208 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.091300 0.000000 0.000000 }, { 0.000000 13.208700 0.000000 }, { 0.000000 0.000000 26.916000 }] Cd 10.540984 10.613587 22.316863 0.815739 Cd 2.550316 9.199463 8.858863 0.815739 Cd 3.995334 2.595113 18.057406 0.815696 Cd 9.095966 4.009237 4.599406 0.815696 Cd 2.550316 2.595113 4.599406 0.815696 Cd 10.540984 4.009237 18.057406 0.815696 Cd 9.095966 10.613587 8.858863 0.815739 Cd 3.995334 9.199463 22.316863 0.815739 H 10.771522 13.165111 20.348496 0.096217 H 0.547216 10.726785 21.322855 0.092731 H 8.620621 1.211238 20.221991 0.137724 H 10.493986 0.035663 24.081745 0.110968 H 11.509871 1.117456 25.850126 0.124164 H 0.845698 11.288155 26.205418 0.124834 H 12.983951 10.386001 24.380513 0.098051 H 2.319778 6.647939 6.890496 0.096217 H 12.544084 9.086265 7.864855 0.092731 H 4.470679 5.393112 6.763991 0.137724 H 2.597314 6.568687 10.623745 0.110968 H 1.581429 5.486894 12.392126 0.124164 H 12.245602 8.524895 12.747418 0.124834 H 0.107349 9.427049 10.922513 0.098051 H 4.225872 0.043589 20.025504 0.096219 H 7.092866 2.481915 19.051145 0.092734 H 2.074971 11.997462 20.152009 0.137724 H 3.948336 -0.035663 16.292255 0.110965 H 4.964221 12.091244 14.523874 0.124161 H 7.391348 1.920545 14.168582 0.124832 H 6.438301 2.822699 15.993487 0.098049 H 8.865428 6.560761 6.567504 0.096219 H 5.998434 4.122435 5.593145 0.092734 H 11.016329 7.815588 6.694009 0.137724 H 9.142964 6.640013 2.834255 0.110965 H 8.127079 7.721806 1.065874 0.124161 H 5.699952 4.683805 0.710582 0.124832 H 6.652999 3.781651 2.535487 0.098049 H 2.319778 0.043589 6.567504 0.096219 H 12.544084 2.481915 5.593145 0.092734 H 4.470679 11.997462 6.694009 0.137724 H 2.597314 -0.035663 2.834255 0.110965 H 1.581429 12.091244 1.065874 0.124161 H 12.245602 1.920545 0.710582 0.124832 H 0.107349 2.822699 2.535487 0.098049 H 10.771522 6.560761 20.025504 0.096219 H 0.547216 4.122435 19.051145 0.092734 H 8.620621 7.815588 20.152009 0.137724 H 10.493986 6.640013 16.292255 0.110965 H 11.509871 7.721806 14.523874 0.124161 H 0.845698 4.683805 14.168582 0.124832 H 12.983951 3.781651 15.993487 0.098049 H 8.865428 13.165111 6.890496 0.096217 H 5.998434 10.726785 7.864855 0.092731 H 11.016329 1.211238 6.763991 0.137724 H 9.142964 0.035663 10.623745 0.110968 H 8.127079 1.117456 12.392126 0.124164 H 5.699952 11.288155 12.747418 0.124834 H 6.652999 10.386001 10.922513 0.098051 H 4.225872 6.647939 20.348496 0.096217 H 7.092866 9.086265 21.322855 0.092731 H 2.074971 5.393112 20.221991 0.137724 H 3.948336 6.568687 24.081745 0.110968 H 4.964221 5.486894 25.850126 0.124164 H 7.391348 8.524895 26.205418 0.124834 H 6.438301 9.427049 24.380513 0.098051 C 8.378432 12.191630 21.532800 0.592946 C 7.316728 13.036987 20.900274 0.033503 C 5.960469 12.693561 20.835676 -0.088644 C 5.379215 11.494211 21.530108 0.583957 C 11.668276 12.923392 20.294664 0.056069 C 0.253971 11.491569 20.884124 0.093621 C 7.725176 0.958952 20.208533 -0.158703 C 11.189134 12.820364 24.528551 0.104612 C 11.795261 0.262853 25.618649 -0.180953 C 12.779727 12.891691 26.331923 0.117592 C 0.123058 11.721400 25.812444 -0.184678 C 12.613468 11.166635 24.722346 0.098338 C 4.712868 7.621420 8.074800 0.592946 C 5.774572 6.776063 7.442274 0.033503 C 7.130831 7.119489 7.377676 -0.088644 C 7.712085 8.318839 8.072108 0.583957 C 1.423024 6.889658 6.836664 0.056069 C 12.837329 8.321481 7.426124 0.093621 C 5.366124 5.645398 6.750533 -0.158703 C 1.902166 6.992686 11.070551 0.104612 C 1.296039 6.341497 12.160649 -0.180953 C 0.311573 6.921359 12.873923 0.117592 C 12.968242 8.091650 12.354444 -0.184678 C 0.477832 8.646415 11.264346 0.098338 C 1.832782 1.017070 18.841200 0.592959 C 0.771078 0.171713 19.473726 0.033499 C 12.506119 0.515139 19.538324 -0.088651 C 11.924865 1.714489 18.843892 0.583953 C 5.122626 0.285308 20.079336 0.056075 C 6.799621 1.717131 19.489876 0.093629 C 1.179526 12.249748 20.165467 -0.158706 C 4.643484 0.388336 15.845449 0.104611 C 5.249611 12.945847 14.755351 -0.180959 C 6.234077 0.317009 14.042077 0.117581 C 6.668708 1.487300 14.561556 -0.184682 C 6.067818 2.042065 15.651654 0.098339 C 11.258518 5.587280 5.383200 0.592959 C 12.320222 6.432637 6.015726 0.033499 C 0.585181 6.089211 6.080324 -0.088651 C 1.166435 4.889861 5.385892 0.583953 C 7.968674 6.319042 6.621336 0.056075 C 6.291679 4.887219 6.031876 0.093629 C 11.911774 7.563302 6.707467 -0.158706 C 8.447816 6.216014 2.387449 0.104611 C 7.841689 6.867203 1.297351 -0.180959 C 6.857223 6.287341 0.584077 0.117581 C 6.422592 5.117050 1.103556 -0.184682 C 7.023482 4.562285 2.193654 0.098339 C 4.712868 1.017070 5.383200 0.592959 C 5.774572 0.171713 6.015726 0.033499 C 7.130831 0.515139 6.080324 -0.088652 C 7.712085 1.714489 5.385892 0.583953 C 1.423024 0.285308 6.621336 0.056074 C 12.837329 1.717131 6.031876 0.093629 C 5.366124 12.249748 6.707467 -0.158706 C 1.902166 0.388336 2.387449 0.104611 C 1.296039 12.945847 1.297351 -0.180959 C 0.311573 0.317009 0.584077 0.117582 C 12.968242 1.487300 1.103556 -0.184682 C 0.477832 2.042065 2.193654 0.098339 C 8.378432 5.587280 18.841200 0.592959 C 7.316728 6.432637 19.473726 0.033499 C 5.960469 6.089211 19.538324 -0.088652 C 5.379215 4.889861 18.843892 0.583953 C 11.668276 6.319042 20.079336 0.056074 C 0.253971 4.887219 19.489876 0.093629 C 7.725176 7.563302 20.165467 -0.158706 C 11.189134 6.216014 15.845449 0.104611 C 11.795261 6.867203 14.755351 -0.180959 C 12.779727 6.287341 14.042077 0.117582 C 0.123058 5.117050 14.561556 -0.184682 C 12.613468 4.562285 15.651654 0.098339 C 11.258518 12.191630 8.074800 0.592946 C 12.320222 13.036987 7.442274 0.033503 C 0.585181 12.693561 7.377676 -0.088643 C 1.166435 11.494211 8.072108 0.583957 C 7.968674 12.923392 6.836664 0.056069 C 6.291679 11.491569 7.426124 0.093621 C 11.911774 0.958952 6.750533 -0.158703 C 8.447816 12.820364 11.070551 0.104612 C 7.841689 0.262853 12.160649 -0.180953 C 6.857223 12.891691 12.873923 0.117593 C 6.422592 11.721400 12.354444 -0.184678 C 7.023482 11.166635 11.264346 0.098338 C 1.832782 7.621420 21.532800 0.592946 C 0.771078 6.776063 20.900274 0.033503 C 12.506119 7.119489 20.835676 -0.088643 C 11.924865 8.318839 21.530108 0.583957 C 5.122626 6.889658 20.294664 0.056069 C 6.799621 8.321481 20.884124 0.093621 C 1.179526 5.645398 20.208533 -0.158703 C 4.643484 6.992686 24.528551 0.104612 C 5.249611 6.341497 25.618649 -0.180953 C 6.234077 6.921359 26.331923 0.117593 C 6.668708 8.091650 25.812444 -0.184678 C 6.067818 8.646415 24.722346 0.098338 N 12.058396 11.820466 20.962719 -0.233140 N 11.572709 11.638186 24.130194 -0.198419 N 1.032904 7.992584 7.504719 -0.233140 N 1.518591 8.174864 10.672194 -0.198419 N 5.512746 1.388234 19.411281 -0.233142 N 5.027059 1.570514 16.243806 -0.198407 N 7.578554 5.216116 5.953281 -0.233142 N 8.064241 5.033836 2.785806 -0.198407 N 1.032904 1.388234 5.953281 -0.233142 N 1.518591 1.570514 2.785806 -0.198407 N 12.058396 5.216116 19.411281 -0.233142 N 11.572709 5.033836 16.243806 -0.198407 N 7.578554 11.820466 7.504719 -0.233140 N 8.064241 11.638186 10.672194 -0.198419 N 5.512746 7.992584 20.962719 -0.233140 N 5.027059 8.174864 24.130194 -0.198419 O 8.959686 12.647330 22.515234 -0.581767 O 8.721424 11.144180 20.972947 -0.535435 O 5.974869 10.975109 22.480512 -0.575800 O 4.283473 11.066249 21.085994 -0.543518 O 4.131614 7.165720 9.057234 -0.581767 O 4.369876 8.668870 7.514947 -0.535435 O 7.116431 8.837941 9.022512 -0.575800 O 8.807827 8.746801 7.627994 -0.543518 O 2.414036 0.561370 17.858766 -0.581746 O 2.175774 2.064520 19.401053 -0.535467 O 12.520519 2.233591 17.893488 -0.575797 O 10.829123 2.142451 19.288006 -0.543479 O 10.677264 6.042980 4.400766 -0.581746 O 10.915526 4.539830 5.943053 -0.535467 O 0.570781 4.370759 4.435488 -0.575797 O 2.262177 4.461899 5.830006 -0.543479 O 4.131614 0.561370 4.400766 -0.581746 O 4.369876 2.064520 5.943053 -0.535467 O 7.116431 2.233591 4.435488 -0.575797 O 8.807827 2.142451 5.830006 -0.543479 O 8.959686 6.042980 17.858766 -0.581746 O 8.721424 4.539830 19.401053 -0.535467 O 5.974869 4.370759 17.893488 -0.575797 O 4.283473 4.461899 19.288006 -0.543479 O 10.677264 12.647330 9.057234 -0.581767 O 10.915526 11.144180 7.514947 -0.535435 O 0.570781 10.975109 9.022512 -0.575800 O 2.262177 11.066249 7.627994 -0.543518 O 2.414036 7.165720 22.515234 -0.581767 O 2.175774 8.668870 20.972947 -0.535435 O 12.520519 8.837941 22.480512 -0.575800 O 10.829123 8.746801 21.085994 -0.543518 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 Cd 10.540984 10.613587 22.316863 0.815739 158.896270 0.41353193E+04 0.15565937E+06 22.278719 19.878825 1.116349 2.032593 0.998553 80.627502 216.843418 0.454084 0.358347 -1.211946 -0.084079 -0.067742 -0.043122 0.116266 -0.025917 -0.039226 -0.052914 0.003100 -0.057653 -0.083471 0.033733 0.049739 25.464695 28.033176 -1.656814 1.303839 27.063160 3.123174 21.297751 0.000001 2 Cd 2.550316 9.199463 8.858863 0.815739 158.896275 0.41353195E+04 0.15565938E+06 22.278720 19.878826 1.116349 2.032593 0.998553 80.627503 216.843423 0.454084 0.358347 -1.211946 0.084079 0.067742 -0.043122 0.116266 -0.025917 0.039226 0.052914 0.003100 -0.057653 -0.083471 0.033733 0.049739 25.464696 28.033177 -1.656814 -1.303839 27.063160 -3.123174 21.297752 0.000001 3 Cd 3.995334 2.595113 18.057406 0.815696 158.914635 0.41358473E+04 0.15568474E+06 22.280706 19.880339 1.115687 2.032419 0.998550 80.630184 216.856809 0.454057 0.358356 -1.211935 -0.084125 0.067720 0.043149 0.116297 0.025913 0.039147 -0.053003 0.003327 -0.057697 -0.083502 0.033755 0.049748 25.467266 28.037619 1.658133 -1.302487 27.067314 3.121971 21.296865 0.000001 4 Cd 9.095966 4.009237 4.599406 0.815696 158.914631 0.41358472E+04 0.15568473E+06 22.280705 19.880339 1.115687 2.032419 0.998550 80.630184 216.856808 0.454057 0.358356 -1.211935 0.084125 -0.067720 0.043149 0.116297 0.025913 -0.039147 0.053003 0.003327 -0.057697 -0.083503 0.033755 0.049748 25.467265 28.037619 1.658133 1.302487 27.067313 -3.121971 21.296865 0.000001 5 Cd 2.550316 2.595113 4.599406 0.815696 158.914631 0.41358472E+04 0.15568473E+06 22.280706 19.880339 1.115687 2.032419 0.998550 80.630183 216.856806 0.454057 0.358356 -1.211935 0.084125 0.067720 0.043149 0.116297 -0.025913 -0.039147 -0.053003 0.003327 -0.057697 -0.083503 0.033755 0.049748 25.467266 28.037619 -1.658133 1.302487 27.067313 3.121971 21.296865 0.000001 6 Cd 10.540984 4.009237 18.057406 0.815696 158.914632 0.41358473E+04 0.15568474E+06 22.280705 19.880339 1.115687 2.032419 0.998550 80.630184 216.856808 0.454057 0.358356 -1.211935 -0.084125 -0.067720 0.043149 0.116297 -0.025913 0.039147 0.053003 0.003327 -0.057697 -0.083503 0.033755 0.049748 25.467266 28.037619 -1.658133 -1.302487 27.067313 -3.121971 21.296865 0.000001 7 Cd 9.095966 10.613587 8.858863 0.815739 158.896273 0.41353194E+04 0.15565938E+06 22.278720 19.878826 1.116349 2.032593 0.998553 80.627502 216.843420 0.454084 0.358347 -1.211946 0.084079 -0.067742 -0.043122 0.116266 0.025917 0.039226 -0.052914 0.003100 -0.057653 -0.083471 0.033733 0.049739 25.464696 28.033177 1.656814 -1.303839 27.063160 3.123174 21.297751 0.000001 8 Cd 3.995334 9.199463 22.316863 0.815739 158.896270 0.41353193E+04 0.15565937E+06 22.278719 19.878825 1.116349 2.032593 0.998553 80.627503 216.843420 0.454084 0.358347 -1.211946 -0.084079 0.067742 -0.043122 0.116266 0.025917 -0.039226 0.052914 0.003100 -0.057653 -0.083471 0.033733 0.049739 25.464695 28.033176 1.656814 1.303839 27.063159 -3.123174 21.297751 0.000001 9 H 10.771522 13.165111 20.348496 0.096217 1.162134 0.81985487E+01 0.81807064E+02 1.887408 1.714179 -1.302045 2.257566 0.993692 3.846761 11.222662 0.456715 1.344023 -0.693230 -0.043196 0.012084 0.002266 0.044912 -0.003240 -0.001120 -0.001833 0.020026 -0.016520 -0.008932 -0.004382 0.013313 2.004886 2.880187 -0.223792 -0.131899 1.651774 -0.137378 1.482698 0.000000 10 H 0.547216 10.726785 21.322855 0.092731 1.157492 0.80295298E+01 0.79671084E+02 1.876182 1.692066 -1.241673 2.278783 0.995261 3.848009 11.179498 0.461657 1.337137 -0.694410 0.017173 -0.038411 0.016562 0.045218 -0.003138 0.002259 -0.009081 0.008668 -0.013015 -0.012406 0.002345 0.010060 2.003979 1.683344 -0.290473 0.086516 2.621106 -0.555070 1.707487 0.000000 11 H 8.620621 1.211238 20.221991 0.137724 1.056398 0.73200878E+01 0.70936457E+02 1.773835 1.625508 -1.151061 2.351614 0.996238 3.531914 10.124387 0.466938 1.353609 -0.692629 0.034473 0.013217 0.004371 0.037178 0.001293 0.005858 -0.005751 -0.002119 -0.026205 -0.012959 0.005267 0.007691 1.876553 2.643855 0.259534 0.008499 1.597473 -0.117108 1.388332 0.000000 12 H 10.493986 0.035663 24.081745 0.110968 1.217305 0.83090115E+01 0.81506149E+02 1.814151 1.630958 -1.039181 2.390039 0.997817 3.389290 9.171551 0.520113 1.200515 -0.727784 -0.035503 0.026001 -0.023514 0.049894 -0.012201 0.004403 0.000531 -0.013885 -0.023049 -0.013237 -0.004765 0.018002 1.917797 2.188963 -0.289495 0.654777 1.570646 -0.154794 1.993783 -0.000001 13 H 11.509871 1.117456 25.850126 0.124164 1.040176 0.73567544E+01 0.69076609E+02 1.549919 1.474922 -0.828938 2.490079 0.999537 3.079625 7.806421 0.588272 1.108877 -0.752323 -0.009792 0.033744 0.005852 0.035620 -0.010149 0.009465 0.003024 -0.012022 -0.012429 -0.017096 0.002934 0.014162 1.566096 1.342246 -0.168682 0.049704 1.849901 0.276562 1.506139 -0.000002 14 H 0.845698 11.288155 26.205418 0.124834 1.048935 0.74344879E+01 0.70169571E+02 1.575756 1.496221 -0.839077 2.486016 0.999459 3.106049 7.960139 0.574694 1.129202 -0.747000 0.026141 -0.016852 0.013314 0.033832 -0.012265 0.008119 0.005241 -0.003366 -0.008601 -0.017307 0.003348 0.013960 1.592335 1.698445 -0.231379 0.325887 1.463980 -0.013926 1.614580 -0.000002 15 H 12.983951 10.386001 24.380513 0.098051 1.249843 0.86462628E+01 0.85884042E+02 1.868160 1.680035 -0.978350 2.411587 0.998216 3.468682 9.525530 0.503713 1.224163 -0.722373 0.023406 -0.038554 -0.018109 0.048602 -0.015640 0.004595 0.002810 -0.001031 -0.018700 -0.015520 -0.003302 0.018822 1.983969 1.599485 -0.352358 -0.144724 2.405630 0.622513 1.946792 -0.000001 16 H 2.319778 6.647939 6.890496 0.096217 1.162134 0.81985487E+01 0.81807064E+02 1.887408 1.714179 -1.302045 2.257566 0.993692 3.846761 11.222662 0.456715 1.344023 -0.693230 0.043196 -0.012084 0.002266 0.044912 -0.003240 0.001120 0.001833 0.020026 -0.016520 -0.008932 -0.004382 0.013313 2.004886 2.880187 -0.223792 0.131899 1.651774 0.137378 1.482698 0.000000 17 H 12.544084 9.086265 7.864855 0.092731 1.157492 0.80295290E+01 0.79671077E+02 1.876182 1.692067 -1.241673 2.278783 0.995261 3.848009 11.179499 0.461657 1.337137 -0.694410 -0.017173 0.038411 0.016562 0.045218 -0.003138 -0.002259 0.009081 0.008668 -0.013015 -0.012406 0.002345 0.010060 2.003979 1.683344 -0.290473 -0.086516 2.621106 0.555070 1.707487 0.000000 18 H 4.470679 5.393112 6.763991 0.137724 1.056398 0.73200878E+01 0.70936457E+02 1.773835 1.625508 -1.151061 2.351614 0.996238 3.531914 10.124387 0.466938 1.353609 -0.692629 -0.034473 -0.013217 0.004371 0.037178 0.001293 -0.005858 0.005751 -0.002119 -0.026205 -0.012959 0.005267 0.007691 1.876553 2.643855 0.259534 -0.008499 1.597473 0.117108 1.388332 0.000000 19 H 2.597314 6.568687 10.623745 0.110968 1.217305 0.83090115E+01 0.81506152E+02 1.814152 1.630958 -1.039180 2.390039 0.997817 3.389290 9.171552 0.520113 1.200515 -0.727784 0.035503 -0.026001 -0.023514 0.049894 -0.012201 -0.004403 -0.000531 -0.013885 -0.023049 -0.013237 -0.004765 0.018002 1.917798 2.188963 -0.289495 -0.654778 1.570647 0.154794 1.993783 -0.000001 20 H 1.581429 5.486894 12.392126 0.124164 1.040177 0.73567568E+01 0.69076633E+02 1.549919 1.474922 -0.828938 2.490079 0.999537 3.079626 7.806422 0.588272 1.108876 -0.752323 0.009792 -0.033744 0.005852 0.035620 -0.010149 -0.009465 -0.003024 -0.012022 -0.012429 -0.017096 0.002934 0.014162 1.566095 1.342246 -0.168682 -0.049704 1.849901 -0.276562 1.506139 -0.000002 21 H 12.245602 8.524895 12.747418 0.124834 1.048935 0.74344873E+01 0.70169562E+02 1.575756 1.496220 -0.839077 2.486016 0.999459 3.106049 7.960138 0.574694 1.129201 -0.747000 -0.026141 0.016852 0.013314 0.033832 -0.012265 -0.008119 -0.005241 -0.003366 -0.008601 -0.017307 0.003348 0.013960 1.592335 1.698444 -0.231379 -0.325887 1.463979 0.013926 1.614580 -0.000002 22 H 0.107349 9.427049 10.922513 0.098051 1.249843 0.86462628E+01 0.85884040E+02 1.868159 1.680034 -0.978350 2.411588 0.998216 3.468682 9.525529 0.503713 1.224163 -0.722373 -0.023406 0.038554 -0.018109 0.048602 -0.015640 -0.004595 -0.002810 -0.001031 -0.018700 -0.015520 -0.003302 0.018822 1.983969 1.599485 -0.352358 0.144724 2.405630 -0.622513 1.946792 -0.000001 23 H 4.225872 0.043589 20.025504 0.096219 1.162111 0.81984032E+01 0.81805705E+02 1.887432 1.714201 -1.301987 2.257597 0.993693 3.846761 11.222872 0.456695 1.344081 -0.693218 -0.043196 -0.012086 -0.002266 0.044912 0.003240 0.001120 -0.001834 0.020023 -0.016523 -0.008932 -0.004381 0.013313 2.004911 2.880222 0.223792 0.131903 1.651796 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-0.013884 -0.023045 -0.013237 -0.004764 0.018001 1.917818 2.188990 0.289499 -0.654793 1.570655 -0.154798 1.993809 -0.000001 27 H 4.964221 12.091244 14.523874 0.124161 1.040195 0.73569300E+01 0.69078685E+02 1.549938 1.474940 -0.828949 2.490071 0.999537 3.079661 7.806542 0.588268 1.108877 -0.752323 -0.009792 -0.033744 -0.005851 0.035620 0.010149 -0.009466 0.003024 -0.012022 -0.012429 -0.017097 0.002934 0.014163 1.566114 1.342263 0.168686 -0.049706 1.849922 0.276566 1.506158 -0.000002 28 H 7.391348 1.920545 14.168582 0.124832 1.048941 0.74345416E+01 0.70170169E+02 1.575758 1.496223 -0.839078 2.486014 0.999459 3.106060 7.960159 0.574696 1.129197 -0.747001 0.026141 0.016852 -0.013313 0.033832 0.012266 -0.008118 0.005242 -0.003366 -0.008601 -0.017308 0.003348 0.013960 1.592336 1.698445 0.231381 -0.325885 1.463983 -0.013927 1.614580 -0.000002 29 H 6.438301 2.822699 15.993487 0.098049 1.249833 0.86461537E+01 0.85882587E+02 1.868141 1.680018 -0.978290 2.411615 0.998217 3.468658 9.525407 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0.70936915E+02 1.773841 1.625514 -1.151060 2.351615 0.996238 3.531929 10.124454 0.466936 1.353613 -0.692628 -0.034473 0.013219 -0.004371 0.037178 -0.001294 0.005857 0.005751 -0.002117 -0.026210 -0.012959 0.005269 0.007690 1.876559 2.643860 -0.259532 0.008499 1.597480 0.117109 1.388337 0.000000 33 H 9.142964 6.640013 2.834255 0.110965 1.217327 0.83091609E+01 0.81507946E+02 1.814168 1.630969 -1.039178 2.390036 0.997817 3.389316 9.171627 0.520113 1.200510 -0.727785 0.035503 0.025999 0.023514 0.049893 0.012200 0.004403 -0.000531 -0.013884 -0.023045 -0.013237 -0.004764 0.018001 1.917818 2.188990 0.289499 0.654793 1.570655 0.154798 1.993809 -0.000001 34 H 8.127079 7.721806 1.065874 0.124161 1.040195 0.73569325E+01 0.69078718E+02 1.549939 1.474941 -0.828949 2.490070 0.999537 3.079661 7.806544 0.588268 1.108878 -0.752322 0.009792 0.033744 -0.005851 0.035620 0.010149 0.009466 -0.003024 -0.012022 -0.012429 -0.017097 0.002934 0.014162 1.566115 1.342263 0.168686 0.049706 1.849923 -0.276566 1.506159 -0.000002 35 H 5.699952 4.683805 0.710582 0.124832 1.048941 0.74345410E+01 0.70170160E+02 1.575758 1.496223 -0.839078 2.486014 0.999459 3.106060 7.960158 0.574696 1.129197 -0.747001 -0.026141 -0.016852 -0.013313 0.033832 0.012266 0.008118 -0.005242 -0.003366 -0.008601 -0.017308 0.003348 0.013960 1.592336 1.698444 0.231381 0.325885 1.463983 0.013927 1.614580 -0.000002 36 H 6.652999 3.781651 2.535487 0.098049 1.249832 0.86461509E+01 0.85882554E+02 1.868141 1.680018 -0.978290 2.411615 0.998217 3.468657 9.525405 0.503718 1.224154 -0.722375 -0.023405 -0.038554 0.018109 0.048602 0.015639 0.004594 -0.002812 -0.001030 -0.018704 -0.015519 -0.003303 0.018822 1.983950 1.599466 0.352354 -0.144725 2.405609 -0.622508 1.946775 -0.000001 37 H 2.319778 0.043589 6.567504 0.096219 1.162111 0.81984027E+01 0.81805696E+02 1.887432 1.714201 -1.301986 2.257597 0.993693 3.846761 11.222871 0.456695 1.344081 -0.693218 0.043196 -0.012086 -0.002266 0.044912 -0.003240 -0.001120 -0.001834 0.020023 -0.016523 -0.008932 -0.004381 0.013313 2.004911 2.880221 -0.223792 -0.131903 1.651796 -0.137383 1.482715 0.000000 38 H 12.544084 2.481915 5.593145 0.092734 1.157462 0.80293003E+01 0.79668174E+02 1.876147 1.692040 -1.241633 2.278807 0.995261 3.847936 11.179212 0.461662 1.337134 -0.694411 -0.017174 0.038412 -0.016564 0.045220 -0.003139 0.002259 -0.009081 0.008668 -0.013019 -0.012406 0.002344 0.010062 2.003936 1.683320 -0.290468 0.086515 2.621033 -0.555049 1.707455 0.000000 39 H 4.470679 11.997462 6.694009 0.137724 1.056400 0.73201216E+01 0.70936900E+02 1.773841 1.625514 -1.151060 2.351615 0.996238 3.531929 10.124454 0.466936 1.353613 -0.692628 -0.034473 -0.013219 -0.004371 0.037178 0.001294 0.005857 -0.005751 -0.002117 -0.026210 -0.012959 0.005269 0.007690 1.876559 2.643860 0.259532 0.008499 1.597480 -0.117109 1.388337 0.000000 40 H 2.597314 -0.035663 2.834255 0.110965 1.217327 0.83091608E+01 0.81507943E+02 1.814168 1.630969 -1.039178 2.390036 0.997817 3.389316 9.171626 0.520113 1.200510 -0.727785 0.035503 -0.025999 0.023514 0.049893 -0.012200 0.004403 0.000531 -0.013884 -0.023045 -0.013237 -0.004764 0.018001 1.917818 2.188990 -0.289499 0.654792 1.570655 -0.154798 1.993809 -0.000001 41 H 1.581429 12.091244 1.065874 0.124161 1.040195 0.73569307E+01 0.69078696E+02 1.549938 1.474940 -0.828949 2.490070 0.999537 3.079661 7.806543 0.588268 1.108878 -0.752323 0.009792 -0.033744 -0.005851 0.035620 -0.010149 0.009466 0.003024 -0.012022 -0.012429 -0.017097 0.002934 0.014162 1.566115 1.342263 -0.168686 0.049706 1.849923 0.276566 1.506159 -0.000002 42 H 12.245602 1.920545 0.710582 0.124832 1.048941 0.74345409E+01 0.70170159E+02 1.575758 1.496223 -0.839078 2.486014 0.999459 3.106060 7.960158 0.574696 1.129197 -0.747001 -0.026141 0.016852 -0.013313 0.033832 -0.012266 0.008118 0.005242 -0.003366 -0.008601 -0.017308 0.003348 0.013960 1.592336 1.698444 -0.231381 0.325885 1.463983 -0.013927 1.614580 -0.000002 43 H 0.107349 2.822699 2.535487 0.098049 1.249833 0.86461537E+01 0.85882587E+02 1.868141 1.680018 -0.978290 2.411615 0.998217 3.468658 9.525407 0.503718 1.224154 -0.722375 -0.023405 0.038554 0.018109 0.048602 -0.015639 0.004594 0.002812 -0.001030 -0.018704 -0.015519 -0.003303 0.018822 1.983950 1.599466 -0.352354 -0.144725 2.405609 0.622508 1.946775 -0.000001 44 H 10.771522 6.560761 20.025504 0.096219 1.162111 0.81984027E+01 0.81805696E+02 1.887432 1.714201 -1.301986 2.257597 0.993693 3.846761 11.222871 0.456695 1.344081 -0.693218 -0.043196 0.012086 -0.002266 0.044912 -0.003240 0.001120 0.001834 0.020023 -0.016523 -0.008932 -0.004381 0.013313 2.004911 2.880221 -0.223792 0.131903 1.651796 0.137383 1.482715 0.000000 45 H 0.547216 4.122435 19.051145 0.092734 1.157462 0.80293003E+01 0.79668174E+02 1.876147 1.692040 -1.241633 2.278807 0.995261 3.847936 11.179212 0.461662 1.337134 -0.694411 0.017174 -0.038412 -0.016564 0.045220 -0.003139 -0.002259 0.009081 0.008668 -0.013019 -0.012406 0.002344 0.010062 2.003936 1.683320 -0.290468 -0.086515 2.621033 0.555049 1.707455 0.000000 46 H 8.620621 7.815588 20.152009 0.137724 1.056400 0.73201222E+01 0.70936905E+02 1.773841 1.625514 -1.151060 2.351615 0.996238 3.531929 10.124453 0.466936 1.353613 -0.692628 0.034473 0.013219 -0.004371 0.037178 0.001294 -0.005857 0.005751 -0.002117 -0.026210 -0.012959 0.005269 0.007690 1.876559 2.643859 0.259532 -0.008499 1.597479 0.117109 1.388337 0.000000 47 H 10.493986 6.640013 16.292255 0.110965 1.217327 0.83091608E+01 0.81507943E+02 1.814168 1.630969 -1.039178 2.390036 0.997817 3.389316 9.171626 0.520113 1.200510 -0.727785 -0.035503 0.025999 0.023514 0.049893 -0.012200 -0.004403 -0.000531 -0.013884 -0.023045 -0.013237 -0.004764 0.018001 1.917818 2.188990 -0.289499 -0.654792 1.570655 0.154798 1.993809 -0.000001 48 H 11.509871 7.721806 14.523874 0.124161 1.040195 0.73569307E+01 0.69078696E+02 1.549938 1.474940 -0.828949 2.490070 0.999537 3.079661 7.806543 0.588268 1.108878 -0.752323 -0.009792 0.033744 -0.005851 0.035620 -0.010149 -0.009466 -0.003024 -0.012022 -0.012429 -0.017097 0.002934 0.014163 1.566115 1.342263 -0.168686 -0.049706 1.849923 -0.276566 1.506159 -0.000002 49 H 0.845698 4.683805 14.168582 0.124832 1.048941 0.74345415E+01 0.70170169E+02 1.575758 1.496223 -0.839078 2.486014 0.999459 3.106060 7.960159 0.574696 1.129197 -0.747001 0.026141 -0.016852 -0.013313 0.033832 -0.012266 -0.008118 -0.005242 -0.003366 -0.008601 -0.017308 0.003348 0.013960 1.592336 1.698445 -0.231381 -0.325885 1.463983 0.013927 1.614580 -0.000002 50 H 12.983951 3.781651 15.993487 0.098049 1.249833 0.86461537E+01 0.85882587E+02 1.868141 1.680018 -0.978290 2.411615 0.998217 3.468658 9.525407 0.503718 1.224154 -0.722375 0.023405 -0.038554 0.018109 0.048602 -0.015639 -0.004594 -0.002812 -0.001030 -0.018704 -0.015519 -0.003303 0.018822 1.983950 1.599466 -0.352354 0.144725 2.405609 -0.622508 1.946775 -0.000001 51 H 8.865428 13.165111 6.890496 0.096217 1.162135 0.81985540E+01 0.81807127E+02 1.887409 1.714179 -1.302045 2.257566 0.993692 3.846762 11.222664 0.456716 1.344022 -0.693230 0.043196 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2.078807 0.998615 27.486104 74.605400 0.658387 0.389481 -1.104026 0.096088 0.081186 0.098567 0.159811 -0.061200 -0.042056 -0.019686 -0.015525 -0.046870 -0.083589 0.011718 0.071872 10.547282 12.404164 -1.524990 0.766537 11.526908 3.855131 7.710775 0.000001 172 N 11.572709 5.033836 16.243806 -0.198407 32.058734 0.45279468E+03 0.10559137E+05 8.385402 6.873845 0.053115 2.048867 0.998861 26.900690 72.556952 0.671196 0.391318 -1.100815 0.074471 0.075395 -0.103182 0.147908 -0.047413 0.036277 0.041394 0.003337 -0.093160 -0.086486 0.023404 0.063081 9.389352 8.621523 -1.348055 -3.008935 9.015474 -2.335363 10.531058 -0.000001 173 N 7.578554 11.820466 7.504719 -0.233140 36.289127 0.50183400E+03 0.11986626E+05 9.109339 7.219509 0.157429 2.078815 0.998614 27.485885 74.604382 0.658389 0.389481 -1.104027 -0.096103 0.081193 -0.098575 0.159828 0.061219 -0.042060 0.019675 -0.015526 -0.046816 -0.083600 0.011714 0.071885 10.547127 12.403846 1.525361 0.766386 11.526785 -3.855061 7.710750 0.000001 174 N 8.064241 11.638186 10.672194 -0.198419 32.059014 0.45278991E+03 0.10558985E+05 8.385369 6.873733 0.053325 2.048923 0.998861 26.900727 72.556618 0.671214 0.391309 -1.100822 -0.074474 0.075396 0.103165 0.147898 0.047421 0.036277 -0.041371 0.003349 -0.093118 -0.086470 0.023389 0.063081 9.389417 8.621563 1.347839 -3.009139 9.015495 2.335567 10.531195 -0.000001 175 N 5.512746 7.992584 20.962719 -0.233140 36.289127 0.50183400E+03 0.11986626E+05 9.109339 7.219509 0.157429 2.078815 0.998614 27.485885 74.604383 0.658389 0.389481 -1.104027 0.096103 -0.081193 -0.098575 0.159828 0.061219 0.042060 -0.019675 -0.015526 -0.046816 -0.083600 0.011714 0.071885 10.547127 12.403846 1.525361 -0.766386 11.526785 3.855061 7.710750 0.000001 176 N 5.027059 8.174864 24.130194 -0.198419 32.059013 0.45278989E+03 0.10558984E+05 8.385369 6.873733 0.053325 2.048923 0.998861 26.900726 72.556616 0.671214 0.391309 -1.100822 0.074474 -0.075396 0.103165 0.147898 0.047421 -0.036277 0.041371 0.003349 -0.093118 -0.086470 0.023389 0.063081 9.389417 8.621563 1.347839 3.009139 9.015495 -2.335567 10.531195 -0.000000 177 O 8.959686 12.647330 22.515234 -0.581767 34.325594 0.50147785E+03 0.11874002E+05 8.417977 6.923875 0.437203 2.176948 0.996000 28.140356 73.952928 0.721577 0.358491 -1.136832 -0.000063 -0.010837 -0.024141 0.026462 0.059376 0.019767 -0.006043 0.066115 0.104894 -0.087358 0.028223 0.059136 9.613718 11.058399 0.602285 5.000944 6.420494 1.375303 11.362261 -0.000001 178 O 8.721424 11.144180 20.972947 -0.535435 30.489652 0.46963284E+03 0.10941906E+05 7.756303 6.716272 0.567620 2.242599 0.995918 27.116374 70.748861 0.729864 0.360188 -1.135196 0.014211 0.003029 0.021276 0.025765 -0.017195 -0.044986 0.006960 -0.045611 -0.165995 -0.079391 0.018319 0.061072 8.561189 8.766332 -1.997497 0.119072 11.390987 1.440367 5.526249 0.000002 179 O 5.974869 10.975109 22.480512 -0.575800 33.738375 0.51426355E+03 0.12260767E+05 8.358219 7.069909 0.448034 2.186960 0.995589 28.080713 74.191426 0.704857 0.364480 -1.131474 0.006662 0.003316 -0.030168 0.031072 -0.062591 0.009487 -0.001468 -0.028160 0.079957 -0.077886 0.025117 0.052768 9.375040 7.715108 -0.546534 1.616618 10.351106 -3.962845 10.058907 -0.000001 180 O 4.283473 11.066249 21.085994 -0.543518 33.323157 0.49182537E+03 0.11554495E+05 8.170061 6.819410 0.534762 2.226403 0.997584 27.142431 70.362508 0.735279 0.354580 -1.143359 0.020734 -0.012146 0.002886 0.024203 0.035249 0.011096 0.025419 0.024137 -0.140554 -0.056442 -0.009387 0.065829 9.256974 12.398143 2.850017 1.235389 9.703551 -0.959171 5.669228 0.000002 181 O 4.131614 7.165720 9.057234 -0.581767 34.325592 0.50147782E+03 0.11874001E+05 8.417977 6.923875 0.437204 2.176948 0.996000 28.140354 73.952923 0.721577 0.358491 -1.136832 0.000063 0.010837 -0.024141 0.026462 0.059376 -0.019767 0.006043 0.066115 0.104894 -0.087358 0.028223 0.059136 9.613718 11.058399 0.602285 -5.000944 6.420494 -1.375303 11.362262 -0.000001 182 O 4.369876 8.668870 7.514947 -0.535435 30.489658 0.46963295E+03 0.10941910E+05 7.756305 6.716273 0.567620 2.242599 0.995918 27.116376 70.748870 0.729864 0.360188 -1.135196 -0.014211 -0.003029 0.021276 0.025765 -0.017195 0.044986 -0.006960 -0.045611 -0.165995 -0.079391 0.018319 0.061072 8.561191 8.766333 -1.997497 -0.119072 11.390988 -1.440367 5.526250 0.000002 183 O 7.116431 8.837941 9.022512 -0.575800 33.738380 0.51426363E+03 0.12260770E+05 8.358221 7.069910 0.448034 2.186960 0.995589 28.080713 74.191430 0.704857 0.364480 -1.131474 -0.006662 -0.003316 -0.030168 0.031072 -0.062591 -0.009487 0.001468 -0.028160 0.079957 -0.077886 0.025117 0.052768 9.375042 7.715109 -0.546534 -1.616618 10.351107 3.962846 10.058909 -0.000001 184 O 8.807827 8.746801 7.627994 -0.543518 33.323158 0.49182539E+03 0.11554495E+05 8.170062 6.819410 0.534762 2.226403 0.997584 27.142431 70.362509 0.735279 0.354580 -1.143359 -0.020734 0.012146 0.002886 0.024203 0.035249 -0.011096 -0.025419 0.024137 -0.140554 -0.056442 -0.009387 0.065829 9.256974 12.398144 2.850017 -1.235389 9.703551 0.959171 5.669228 0.000002 185 O 2.414036 0.561370 17.858766 -0.581746 34.323926 0.50144782E+03 0.11873106E+05 8.417703 6.923665 0.437690 2.177119 0.996007 28.139573 73.950144 0.721589 0.358490 -1.136833 -0.000055 0.010846 0.024139 0.026464 -0.059372 -0.019765 -0.006042 0.066133 0.104880 -0.087356 0.028220 0.059136 9.613395 11.057908 -0.602303 -5.000649 6.420319 1.375390 11.361959 -0.000001 186 O 2.175774 2.064520 19.401053 -0.535467 30.489320 0.46962304E+03 0.10941596E+05 7.756116 6.716083 0.567985 2.242697 0.995926 27.116579 70.748594 0.729896 0.360175 -1.135209 0.014195 -0.003029 -0.021263 0.025745 0.017174 0.044998 0.006970 -0.045618 -0.165982 -0.079398 0.018336 0.061062 8.561024 8.766446 1.997628 -0.119085 11.390599 1.440277 5.526026 0.000002 187 O 12.520519 2.233591 17.893488 -0.575797 33.736802 0.51423482E+03 0.12259890E+05 8.357884 7.069647 0.448227 2.187022 0.995592 28.080330 74.189409 0.704881 0.364473 -1.131481 0.006667 -0.003322 0.030162 0.031068 0.062607 -0.009490 -0.001457 -0.028147 0.079982 -0.077905 0.025130 0.052775 9.374633 7.714836 0.546537 -1.616669 10.350512 -3.962530 10.058552 -0.000001 188 O 10.829123 2.142451 19.288006 -0.543479 33.322767 0.49181243E+03 0.11554129E+05 8.170042 6.819346 0.534181 2.226228 0.997588 27.141908 70.361246 0.735277 0.354582 -1.143355 0.020747 0.012175 -0.002927 0.024233 -0.035251 -0.011092 0.025382 0.024073 -0.140606 -0.056427 -0.009393 0.065820 9.257017 12.398045 -2.850219 -1.235342 9.703912 -0.959156 5.669094 0.000002 189 O 10.677264 6.042980 4.400766 -0.581746 34.323920 0.50144773E+03 0.11873103E+05 8.417702 6.923664 0.437690 2.177119 0.996007 28.139571 73.950136 0.721589 0.358490 -1.136833 0.000055 -0.010846 0.024139 0.026464 -0.059372 0.019765 0.006042 0.066133 0.104880 -0.087356 0.028220 0.059136 9.613394 11.057906 -0.602303 5.000648 6.420318 -1.375390 11.361957 -0.000001 190 O 10.915526 4.539830 5.943053 -0.535467 30.489324 0.46962313E+03 0.10941598E+05 7.756117 6.716084 0.567984 2.242697 0.995926 27.116581 70.748601 0.729896 0.360175 -1.135209 -0.014195 0.003029 -0.021263 0.025745 0.017174 -0.044998 -0.006970 -0.045618 -0.165982 -0.079398 0.018336 0.061062 8.561024 8.766447 1.997629 0.119085 11.390600 -1.440277 5.526026 0.000002 191 O 0.570781 4.370759 4.435488 -0.575797 33.736803 0.51423484E+03 0.12259890E+05 8.357884 7.069647 0.448227 2.187022 0.995592 28.080330 74.189410 0.704881 0.364473 -1.131481 -0.006667 0.003322 0.030162 0.031068 0.062607 0.009490 0.001457 -0.028147 0.079982 -0.077905 0.025130 0.052775 9.374634 7.714837 0.546537 1.616669 10.350512 3.962530 10.058552 -0.000001 192 O 2.262177 4.461899 5.830006 -0.543479 33.322767 0.49181244E+03 0.11554129E+05 8.170042 6.819346 0.534181 2.226229 0.997588 27.141908 70.361246 0.735277 0.354582 -1.143355 -0.020747 -0.012175 -0.002927 0.024233 -0.035251 0.011092 -0.025382 0.024073 -0.140606 -0.056427 -0.009393 0.065820 9.257017 12.398045 -2.850219 1.235342 9.703912 0.959156 5.669094 0.000002 193 O 4.131614 0.561370 4.400766 -0.581746 34.323928 0.50144787E+03 0.11873107E+05 8.417704 6.923665 0.437690 2.177118 0.996007 28.139573 73.950146 0.721589 0.358490 -1.136833 0.000055 0.010846 0.024139 0.026464 0.059372 0.019765 -0.006042 0.066133 0.104880 -0.087356 0.028220 0.059136 9.613396 11.057909 0.602303 5.000649 6.420319 1.375390 11.361959 -0.000001 194 O 4.369876 2.064520 5.943053 -0.535467 30.489320 0.46962305E+03 0.10941596E+05 7.756116 6.716083 0.567984 2.242697 0.995926 27.116579 70.748594 0.729896 0.360175 -1.135209 -0.014195 -0.003029 -0.021263 0.025745 -0.017174 -0.044998 0.006970 -0.045618 -0.165982 -0.079398 0.018336 0.061062 8.561024 8.766446 -1.997628 0.119084 11.390599 1.440277 5.526026 0.000002 195 O 7.116431 2.233591 4.435488 -0.575797 33.736801 0.51423480E+03 0.12259889E+05 8.357884 7.069647 0.448227 2.187022 0.995592 28.080330 74.189408 0.704881 0.364473 -1.131481 -0.006667 -0.003322 0.030162 0.031068 -0.062607 0.009489 -0.001457 -0.028147 0.079982 -0.077905 0.025130 0.052775 9.374633 7.714836 -0.546537 1.616669 10.350511 -3.962530 10.058552 -0.000001 196 O 8.807827 2.142451 5.830006 -0.543479 33.322768 0.49181245E+03 0.11554129E+05 8.170042 6.819346 0.534181 2.226229 0.997588 27.141908 70.361247 0.735277 0.354582 -1.143355 -0.020747 0.012175 -0.002927 0.024233 0.035251 0.011092 0.025382 0.024073 -0.140606 -0.056427 -0.009393 0.065820 9.257018 12.398045 2.850219 1.235342 9.703913 -0.959156 5.669095 0.000002 197 O 8.959686 6.042980 17.858766 -0.581746 34.323924 0.50144780E+03 0.11873106E+05 8.417703 6.923665 0.437690 2.177119 0.996007 28.139572 73.950141 0.721589 0.358490 -1.136833 -0.000055 -0.010846 0.024139 0.026464 0.059372 -0.019765 0.006042 0.066133 0.104880 -0.087356 0.028220 0.059136 9.613395 11.057908 0.602303 -5.000649 6.420319 -1.375390 11.361958 -0.000001 198 O 8.721424 4.539830 19.401053 -0.535467 30.489318 0.46962303E+03 0.10941595E+05 7.756116 6.716083 0.567984 2.242697 0.995926 27.116579 70.748593 0.729896 0.360175 -1.135209 0.014195 0.003029 -0.021263 0.025745 -0.017174 0.044998 -0.006970 -0.045618 -0.165982 -0.079398 0.018336 0.061062 8.561023 8.766446 -1.997628 -0.119084 11.390598 -1.440277 5.526025 0.000002 199 O 5.974869 4.370759 17.893488 -0.575797 33.736806 0.51423488E+03 0.12259892E+05 8.357885 7.069648 0.448227 2.187022 0.995592 28.080330 74.189412 0.704881 0.364473 -1.131481 0.006667 0.003322 0.030162 0.031068 -0.062607 -0.009490 0.001457 -0.028147 0.079982 -0.077905 0.025130 0.052775 9.374635 7.714837 -0.546537 -1.616669 10.350513 3.962531 10.058553 -0.000001 200 O 4.283473 4.461899 19.288006 -0.543479 33.322769 0.49181247E+03 0.11554130E+05 8.170042 6.819346 0.534181 2.226228 0.997588 27.141909 70.361249 0.735277 0.354582 -1.143355 0.020747 -0.012175 -0.002927 0.024233 0.035251 -0.011092 -0.025382 0.024073 -0.140606 -0.056427 -0.009393 0.065820 9.257018 12.398045 2.850219 -1.235342 9.703913 0.959156 5.669095 0.000002 201 O 10.677264 12.647330 9.057234 -0.581767 34.325593 0.50147783E+03 0.11874002E+05 8.417977 6.923875 0.437203 2.176948 0.996000 28.140355 73.952925 0.721577 0.358491 -1.136832 0.000063 -0.010837 -0.024141 0.026462 -0.059376 -0.019767 -0.006043 0.066115 0.104894 -0.087358 0.028223 0.059136 9.613718 11.058398 -0.602285 -5.000944 6.420493 1.375303 11.362261 -0.000001 202 O 10.915526 11.144180 7.514947 -0.535435 30.489657 0.46963294E+03 0.10941909E+05 7.756304 6.716273 0.567620 2.242599 0.995918 27.116376 70.748869 0.729864 0.360188 -1.135196 -0.014211 0.003029 0.021276 0.025765 0.017195 0.044986 0.006960 -0.045611 -0.165995 -0.079391 0.018319 0.061072 8.561190 8.766333 1.997497 -0.119072 11.390988 1.440367 5.526250 0.000002 203 O 0.570781 10.975109 9.022512 -0.575800 33.738377 0.51426358E+03 0.12260768E+05 8.358220 7.069909 0.448034 2.186960 0.995589 28.080713 74.191428 0.704857 0.364480 -1.131474 -0.006662 0.003316 -0.030168 0.031072 0.062591 -0.009487 -0.001468 -0.028160 0.079957 -0.077886 0.025117 0.052768 9.375041 7.715108 0.546534 -1.616618 10.351106 -3.962845 10.058908 -0.000001 204 O 2.262177 11.066249 7.627994 -0.543518 33.323161 0.49182544E+03 0.11554497E+05 8.170062 6.819411 0.534762 2.226403 0.997584 27.142432 70.362513 0.735279 0.354580 -1.143359 -0.020734 -0.012146 0.002886 0.024203 -0.035249 -0.011096 0.025419 0.024137 -0.140554 -0.056442 -0.009387 0.065829 9.256975 12.398144 -2.850018 -1.235389 9.703552 -0.959172 5.669228 0.000002 205 O 2.414036 7.165720 22.515234 -0.581767 34.325598 0.50147791E+03 0.11874004E+05 8.417978 6.923876 0.437203 2.176948 0.996000 28.140356 73.952931 0.721577 0.358491 -1.136832 -0.000063 0.010837 -0.024141 0.026462 -0.059376 0.019767 0.006043 0.066115 0.104894 -0.087358 0.028223 0.059136 9.613719 11.058400 -0.602285 5.000945 6.420494 -1.375303 11.362263 -0.000001 206 O 2.175774 8.668870 20.972947 -0.535435 30.489653 0.46963286E+03 0.10941907E+05 7.756304 6.716273 0.567620 2.242599 0.995918 27.116373 70.748861 0.729864 0.360188 -1.135196 0.014211 -0.003029 0.021276 0.025765 0.017195 -0.044986 -0.006960 -0.045611 -0.165995 -0.079391 0.018319 0.061072 8.561190 8.766332 1.997497 0.119072 11.390988 -1.440367 5.526250 0.000002 207 O 12.520519 8.837941 22.480512 -0.575800 33.738377 0.51426358E+03 0.12260768E+05 8.358220 7.069909 0.448034 2.186960 0.995589 28.080713 74.191428 0.704857 0.364480 -1.131474 0.006662 -0.003316 -0.030168 0.031072 0.062591 0.009487 0.001468 -0.028160 0.079957 -0.077886 0.025117 0.052768 9.375041 7.715108 0.546534 1.616618 10.351106 3.962845 10.058908 -0.000001 208 O 10.829123 8.746801 21.085994 -0.543518 33.323157 0.49182538E+03 0.11554495E+05 8.170061 6.819410 0.534762 2.226403 0.997584 27.142432 70.362510 0.735279 0.354580 -1.143359 0.020734 0.012146 0.002886 0.024203 -0.035249 0.011096 -0.025419 0.024137 -0.140554 -0.056442 -0.009387 0.065829 9.256974 12.398143 -2.850017 1.235389 9.703550 0.959171 5.669228 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000017 The total net atomic charge of the unit cell is -0.000002 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= 414884 The rms potential error without charges in kcal/mol is= 7.57840 The rms potential error with partial charges in kcal/mol is= 0.83408 The RRMSE value at monopole order= 0.11006 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.82687 The RRMSE value at monopole order with cloud penetration is= 0.10911 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.30383 The RRMSE value at dipole order= 0.04009 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.28826 The RRMSE value at dipole order with cloud penetration= 0.03804 ****************************************************** 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.