260 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.952900 0.000000 0.000000 }, { 0.000000 17.246600 0.000000 }, { 0.000000 0.000000 23.270200 }] Pr 6.846254 15.452264 6.553354 2.149600 Pr 5.083096 1.794336 18.188454 2.149600 Pr 1.106646 6.828964 5.081746 2.149694 Pr 2.869804 10.417636 16.716846 2.149694 Pr 1.106646 1.794336 16.716846 2.149600 Pr 2.869804 15.452264 5.081746 2.149600 Pr 6.846254 10.417636 18.188454 2.149694 Pr 5.083096 6.828964 6.553354 2.149694 Cu 3.976450 0.000000 0.000000 0.723695 Cu 0.000000 0.000000 11.635100 0.723691 Cu 3.976450 8.623300 11.635100 0.748730 Cu 0.000000 8.623300 0.000000 0.748729 H 0.998089 14.314678 23.114290 0.116460 H 7.004119 13.069473 23.042152 0.113232 H 5.414334 13.345419 1.426463 0.113672 H 2.342129 14.430230 19.509736 0.145310 H 2.229198 16.051411 21.138650 0.099831 H 5.974218 15.473650 22.083420 0.093611 H 6.159521 13.790381 20.554568 0.143479 H 2.978361 2.931922 11.479190 0.116460 H 4.925231 4.177127 11.407052 0.113232 H 6.515016 3.901181 13.061563 0.113672 H 1.634321 2.816370 7.874636 0.145309 H 1.747252 1.195189 9.503550 0.099831 H 5.955132 1.772950 10.448320 0.093611 H 5.769829 3.456219 8.919468 0.143479 H 6.954811 5.691378 11.791010 0.116460 H 0.948781 4.446173 11.863148 0.113189 H 2.538566 4.722119 10.208637 0.113642 H 5.610771 5.806930 15.395564 0.145250 H 5.723702 7.428111 13.766650 0.099491 H 1.978682 6.850350 12.821880 0.093325 H 1.793379 5.167081 14.350732 0.143416 H 4.974539 11.555222 0.155910 0.116460 H 3.027669 12.800427 0.228048 0.113189 H 1.437884 12.524481 21.843737 0.113642 H 6.318579 11.439670 3.760464 0.145250 H 6.205648 9.818489 2.131550 0.099491 H 1.997768 10.396250 1.186780 0.093325 H 2.183071 12.079519 2.715632 0.143416 H 6.954811 2.931922 0.155910 0.116460 H 0.948781 4.177127 0.228048 0.113232 H 2.538566 3.901181 21.843737 0.113672 H 5.610771 2.816370 3.760464 0.145310 H 5.723702 1.195189 2.131550 0.099831 H 1.978682 1.772950 1.186780 0.093611 H 1.793379 3.456219 2.715632 0.143479 H 4.974539 14.314678 11.791010 0.116460 H 3.027669 13.069473 11.863148 0.113232 H 1.437884 13.345419 10.208637 0.113672 H 6.318579 14.430230 15.395564 0.145309 H 6.205648 16.051411 13.766650 0.099831 H 1.997768 15.473650 12.821880 0.093611 H 2.183071 13.790381 14.350732 0.143479 H 0.998089 11.555222 11.479190 0.116460 H 7.004119 12.800427 11.407052 0.113189 H 5.414334 12.524481 13.061563 0.113642 H 2.342129 11.439670 7.874636 0.145250 H 2.229198 9.818489 9.503550 0.099491 H 5.974218 10.396250 10.448320 0.093325 H 6.159521 12.079519 8.919468 0.143416 H 2.978361 5.691378 23.114290 0.116460 H 4.925231 4.446173 23.042152 0.113189 H 6.515016 4.722119 1.426463 0.113642 H 1.634321 5.806930 19.509736 0.145250 H 1.747252 7.428111 21.138650 0.099491 H 5.955132 6.850350 22.083420 0.093325 H 5.769829 5.167081 20.554568 0.143416 C 5.326852 14.802757 3.542655 0.608859 C 7.876552 16.586055 3.557315 0.624265 C 1.915854 16.006569 1.611694 0.649322 C 6.392541 14.744118 2.496892 -0.059728 C 7.583090 15.494345 2.545993 -0.041036 C 0.588515 15.302908 1.552820 -0.053196 C 0.360266 14.412984 0.511944 -0.089061 C 7.148862 13.673104 0.463077 -0.098949 C 6.198490 13.845570 1.456715 -0.103057 C 4.413064 12.805601 18.840950 0.637588 C 4.265140 13.905934 19.858323 0.025402 C 3.085725 14.613044 20.037969 -0.134628 C 3.029260 15.594376 21.010664 0.089535 C 5.229827 15.244270 21.573802 0.073974 C 5.352302 14.242242 20.649975 -0.134099 C 6.602498 2.443843 15.177755 0.608860 C 4.052798 0.660545 15.192415 0.624265 C 2.060596 1.240031 13.246794 0.649322 C 5.536809 2.502482 14.131992 -0.059727 C 4.346260 1.752255 14.181093 -0.041036 C 3.387935 1.943692 13.187920 -0.053195 C 3.616184 2.833616 12.147044 -0.089061 C 4.780488 3.573496 12.098177 -0.098949 C 5.730860 3.401030 13.091815 -0.103057 C 7.516286 4.441000 7.205850 0.637588 C 7.664210 3.340666 8.223223 0.025401 C 0.890725 2.633556 8.402869 -0.134628 C 0.947190 1.652224 9.375564 0.089533 C 6.699523 2.002330 9.938702 0.073972 C 6.577048 3.004358 9.014875 -0.134099 C 2.626048 6.179457 8.092445 0.608722 C 0.076348 7.962755 8.077785 0.624349 C 6.037046 7.383269 10.023406 0.650993 C 1.560359 6.120818 9.138208 -0.060131 C 0.369810 6.871045 9.089107 -0.041064 C 7.364385 6.679608 10.082280 -0.053583 C 7.592634 5.789684 11.123156 -0.088845 C 0.804038 5.049804 11.172023 -0.099054 C 1.754410 5.222270 10.178385 -0.103513 C 3.539836 4.182301 16.064350 0.637501 C 3.687760 5.282634 15.046977 0.025674 C 4.867175 5.989744 14.867331 -0.134749 C 4.923640 6.971076 13.894636 0.090694 C 2.723073 6.620970 13.331498 0.074856 C 2.600598 5.618942 14.255325 -0.134104 C 1.350402 11.067143 19.727545 0.608722 C 3.900102 9.283845 19.712885 0.624349 C 5.892304 9.863331 21.658506 0.650993 C 2.416091 11.125782 20.773308 -0.060131 C 3.606640 10.375555 20.724207 -0.041064 C 4.564965 10.566992 21.717380 -0.053583 C 4.336716 11.456916 22.758256 -0.088845 C 3.172412 12.196796 22.807123 -0.099054 C 2.222040 12.024330 21.813485 -0.103513 C 0.436614 13.064300 4.429250 0.637501 C 0.288690 11.963966 3.411877 0.025674 C 7.062175 11.256856 3.232231 -0.134749 C 7.005710 10.275524 2.259536 0.090694 C 1.253377 10.625630 1.696398 0.074856 C 1.375852 11.627658 2.620225 -0.134104 C 2.626048 2.443843 19.727545 0.608859 C 0.076348 0.660545 19.712885 0.624265 C 6.037046 1.240031 21.658506 0.649322 C 1.560359 2.502482 20.773308 -0.059728 C 0.369810 1.752255 20.724207 -0.041036 C 7.364385 1.943692 21.717380 -0.053196 C 7.592634 2.833616 22.758256 -0.089061 C 0.804038 3.573496 22.807123 -0.098949 C 1.754410 3.401030 21.813485 -0.103057 C 3.539836 4.441000 4.429250 0.637588 C 3.687760 3.340666 3.411877 0.025402 C 4.867175 2.633556 3.232231 -0.134628 C 4.923640 1.652224 2.259536 0.089535 C 2.723073 2.002330 1.696398 0.073974 C 2.600598 3.004358 2.620225 -0.134099 C 1.350402 14.802757 8.092445 0.608860 C 3.900102 16.586055 8.077785 0.624265 C 5.892304 16.006569 10.023406 0.649322 C 2.416091 14.744118 9.138208 -0.059727 C 3.606640 15.494345 9.089107 -0.041036 C 4.564965 15.302908 10.082280 -0.053195 C 4.336716 14.412984 11.123156 -0.089061 C 3.172412 13.673104 11.172023 -0.098949 C 2.222040 13.845570 10.178385 -0.103057 C 0.436614 12.805601 16.064350 0.637588 C 0.288690 13.905934 15.046977 0.025401 C 7.062175 14.613044 14.867331 -0.134628 C 7.005710 15.594376 13.894636 0.089533 C 1.253377 15.244270 13.331498 0.073972 C 1.375852 14.242242 14.255325 -0.134099 C 5.326852 11.067143 15.177755 0.608722 C 7.876552 9.283845 15.192415 0.624349 C 1.915854 9.863331 13.246794 0.650993 C 6.392541 11.125782 14.131992 -0.060131 C 7.583090 10.375555 14.181093 -0.041064 C 0.588515 10.566992 13.187920 -0.053583 C 0.360266 11.456916 12.147044 -0.088845 C 7.148862 12.196796 12.098177 -0.099054 C 6.198490 12.024330 13.091815 -0.103513 C 4.413064 13.064300 7.205850 0.637501 C 4.265140 11.963966 8.223223 0.025674 C 3.085725 11.256856 8.402869 -0.134749 C 3.029260 10.275524 9.375564 0.090694 C 5.229827 10.625630 9.938702 0.074856 C 5.352302 11.627658 9.014875 -0.134104 C 6.602498 6.179457 3.542655 0.608722 C 4.052798 7.962755 3.557315 0.624349 C 2.060596 7.383269 1.611694 0.650993 C 5.536809 6.120818 2.496892 -0.060131 C 4.346260 6.871045 2.545993 -0.041064 C 3.387935 6.679608 1.552820 -0.053583 C 3.616184 5.789684 0.511944 -0.088845 C 4.780488 5.049804 0.463077 -0.099054 C 5.730860 5.222270 1.456715 -0.103513 C 7.516286 4.182301 18.840950 0.637501 C 7.664210 5.282634 19.858323 0.025674 C 0.890725 5.989744 20.037969 -0.134749 C 0.947190 6.971076 21.010664 0.090694 C 6.699523 6.620970 21.573802 0.074856 C 6.577048 5.618942 20.649975 -0.134104 N 4.081428 15.913438 21.778347 -0.211344 N 7.847922 1.333162 10.143247 -0.211340 N 3.871472 7.290138 13.126953 -0.217778 N 0.104978 9.956462 1.491853 -0.217777 N 3.871472 1.333162 1.491853 -0.211344 N 0.104978 15.913438 13.126953 -0.211340 N 4.081428 9.956462 10.143247 -0.217778 N 7.847922 7.290138 21.778347 -0.217777 O 5.440579 15.658188 4.501387 -0.759731 O 4.333535 14.066327 3.463769 -0.564481 O 0.373786 16.233190 4.710121 -0.828750 O 7.721471 0.501876 3.181269 -0.502429 O 2.510731 16.135919 2.675840 -0.653502 O 2.330200 16.413589 0.481460 -0.535395 O 5.551124 12.298550 18.769045 -0.652748 O 3.418952 12.466015 18.156108 -0.623568 O 6.488771 1.588412 16.136487 -0.759731 O 7.595815 3.180273 15.098869 -0.564482 O 3.602664 1.013410 16.345221 -0.828750 O 4.207879 16.744724 14.816369 -0.502429 O 1.465719 1.110681 14.310940 -0.653503 O 1.646250 0.833011 12.116560 -0.535393 O 6.378226 4.948050 7.133945 -0.652749 O 0.557498 4.780585 6.521008 -0.623569 O 2.512321 7.034888 7.133713 -0.759750 O 3.619365 5.443027 8.171331 -0.564578 O 7.579114 7.609890 6.924979 -0.828871 O 0.231429 9.125176 8.453831 -0.502567 O 5.442169 7.512619 8.959260 -0.654390 O 5.622700 7.790289 11.153640 -0.542625 O 2.401776 3.675250 16.136255 -0.652733 O 4.533948 3.842715 16.749192 -0.623569 O 1.464129 10.211712 18.768813 -0.759750 O 0.357085 11.803573 19.806431 -0.564578 O 4.350236 9.636710 18.560079 -0.828871 O 3.745021 8.121424 20.088931 -0.502567 O 6.487181 9.733981 20.594360 -0.654390 O 6.306650 9.456311 22.788740 -0.542625 O 1.574674 13.571350 4.501155 -0.652733 O 7.395402 13.403885 5.114092 -0.623569 O 2.512321 1.588412 18.768813 -0.759731 O 3.619365 3.180273 19.806431 -0.564481 O 7.579114 1.013410 18.560079 -0.828750 O 0.231429 16.744724 20.088931 -0.502429 O 5.442169 1.110681 20.594360 -0.653502 O 5.622700 0.833011 22.788740 -0.535395 O 2.401776 4.948050 4.501155 -0.652748 O 4.533948 4.780585 5.114092 -0.623568 O 1.464129 15.658188 7.133713 -0.759731 O 0.357085 14.066327 8.171331 -0.564482 O 4.350236 16.233190 6.924979 -0.828750 O 3.745021 0.501876 8.453831 -0.502429 O 6.487181 16.135919 8.959260 -0.653503 O 6.306650 16.413589 11.153640 -0.535393 O 1.574674 12.298550 16.136255 -0.652749 O 7.395402 12.466015 16.749192 -0.623569 O 5.440579 10.211712 16.136487 -0.759750 O 4.333535 11.803573 15.098869 -0.564578 O 0.373786 9.636710 16.345221 -0.828871 O 7.721471 8.121424 14.816369 -0.502567 O 2.510731 9.733981 14.310940 -0.654390 O 2.330200 9.456311 12.116560 -0.542625 O 5.551124 13.571350 7.133945 -0.652733 O 3.418952 13.403885 6.521008 -0.623569 O 6.488771 7.034888 4.501387 -0.759750 O 7.595815 5.443027 3.463769 -0.564578 O 3.602664 7.609890 4.710121 -0.828871 O 4.207879 9.125176 3.181269 -0.502566 O 1.465719 7.512619 2.675840 -0.654390 O 1.646250 7.790289 0.481460 -0.542625 O 6.378226 3.675250 18.769045 -0.652733 O 0.557498 3.842715 18.156108 -0.623569 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Pr 6.846254 15.452264 6.553354 2.149600 146.303977 0.36771448E+04 0.13133677E+06 17.906722 16.025530 2.700685 2.488072 0.999606 86.192914 209.382547 0.654765 0.261906 -1.341418 -0.028122 -0.018356 -0.017622 0.037925 -0.002738 0.035542 0.006405 -0.217339 -0.115955 -0.107774 -0.020477 0.128250 19.517736 21.028872 -0.209967 -2.345833 12.703190 1.315352 24.821146 -0.000007 2 Pr 5.083096 1.794336 18.188454 2.149600 146.303994 0.36771451E+04 0.13133678E+06 17.906723 16.025530 2.700686 2.488072 0.999606 86.192919 209.382559 0.654765 0.261906 -1.341418 0.028122 0.018356 -0.017622 0.037926 -0.002738 -0.035541 -0.006404 -0.217339 -0.115955 -0.107773 -0.020477 0.128250 19.517737 21.028873 -0.209968 2.345834 12.703192 -1.315352 24.821146 -0.000007 3 Pr 1.106646 6.828964 5.081746 2.149694 146.305468 0.36769918E+04 0.13132973E+06 17.906818 16.025149 2.700666 2.488093 0.999606 86.190131 209.373444 0.654776 0.261904 -1.341422 0.028152 -0.018362 0.017540 0.037913 0.002756 0.035499 -0.006482 -0.217302 -0.115605 -0.107748 -0.020431 0.128179 19.518057 21.029128 0.210297 -2.346237 12.704234 -1.315204 24.820810 -0.000031 4 Pr 2.869804 10.417636 16.716846 2.149694 146.305489 0.36769924E+04 0.13132976E+06 17.906820 16.025151 2.700665 2.488093 0.999606 86.190132 209.373453 0.654776 0.261904 -1.341422 -0.028152 0.018362 0.017540 0.037913 0.002756 -0.035499 0.006482 -0.217302 -0.115605 -0.107748 -0.020431 0.128180 19.518059 21.029131 0.210297 2.346237 12.704237 1.315204 24.820810 -0.000029 5 Pr 1.106646 1.794336 16.716846 2.149600 146.303978 0.36771448E+04 0.13133677E+06 17.906722 16.025530 2.700685 2.488072 0.999606 86.192914 209.382547 0.654765 0.261906 -1.341418 0.028122 0.018356 0.017622 0.037925 -0.002738 0.035542 0.006405 -0.217339 -0.115955 -0.107774 -0.020477 0.128250 19.517736 21.028872 -0.209967 -2.345833 12.703192 1.315353 24.821145 -0.000007 6 Pr 2.869804 15.452264 5.081746 2.149600 146.303999 0.36771454E+04 0.13133680E+06 17.906723 16.025531 2.700686 2.488072 0.999606 86.192920 209.382564 0.654765 0.261906 -1.341418 -0.028122 -0.018356 0.017622 0.037926 -0.002738 -0.035541 -0.006404 -0.217339 -0.115955 -0.107773 -0.020477 0.128250 19.517738 21.028874 -0.209968 2.345834 12.703191 -1.315352 24.821148 -0.000007 7 Pr 6.846254 10.417636 18.188454 2.149694 146.305479 0.36769920E+04 0.13132974E+06 17.906819 16.025150 2.700665 2.488093 0.999606 86.190131 209.373447 0.654776 0.261904 -1.341422 -0.028152 0.018362 -0.017540 0.037913 0.002756 0.035499 -0.006482 -0.217302 -0.115605 -0.107748 -0.020431 0.128179 19.518058 21.029129 0.210297 -2.346237 12.704236 -1.315204 24.820810 -0.000031 8 Pr 5.083096 6.828964 6.553354 2.149694 146.305490 0.36769925E+04 0.13132976E+06 17.906820 16.025151 2.700666 2.488093 0.999606 86.190132 209.373455 0.654776 0.261904 -1.341422 0.028152 -0.018362 -0.017540 0.037913 0.002756 -0.035499 0.006482 -0.217302 -0.115605 -0.107748 -0.020431 0.128179 19.518060 21.029132 0.210297 2.346237 12.704235 1.315204 24.820811 -0.000030 9 Cu 3.976450 0.000000 0.000000 0.723695 66.320225 0.10531804E+04 0.28867281E+05 14.080252 11.158548 1.245015 2.301458 0.996074 42.599428 105.989303 0.504033 0.443347 -1.121076 0.000000 -0.000000 0.000000 0.000000 0.023789 0.026511 -0.047104 0.166349 -0.195352 -0.111115 -0.010213 0.121328 16.718954 15.625247 4.401586 -6.302675 17.235113 2.388198 17.296502 0.001314 10 Cu 0.000000 0.000000 11.635100 0.723691 66.320213 0.10531796E+04 0.28867284E+05 14.080339 11.158611 1.244966 2.301443 0.996074 42.599177 105.989112 0.504027 0.443352 -1.121071 -0.000000 0.000000 0.000000 0.000000 0.023813 -0.026488 0.047079 0.166353 -0.195343 -0.111091 -0.010238 0.121329 16.719064 15.625346 4.401617 6.302723 17.235225 -2.388214 17.296621 0.001277 11 Cu 3.976450 8.623300 11.635100 0.748730 64.585362 0.10199986E+04 0.27714951E+05 13.804584 10.951449 1.316457 2.328379 0.996237 42.146785 104.161409 0.511230 0.440935 -1.123414 -0.000000 0.000000 -0.000000 0.000000 -0.023685 0.026982 0.046915 0.167548 -0.196578 -0.111396 -0.010796 0.122193 16.383608 15.327748 -4.315828 -6.159493 16.896196 -2.338448 16.926880 -0.712042 12 Cu 0.000000 8.623300 0.000000 0.748729 64.585467 0.10200005E+04 0.27715018E+05 13.804596 10.951457 1.316459 2.328380 0.996237 42.146831 104.161542 0.511230 0.440935 -1.123414 0.000000 0.000000 -0.000000 0.000000 -0.023686 -0.026982 -0.046914 0.167548 -0.196577 -0.111395 -0.010797 0.122192 16.383623 15.327761 -4.315833 6.159499 16.896210 2.338450 16.926896 -0.712041 13 H 0.998089 14.314678 23.114290 0.116460 0.905796 0.63376643E+01 0.59472181E+02 1.621108 1.528358 -1.019926 2.401541 0.997092 3.549743 10.140352 0.472247 1.382140 -0.686369 0.023251 -0.002554 -0.030487 0.038427 0.001057 -0.004173 0.006698 0.011981 0.019151 -0.012085 0.001537 0.010548 1.661087 1.832411 -0.066425 -0.475041 1.424806 0.112207 1.726045 -0.000004 14 H 7.004119 13.069473 23.042152 0.113232 0.893160 0.62781036E+01 0.58390590E+02 1.566640 1.493121 -0.778608 2.512244 0.999403 3.409890 9.492226 0.494537 1.331658 -0.697337 -0.003787 -0.024806 -0.030051 0.039151 0.007479 -0.006749 0.012057 -0.003064 0.013768 -0.017722 0.003434 0.014288 1.587769 1.422266 0.104670 0.117447 1.626227 0.356555 1.714815 0.000009 15 H 5.414334 13.345419 1.426463 0.113672 0.930745 0.67442374E+01 0.64395467E+02 1.659608 1.584055 -1.171743 2.327768 0.995096 3.668400 10.633400 0.459774 1.395208 -0.683517 -0.034045 -0.021710 -0.000060 0.040378 0.012704 0.000657 0.004219 0.006998 -0.020030 -0.011704 -0.005219 0.016923 1.689359 1.981706 0.396647 0.076578 1.629465 0.113578 1.456907 -0.000001 16 H 2.342129 14.430230 19.509736 0.145310 0.942093 0.69102259E+01 0.65747558E+02 1.625906 1.571473 -0.929159 2.466555 0.998835 3.296284 9.243050 0.480359 1.340149 -0.697101 -0.033797 -0.009424 -0.024306 0.042683 0.000688 0.008623 0.005724 0.019370 0.001840 -0.012931 -0.002268 0.015199 1.624360 1.795673 0.075138 0.340608 1.460210 0.125241 1.617197 -0.000002 17 H 2.229198 16.051411 21.138650 0.099831 1.039836 0.73492459E+01 0.71654840E+02 1.772273 1.640046 -1.255476 2.272466 0.995114 3.865734 11.302127 0.457723 1.372463 -0.686722 -0.040088 0.019625 0.003638 0.044782 -0.000082 0.000536 0.008777 0.001636 -0.017081 -0.011438 0.003669 0.007769 1.833341 2.217700 -0.557266 -0.091748 1.792802 0.056599 1.489521 0.000001 18 H 5.974218 15.473650 22.083420 0.093611 1.020248 0.74891902E+01 0.73392237E+02 1.756996 1.662821 -1.257804 2.276943 0.994083 3.850926 11.301522 0.451443 1.384483 -0.684967 0.041799 0.013015 0.016937 0.046940 0.000280 0.006050 0.012102 0.019388 -0.017600 -0.018944 0.003660 0.015284 1.786393 2.033147 0.169214 0.467967 1.600601 0.117297 1.725430 0.000000 19 H 6.159521 13.790381 20.554568 0.143479 0.889029 0.63610020E+01 0.59619315E+02 1.592851 1.528130 -1.007236 2.425753 0.997951 3.377693 9.576398 0.474699 1.376659 -0.688512 0.036737 -0.017630 -0.008219 0.041569 -0.005556 0.003036 0.003385 0.019850 -0.022112 -0.011654 -0.003604 0.015258 1.609090 1.892213 -0.330709 -0.042576 1.555087 0.106453 1.379971 -0.000001 20 H 2.978361 2.931922 11.479190 0.116460 0.905795 0.63376572E+01 0.59472099E+02 1.621107 1.528357 -1.019925 2.401541 0.997092 3.549741 10.140346 0.472247 1.382140 -0.686369 -0.023251 0.002554 -0.030487 0.038427 0.001058 0.004173 -0.006698 0.011981 0.019150 -0.012085 0.001537 0.010548 1.661087 1.832411 -0.066425 0.475041 1.424805 -0.112207 1.726044 -0.000004 21 H 4.925231 4.177127 11.407052 0.113232 0.893160 0.62781025E+01 0.58390583E+02 1.566641 1.493121 -0.778608 2.512244 0.999403 3.409890 9.492229 0.494537 1.331659 -0.697337 0.003787 0.024806 -0.030051 0.039151 0.007479 0.006749 -0.012057 -0.003064 0.013768 -0.017722 0.003434 0.014288 1.587770 1.422266 0.104670 -0.117447 1.626228 -0.356555 1.714816 0.000009 22 H 6.515016 3.901181 13.061563 0.113672 0.930745 0.67442347E+01 0.64395433E+02 1.659608 1.584054 -1.171742 2.327769 0.995096 3.668399 10.633395 0.459775 1.395207 -0.683517 0.034045 0.021710 -0.000060 0.040378 0.012704 -0.000657 -0.004219 0.006998 -0.020030 -0.011704 -0.005219 0.016923 1.689359 1.981705 0.396647 -0.076578 1.629465 -0.113578 1.456906 -0.000001 23 H 1.634321 2.816370 7.874636 0.145309 0.942093 0.69102237E+01 0.65747540E+02 1.625907 1.571474 -0.929160 2.466555 0.998835 3.296284 9.243054 0.480358 1.340150 -0.697101 0.033797 0.009424 -0.024306 0.042683 0.000688 -0.008623 -0.005724 0.019370 0.001840 -0.012931 -0.002268 0.015199 1.624361 1.795674 0.075138 -0.340608 1.460210 -0.125241 1.617198 -0.000002 24 H 1.747252 1.195189 9.503550 0.099831 1.039835 0.73492324E+01 0.71654681E+02 1.772272 1.640045 -1.255476 2.272466 0.995114 3.865731 11.302118 0.457723 1.372464 -0.686722 0.040088 -0.019625 0.003638 0.044782 -0.000082 -0.000536 -0.008777 0.001636 -0.017081 -0.011438 0.003669 0.007769 1.833340 2.217699 -0.557266 0.091748 1.792801 -0.056599 1.489520 0.000002 25 H 5.955132 1.772950 10.448320 0.093611 1.020246 0.74891783E+01 0.73392099E+02 1.756995 1.662821 -1.257806 2.276942 0.994083 3.850924 11.301518 0.451443 1.384484 -0.684967 -0.041799 -0.013015 0.016937 0.046940 0.000280 -0.006050 -0.012102 0.019388 -0.017600 -0.018944 0.003660 0.015284 1.786392 2.033147 0.169214 -0.467967 1.600600 -0.117297 1.725429 0.000001 26 H 5.769829 3.456219 8.919468 0.143479 0.889029 0.63610048E+01 0.59619348E+02 1.592851 1.528130 -1.007237 2.425753 0.997951 3.377694 9.576401 0.474699 1.376659 -0.688512 -0.036737 0.017630 -0.008219 0.041569 -0.005556 -0.003036 -0.003385 0.019850 -0.022112 -0.011654 -0.003604 0.015258 1.609090 1.892213 -0.330709 0.042576 1.555087 -0.106453 1.379971 -0.000000 27 H 6.954811 5.691378 11.791010 0.116460 0.905370 0.63336196E+01 0.59422609E+02 1.620415 1.527730 -1.018429 2.402278 0.997107 3.548170 10.133680 0.472426 1.381888 -0.686425 -0.023271 -0.002477 0.030469 0.038419 -0.001108 -0.004185 -0.006697 0.011943 0.019018 -0.012074 0.001558 0.010516 1.660374 1.831624 0.066366 -0.474764 1.424215 -0.112113 1.725283 -0.000065 28 H 0.948781 4.446173 11.863148 0.113189 0.893345 0.62797511E+01 0.58409912E+02 1.566869 1.493324 -0.778684 2.512180 0.999401 3.410348 9.493915 0.494498 1.331671 -0.697333 0.003778 -0.024809 0.030045 0.039147 -0.007484 -0.006752 -0.012062 -0.003042 0.013782 -0.017731 0.003440 0.014290 1.588010 1.422471 -0.104678 0.117447 1.626468 -0.356628 1.715092 -0.000005 29 H 2.538566 4.722119 10.208637 0.113642 0.930928 0.67461732E+01 0.64419719E+02 1.659925 1.584358 -1.172343 2.327460 0.995086 3.669297 10.637095 0.459689 1.395340 -0.683489 0.034030 -0.021737 0.000042 0.040380 -0.012710 0.000661 -0.004230 0.007016 -0.019973 -0.011718 -0.005206 0.016924 1.689680 1.982037 -0.396706 0.076593 1.629784 -0.113634 1.457218 -0.000000 30 H 5.610771 5.806930 15.395564 0.145250 0.942308 0.69120504E+01 0.65767906E+02 1.625999 1.571557 -0.929097 2.466516 0.998836 3.296533 9.243338 0.480412 1.339939 -0.697143 0.033785 -0.009396 0.024288 0.042657 -0.000692 0.008631 -0.005728 0.019386 0.001867 -0.012941 -0.002272 0.015213 1.624444 1.795802 -0.075152 0.340665 1.460261 -0.125246 1.617269 -0.000432 31 H 5.723702 7.428111 13.766650 0.099491 1.040546 0.73545259E+01 0.71717785E+02 1.772931 1.640516 -1.254648 2.272684 0.995111 3.867068 11.306204 0.457717 1.372263 -0.686761 0.040168 0.019592 -0.003649 0.044840 0.000093 0.000499 -0.008759 0.001691 -0.017009 -0.011415 0.003685 0.007729 1.834078 2.218849 0.557740 -0.091874 1.793420 -0.056640 1.489966 -0.000639 32 H 1.978682 6.850350 12.821880 0.093325 1.020785 0.74934682E+01 0.73443081E+02 1.757439 1.663157 -1.257301 2.277029 0.994078 3.852095 11.304853 0.451464 1.384251 -0.685011 -0.041904 0.013028 -0.016879 0.047017 -0.000317 0.006070 -0.012103 0.019410 -0.017715 -0.018957 0.003625 0.015332 1.786859 2.033833 -0.169350 0.468278 1.600919 -0.117334 1.725825 -0.000545 33 H 1.793379 5.167081 14.350732 0.143416 0.889188 0.63622489E+01 0.59632752E+02 1.592905 1.528174 -1.006885 2.425858 0.997954 3.377787 9.576190 0.474751 1.376468 -0.688550 -0.036732 -0.017604 0.008205 0.041551 0.005564 0.003035 -0.003387 0.019856 -0.022126 -0.011660 -0.003606 0.015266 1.609139 1.892318 0.330764 -0.042581 1.555120 -0.106440 1.379979 -0.000420 34 H 4.974539 11.555222 0.155910 0.116460 0.905370 0.63336196E+01 0.59422609E+02 1.620415 1.527730 -1.018429 2.402277 0.997107 3.548170 10.133680 0.472426 1.381888 -0.686425 0.023271 0.002477 0.030469 0.038419 -0.001108 0.004185 0.006697 0.011943 0.019018 -0.012074 0.001558 0.010516 1.660374 1.831624 0.066366 0.474764 1.424215 0.112113 1.725283 -0.000065 35 H 3.027669 12.800427 0.228048 0.113189 0.893345 0.62797502E+01 0.58409897E+02 1.566869 1.493324 -0.778683 2.512181 0.999401 3.410347 9.493909 0.494499 1.331671 -0.697334 -0.003778 0.024809 0.030045 0.039147 -0.007484 0.006752 0.012062 -0.003042 0.013782 -0.017731 0.003440 0.014290 1.588010 1.422471 -0.104678 -0.117447 1.626467 0.356628 1.715092 -0.000006 36 H 1.437884 12.524481 21.843737 0.113642 0.930928 0.67461723E+01 0.64419711E+02 1.659925 1.584358 -1.172343 2.327460 0.995086 3.669297 10.637096 0.459689 1.395341 -0.683489 -0.034030 0.021737 0.000042 0.040380 -0.012710 -0.000661 0.004230 0.007016 -0.019973 -0.011718 -0.005206 0.016924 1.689680 1.982037 -0.396706 -0.076593 1.629784 0.113634 1.457218 -0.000000 37 H 6.318579 11.439670 3.760464 0.145250 0.942308 0.69120499E+01 0.65767898E+02 1.625999 1.571557 -0.929097 2.466516 0.998836 3.296533 9.243336 0.480413 1.339938 -0.697143 -0.033785 0.009396 0.024288 0.042657 -0.000692 -0.008631 0.005728 0.019386 0.001867 -0.012941 -0.002272 0.015213 1.624443 1.795802 -0.075152 -0.340665 1.460260 0.125246 1.617269 -0.000432 38 H 6.205648 9.818489 2.131550 0.099491 1.040546 0.73545259E+01 0.71717785E+02 1.772931 1.640516 -1.254648 2.272684 0.995111 3.867068 11.306204 0.457717 1.372263 -0.686761 -0.040168 -0.019592 -0.003649 0.044840 0.000093 -0.000499 0.008759 0.001691 -0.017009 -0.011415 0.003685 0.007729 1.834078 2.218849 0.557740 0.091874 1.793420 0.056640 1.489966 -0.000639 39 H 1.997768 10.396250 1.186780 0.093325 1.020784 0.74934632E+01 0.73443025E+02 1.757439 1.663157 -1.257301 2.277029 0.994078 3.852094 11.304852 0.451464 1.384252 -0.685010 0.041904 -0.013028 -0.016879 0.047017 -0.000317 -0.006070 0.012103 0.019410 -0.017715 -0.018957 0.003625 0.015332 1.786859 2.033832 -0.169350 -0.468278 1.600919 0.117334 1.725825 -0.000545 40 H 2.183071 12.079519 2.715632 0.143416 0.889188 0.63622531E+01 0.59632796E+02 1.592905 1.528174 -1.006885 2.425858 0.997954 3.377788 9.576191 0.474751 1.376467 -0.688550 0.036732 0.017604 0.008205 0.041551 0.005564 -0.003035 0.003387 0.019856 -0.022126 -0.011660 -0.003606 0.015266 1.609139 1.892318 0.330764 0.042581 1.555120 0.106440 1.379979 -0.000420 41 H 6.954811 2.931922 0.155910 0.116460 0.905796 0.63376643E+01 0.59472181E+02 1.621108 1.528358 -1.019926 2.401541 0.997092 3.549743 10.140352 0.472247 1.382140 -0.686369 -0.023251 0.002554 0.030487 0.038427 0.001057 -0.004173 0.006698 0.011981 0.019151 -0.012085 0.001537 0.010548 1.661087 1.832411 -0.066425 -0.475041 1.424806 0.112207 1.726045 -0.000004 42 H 0.948781 4.177127 0.228048 0.113232 0.893160 0.62781036E+01 0.58390590E+02 1.566640 1.493121 -0.778608 2.512244 0.999403 3.409890 9.492226 0.494537 1.331658 -0.697337 0.003787 0.024806 0.030051 0.039151 0.007479 -0.006749 0.012057 -0.003064 0.013768 -0.017722 0.003434 0.014288 1.587769 1.422266 0.104670 0.117447 1.626227 0.356555 1.714815 0.000009 43 H 2.538566 3.901181 21.843737 0.113672 0.930745 0.67442374E+01 0.64395467E+02 1.659608 1.584055 -1.171743 2.327768 0.995096 3.668400 10.633400 0.459774 1.395208 -0.683517 0.034045 0.021710 0.000060 0.040378 0.012704 0.000657 0.004219 0.006998 -0.020030 -0.011704 -0.005219 0.016923 1.689359 1.981706 0.396647 0.076578 1.629465 0.113578 1.456907 -0.000001 44 H 5.610771 2.816370 3.760464 0.145310 0.942093 0.69102259E+01 0.65747558E+02 1.625906 1.571473 -0.929159 2.466555 0.998835 3.296284 9.243050 0.480359 1.340149 -0.697101 0.033797 0.009424 0.024306 0.042683 0.000688 0.008623 0.005724 0.019370 0.001840 -0.012931 -0.002268 0.015199 1.624360 1.795673 0.075138 0.340608 1.460210 0.125241 1.617197 -0.000002 45 H 5.723702 1.195189 2.131550 0.099831 1.039837 0.73492468E+01 0.71654849E+02 1.772273 1.640046 -1.255475 2.272466 0.995114 3.865734 11.302126 0.457723 1.372462 -0.686722 0.040088 -0.019625 -0.003638 0.044782 -0.000082 0.000536 0.008777 0.001636 -0.017081 -0.011438 0.003669 0.007769 1.833341 2.217700 -0.557266 -0.091748 1.792802 0.056599 1.489520 0.000001 46 H 1.978682 1.772950 1.186780 0.093611 1.020248 0.74891902E+01 0.73392237E+02 1.756996 1.662821 -1.257804 2.276943 0.994083 3.850926 11.301522 0.451443 1.384483 -0.684967 -0.041799 -0.013015 -0.016937 0.046940 0.000280 0.006050 0.012102 0.019388 -0.017600 -0.018944 0.003660 0.015284 1.786393 2.033147 0.169214 0.467967 1.600601 0.117297 1.725430 0.000000 47 H 1.793379 3.456219 2.715632 0.143479 0.889029 0.63610020E+01 0.59619315E+02 1.592851 1.528130 -1.007236 2.425753 0.997951 3.377693 9.576398 0.474699 1.376659 -0.688512 -0.036737 0.017630 0.008219 0.041569 -0.005556 0.003036 0.003385 0.019850 -0.022112 -0.011654 -0.003604 0.015258 1.609090 1.892213 -0.330709 -0.042576 1.555087 0.106453 1.379971 -0.000000 48 H 4.974539 14.314678 11.791010 0.116460 0.905795 0.63376572E+01 0.59472099E+02 1.621107 1.528357 -1.019925 2.401541 0.997092 3.549741 10.140346 0.472247 1.382140 -0.686369 0.023251 -0.002554 0.030487 0.038427 0.001058 0.004173 -0.006698 0.011981 0.019150 -0.012085 0.001537 0.010548 1.661087 1.832411 -0.066425 0.475041 1.424805 -0.112207 1.726044 -0.000004 49 H 3.027669 13.069473 11.863148 0.113232 0.893161 0.62781076E+01 0.58390635E+02 1.566641 1.493121 -0.778608 2.512244 0.999403 3.409891 9.492229 0.494537 1.331657 -0.697337 -0.003787 -0.024806 0.030051 0.039150 0.007479 0.006749 -0.012057 -0.003064 0.013768 -0.017722 0.003434 0.014288 1.587770 1.422266 0.104670 -0.117447 1.626228 -0.356555 1.714816 0.000009 50 H 1.437884 13.345419 10.208637 0.113672 0.930745 0.67442339E+01 0.64395426E+02 1.659608 1.584054 -1.171742 2.327769 0.995096 3.668399 10.633396 0.459775 1.395207 -0.683517 -0.034045 -0.021710 0.000060 0.040378 0.012704 -0.000657 -0.004219 0.006998 -0.020030 -0.011704 -0.005219 0.016923 1.689359 1.981706 0.396647 -0.076578 1.629465 -0.113578 1.456906 -0.000001 51 H 6.318579 14.430230 15.395564 0.145309 0.942093 0.69102237E+01 0.65747540E+02 1.625907 1.571474 -0.929160 2.466555 0.998835 3.296284 9.243054 0.480358 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29.717234 0.43686736E+03 0.10320502E+05 8.443466 7.079799 0.073338 2.010936 0.998634 29.015917 84.612567 0.602603 0.430253 -1.051728 0.009496 0.016636 0.015437 0.024602 0.003879 -0.007791 0.005528 -0.031994 0.046159 -0.025885 0.006841 0.019044 9.003234 10.588281 2.090045 -1.122164 7.501046 1.871912 8.920376 0.000019 77 C 6.198490 13.845570 1.456715 -0.103057 31.138233 0.46527078E+03 0.11212878E+05 8.816325 7.377108 -0.210206 1.905279 0.998997 30.274872 90.398103 0.579425 0.438629 -1.042291 0.021571 0.011918 0.010381 0.026742 0.015584 0.007080 -0.019979 0.013470 -0.040817 -0.032792 0.008037 0.024755 9.398171 9.687778 1.368943 -1.624608 7.673353 2.725525 10.833381 0.000017 78 C 4.413064 12.805601 18.840950 0.637588 21.196960 0.23614901E+03 0.48447725E+04 7.126033 5.513305 -0.184122 2.005809 0.998777 22.109966 62.633703 0.618514 0.482691 -1.008998 0.021288 -0.031097 -0.060157 0.070987 0.028531 -0.025027 -0.089782 -0.017946 0.066003 -0.081063 -0.030295 0.111357 8.018388 8.559478 -0.580046 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0.998738 34.696767 99.826409 0.594302 0.370236 -1.124379 -0.014794 0.040545 0.076212 0.087584 -0.000644 -0.024250 0.025466 0.055045 0.090492 -0.051403 -0.000666 0.052068 12.965926 10.019633 -1.444257 -3.370792 9.205665 4.230776 19.672482 0.000032 240 O 3.745021 0.501876 8.453831 -0.502429 30.530161 0.45611892E+03 0.10490847E+05 7.638768 6.538082 0.935284 2.373302 0.997525 26.240511 66.790569 0.757739 0.351442 -1.148608 0.002644 0.005729 -0.012135 0.013678 -0.031398 0.047459 0.070575 0.083554 -0.232364 -0.135032 0.039437 0.095596 8.257828 6.065526 -1.668902 -0.532881 12.800735 2.646739 5.907223 0.000014 241 O 6.487181 16.135919 8.959260 -0.653503 40.110906 0.70027196E+03 0.18025373E+05 9.349929 8.334674 0.069290 2.042842 0.995593 29.857648 81.823408 0.639656 0.371999 -1.126321 -0.012018 0.019186 0.068496 0.072141 -0.066393 -0.016914 -0.039480 -0.066251 -0.041505 -0.085461 -0.002167 0.087629 9.797661 9.346765 0.415396 -2.890402 6.739071 1.294052 13.307147 0.000006 242 O 6.306650 16.413589 11.153640 -0.535393 42.991445 0.60246002E+03 0.14914642E+05 9.844310 7.645603 0.210602 2.115240 0.997675 27.838453 74.481142 0.679978 0.363854 -1.134133 0.007551 0.005963 -0.027110 0.028767 0.000772 0.037751 0.020101 -0.034104 0.030432 -0.048939 0.004433 0.044506 11.593332 11.633497 4.255393 5.752380 9.310900 3.871575 13.835598 0.000123 243 O 1.574674 12.298550 16.136255 -0.652749 44.271784 0.70991245E+03 0.18342733E+05 10.039223 8.410907 -0.113168 1.986911 0.995124 29.867041 82.101019 0.634358 0.373691 -1.124637 -0.032525 0.084174 0.004946 0.090375 0.007266 0.023570 0.071641 0.021621 -0.013003 -0.079568 0.006267 0.073301 10.984519 15.250670 -4.188202 2.595540 9.429441 -1.680895 8.273446 -0.000025 244 O 7.395402 12.466015 16.749192 -0.623569 40.084337 0.64558778E+03 0.16254108E+05 9.335811 7.957302 0.207498 2.096591 0.996152 29.092488 78.387031 0.661440 0.367797 -1.131559 0.012458 0.059222 -0.013381 0.061980 0.045263 -0.020430 0.077506 0.041028 0.008266 -0.106334 0.032683 0.073651 10.190179 11.674510 2.456884 -4.548766 7.708045 -2.448705 11.187983 -0.000008 245 O 5.440579 10.211712 16.136487 -0.759750 47.406095 0.85545051E+03 0.23201054E+05 10.578264 9.247850 -0.277733 1.905892 0.995952 32.516040 92.132691 0.602387 0.374902 -1.121643 0.027398 -0.012431 -0.076136 0.081865 0.016961 0.017959 -0.031161 -0.126306 0.059636 -0.080408 0.008317 0.072091 11.340146 9.901663 0.202194 -1.117153 8.636552 -3.226471 15.482224 0.000007 246 O 4.333535 11.803573 15.098869 -0.564578 34.148188 0.54651780E+03 0.13176860E+05 8.307682 7.242388 0.518573 2.220964 0.997107 27.527933 72.195415 0.705843 0.359907 -1.139578 0.032833 0.047863 -0.026868 0.063959 -0.012103 0.053591 0.063676 -0.021163 -0.151399 -0.107477 0.032958 0.074519 8.900018 12.921482 -2.819268 -0.941145 7.189795 -0.115690 6.588778 -0.000155 247 O 0.373786 9.636710 16.345221 -0.828871 55.487581 0.94678187E+03 0.26355882E+05 11.653702 9.668138 -0.244937 1.875755 0.998737 34.698255 99.830782 0.594308 0.370226 -1.124388 -0.014770 -0.040489 -0.076279 0.087613 0.000616 0.024217 0.025523 0.055179 0.090599 -0.051511 -0.000577 0.052088 12.966223 10.019889 1.444310 3.370942 9.206391 4.230807 19.672388 -0.000275 248 O 7.721471 8.121424 14.816369 -0.502567 30.529843 0.45610186E+03 0.10490296E+05 7.638529 6.537740 0.935698 2.373419 0.997526 26.241101 66.790292 0.757801 0.351419 -1.148634 0.002694 -0.005702 0.012084 0.013631 0.031440 -0.047517 0.070640 0.083630 -0.232348 -0.135126 0.039467 0.095659 8.257814 6.065315 1.668860 0.532810 12.801168 2.646680 5.906960 -0.000109 249 O 2.510731 9.733981 14.310940 -0.654390 40.149759 0.70109089E+03 0.18051793E+05 9.355694 8.339291 0.069327 2.042611 0.995600 29.873215 81.879161 0.639506 0.371976 -1.126334 -0.012271 -0.019240 -0.068089 0.071811 0.066558 0.016999 -0.039554 -0.067130 -0.041890 -0.085761 -0.002288 0.088049 9.803609 9.351557 -0.415296 2.894711 6.743467 1.294301 13.315803 -0.000300 250 O 2.330200 9.456311 12.116560 -0.542625 43.279917 0.60750026E+03 0.15071403E+05 9.889770 7.679667 0.209000 2.113095 0.997695 27.941496 74.846445 0.678156 0.364057 -1.133927 0.005574 -0.005570 0.026708 0.027846 0.000129 -0.038315 0.020039 -0.036957 0.031557 -0.050581 0.005920 0.044661 11.648800 11.689443 -4.277854 -5.782457 9.353979 3.889297 13.902977 -0.063769 251 O 5.551124 13.571350 7.133945 -0.652733 44.271720 0.70992898E+03 0.18343297E+05 10.039220 8.411043 -0.113169 1.986898 0.995125 29.867509 82.103057 0.634348 0.373694 -1.124632 -0.032523 -0.084206 -0.004980 0.090405 -0.007268 -0.023577 0.071659 0.021632 -0.013026 -0.079592 0.006273 0.073318 10.984280 15.250737 4.188001 -2.595301 9.428995 -1.680483 8.273108 0.000304 252 O 3.418952 13.403885 6.521008 -0.623569 40.085042 0.64561560E+03 0.16255001E+05 9.335892 7.957479 0.207513 2.096573 0.996155 29.093255 78.389842 0.661431 0.367797 -1.131558 0.012481 -0.059259 0.013335 0.062010 -0.045269 0.020461 0.077523 0.041026 0.008171 -0.106365 0.032713 0.073652 10.190034 11.674753 -2.456762 4.548769 7.707853 -2.448415 11.187495 0.000362 253 O 6.488771 7.034888 4.501387 -0.759750 47.406093 0.85545044E+03 0.23201051E+05 10.578263 9.247849 -0.277734 1.905892 0.995952 32.516039 92.132686 0.602387 0.374902 -1.121643 -0.027398 0.012431 -0.076136 0.081865 0.016961 -0.017959 0.031161 -0.126306 0.059636 -0.080408 0.008317 0.072091 11.340146 9.901662 0.202194 1.117153 8.636552 3.226471 15.482224 0.000007 254 O 7.595815 5.443027 3.463769 -0.564578 34.148204 0.54651813E+03 0.13176871E+05 8.307686 7.242390 0.518572 2.220963 0.997107 27.527939 72.195441 0.705843 0.359907 -1.139578 -0.032833 -0.047863 -0.026868 0.063959 -0.012103 -0.053591 -0.063676 -0.021163 -0.151399 -0.107477 0.032958 0.074519 8.900022 12.921487 -2.819269 0.941145 7.189798 0.115690 6.588781 -0.000155 255 O 3.602664 7.609890 4.710121 -0.828871 55.487573 0.94678173E+03 0.26355877E+05 11.653700 9.668137 -0.244937 1.875755 0.998737 34.698253 99.830772 0.594308 0.370226 -1.124388 0.014770 0.040489 -0.076279 0.087612 0.000616 -0.024217 -0.025523 0.055179 0.090599 -0.051511 -0.000577 0.052088 12.966222 10.019888 1.444310 -3.370941 9.206390 -4.230806 19.672387 -0.000275 256 O 4.207879 9.125176 3.181269 -0.502566 30.529832 0.45610165E+03 0.10490290E+05 7.638527 6.537738 0.935699 2.373419 0.997526 26.241098 66.790277 0.757802 0.351419 -1.148634 -0.002694 0.005702 0.012084 0.013631 0.031440 0.047517 -0.070640 0.083630 -0.232348 -0.135126 0.039467 0.095659 8.257811 6.065313 1.668859 -0.532810 12.801163 -2.646679 5.906958 -0.000109 257 O 1.465719 7.512619 2.675840 -0.654390 40.149762 0.70109096E+03 0.18051795E+05 9.355695 8.339291 0.069327 2.042611 0.995600 29.873216 81.879166 0.639506 0.371976 -1.126334 0.012271 0.019240 -0.068089 0.071811 0.066558 -0.016999 0.039554 -0.067130 -0.041891 -0.085761 -0.002288 0.088049 9.803610 9.351557 -0.415296 -2.894711 6.743467 -1.294302 13.315805 -0.000300 258 O 1.646250 7.790289 0.481460 -0.542625 43.279937 0.60750056E+03 0.15071413E+05 9.889773 7.679668 0.208999 2.113094 0.997695 27.941503 74.846470 0.678155 0.364057 -1.133927 -0.005574 0.005570 0.026708 0.027846 0.000130 0.038315 -0.020039 -0.036957 0.031557 -0.050581 0.005920 0.044661 11.648804 11.689447 -4.277856 5.782460 9.353982 -3.889298 13.902982 -0.063769 259 O 6.378226 3.675250 18.769045 -0.652733 44.271722 0.70992917E+03 0.18343303E+05 10.039221 8.411044 -0.113168 1.986898 0.995125 29.867508 82.103052 0.634348 0.373694 -1.124632 0.032523 0.084206 -0.004980 0.090406 -0.007268 0.023577 -0.071659 0.021632 -0.013026 -0.079592 0.006273 0.073318 10.984280 15.250733 4.188003 2.595302 9.428999 1.680485 8.273109 0.000304 260 O 0.557498 3.842715 18.156108 -0.623569 40.085041 0.64561565E+03 0.16255003E+05 9.335892 7.957480 0.207513 2.096573 0.996155 29.093253 78.389834 0.661431 0.367797 -1.131558 -0.012481 0.059259 0.013335 0.062010 -0.045269 -0.020461 -0.077523 0.041026 0.008171 -0.106365 0.032713 0.073652 10.190034 11.674749 -2.456765 -4.548768 7.707856 2.448418 11.187496 0.000362 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -1.996608 The total net atomic charge of the unit cell is 0.000006 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= 3873 The rms potential error without charges in kcal/mol is= 9.29797 The rms potential error with partial charges in kcal/mol is= 0.97818 The RRMSE value at monopole order= 0.10520 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.96872 The RRMSE value at monopole order with cloud penetration is= 0.10419 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.35256 The RRMSE value at dipole order= 0.03792 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.34156 The RRMSE value at dipole order with cloud penetration= 0.03673 ****************************************************** 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.