252 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 16.279200 0.000000 0.000000 }, { 0.000000 16.279200 0.000000 }, { 0.000000 0.000000 16.279200 }] H 6.827496 3.999799 9.650310 0.114866 H 1.312104 4.139801 9.650310 0.114866 H 1.312104 3.999799 14.768490 0.114866 H 6.827496 4.139801 14.768490 0.114866 H 9.650310 6.827496 3.999799 0.114866 H 9.650310 1.312104 4.139801 0.114866 H 14.768490 1.312104 3.999799 0.114866 H 14.768490 6.827496 4.139801 0.114866 H 3.999799 9.650310 6.827496 0.114866 H 4.139801 9.650310 1.312104 0.114866 H 3.999799 14.768490 1.312104 0.114866 H 4.139801 14.768490 6.827496 0.114866 H 12.139399 14.967096 6.628890 0.114866 H 12.279401 9.451704 6.628890 0.114866 H 12.139399 9.451704 1.510710 0.114866 H 12.279401 14.967096 1.510710 0.114866 H 14.967096 1.510710 12.279401 0.114866 H 9.451704 1.510710 12.139399 0.114866 H 9.451704 6.628890 12.279401 0.114866 H 14.967096 6.628890 12.139399 0.114866 H 1.510710 12.139399 9.451704 0.114866 H 1.510710 12.279401 14.967096 0.114866 H 6.628890 12.139399 14.967096 0.114866 H 6.628890 12.279401 9.451704 0.114866 H 9.451704 12.279401 6.628890 0.114867 H 14.967096 12.139399 6.628890 0.114867 H 14.967096 12.279401 1.510710 0.114867 H 9.451704 12.139399 1.510710 0.114867 H 6.628890 9.451704 12.279401 0.114867 H 6.628890 14.967096 12.139399 0.114867 H 1.510710 14.967096 12.279401 0.114867 H 1.510710 9.451704 12.139399 0.114867 H 12.279401 6.628890 9.451704 0.114867 H 12.139399 6.628890 14.967096 0.114867 H 12.279401 1.510710 14.967096 0.114867 H 12.139399 1.510710 9.451704 0.114867 H 4.139801 1.312104 9.650310 0.114867 H 3.999799 6.827496 9.650310 0.114867 H 4.139801 6.827496 14.768490 0.114867 H 3.999799 1.312104 14.768490 0.114867 H 1.312104 14.768490 3.999799 0.114867 H 6.827496 14.768490 4.139801 0.114867 H 6.827496 9.650310 3.999799 0.114867 H 1.312104 9.650310 4.139801 0.114867 H 14.768490 4.139801 6.827496 0.114867 H 14.768490 3.999799 1.312104 0.114867 H 9.650310 4.139801 1.312104 0.114867 H 9.650310 3.999799 6.827496 0.114867 H 5.065436 5.065436 8.604534 0.126731 H 3.074164 3.074164 8.604534 0.126732 H 3.074164 5.065436 15.814266 0.126731 H 5.065436 3.074164 15.814266 0.126732 H 8.604534 5.065436 5.065436 0.126732 H 8.604534 3.074164 3.074164 0.126733 H 15.814266 3.074164 5.065436 0.126732 H 15.814266 5.065436 3.074164 0.126733 H 5.065436 8.604534 5.065436 0.126732 H 3.074164 8.604534 3.074164 0.126733 H 5.065436 15.814266 3.074164 0.126732 H 3.074164 15.814266 5.065436 0.126733 H 13.205036 13.205036 7.674666 0.126731 H 11.213764 11.213764 7.674666 0.126732 H 13.205036 11.213764 0.464934 0.126731 H 11.213764 13.205036 0.464934 0.126732 H 13.205036 0.464934 11.213764 0.126732 H 11.213764 0.464934 13.205036 0.126733 H 11.213764 7.674666 11.213764 0.126732 H 13.205036 7.674666 13.205036 0.126733 H 0.464934 13.205036 11.213764 0.126732 H 0.464934 11.213764 13.205036 0.126733 H 7.674666 13.205036 13.205036 0.126732 H 7.674666 11.213764 11.213764 0.126733 Pd 8.139600 4.069800 12.209400 0.440011 Pd 0.000000 4.069800 12.209400 0.440011 Pd 12.209400 8.139600 4.069800 0.440011 Pd 12.209400 0.000000 4.069800 0.440011 Pd 4.069800 12.209400 8.139600 0.440011 Pd 4.069800 12.209400 0.000000 0.440011 Pd 8.139600 12.209400 4.069800 0.440010 Pd 0.000000 12.209400 4.069800 0.440011 Pd 4.069800 8.139600 12.209400 0.440010 Pd 4.069800 0.000000 12.209400 0.440011 Pd 12.209400 4.069800 8.139600 0.440010 Pd 12.209400 4.069800 0.000000 0.440011 C 6.390074 4.726340 10.078616 0.121447 C 1.749526 3.413260 10.078616 0.121447 C 1.749526 4.726340 14.340184 0.121447 C 6.390074 3.413260 14.340184 0.121447 C 10.078616 6.390074 4.726340 0.121447 C 10.078616 1.749526 3.413260 0.121447 C 14.340184 1.749526 4.726340 0.121447 C 14.340184 6.390074 3.413260 0.121447 C 4.726340 10.078616 6.390074 0.121447 C 3.413260 10.078616 1.749526 0.121448 C 4.726340 14.340184 1.749526 0.121447 C 3.413260 14.340184 6.390074 0.121448 C 12.865940 14.529674 6.200584 0.121447 C 11.552860 9.889126 6.200584 0.121448 C 12.865940 9.889126 1.939016 0.121447 C 11.552860 14.529674 1.939016 0.121448 C 14.529674 1.939016 11.552860 0.121447 C 9.889126 1.939016 12.865940 0.121448 C 9.889126 6.200584 11.552860 0.121447 C 14.529674 6.200584 12.865940 0.121448 C 1.939016 12.865940 9.889126 0.121448 C 1.939016 11.552860 14.529674 0.121448 C 6.200584 12.865940 14.529674 0.121448 C 6.200584 11.552860 9.889126 0.121448 C 9.889126 11.552860 6.200584 0.121447 C 14.529674 12.865940 6.200584 0.121447 C 14.529674 11.552860 1.939016 0.121447 C 9.889126 12.865940 1.939016 0.121447 C 6.200584 9.889126 11.552860 0.121447 C 6.200584 14.529674 12.865940 0.121447 C 1.939016 14.529674 11.552860 0.121447 C 1.939016 9.889126 12.865940 0.121447 C 11.552860 6.200584 9.889126 0.121447 C 12.865940 6.200584 14.529674 0.121447 C 11.552860 1.939016 14.529674 0.121447 C 12.865940 1.939016 9.889126 0.121447 C 3.413260 1.749526 10.078616 0.121447 C 4.726340 6.390074 10.078616 0.121447 C 3.413260 6.390074 14.340184 0.121447 C 4.726340 1.749526 14.340184 0.121447 C 1.749526 14.340184 4.726340 0.121447 C 6.390074 14.340184 3.413260 0.121447 C 6.390074 10.078616 4.726340 0.121447 C 1.749526 10.078616 3.413260 0.121447 C 14.340184 3.413260 6.390074 0.121447 C 14.340184 4.726340 1.749526 0.121447 C 10.078616 3.413260 1.749526 0.121447 C 10.078616 4.726340 6.390074 0.121447 C 6.176980 6.176980 11.920770 0.567432 C 5.353252 5.353252 9.462936 -0.245693 C 1.962620 1.962620 11.920770 0.567432 C 2.786348 2.786348 9.462936 -0.245694 C 1.962620 6.176980 12.498030 0.567432 C 2.786348 5.353252 14.955864 -0.245693 C 6.176980 1.962620 12.498030 0.567432 C 5.353252 2.786348 14.955864 -0.245694 C 11.920770 6.176980 6.176980 0.567432 C 9.462936 5.353252 5.353252 -0.245693 C 11.920770 1.962620 1.962620 0.567432 C 9.462936 2.786348 2.786348 -0.245694 C 12.498030 1.962620 6.176980 0.567432 C 14.955864 2.786348 5.353252 -0.245693 C 12.498030 6.176980 1.962620 0.567432 C 14.955864 5.353252 2.786348 -0.245694 C 6.176980 11.920770 6.176980 0.567432 C 5.353252 9.462936 5.353252 -0.245693 C 1.962620 11.920770 1.962620 0.567432 C 2.786348 9.462936 2.786348 -0.245694 C 6.176980 12.498030 1.962620 0.567432 C 5.353252 14.955864 2.786348 -0.245693 C 1.962620 12.498030 6.176980 0.567432 C 2.786348 14.955864 5.353252 -0.245694 C 14.316580 14.316580 4.358430 0.567432 C 13.492852 13.492852 6.816264 -0.245693 C 10.102220 10.102220 4.358430 0.567432 C 10.925948 10.925948 6.816264 -0.245694 C 14.316580 10.102220 3.781170 0.567432 C 13.492852 10.925948 1.323336 -0.245693 C 10.102220 14.316580 3.781170 0.567432 C 10.925948 13.492852 1.323336 -0.245694 C 14.316580 3.781170 10.102220 0.567432 C 13.492852 1.323336 10.925948 -0.245693 C 10.102220 3.781170 14.316580 0.567432 C 10.925948 1.323336 13.492852 -0.245694 C 10.102220 4.358430 10.102220 0.567432 C 10.925948 6.816264 10.925948 -0.245693 C 14.316580 4.358430 14.316580 0.567432 C 13.492852 6.816264 13.492852 -0.245694 C 3.781170 14.316580 10.102220 0.567432 C 1.323336 13.492852 10.925948 -0.245693 C 3.781170 10.102220 14.316580 0.567432 C 1.323336 10.925948 13.492852 -0.245694 C 4.358430 14.316580 14.316580 0.567432 C 6.816264 13.492852 13.492852 -0.245693 C 4.358430 10.102220 10.102220 0.567432 C 6.816264 10.925948 10.925948 -0.245694 N 6.806171 5.137878 11.305090 -0.280687 N 1.333429 3.001722 11.305090 -0.280687 N 1.333429 5.137878 13.113710 -0.280687 N 6.806171 3.001722 13.113710 -0.280687 N 11.305090 6.806171 5.137878 -0.280687 N 11.305090 1.333429 3.001722 -0.280687 N 13.113710 1.333429 5.137878 -0.280687 N 13.113710 6.806171 3.001722 -0.280687 N 5.137878 11.305090 6.806171 -0.280687 N 3.001722 11.305090 1.333429 -0.280687 N 5.137878 13.113710 1.333429 -0.280687 N 3.001722 13.113710 6.806171 -0.280687 N 13.277478 14.945771 4.974110 -0.280687 N 11.141322 9.473029 4.974110 -0.280687 N 13.277478 9.473029 3.165490 -0.280687 N 11.141322 14.945771 3.165490 -0.280687 N 14.945771 3.165490 11.141322 -0.280687 N 9.473029 3.165490 13.277478 -0.280687 N 9.473029 4.974110 11.141322 -0.280687 N 14.945771 4.974110 13.277478 -0.280687 N 3.165490 13.277478 9.473029 -0.280687 N 3.165490 11.141322 14.945771 -0.280687 N 4.974110 13.277478 14.945771 -0.280687 N 4.974110 11.141322 9.473029 -0.280687 N 9.473029 11.141322 4.974110 -0.280687 N 14.945771 13.277478 4.974110 -0.280687 N 14.945771 11.141322 3.165490 -0.280687 N 9.473029 13.277478 3.165490 -0.280687 N 4.974110 9.473029 11.141322 -0.280687 N 4.974110 14.945771 13.277478 -0.280687 N 3.165490 14.945771 11.141322 -0.280687 N 3.165490 9.473029 13.277478 -0.280687 N 11.141322 4.974110 9.473029 -0.280687 N 13.277478 4.974110 14.945771 -0.280687 N 11.141322 3.165490 14.945771 -0.280687 N 13.277478 3.165490 9.473029 -0.280687 N 3.001722 1.333429 11.305090 -0.280687 N 5.137878 6.806171 11.305090 -0.280687 N 3.001722 6.806171 13.113710 -0.280687 N 5.137878 1.333429 13.113710 -0.280687 N 1.333429 13.113710 5.137878 -0.280687 N 6.806171 13.113710 3.001722 -0.280687 N 6.806171 11.305090 5.137878 -0.280687 N 1.333429 11.305090 3.001722 -0.280687 N 13.113710 3.001722 6.806171 -0.280687 N 13.113710 5.137878 1.333429 -0.280687 N 11.305090 3.001722 1.333429 -0.280687 N 11.305090 5.137878 6.806171 -0.280687 O 6.555634 6.555634 13.050221 -0.579730 O 1.583966 1.583966 13.050221 -0.579730 O 1.583966 6.555634 11.368579 -0.579730 O 6.555634 1.583966 11.368579 -0.579730 O 13.050221 6.555634 6.555634 -0.579730 O 13.050221 1.583966 1.583966 -0.579730 O 11.368579 1.583966 6.555634 -0.579730 O 11.368579 6.555634 1.583966 -0.579730 O 6.555634 13.050221 6.555634 -0.579730 O 1.583966 13.050221 1.583966 -0.579730 O 6.555634 11.368579 1.583966 -0.579730 O 1.583966 11.368579 6.555634 -0.579730 O 14.695234 14.695234 3.228979 -0.579730 O 9.723566 9.723566 3.228979 -0.579730 O 14.695234 9.723566 4.910621 -0.579730 O 9.723566 14.695234 4.910621 -0.579730 O 14.695234 4.910621 9.723566 -0.579730 O 9.723566 4.910621 14.695234 -0.579730 O 9.723566 3.228979 9.723566 -0.579730 O 14.695234 3.228979 14.695234 -0.579730 O 4.910621 14.695234 9.723566 -0.579730 O 4.910621 9.723566 14.695234 -0.579730 O 3.228979 14.695234 14.695234 -0.579730 O 3.228979 9.723566 9.723566 -0.579730 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 H 6.827496 3.999799 9.650310 0.114866 1.269693 0.95226038E+01 0.96601240E+02 1.871389 1.756387 -1.083105 2.374396 0.996772 3.428761 9.420196 0.497008 1.214831 -0.725991 0.019364 -0.041763 -0.028804 0.054302 -0.005475 0.001049 0.018498 -0.009281 0.019103 -0.017254 -0.005583 0.022837 1.916557 1.945266 -0.438019 -0.240144 2.101052 0.301164 1.703353 -0.000003 2 H 1.312104 4.139801 9.650310 0.114866 1.269693 0.95226017E+01 0.96601209E+02 1.871388 1.756387 -1.083105 2.374396 0.996772 3.428761 9.420194 0.497008 1.214831 -0.725991 -0.019364 0.041763 -0.028804 0.054302 -0.005475 -0.001049 -0.018498 -0.009281 0.019103 -0.017254 -0.005583 0.022837 1.916556 1.945265 -0.438019 0.240143 2.101052 -0.301164 1.703352 -0.000003 3 H 1.312104 3.999799 14.768490 0.114866 1.269693 0.95226006E+01 0.96601197E+02 1.871388 1.756387 -1.083104 2.374396 0.996772 3.428761 9.420195 0.497008 1.214831 -0.725991 -0.019364 -0.041763 0.028804 0.054302 0.005475 0.001049 -0.018498 -0.009281 0.019103 -0.017254 -0.005583 0.022837 1.916556 1.945265 0.438019 -0.240143 2.101052 -0.301164 1.703352 -0.000003 4 H 6.827496 4.139801 14.768490 0.114866 1.269693 0.95226003E+01 0.96601191E+02 1.871388 1.756386 -1.083104 2.374396 0.996772 3.428761 9.420194 0.497008 1.214831 -0.725991 0.019364 0.041763 0.028804 0.054302 0.005475 -0.001049 0.018498 -0.009281 0.019103 -0.017254 -0.005583 0.022837 1.916556 1.945265 0.438018 0.240143 2.101051 0.301164 1.703352 -0.000003 5 H 9.650310 6.827496 3.999799 0.114866 1.269693 0.95226038E+01 0.96601240E+02 1.871389 1.756387 -1.083105 2.374396 0.996772 3.428761 9.420196 0.497008 1.214831 -0.725991 -0.028804 0.019364 -0.041763 0.054302 0.001049 0.018498 -0.005475 0.014192 0.004370 -0.017254 -0.005583 0.022837 1.916557 1.703353 -0.240144 0.301164 1.945266 -0.438019 2.101052 -0.000003 6 H 9.650310 1.312104 4.139801 0.114866 1.269693 0.95226006E+01 0.96601198E+02 1.871388 1.756387 -1.083104 2.374396 0.996772 3.428761 9.420195 0.497008 1.214831 -0.725991 -0.028804 -0.019364 0.041763 0.054302 -0.001049 -0.018498 -0.005475 0.014192 0.004370 -0.017254 -0.005583 0.022837 1.916556 1.703352 0.240143 -0.301164 1.945265 -0.438019 2.101052 -0.000003 7 H 14.768490 1.312104 3.999799 0.114866 1.269693 0.95226062E+01 0.96601268E+02 1.871389 1.756387 -1.083105 2.374396 0.996772 3.428762 9.420198 0.497008 1.214831 -0.725991 0.028804 -0.019364 -0.041763 0.054302 0.001049 -0.018498 0.005475 0.014192 0.004370 -0.017254 -0.005583 0.022837 1.916557 1.703353 -0.240144 -0.301164 1.945266 0.438019 2.101052 -0.000003 8 H 14.768490 6.827496 4.139801 0.114866 1.269693 0.95226062E+01 0.96601268E+02 1.871389 1.756387 -1.083104 2.374396 0.996772 3.428762 9.420198 0.497008 1.214831 -0.725991 0.028804 0.019364 0.041763 0.054302 -0.001049 0.018498 0.005475 0.014192 0.004370 -0.017254 -0.005583 0.022837 1.916557 1.703353 0.240144 0.301164 1.945266 0.438019 2.101052 -0.000003 9 H 3.999799 9.650310 6.827496 0.114866 1.269693 0.95226017E+01 0.96601208E+02 1.871388 1.756387 -1.083104 2.374396 0.996772 3.428761 9.420194 0.497008 1.214831 -0.725991 -0.041763 -0.028804 0.019364 0.054302 0.018498 -0.005475 0.001049 -0.004911 -0.023473 -0.017254 -0.005583 0.022837 1.916556 2.101052 0.301164 -0.438018 1.703352 -0.240143 1.945265 -0.000003 10 H 4.139801 9.650310 1.312104 0.114866 1.269694 0.95226073E+01 0.96601279E+02 1.871389 1.756387 -1.083105 2.374396 0.996772 3.428762 9.420197 0.497008 1.214831 -0.725991 0.041763 -0.028804 -0.019364 0.054302 -0.018498 -0.005475 -0.001049 -0.004911 -0.023473 -0.017254 -0.005583 0.022837 1.916557 2.101052 -0.301164 -0.438019 1.703353 0.240144 1.945265 -0.000003 11 H 3.999799 14.768490 1.312104 0.114866 1.269693 0.95226006E+01 0.96601197E+02 1.871388 1.756387 -1.083104 2.374396 0.996772 3.428761 9.420195 0.497008 1.214831 -0.725991 -0.041763 0.028804 -0.019364 0.054302 -0.018498 0.005475 0.001049 -0.004911 -0.023473 -0.017254 -0.005583 0.022837 1.916556 2.101052 -0.301164 0.438019 1.703352 -0.240143 1.945265 -0.000003 12 H 4.139801 14.768490 6.827496 0.114866 1.269693 0.95226024E+01 0.96601223E+02 1.871389 1.756387 -1.083104 2.374396 0.996772 3.428761 9.420196 0.497008 1.214831 -0.725991 0.041763 0.028804 0.019364 0.054302 0.018498 0.005475 -0.001049 -0.004911 -0.023473 -0.017254 -0.005583 0.022837 1.916557 2.101052 0.301164 0.438019 1.703353 0.240144 1.945266 -0.000003 13 H 12.139399 14.967096 6.628890 0.114866 1.269693 0.95226032E+01 0.96601226E+02 1.871388 1.756387 -1.083105 2.374396 0.996772 3.428761 9.420194 0.497008 1.214831 -0.725991 -0.041763 0.019364 0.028804 0.054302 -0.005475 -0.018498 -0.001049 0.009281 0.019103 -0.017254 -0.005583 0.022837 1.916556 2.101052 -0.438019 -0.301164 1.945265 0.240143 1.703352 -0.000003 14 H 12.279401 9.451704 6.628890 0.114866 1.269694 0.95226084E+01 0.96601300E+02 1.871389 1.756388 -1.083105 2.374396 0.996772 3.428762 9.420200 0.497008 1.214832 -0.725991 0.041763 -0.019364 0.028804 0.054302 -0.005475 0.018498 0.001049 0.009281 0.019103 -0.017254 -0.005583 0.022837 1.916558 2.101053 -0.438019 0.301164 1.945266 -0.240144 1.703353 -0.000003 15 H 12.139399 9.451704 1.510710 0.114866 1.269693 0.95226038E+01 0.96601240E+02 1.871389 1.756387 -1.083105 2.374396 0.996772 3.428761 9.420196 0.497008 1.214831 -0.725991 -0.041763 -0.019364 -0.028804 0.054302 0.005475 0.018498 -0.001049 0.009281 0.019103 -0.017254 -0.005583 0.022837 1.916557 2.101052 0.438019 0.301164 1.945266 0.240144 1.703353 -0.000003 16 H 12.279401 14.967096 1.510710 0.114866 1.269693 0.95226028E+01 0.96601230E+02 1.871389 1.756387 -1.083104 2.374396 0.996772 3.428761 9.420197 0.497008 1.214832 -0.725991 0.041763 0.019364 -0.028804 0.054302 0.005475 -0.018498 0.001049 0.009281 0.019103 -0.017254 -0.005583 0.022837 1.916557 2.101052 0.438019 -0.301164 1.945266 -0.240144 1.703353 -0.000003 17 H 14.967096 1.510710 12.279401 0.114866 1.269693 0.95226027E+01 0.96601230E+02 1.871389 1.756387 -1.083104 2.374396 0.996772 3.428761 9.420197 0.497008 1.214832 -0.725991 0.019364 -0.028804 0.041763 0.054302 0.001049 0.005475 -0.018498 -0.014192 0.004370 -0.017254 -0.005583 0.022837 1.916557 1.945266 -0.240144 0.438019 1.703353 -0.301164 2.101052 -0.000003 18 H 9.451704 1.510710 12.139399 0.114866 1.269693 0.95226020E+01 0.96601215E+02 1.871389 1.756387 -1.083105 2.374396 0.996772 3.428761 9.420195 0.497008 1.214831 -0.725991 -0.019364 -0.028804 -0.041763 0.054302 -0.001049 0.005475 0.018498 -0.014192 0.004370 -0.017254 -0.005583 0.022837 1.916557 1.945265 0.240144 0.438019 1.703353 0.301164 2.101052 -0.000003 19 H 9.451704 6.628890 12.279401 0.114866 1.269693 0.95226035E+01 0.96601233E+02 1.871389 1.756387 -1.083105 2.374396 0.996772 3.428761 9.420195 0.497008 1.214831 -0.725991 -0.019364 0.028804 0.041763 0.054302 0.001049 -0.005475 0.018498 -0.014192 0.004370 -0.017254 -0.005583 0.022837 1.916557 1.945265 -0.240144 -0.438019 1.703353 0.301164 2.101052 -0.000003 20 H 14.967096 6.628890 12.139399 0.114866 1.269693 0.95226006E+01 0.96601198E+02 1.871388 1.756387 -1.083104 2.374396 0.996772 3.428761 9.420195 0.497008 1.214831 -0.725991 0.019364 0.028804 -0.041763 0.054302 -0.001049 -0.005475 -0.018498 -0.014192 0.004370 -0.017254 -0.005583 0.022837 1.916556 1.945265 0.240144 -0.438019 1.703352 -0.301164 2.101052 -0.000003 21 H 1.510710 12.139399 9.451704 0.114866 1.269693 0.95226046E+01 0.96601255E+02 1.871389 1.756388 -1.083105 2.374396 0.996772 3.428761 9.420198 0.497007 1.214832 -0.725991 -0.028804 -0.041763 -0.019364 0.054302 0.018498 -0.001049 0.005475 0.004911 -0.023473 -0.017254 -0.005583 0.022837 1.916558 1.703353 0.301164 0.240144 2.101053 0.438019 1.945266 -0.000003 22 H 1.510710 12.279401 14.967096 0.114866 1.269693 0.95226010E+01 0.96601205E+02 1.871389 1.756387 -1.083104 2.374396 0.996772 3.428761 9.420196 0.497008 1.214831 -0.725991 -0.028804 0.041763 0.019364 0.054302 -0.018498 0.001049 0.005475 0.004911 -0.023473 -0.017254 -0.005583 0.022837 1.916557 1.703353 -0.301164 -0.240144 2.101052 0.438019 1.945265 -0.000003 23 H 6.628890 12.139399 14.967096 0.114866 1.269693 0.95225982E+01 0.96601170E+02 1.871388 1.756387 -1.083104 2.374396 0.996772 3.428760 9.420193 0.497008 1.214832 -0.725991 0.028804 -0.041763 0.019364 0.054302 -0.018498 -0.001049 -0.005475 0.004911 -0.023473 -0.017254 -0.005583 0.022837 1.916557 1.703353 -0.301164 0.240144 2.101052 -0.438019 1.945265 -0.000003 24 H 6.628890 12.279401 9.451704 0.114866 1.269692 0.95225975E+01 0.96601157E+02 1.871388 1.756386 -1.083104 2.374396 0.996772 3.428760 9.420191 0.497008 1.214831 -0.725991 0.028804 0.041763 -0.019364 0.054302 0.018498 0.001049 -0.005475 0.004911 -0.023473 -0.017254 -0.005583 0.022837 1.916556 1.703352 0.301164 -0.240143 2.101051 -0.438018 1.945265 -0.000003 25 H 9.451704 12.279401 6.628890 0.114867 1.269691 0.95225877E+01 0.96601026E+02 1.871386 1.756385 -1.083103 2.374397 0.996772 3.428759 9.420185 0.497008 1.214830 -0.725991 -0.019364 0.041763 0.028804 0.054302 -0.005475 0.001049 0.018498 -0.009281 0.019103 -0.017254 -0.005583 0.022837 1.916554 1.945263 -0.438018 -0.240143 2.101049 0.301163 1.703350 -0.000003 26 H 14.967096 12.139399 6.628890 0.114867 1.269692 0.95225947E+01 0.96601124E+02 1.871388 1.756386 -1.083104 2.374396 0.996772 3.428760 9.420192 0.497008 1.214831 -0.725991 0.019364 -0.041763 0.028804 0.054302 -0.005475 -0.001049 -0.018498 -0.009281 0.019103 -0.017254 -0.005583 0.022837 1.916556 1.945264 -0.438018 0.240143 2.101051 -0.301163 1.703352 -0.000003 27 H 14.967096 12.279401 1.510710 0.114867 1.269692 0.95225929E+01 0.96601099E+02 1.871387 1.756386 -1.083104 2.374397 0.996772 3.428760 9.420191 0.497008 1.214831 -0.725991 0.019364 0.041763 -0.028804 0.054302 0.005475 0.001049 -0.018498 -0.009281 0.019103 -0.017254 -0.005583 0.022837 1.916555 1.945264 0.438018 -0.240143 2.101050 -0.301163 1.703351 -0.000003 28 H 9.451704 12.139399 1.510710 0.114867 1.269691 0.95225888E+01 0.96601047E+02 1.871387 1.756385 -1.083104 2.374397 0.996772 3.428759 9.420188 0.497008 1.214831 -0.725991 -0.019364 -0.041763 -0.028804 0.054302 0.005475 -0.001049 0.018498 -0.009281 0.019103 -0.017254 -0.005583 0.022837 1.916555 1.945264 0.438018 0.240143 2.101050 0.301163 1.703351 -0.000003 29 H 6.628890 9.451704 12.279401 0.114867 1.269691 0.95225888E+01 0.96601047E+02 1.871387 1.756385 -1.083103 2.374397 0.996772 3.428759 9.420188 0.497008 1.214831 -0.725991 0.028804 -0.019364 0.041763 0.054302 0.001049 0.018498 -0.005475 0.014192 0.004370 -0.017254 -0.005583 0.022837 1.916555 1.703351 -0.240143 0.301163 1.945264 -0.438018 2.101050 -0.000003 30 H 6.628890 14.967096 12.139399 0.114867 1.269692 0.95225944E+01 0.96601117E+02 1.871387 1.756386 -1.083104 2.374396 0.996772 3.428760 9.420191 0.497008 1.214831 -0.725991 0.028804 0.019364 -0.041763 0.054302 -0.001049 -0.018498 -0.005475 0.014192 0.004370 -0.017254 -0.005583 0.022837 1.916555 1.703352 0.240143 -0.301163 1.945264 -0.438018 2.101050 -0.000003 31 H 1.510710 14.967096 12.279401 0.114867 1.269692 0.95225929E+01 0.96601099E+02 1.871387 1.756386 -1.083104 2.374397 0.996772 3.428760 9.420191 0.497008 1.214831 -0.725991 -0.028804 0.019364 0.041763 0.054302 0.001049 -0.018498 0.005475 0.014192 0.004370 -0.017254 -0.005583 0.022837 1.916555 1.703351 -0.240143 -0.301163 1.945264 0.438018 2.101050 -0.000003 32 H 1.510710 9.451704 12.139399 0.114867 1.269692 0.95225933E+01 0.96601107E+02 1.871387 1.756386 -1.083103 2.374397 0.996772 3.428760 9.420192 0.497008 1.214831 -0.725991 -0.028804 -0.019364 -0.041763 0.054302 -0.001049 0.018498 0.005475 0.014192 0.004370 -0.017254 -0.005583 0.022837 1.916555 1.703352 0.240143 0.301163 1.945264 0.438018 2.101051 -0.000003 33 H 12.279401 6.628890 9.451704 0.114867 1.269692 0.95225898E+01 0.96601068E+02 1.871388 1.756386 -1.083103 2.374397 0.996772 3.428759 9.420191 0.497008 1.214832 -0.725991 0.041763 0.028804 -0.019364 0.054302 0.018498 -0.005475 0.001049 -0.004911 -0.023473 -0.017254 -0.005583 0.022837 1.916556 2.101051 0.301163 -0.438018 1.703352 -0.240143 1.945264 -0.000003 34 H 12.139399 6.628890 14.967096 0.114867 1.269692 0.95225905E+01 0.96601072E+02 1.871387 1.756386 -1.083104 2.374397 0.996772 3.428759 9.420189 0.497008 1.214831 -0.725991 -0.041763 0.028804 0.019364 0.054302 -0.018498 -0.005475 -0.001049 -0.004911 -0.023473 -0.017254 -0.005583 0.022837 1.916555 2.101050 -0.301163 -0.438018 1.703352 0.240143 1.945264 -0.000003 35 H 12.279401 1.510710 14.967096 0.114867 1.269692 0.95225951E+01 0.96601131E+02 1.871388 1.756386 -1.083104 2.374396 0.996772 3.428760 9.420193 0.497008 1.214831 -0.725991 0.041763 -0.028804 0.019364 0.054302 -0.018498 0.005475 0.001049 -0.004911 -0.023473 -0.017254 -0.005583 0.022837 1.916556 2.101051 -0.301164 0.438018 1.703352 -0.240143 1.945265 -0.000003 36 H 12.139399 1.510710 9.451704 0.114867 1.269692 0.95225943E+01 0.96601117E+02 1.871387 1.756386 -1.083104 2.374396 0.996772 3.428760 9.420191 0.497008 1.214831 -0.725991 -0.041763 -0.028804 -0.019364 0.054302 0.018498 0.005475 -0.001049 -0.004911 -0.023473 -0.017254 -0.005583 0.022837 1.916555 2.101050 0.301163 0.438018 1.703352 0.240143 1.945264 -0.000003 37 H 4.139801 1.312104 9.650310 0.114867 1.269692 0.95225969E+01 0.96601157E+02 1.871388 1.756387 -1.083104 2.374396 0.996772 3.428760 9.420194 0.497008 1.214832 -0.725991 0.041763 -0.019364 -0.028804 0.054302 -0.005475 -0.018498 -0.001049 0.009281 0.019103 -0.017254 -0.005583 0.022837 1.916556 2.101052 -0.438018 -0.301164 1.945265 0.240143 1.703352 -0.000003 38 H 3.999799 6.827496 9.650310 0.114867 1.269692 0.95225940E+01 0.96601110E+02 1.871387 1.756386 -1.083104 2.374396 0.996772 3.428760 9.420190 0.497008 1.214831 -0.725991 -0.041763 0.019364 -0.028804 0.054302 -0.005475 0.018498 0.001049 0.009281 0.019103 -0.017254 -0.005583 0.022837 1.916555 2.101050 -0.438018 0.301163 1.945264 -0.240143 1.703351 -0.000003 39 H 4.139801 6.827496 14.768490 0.114867 1.269692 0.95225902E+01 0.96601065E+02 1.871387 1.756385 -1.083103 2.374397 0.996772 3.428759 9.420188 0.497008 1.214831 -0.725991 0.041763 0.019364 0.028804 0.054302 0.005475 0.018498 -0.001049 0.009281 0.019103 -0.017254 -0.005583 0.022837 1.916555 2.101050 0.438018 0.301163 1.945264 0.240143 1.703351 -0.000003 40 H 3.999799 1.312104 14.768490 0.114867 1.269692 0.95225909E+01 0.96601079E+02 1.871388 1.756386 -1.083103 2.374397 0.996772 3.428759 9.420190 0.497008 1.214832 -0.725991 -0.041763 -0.019364 0.028804 0.054302 0.005475 -0.018498 0.001049 0.009281 0.019103 -0.017254 -0.005583 0.022837 1.916556 2.101051 0.438018 -0.301163 1.945264 -0.240143 1.703352 -0.000003 41 H 1.312104 14.768490 3.999799 0.114867 1.269692 0.95225895E+01 0.96601062E+02 1.871387 1.756386 -1.083103 2.374397 0.996772 3.428759 9.420190 0.497008 1.214832 -0.725991 -0.019364 0.028804 -0.041763 0.054302 0.001049 0.005475 -0.018498 -0.014192 0.004370 -0.017254 -0.005583 0.022837 1.916555 1.945264 -0.240143 0.438018 1.703352 -0.301163 2.101051 -0.000003 42 H 6.827496 14.768490 4.139801 0.114867 1.269692 0.95225926E+01 0.96601092E+02 1.871387 1.756385 -1.083103 2.374397 0.996772 3.428760 9.420190 0.497008 1.214831 -0.725991 0.019364 0.028804 0.041763 0.054302 -0.001049 0.005475 0.018498 -0.014192 0.004370 -0.017254 -0.005583 0.022837 1.916555 1.945264 0.240143 0.438018 1.703351 0.301163 2.101050 -0.000003 43 H 6.827496 9.650310 3.999799 0.114867 1.269691 0.95225888E+01 0.96601047E+02 1.871387 1.756385 -1.083103 2.374397 0.996772 3.428759 9.420188 0.497008 1.214831 -0.725991 0.019364 -0.028804 -0.041763 0.054302 0.001049 -0.005475 0.018498 -0.014192 0.004370 -0.017254 -0.005583 0.022837 1.916555 1.945264 -0.240143 -0.438018 1.703351 0.301163 2.101050 -0.000003 44 H 1.312104 9.650310 4.139801 0.114867 1.269692 0.95225906E+01 0.96601072E+02 1.871387 1.756386 -1.083103 2.374397 0.996772 3.428759 9.420189 0.497008 1.214831 -0.725991 -0.019364 -0.028804 0.041763 0.054302 -0.001049 -0.005475 -0.018498 -0.014192 0.004370 -0.017254 -0.005583 0.022837 1.916555 1.945264 0.240143 -0.438018 1.703352 -0.301163 2.101050 -0.000003 45 H 14.768490 4.139801 6.827496 0.114867 1.269692 0.95225905E+01 0.96601072E+02 1.871387 1.756386 -1.083104 2.374396 0.996772 3.428759 9.420189 0.497008 1.214831 -0.725991 0.028804 0.041763 0.019364 0.054302 0.018498 -0.001049 0.005475 0.004911 -0.023473 -0.017254 -0.005583 0.022837 1.916555 1.703352 0.301163 0.240143 2.101050 0.438018 1.945264 -0.000003 46 H 14.768490 3.999799 1.312104 0.114867 1.269692 0.95225947E+01 0.96601124E+02 1.871388 1.756386 -1.083104 2.374396 0.996772 3.428760 9.420192 0.497008 1.214831 -0.725991 0.028804 -0.041763 -0.019364 0.054302 -0.018498 0.001049 0.005475 0.004911 -0.023473 -0.017254 -0.005583 0.022837 1.916556 1.703352 -0.301163 -0.240143 2.101051 0.438018 1.945264 -0.000003 47 H 9.650310 4.139801 1.312104 0.114867 1.269692 0.95225944E+01 0.96601118E+02 1.871387 1.756386 -1.083104 2.374396 0.996772 3.428760 9.420191 0.497008 1.214831 -0.725991 -0.028804 0.041763 -0.019364 0.054302 -0.018498 -0.001049 -0.005475 0.004911 -0.023473 -0.017254 -0.005583 0.022837 1.916555 1.703352 -0.301163 0.240143 2.101050 -0.438018 1.945264 -0.000003 48 H 9.650310 3.999799 6.827496 0.114867 1.269692 0.95225906E+01 0.96601072E+02 1.871387 1.756386 -1.083104 2.374396 0.996772 3.428759 9.420189 0.497008 1.214831 -0.725991 -0.028804 -0.041763 0.019364 0.054302 0.018498 0.001049 -0.005475 0.004911 -0.023473 -0.017254 -0.005583 0.022837 1.916555 1.703352 0.301163 -0.240143 2.101050 -0.438018 1.945264 -0.000003 49 H 5.065436 5.065436 8.604534 0.126731 1.133121 0.82276307E+01 0.79327712E+02 1.635060 1.555845 -0.879123 2.458470 0.999116 3.154967 8.065019 0.575793 1.103289 -0.754388 -0.011346 -0.011346 -0.029685 0.033744 -0.018830 0.012258 0.012258 0.000000 0.014834 -0.029922 0.013564 0.016358 1.645305 1.458796 0.092637 0.217538 1.458796 0.217538 2.018323 -0.000010 50 H 3.074164 3.074164 8.604534 0.126732 1.133120 0.82276177E+01 0.79327557E+02 1.635059 1.555844 -0.879121 2.458471 0.999116 3.154965 8.065013 0.575794 1.103289 -0.754388 0.011346 0.011346 -0.029685 0.033744 -0.018830 -0.012258 -0.012258 0.000000 0.014834 -0.029922 0.013564 0.016358 1.645304 1.458795 0.092637 -0.217538 1.458795 -0.217538 2.018321 -0.000010 51 H 3.074164 5.065436 15.814266 0.126731 1.133122 0.82276369E+01 0.79327788E+02 1.635061 1.555846 -0.879123 2.458470 0.999116 3.154968 8.065023 0.575793 1.103289 -0.754387 0.011346 -0.011346 0.029685 0.033744 0.018830 0.012258 -0.012258 -0.000000 0.014834 -0.029922 0.013564 0.016358 1.645306 1.458797 -0.092637 0.217538 1.458797 -0.217538 2.018324 -0.000010 52 H 5.065436 3.074164 15.814266 0.126732 1.133121 0.82276291E+01 0.79327702E+02 1.635061 1.555846 -0.879122 2.458471 0.999116 3.154966 8.065020 0.575793 1.103290 -0.754387 -0.011346 0.011346 0.029685 0.033744 0.018830 -0.012258 0.012258 -0.000000 0.014834 -0.029922 0.013564 0.016358 1.645306 1.458797 -0.092637 -0.217538 1.458797 0.217538 2.018324 -0.000010 53 H 8.604534 5.065436 5.065436 0.126732 1.133121 0.82276281E+01 0.79327688E+02 1.635060 1.555846 -0.879122 2.458471 0.999116 3.154966 8.065019 0.575793 1.103290 -0.754387 -0.029685 -0.011346 -0.011346 0.033744 0.012258 0.012258 -0.018830 0.007417 -0.007417 -0.029922 0.013564 0.016358 1.645306 2.018323 0.217538 0.217538 1.458797 0.092637 1.458797 -0.000010 54 H 8.604534 3.074164 3.074164 0.126733 1.133120 0.82276223E+01 0.79327621E+02 1.635060 1.555845 -0.879121 2.458472 0.999116 3.154965 8.065017 0.575793 1.103290 -0.754387 -0.029685 0.011346 0.011346 0.033744 -0.012258 -0.012258 -0.018830 0.007417 -0.007417 -0.029922 0.013564 0.016358 1.645305 2.018323 -0.217538 -0.217538 1.458796 0.092637 1.458796 -0.000010 55 H 15.814266 3.074164 5.065436 0.126732 1.133121 0.82276270E+01 0.79327673E+02 1.635060 1.555845 -0.879123 2.458471 0.999116 3.154966 8.065018 0.575793 1.103290 -0.754387 0.029685 0.011346 -0.011346 0.033744 0.012258 -0.012258 0.018830 0.007417 -0.007417 -0.029922 0.013564 0.016358 1.645305 2.018323 0.217538 -0.217538 1.458796 -0.092637 1.458796 -0.000010 56 H 15.814266 5.065436 3.074164 0.126733 1.133119 0.82276120E+01 0.79327488E+02 1.635058 1.555843 -0.879121 2.458472 0.999116 3.154964 8.065010 0.575794 1.103289 -0.754388 0.029685 -0.011346 0.011346 0.033744 -0.012258 0.012258 0.018830 0.007417 -0.007417 -0.029922 0.013564 0.016358 1.645303 2.018320 -0.217537 0.217537 1.458795 -0.092636 1.458795 -0.000010 57 H 5.065436 8.604534 5.065436 0.126732 1.133120 0.82276188E+01 0.79327570E+02 1.635059 1.555844 -0.879122 2.458471 0.999116 3.154965 8.065013 0.575793 1.103289 -0.754388 -0.011346 -0.029685 -0.011346 0.033744 0.012258 -0.018830 0.012258 -0.007417 -0.007417 -0.029922 0.013564 0.016358 1.645304 1.458795 0.217538 0.092637 2.018321 0.217538 1.458795 -0.000010 58 H 3.074164 8.604534 3.074164 0.126733 1.133118 0.82276026E+01 0.79327372E+02 1.635057 1.555842 -0.879120 2.458472 0.999116 3.154963 8.065005 0.575794 1.103289 -0.754388 0.011346 -0.029685 0.011346 0.033744 -0.012258 -0.018830 -0.012258 -0.007417 -0.007417 -0.029921 0.013564 0.016358 1.645302 1.458794 -0.217537 0.092636 2.018318 -0.217537 1.458794 -0.000010 59 H 5.065436 15.814266 3.074164 0.126732 1.133121 0.82276310E+01 0.79327723E+02 1.635061 1.555846 -0.879122 2.458471 0.999116 3.154967 8.065022 0.575793 1.103290 -0.754387 -0.011346 0.029685 0.011346 0.033744 -0.012258 0.018830 0.012258 -0.007417 -0.007417 -0.029922 0.013564 0.016358 1.645306 1.458797 -0.217538 -0.092637 2.018324 0.217538 1.458797 -0.000010 60 H 3.074164 15.814266 5.065436 0.126733 1.133119 0.82276098E+01 0.79327463E+02 1.635058 1.555843 -0.879120 2.458472 0.999116 3.154964 8.065010 0.575794 1.103289 -0.754388 0.011346 0.029685 -0.011346 0.033744 0.012258 0.018830 -0.012258 -0.007417 -0.007417 -0.029921 0.013564 0.016358 1.645303 1.458794 0.217537 -0.092636 2.018320 -0.217537 1.458794 -0.000010 61 H 13.205036 13.205036 7.674666 0.126731 1.133122 0.82276339E+01 0.79327754E+02 1.635061 1.555846 -0.879123 2.458470 0.999116 3.154967 8.065021 0.575793 1.103290 -0.754387 -0.011346 -0.011346 0.029685 0.033744 -0.018830 -0.012258 -0.012258 0.000000 0.014834 -0.029922 0.013564 0.016358 1.645306 1.458797 0.092637 -0.217538 1.458797 -0.217538 2.018324 -0.000010 62 H 11.213764 11.213764 7.674666 0.126732 1.133120 0.82276208E+01 0.79327599E+02 1.635059 1.555845 -0.879121 2.458471 0.999116 3.154965 8.065015 0.575793 1.103290 -0.754387 0.011346 0.011346 0.029685 0.033744 -0.018830 0.012258 0.012258 -0.000000 0.014834 -0.029921 0.013564 0.016358 1.645305 1.458796 0.092637 0.217538 1.458796 0.217538 2.018322 -0.000010 63 H 13.205036 11.213764 0.464934 0.126731 1.133123 0.82276442E+01 0.79327887E+02 1.635063 1.555848 -0.879123 2.458470 0.999116 3.154968 8.065028 0.575792 1.103291 -0.754387 -0.011346 0.011346 -0.029685 0.033744 0.018830 0.012258 -0.012258 0.000000 0.014834 -0.029922 0.013564 0.016358 1.645308 1.458799 -0.092637 0.217539 1.458799 -0.217539 2.018327 -0.000010 64 H 11.213764 13.205036 0.464934 0.126732 1.133120 0.82276219E+01 0.79327614E+02 1.635060 1.555845 -0.879121 2.458471 0.999116 3.154965 8.065016 0.575793 1.103290 -0.754387 0.011346 -0.011346 -0.029685 0.033744 0.018830 -0.012258 0.012258 -0.000000 0.014834 -0.029921 0.013564 0.016358 1.645305 1.458796 -0.092637 -0.217538 1.458796 0.217538 2.018323 -0.000010 65 H 13.205036 0.464934 11.213764 0.126732 1.133121 0.82276281E+01 0.79327688E+02 1.635060 1.555846 -0.879122 2.458471 0.999116 3.154966 8.065019 0.575793 1.103290 -0.754387 -0.011346 -0.029685 0.011346 0.033744 0.012258 0.018830 -0.012258 -0.007417 -0.007417 -0.029922 0.013564 0.016358 1.645306 1.458797 0.217538 -0.092637 2.018323 -0.217538 1.458797 -0.000010 66 H 11.213764 0.464934 13.205036 0.126733 1.133119 0.82276119E+01 0.79327490E+02 1.635058 1.555844 -0.879120 2.458472 0.999116 3.154964 8.065011 0.575794 1.103289 -0.754387 0.011346 -0.029685 -0.011346 0.033744 -0.012258 0.018830 0.012258 -0.007417 -0.007417 -0.029921 0.013564 0.016358 1.645303 1.458795 -0.217537 -0.092636 2.018320 0.217537 1.458795 -0.000010 67 H 11.213764 7.674666 11.213764 0.126732 1.133122 0.82276342E+01 0.79327763E+02 1.635061 1.555846 -0.879123 2.458471 0.999116 3.154967 8.065023 0.575793 1.103290 -0.754387 0.011346 0.029685 0.011346 0.033744 0.012258 -0.018830 0.012258 -0.007417 -0.007417 -0.029922 0.013564 0.016358 1.645306 1.458797 0.217538 0.092637 2.018324 0.217538 1.458797 -0.000010 68 H 13.205036 7.674666 13.205036 0.126733 1.133120 0.82276191E+01 0.79327579E+02 1.635059 1.555844 -0.879121 2.458472 0.999116 3.154965 8.065015 0.575793 1.103289 -0.754387 -0.011346 0.029685 -0.011346 0.033744 -0.012258 -0.018830 -0.012258 -0.007417 -0.007417 -0.029921 0.013564 0.016358 1.645304 1.458796 -0.217538 0.092637 2.018321 -0.217538 1.458796 -0.000010 69 H 0.464934 13.205036 11.213764 0.126732 1.133121 0.82276260E+01 0.79327660E+02 1.635060 1.555845 -0.879122 2.458471 0.999116 3.154966 8.065018 0.575793 1.103290 -0.754387 -0.029685 -0.011346 0.011346 0.033744 0.012258 -0.012258 0.018830 0.007417 -0.007417 -0.029921 0.013564 0.016358 1.645305 2.018323 0.217538 -0.217538 1.458796 -0.092637 1.458796 -0.000010 70 H 0.464934 11.213764 13.205036 0.126733 1.133120 0.82276161E+01 0.79327547E+02 1.635059 1.555845 -0.879120 2.458472 0.999116 3.154964 8.065014 0.575793 1.103290 -0.754387 -0.029685 0.011346 -0.011346 0.033744 -0.012258 0.012258 0.018830 0.007417 -0.007417 -0.029921 0.013564 0.016358 1.645304 2.018322 -0.217538 0.217538 1.458796 -0.092637 1.458796 -0.000010 71 H 7.674666 13.205036 13.205036 0.126732 1.133120 0.82276208E+01 0.79327599E+02 1.635060 1.555845 -0.879122 2.458471 0.999116 3.154965 8.065015 0.575793 1.103290 -0.754387 0.029685 -0.011346 -0.011346 0.033744 -0.012258 -0.012258 -0.018830 0.007417 -0.007417 -0.029922 0.013564 0.016358 1.645305 2.018322 -0.217538 -0.217538 1.458796 0.092637 1.458796 -0.000010 72 H 7.674666 11.213764 11.213764 0.126733 1.133118 0.82276007E+01 0.79327354E+02 1.635057 1.555843 -0.879120 2.458472 0.999116 3.154962 8.065004 0.575794 1.103289 -0.754387 0.029685 0.011346 0.011346 0.033744 0.012258 0.012258 -0.018830 0.007417 -0.007417 -0.029921 0.013564 0.016358 1.645302 2.018319 0.217537 0.217537 1.458794 0.092636 1.458794 -0.000010 73 Pd 8.139600 4.069800 12.209400 0.440011 197.528334 0.30631954E+04 0.10817929E+06 28.973769 19.947614 0.685384 1.912676 0.995919 87.197904 235.658579 0.356040 0.487123 -1.109846 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.206610 0.196160 -0.196160 -0.271996 0.130773 0.141223 38.997414 59.896495 0.000001 -0.000001 28.547873 -14.809446 28.547873 0.000004 74 Pd 0.000000 4.069800 12.209400 0.440011 197.528330 0.30631954E+04 0.10817929E+06 28.973769 19.947614 0.685384 1.912676 0.995919 87.197903 235.658577 0.356040 0.487123 -1.109846 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.206610 0.196160 -0.196160 -0.271996 0.130773 0.141223 38.997413 59.896494 0.000000 0.000000 28.547873 14.809446 28.547873 0.000004 75 Pd 12.209400 8.139600 4.069800 0.440011 197.528317 0.30631952E+04 0.10817928E+06 28.973768 19.947614 0.685384 1.912676 0.995919 87.197903 235.658580 0.356039 0.487123 -1.109846 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.206610 -0.000000 -0.196159 -0.196159 -0.271996 0.130773 0.141223 38.997413 28.547872 0.000000 -14.809445 59.896493 -0.000000 28.547873 0.000004 76 Pd 12.209400 0.000000 4.069800 0.440011 197.528332 0.30631954E+04 0.10817930E+06 28.973769 19.947614 0.685384 1.912676 0.995919 87.197903 235.658577 0.356040 0.487123 -1.109846 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.206610 -0.000000 -0.196159 -0.196159 -0.271996 0.130773 0.141223 38.997413 28.547873 -0.000001 14.809446 59.896494 -0.000001 28.547873 0.000004 77 Pd 4.069800 12.209400 8.139600 0.440011 197.528335 0.30631955E+04 0.10817930E+06 28.973768 19.947614 0.685384 1.912676 0.995919 87.197902 235.658570 0.356040 0.487123 -1.109846 0.000000 0.000000 -0.000000 0.000000 -0.206610 -0.000000 -0.000000 -0.000000 0.392319 -0.271996 0.130773 0.141223 38.997412 28.547872 -14.809445 0.000001 28.547873 -0.000001 59.896492 0.000004 78 Pd 4.069800 12.209400 0.000000 0.440011 197.528333 0.30631954E+04 0.10817929E+06 28.973769 19.947614 0.685384 1.912676 0.995919 87.197903 235.658578 0.356039 0.487123 -1.109846 0.000000 -0.000000 0.000000 0.000000 0.206610 -0.000000 -0.000000 0.000000 0.392319 -0.271996 0.130773 0.141223 38.997413 28.547873 14.809446 0.000001 28.547873 0.000002 59.896494 0.000004 79 Pd 8.139600 12.209400 4.069800 0.440010 197.528353 0.30631956E+04 0.10817930E+06 28.973770 19.947614 0.685384 1.912676 0.995919 87.197902 235.658569 0.356040 0.487123 -1.109846 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.206610 0.196160 -0.196160 -0.271996 0.130773 0.141223 38.997416 59.896498 -0.000002 0.000001 28.547875 -14.809447 28.547874 0.000004 80 Pd 0.000000 12.209400 4.069800 0.440011 197.528335 0.30631953E+04 0.10817929E+06 28.973769 19.947613 0.685384 1.912676 0.995919 87.197902 235.658573 0.356040 0.487123 -1.109846 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.206610 0.196160 -0.196160 -0.271996 0.130773 0.141223 38.997414 59.896495 0.000001 0.000002 28.547874 14.809446 28.547874 0.000004 81 Pd 4.069800 8.139600 12.209400 0.440010 197.528342 0.30631954E+04 0.10817929E+06 28.973770 19.947614 0.685384 1.912676 0.995919 87.197903 235.658576 0.356040 0.487123 -1.109846 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.206610 0.000000 -0.196159 -0.196160 -0.271996 0.130773 0.141223 38.997416 28.547875 -0.000001 -14.809447 59.896498 0.000000 28.547874 0.000004 82 Pd 4.069800 0.000000 12.209400 0.440011 197.528341 0.30631954E+04 0.10817929E+06 28.973770 19.947614 0.685384 1.912676 0.995919 87.197902 235.658573 0.356040 0.487123 -1.109846 -0.000000 0.000000 0.000000 0.000000 0.000000 0.206610 -0.000000 -0.196160 -0.196160 -0.271996 0.130773 0.141223 38.997415 28.547875 0.000000 14.809447 59.896497 0.000000 28.547874 0.000004 83 Pd 12.209400 4.069800 8.139600 0.440010 197.528341 0.30631953E+04 0.10817929E+06 28.973770 19.947614 0.685384 1.912676 0.995919 87.197904 235.658580 0.356039 0.487123 -1.109846 -0.000000 0.000000 0.000000 0.000000 -0.206610 0.000000 0.000000 -0.000000 0.392319 -0.271996 0.130773 0.141223 38.997416 28.547874 -14.809447 0.000001 28.547875 -0.000001 59.896499 0.000004 84 Pd 12.209400 4.069800 0.000000 0.440011 197.528347 0.30631955E+04 0.10817930E+06 28.973770 19.947614 0.685384 1.912676 0.995919 87.197906 235.658585 0.356040 0.487123 -1.109846 -0.000000 0.000000 0.000000 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2.090896 0.999762 25.750607 72.215978 0.654584 0.426185 -1.055008 -0.000157 0.016447 -0.045035 0.047944 -0.038144 -0.032303 -0.007790 -0.016037 -0.009544 -0.055360 0.009446 0.045915 7.722156 8.657030 2.896302 1.587063 7.192734 -0.498851 7.316704 -0.000002 88 C 6.390074 3.413260 14.340184 0.121447 23.829617 0.32688762E+03 0.71769674E+04 7.266687 6.095128 0.225486 2.090896 0.999762 25.750604 72.215969 0.654584 0.426185 -1.055008 0.000157 -0.016447 -0.045035 0.047944 -0.038144 0.032303 0.007790 -0.016037 -0.009544 -0.055360 0.009445 0.045915 7.722156 8.657030 2.896302 -1.587063 7.192733 0.498851 7.316703 -0.000002 89 C 10.078616 6.390074 4.726340 0.121447 23.829617 0.32688763E+03 0.71769676E+04 7.266686 6.095128 0.225486 2.090896 0.999762 25.750605 72.215971 0.654584 0.426185 -1.055008 0.045035 0.000157 0.016447 0.047944 -0.032303 0.007790 0.038144 0.003246 0.028827 -0.055360 0.009446 0.045915 7.722155 7.316703 1.587062 0.498851 8.657029 -2.896302 7.192734 -0.000002 90 C 10.078616 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-0.004571 -0.004571 -0.009180 0.011227 0.099462 0.012885 0.012885 0.000000 0.250286 -0.141176 0.048296 0.092880 7.204454 6.651423 -0.869833 1.054330 6.651423 1.054330 8.310518 -0.000000 243 O 14.695234 9.723566 4.910621 -0.579730 28.276049 0.47440663E+03 0.11043652E+05 7.154099 6.638866 0.793221 2.281133 0.999062 27.969601 72.141312 0.755224 0.348392 -1.148568 0.004571 -0.004571 0.009180 0.011227 -0.099462 0.012885 -0.012885 0.000000 0.250286 -0.141176 0.048296 0.092880 7.204456 6.651424 0.869833 1.054330 6.651424 -1.054330 8.310520 0.000000 244 O 9.723566 14.695234 4.910621 -0.579730 28.276027 0.47440616E+03 0.11043639E+05 7.154095 6.638862 0.793222 2.281133 0.999062 27.969594 72.141279 0.755224 0.348392 -1.148569 -0.004571 0.004571 0.009180 0.011227 -0.099462 -0.012885 0.012885 -0.000000 0.250286 -0.141176 0.048296 0.092880 7.204451 6.651419 0.869832 -1.054330 6.651419 1.054330 8.310515 -0.000000 245 O 14.695234 4.910621 9.723566 -0.579730 28.276046 0.47440656E+03 0.11043650E+05 7.154098 6.638865 0.793221 2.281133 0.999062 27.969600 72.141307 0.755224 0.348392 -1.148569 0.004571 0.009180 -0.004571 0.011227 0.012885 -0.099462 -0.012885 -0.125143 -0.125143 -0.141176 0.048296 0.092880 7.204455 6.651423 1.054330 0.869833 8.310519 -1.054330 6.651423 -0.000000 246 O 9.723566 4.910621 14.695234 -0.579730 28.276034 0.47440631E+03 0.11043643E+05 7.154096 6.638863 0.793222 2.281133 0.999062 27.969596 72.141289 0.755224 0.348392 -1.148569 -0.004571 0.009180 0.004571 0.011227 -0.012885 -0.099462 0.012885 -0.125143 -0.125143 -0.141176 0.048296 0.092880 7.204452 6.651421 -1.054330 0.869832 8.310516 1.054330 6.651421 -0.000000 247 O 9.723566 3.228979 9.723566 -0.579730 28.276039 0.47440641E+03 0.11043646E+05 7.154097 6.638864 0.793221 2.281133 0.999062 27.969599 72.141299 0.755224 0.348392 -1.148569 -0.004571 -0.009180 -0.004571 0.011227 0.012885 0.099462 0.012885 -0.125143 -0.125143 -0.141176 0.048296 0.092880 7.204453 6.651422 1.054330 -0.869832 8.310517 1.054330 6.651422 -0.000000 248 O 14.695234 3.228979 14.695234 -0.579730 28.276041 0.47440645E+03 0.11043647E+05 7.154098 6.638865 0.793221 2.281133 0.999062 27.969597 72.141297 0.755224 0.348392 -1.148569 0.004571 -0.009180 0.004571 0.011227 -0.012885 0.099462 -0.012885 -0.125143 -0.125143 -0.141176 0.048296 0.092880 7.204454 6.651422 -1.054330 -0.869833 8.310518 -1.054330 6.651422 0.000000 249 O 4.910621 14.695234 9.723566 -0.579730 28.276039 0.47440641E+03 0.11043646E+05 7.154097 6.638864 0.793221 2.281133 0.999062 27.969598 72.141297 0.755224 0.348392 -1.148569 0.009180 0.004571 -0.004571 0.011227 0.012885 -0.012885 -0.099462 0.125143 -0.125143 -0.141176 0.048296 0.092880 7.204453 8.310517 1.054330 -1.054330 6.651422 0.869832 6.651422 0.000000 250 O 4.910621 9.723566 14.695234 -0.579730 28.276037 0.47440636E+03 0.11043644E+05 7.154096 6.638864 0.793221 2.281133 0.999062 27.969598 72.141295 0.755224 0.348392 -1.148569 0.009180 -0.004571 0.004571 0.011227 -0.012885 0.012885 -0.099462 0.125143 -0.125143 -0.141176 0.048296 0.092880 7.204453 8.310517 -1.054330 1.054330 6.651421 0.869832 6.651421 0.000000 251 O 3.228979 14.695234 14.695234 -0.579730 28.276032 0.47440626E+03 0.11043642E+05 7.154096 6.638863 0.793222 2.281133 0.999062 27.969594 72.141283 0.755224 0.348392 -1.148569 -0.009180 0.004571 0.004571 0.011227 -0.012885 -0.012885 0.099462 0.125143 -0.125143 -0.141176 0.048296 0.092880 7.204452 8.310516 -1.054330 -1.054330 6.651420 -0.869832 6.651420 -0.000000 252 O 3.228979 9.723566 9.723566 -0.579730 28.276039 0.47440642E+03 0.11043646E+05 7.154097 6.638864 0.793222 2.281133 0.999062 27.969597 72.141295 0.755224 0.348392 -1.148569 -0.009180 -0.004571 -0.004571 0.011227 0.012885 0.012885 0.099462 0.125143 -0.125143 -0.141176 0.048296 0.092880 7.204454 8.310517 1.054330 1.054330 6.651422 -0.869832 6.651422 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000672 The total net atomic charge of the unit cell is -0.000013 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= 148776 The rms potential error without charges in kcal/mol is= 14.79185 The rms potential error with partial charges in kcal/mol is= 2.22376 The RRMSE value at monopole order= 0.15034 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.24255 The RRMSE value at monopole order with cloud penetration is= 0.15161 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.54407 The RRMSE value at dipole order= 0.03678 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.54546 The RRMSE value at dipole order with cloud penetration= 0.03688 ****************************************************** 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.