248 -0.081426 0.114825 -0.062133 0.022343 0.039790 7.653198 7.950062 1.091864 -1.780862 6.569493 -2.255589 8.440039 0.000119 302 O 13.008985 3.338882 1.690612 -0.554345 30.358375 0.49060788E+03 0.11578913E+05 7.754666 6.899182 0.505608 2.188720 0.998566 28.233297 74.617507 0.713314 0.363825 -1.130123 0.041801 0.001694 -0.022299 0.047407 -0.041300 0.061318 0.048235 -0.048912 -0.015181 -0.105344 0.043366 0.061978 8.329248 9.029991 -1.687717 1.744813 7.340774 -2.619569 8.616979 0.014713 303 O 11.206184 8.971177 4.465220 -0.546106 27.195300 0.41562065E+03 0.93319380E+04 7.002283 6.152783 0.711873 2.291919 0.998873 26.258212 65.855946 0.798645 0.341568 -1.157786 0.020721 0.006118 -0.002267 0.021723 0.029168 0.039287 -0.028855 -0.006159 -0.046901 -0.067273 0.028592 0.038681 7.669956 12.032155 -0.154203 0.108660 5.231902 0.503513 5.745811 -0.000254 304 O 12.070594 10.086733 6.134732 -0.694489 41.487423 0.65278585E+03 0.16533140E+05 9.598487 7.963302 0.346859 2.113276 0.998716 30.360649 82.898625 0.663857 0.364290 -1.130693 0.039823 -0.038674 -0.111460 0.124519 -0.011338 0.000784 -0.067918 -0.158193 0.005672 -0.081152 -0.037281 0.118433 11.197246 12.584088 -3.676701 -4.824671 9.667804 3.465525 11.339846 -0.006511 305 O 14.029145 6.523961 1.360929 -0.549228 32.896822 0.49241326E+03 0.11582407E+05 8.163003 6.817127 0.503976 2.205455 0.998110 27.561138 71.706526 0.735754 0.353919 -1.142840 0.031405 0.001935 -0.003926 0.031708 0.041263 0.048643 0.001607 0.010888 0.039521 -0.063494 -0.003001 0.066496 9.569718 8.146529 1.749280 3.001960 8.540590 4.578743 12.022035 0.022499 306 O 18.248013 8.984805 5.422618 -0.698717 44.067903 0.69964652E+03 0.18008318E+05 9.967025 8.232572 0.267507 2.083623 0.998388 30.678437 84.117286 0.655070 0.363265 -1.132837 -0.121844 0.012805 0.024900 0.125019 0.005528 -0.026748 -0.078306 -0.123401 -0.081670 -0.082744 -0.036766 0.119510 11.678323 20.213532 0.329668 2.010715 7.544523 0.069081 7.276913 -0.006515 307 O 16.931928 10.065318 6.838934 -0.554192 27.838667 0.44510954E+03 0.10187299E+05 7.161580 6.422892 0.652328 2.261355 0.998928 26.897970 68.559254 0.769996 0.347557 -1.150447 -0.007129 -0.014508 -0.015401 0.022328 0.013019 -0.004266 0.005248 -0.081426 0.114825 -0.062133 0.022343 0.039790 7.653186 7.950045 1.091861 1.780857 6.569485 2.255585 8.440027 0.000119 308 O 16.194065 6.395468 1.690612 -0.554346 30.358392 0.49060822E+03 0.11578923E+05 7.754667 6.899183 0.505607 2.188720 0.998566 28.233313 74.617549 0.713314 0.363824 -1.130123 -0.041802 -0.001694 -0.022299 0.047408 -0.041301 -0.061319 -0.048236 -0.048912 -0.015181 -0.105345 0.043367 0.061978 8.329249 9.029992 -1.687717 -1.744812 7.340774 2.619569 8.616980 0.014712 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 2.170461 The total net atomic charge of the unit cell is -0.000011 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= 1196788 The rms potential error without charges in kcal/mol is= 13.61115 The rms potential error with partial charges in kcal/mol is= 2.37833 The RRMSE value at monopole order= 0.17473 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.36789 The RRMSE value at monopole order with cloud penetration is= 0.17397 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.02712 The RRMSE value at dipole order= 0.07546 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.00734 The RRMSE value at dipole order with cloud penetration= 0.07401 ****************************************************** 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.