328 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.141000 0.000000 0.000000 }, { 0.000000 13.279000 0.000000 }, { 0.000000 0.000000 32.181000 }] Tb 12.703010 2.558465 15.000208 2.074848 Tb 0.637207 12.772937 23.638554 1.977273 Tb 0.437990 4.081035 31.090708 2.074848 Tb 12.503793 7.145563 7.548054 1.977273 Tb 6.132510 10.720535 1.090292 2.074848 Tb 7.207707 0.506063 24.632946 1.977273 Tb 7.008490 9.197965 17.180792 2.074848 Tb 5.933293 6.133437 8.542446 1.977274 Tb 0.437990 10.720535 17.180792 2.074848 Tb 12.503793 0.506063 8.542446 1.977273 Tb 12.703010 9.197965 1.090292 2.074848 Tb 0.637207 6.133437 24.632946 1.977273 Tb 7.008490 2.558465 31.090708 2.074848 Tb 5.933293 12.772937 7.548054 1.977273 Tb 6.132510 4.081035 15.000208 2.074848 Tb 7.207707 7.145563 23.638554 1.977273 H 3.520474 4.429874 25.220250 0.311574 H 2.269451 7.505291 16.553906 0.311579 H 12.143598 2.720867 19.601447 0.331320 H 4.437716 7.388436 15.639966 0.092546 H 5.707136 3.763269 25.719055 0.107401 H 12.388021 2.497780 21.960314 0.095587 H 9.620526 2.209626 9.129750 0.311574 H 10.871549 12.413209 0.463406 0.311579 H 0.997402 3.918633 3.510947 0.331320 H 8.703284 12.530064 31.730466 0.092546 H 7.433864 2.876231 9.628555 0.107401 H 0.752979 4.141720 5.869814 0.095587 H 10.090974 8.849126 23.051250 0.311574 H 8.839951 5.773709 31.717594 0.311579 H 5.573098 10.558133 28.670053 0.331320 H 11.008216 5.890564 0.450534 0.092546 H 12.277636 9.515731 22.552445 0.107401 H 5.817521 10.781220 26.311186 0.095587 H 3.050026 11.069374 6.960750 0.311574 H 4.301049 0.865791 15.627094 0.311579 H 7.567902 9.360367 12.579553 0.331320 H 2.132784 0.748936 16.541034 0.092546 H 0.863364 10.402769 6.461945 0.107401 H 7.323479 9.137280 10.220686 0.095587 H 9.620526 8.849126 6.960750 0.311573 H 10.871549 5.773709 15.627094 0.311579 H 0.997402 10.558133 12.579553 0.331320 H 8.703284 5.890564 16.541034 0.092546 H 7.433864 9.515731 6.461945 0.107401 H 0.752979 10.781220 10.220686 0.095588 H 3.520474 11.069374 23.051250 0.311574 H 2.269451 0.865791 31.717594 0.311579 H 12.143598 9.360367 28.670053 0.331320 H 4.437716 0.748936 0.450534 0.092546 H 5.707136 10.402769 22.552445 0.107401 H 12.388021 9.137280 26.311186 0.095588 H 3.050026 4.429874 9.129750 0.311574 H 4.301049 7.505291 0.463406 0.311579 H 7.567902 2.720867 3.510947 0.331320 H 2.132784 7.388436 31.730466 0.092546 H 0.863364 3.763269 9.628555 0.107401 H 7.323479 2.497780 5.869814 0.095587 H 10.090974 2.209626 25.220250 0.311574 H 8.839951 12.413209 16.553906 0.311579 H 5.573098 3.918633 19.601447 0.331320 H 11.008216 12.530064 15.639966 0.092546 H 12.277636 2.876231 25.719055 0.107401 H 5.817521 4.141720 21.960314 0.095588 C 2.944898 3.340996 15.189432 0.653155 C 4.006691 0.235038 23.820376 0.637943 C 3.124930 2.618619 24.496177 0.004842 C 4.030345 1.589496 24.422161 -0.024116 C 0.689903 11.951100 20.434935 0.663601 C 1.726727 2.808509 24.071388 0.669457 C 0.649165 5.376667 16.769519 0.616361 C 12.846642 0.873758 19.385834 0.049507 C 2.011887 5.570540 16.141990 0.034047 C 12.815103 0.764870 17.899072 0.637379 C 2.893648 4.763177 15.543423 -0.042268 C 3.827973 6.687304 15.697892 0.224989 C 5.054029 3.232109 25.326447 0.261777 C 0.077532 0.034525 20.389882 -0.012922 C 12.586450 1.851093 21.323131 0.205386 C 10.196102 3.298504 31.279932 0.653155 C 9.134309 6.404462 7.729876 0.637943 C 10.016070 4.020881 8.405677 0.004842 C 9.110655 5.050004 8.331661 -0.024116 C 12.451097 7.967400 4.344435 0.663601 C 11.414273 3.830991 7.980888 0.669457 C 12.491835 1.262833 0.679019 0.616362 C 0.294358 5.765742 3.295334 0.049507 C 11.129113 1.068960 0.051490 0.034047 C 0.325897 5.874630 1.808572 0.637379 C 10.247352 1.876323 31.633923 -0.042267 C 9.313027 13.231196 31.788392 0.224989 C 8.086971 3.407391 9.235947 0.261777 C 13.063468 6.604975 4.299382 -0.012922 C 0.554550 4.788407 5.232631 0.205386 C 9.515398 9.938004 0.901068 0.653155 C 10.577191 13.043962 24.451124 0.637942 C 9.695430 10.660381 23.775323 0.004842 C 10.600845 11.689504 23.849339 -0.024116 C 7.260403 1.327900 27.836565 0.663601 C 8.297227 10.470492 24.200112 0.669457 C 7.219665 7.902333 31.501981 0.616362 C 6.276142 12.405242 28.885666 0.049507 C 8.582387 7.708460 32.129510 0.034047 C 6.244603 12.514130 30.372428 0.637379 C 9.464148 8.515823 0.547077 -0.042267 C 10.398473 6.591696 0.392608 0.224989 C 11.624529 10.046891 22.945053 0.261777 C 6.648032 -0.034525 27.881618 -0.012922 C 6.015950 11.427907 26.948369 0.205386 C 3.625602 9.980496 16.991568 0.653155 C 2.563809 6.874538 8.360624 0.637943 C 3.445570 9.258119 7.684823 0.004842 C 2.540155 8.228996 7.758839 -0.024116 C 5.880597 5.311600 11.746065 0.663601 C 4.843773 9.448009 8.109612 0.669457 C 5.921335 12.016167 15.411481 0.616362 C 6.864858 7.513258 12.795166 0.049507 C 4.558613 12.210040 16.039010 0.034047 C 6.896397 7.404370 14.281928 0.637379 C 3.676852 11.402677 16.637577 -0.042267 C 2.742527 0.047804 16.483108 0.224989 C 1.516471 9.871609 6.854553 0.261777 C 6.492968 6.674025 11.791118 -0.012922 C 7.125050 8.490593 10.857869 0.205386 C 10.196102 9.938004 16.991568 0.653155 C 9.134309 13.043962 8.360624 0.637943 C 10.016070 10.660381 7.684823 0.004842 C 9.110655 11.689504 7.758839 -0.024116 C 12.451097 1.327900 11.746065 0.663601 C 11.414273 10.470492 8.109612 0.669457 C 12.491835 7.902333 15.411481 0.616361 C 0.294358 12.405242 12.795166 0.049507 C 11.129113 7.708460 16.039010 0.034046 C 0.325897 12.514130 14.281928 0.637379 C 10.247352 8.515823 16.637577 -0.042267 C 9.313027 6.591696 16.483108 0.224989 C 8.086971 10.046891 6.854553 0.261777 C 13.063468 -0.034525 11.791118 -0.012922 C 0.554550 11.427907 10.857869 0.205386 C 2.944898 9.980496 0.901068 0.653155 C 4.006691 6.874538 24.451124 0.637943 C 3.124930 9.258119 23.775323 0.004842 C 4.030345 8.228996 23.849339 -0.024116 C 0.689903 5.311600 27.836565 0.663601 C 1.726727 9.448009 24.200112 0.669457 C 0.649165 12.016167 31.501981 0.616362 C 12.846642 7.513258 28.885666 0.049507 C 2.011887 12.210040 32.129510 0.034046 C 12.815103 7.404370 30.372428 0.637379 C 2.893648 11.402677 0.547077 -0.042267 C 3.827973 0.047804 0.392608 0.224989 C 5.054029 9.871609 22.945053 0.261777 C 0.077532 6.674025 27.881618 -0.012922 C 12.586450 8.490593 26.948369 0.205386 C 3.625602 3.340996 31.279932 0.653155 C 2.563809 0.235038 7.729876 0.637943 C 3.445570 2.618619 8.405677 0.004842 C 2.540155 1.589496 8.331661 -0.024116 C 5.880597 11.951100 4.344435 0.663601 C 4.843773 2.808509 7.980888 0.669457 C 5.921335 5.376667 0.679019 0.616362 C 6.864858 0.873758 3.295334 0.049507 C 4.558613 5.570540 0.051490 0.034046 C 6.896397 0.764870 1.808572 0.637379 C 3.676852 4.763177 31.633923 -0.042267 C 2.742527 6.687304 31.788392 0.224989 C 1.516471 3.232109 9.235947 0.261777 C 6.492968 0.034525 4.299382 -0.012922 C 7.125050 1.851093 5.232631 0.205386 C 9.515398 3.298504 15.189432 0.653155 C 10.577191 6.404462 23.820376 0.637943 C 9.695430 4.020881 24.496177 0.004842 C 10.600845 5.050004 24.422161 -0.024116 C 7.260403 7.967400 20.434935 0.663601 C 8.297227 3.830991 24.071388 0.669457 C 7.219665 1.262833 16.769519 0.616361 C 6.276142 5.765742 19.385834 0.049507 C 8.582387 1.068960 16.141990 0.034047 C 6.244603 5.874630 17.899072 0.637379 C 9.464148 1.876323 15.543423 -0.042267 C 10.398473 13.231196 15.697892 0.224989 C 11.624529 3.407391 25.326447 0.261777 C 6.648032 6.604975 20.389882 -0.012922 C 6.015950 4.788407 21.323131 0.205386 N 13.046385 0.655983 21.596669 -0.439725 N 3.827973 3.642430 25.059345 -0.207851 N 4.060569 5.460325 15.266666 -0.471455 N 5.239317 1.973259 24.962802 -0.445159 N 2.615059 6.790881 16.222442 -0.215376 N 12.440585 2.015752 19.994055 -0.231094 N 0.094615 5.983517 5.506169 -0.439725 N 9.313027 2.997070 8.968845 -0.207851 N 9.080431 1.179175 31.357166 -0.471455 N 7.901683 4.666241 8.872302 -0.445159 N 10.525941 13.127619 0.131942 -0.215376 N 0.700415 4.623748 3.903555 -0.231094 N 6.475885 12.623017 26.674831 -0.439725 N 10.398473 9.636570 23.212155 -0.207851 N 10.631069 7.818675 0.823834 -0.471455 N 11.809817 11.305741 23.308698 -0.445159 N 9.185559 6.488119 32.049058 -0.215376 N 5.870085 11.263248 28.277445 -0.231094 N 6.665115 7.295483 10.584331 -0.439725 N 2.742527 10.281930 7.121655 -0.207851 N 2.509931 12.099825 16.914334 -0.471455 N 1.331183 8.612759 7.218198 -0.445159 N 3.955441 0.151381 15.958558 -0.215376 N 7.270915 8.655252 12.186945 -0.231094 N 0.094615 12.623017 10.584331 -0.439725 N 9.313027 9.636570 7.121655 -0.207851 N 9.080431 7.818675 16.914334 -0.471455 N 7.901683 11.305741 7.218198 -0.445159 N 10.525941 6.488119 15.958558 -0.215376 N 0.700415 11.263248 12.186945 -0.231094 N 13.046385 7.295483 26.674831 -0.439725 N 3.827973 10.281930 23.212155 -0.207851 N 4.060569 12.099825 0.823834 -0.471455 N 5.239317 8.612759 23.308698 -0.445159 N 2.615059 0.151381 32.049058 -0.215376 N 12.440585 8.655252 28.277445 -0.231094 N 6.665115 0.655983 5.506169 -0.439725 N 2.742527 3.642430 8.968845 -0.207851 N 2.509931 5.460325 31.357166 -0.471455 N 1.331183 1.973259 8.872302 -0.445159 N 3.955441 6.790881 0.131942 -0.215376 N 7.270915 2.015752 3.903555 -0.231094 N 6.475885 5.983517 21.596669 -0.439725 N 10.398473 2.997070 25.059345 -0.207851 N 10.631069 1.179175 15.266666 -0.471455 N 11.809817 4.666241 24.962802 -0.445159 N 9.185559 13.127619 16.222442 -0.215376 N 5.870085 4.623748 19.994055 -0.231094 O 12.826930 12.888597 17.422793 -0.654142 O 13.102891 4.405972 16.418746 -0.714413 O 12.801962 1.835158 17.261888 -0.624334 O 1.331183 4.003618 23.955536 -0.685108 O 2.944898 12.982878 23.356970 -0.660750 O 0.841024 11.280511 19.405143 -0.666797 O 1.073620 11.577960 21.567706 -0.637533 O 1.912015 2.643849 15.099325 -0.674139 O 4.102620 2.853657 14.973819 -0.656075 O 5.130246 12.937730 23.772105 -0.637379 O 0.977690 1.815239 23.887956 -0.663148 O 0.337724 6.193326 17.638406 -0.596790 O 0.314070 7.029903 1.332293 -0.654142 O 0.038109 2.233528 0.328246 -0.714413 O 0.339038 4.804342 1.171388 -0.624334 O 11.809817 2.635881 7.865036 -0.685108 O 10.196102 6.935622 7.266470 -0.660750 O 12.299976 8.637990 3.314643 -0.666797 O 12.067380 8.340540 5.477206 -0.637533 O 11.228984 3.995651 31.189825 -0.674139 O 9.038380 3.785843 31.064319 -0.656075 O 8.010754 6.980770 7.681605 -0.637379 O 12.163310 4.824261 7.797456 -0.663148 O 12.803276 0.446174 1.547906 -0.596790 O 6.256430 0.390403 30.848707 -0.654142 O 6.532391 8.873028 31.852754 -0.714413 O 6.231462 11.443842 31.009612 -0.624334 O 7.901683 9.275382 24.315964 -0.685108 O 9.515398 0.296122 24.914530 -0.660750 O 7.411524 1.998490 28.866357 -0.666797 O 7.644120 1.701040 26.703794 -0.637533 O 8.482515 10.635151 0.991175 -0.674139 O 10.673120 10.425343 1.116681 -0.656075 O 11.700746 0.341270 24.499395 -0.637379 O 7.548190 11.463761 24.383544 -0.663148 O 6.908224 7.085674 30.633094 -0.596790 O 6.884570 6.249097 14.758207 -0.654142 O 6.608609 11.045472 15.762254 -0.714413 O 6.909538 8.474658 14.919112 -0.624334 O 5.239317 10.643119 8.225464 -0.685108 O 3.625602 6.343378 8.824030 -0.660750 O 5.729476 4.641010 12.775857 -0.666797 O 5.496880 4.938460 10.613294 -0.637533 O 4.658485 9.283349 17.081675 -0.674139 O 2.467880 9.493157 17.207181 -0.656075 O 1.440254 6.298230 8.408895 -0.637379 O 5.592810 8.454739 8.293044 -0.663148 O 6.232776 12.832826 14.542594 -0.596790 O 0.314070 0.390403 14.758207 -0.654142 O 0.038109 8.873028 15.762254 -0.714413 O 0.339038 11.443842 14.919112 -0.624334 O 11.809817 9.275382 8.225464 -0.685108 O 10.196102 0.296122 8.824030 -0.660750 O 12.299976 1.998490 12.775857 -0.666797 O 12.067380 1.701040 10.613294 -0.637533 O 11.228984 10.635151 17.081675 -0.674139 O 9.038380 10.425343 17.207181 -0.656075 O 8.010754 0.341270 8.408895 -0.637379 O 12.163310 11.463761 8.293044 -0.663148 O 12.803276 7.085674 14.542594 -0.596790 O 12.826930 6.249097 30.848707 -0.654142 O 13.102891 11.045472 31.852754 -0.714413 O 12.801962 8.474658 31.009612 -0.624334 O 1.331183 10.643119 24.315964 -0.685108 O 2.944898 6.343378 24.914530 -0.660750 O 0.841024 4.641010 28.866357 -0.666797 O 1.073620 4.938460 26.703794 -0.637533 O 1.912015 9.283349 0.991175 -0.674140 O 4.102620 9.493157 1.116681 -0.656075 O 5.130246 6.298230 24.499395 -0.637379 O 0.977690 8.454739 24.383544 -0.663148 O 0.337724 12.832826 30.633094 -0.596790 O 6.884570 12.888597 1.332293 -0.654142 O 6.608609 4.405972 0.328246 -0.714413 O 6.909538 1.835158 1.171388 -0.624334 O 5.239317 4.003618 7.865036 -0.685108 O 3.625602 12.982878 7.266470 -0.660750 O 5.729476 11.280511 3.314643 -0.666797 O 5.496880 11.577960 5.477206 -0.637533 O 4.658485 2.643849 31.189825 -0.674139 O 2.467880 2.853657 31.064319 -0.656075 O 1.440254 12.937730 7.681605 -0.637379 O 5.592810 1.815239 7.797456 -0.663148 O 6.232776 6.193326 1.547906 -0.596790 O 6.256430 7.029903 17.422793 -0.654142 O 6.532391 2.233528 16.418746 -0.714413 O 6.231462 4.804342 17.261888 -0.624334 O 7.901683 2.635881 23.955536 -0.685108 O 9.515398 6.935622 23.356970 -0.660750 O 7.411524 8.637990 19.405143 -0.666797 O 7.644120 8.340540 21.567706 -0.637533 O 8.482515 3.995651 15.099325 -0.674139 O 10.673120 3.785843 14.973819 -0.656075 O 11.700746 6.980770 23.772105 -0.637379 O 7.548190 4.824261 23.887956 -0.663148 O 6.908224 0.446174 17.638406 -0.596790 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 Tb 12.703010 2.558465 15.000208 2.074848 131.500399 0.26051572E+04 0.85012402E+05 16.864663 13.609227 2.356106 2.477764 0.999634 73.521278 168.407871 0.704034 0.266603 -1.341042 0.033993 0.024727 0.005340 0.042373 -0.093047 -0.024369 -0.093888 -0.105465 0.329558 -0.179256 0.013481 0.165775 19.810824 22.333516 1.669273 1.773727 19.081525 3.587097 18.017431 0.000022 2 Tb 0.637207 12.772937 23.638554 1.977273 134.683339 0.27871949E+04 0.92876864E+05 17.344317 14.247663 2.505909 2.493182 0.999693 76.499280 179.430685 0.672999 0.273119 -1.327584 0.054655 -0.000293 0.051425 0.075046 -0.064390 -0.049644 0.008553 -0.058687 0.381360 -0.139645 -0.001162 0.140807 20.190365 23.693496 2.499381 1.047453 21.754097 -0.822206 15.123502 0.000024 3 Tb 0.437990 4.081035 31.090708 2.074848 131.500398 0.26051574E+04 0.85012411E+05 16.864663 13.609228 2.356106 2.477764 0.999634 73.521278 168.407872 0.704034 0.266603 -1.341042 -0.033993 -0.024727 0.005340 0.042373 -0.093047 0.024369 0.093888 -0.105465 0.329558 -0.179256 0.013481 0.165775 19.810823 22.333509 1.669271 -1.773727 19.081527 -3.587098 18.017433 0.000021 4 Tb 12.503793 7.145563 7.548054 1.977273 134.683310 0.27871945E+04 0.92876847E+05 17.344315 14.247662 2.505909 2.493182 0.999693 76.499276 179.430670 0.672999 0.273119 -1.327584 -0.054655 0.000293 0.051425 0.075046 -0.064390 0.049644 -0.008553 -0.058687 0.381360 -0.139645 -0.001162 0.140807 20.190361 23.693493 2.499384 -1.047452 21.754090 0.822204 15.123501 0.000024 5 Tb 6.132510 10.720535 1.090292 2.074848 131.500403 0.26051572E+04 0.85012399E+05 16.864663 13.609227 2.356106 2.477764 0.999634 73.521275 168.407864 0.704034 0.266603 -1.341042 0.033993 -0.024727 -0.005340 0.042373 0.093047 0.024369 -0.093888 -0.105465 0.329558 -0.179256 0.013481 0.165775 19.810825 22.333519 -1.669272 -1.773727 19.081526 3.587098 18.017430 0.000022 6 Tb 7.207707 0.506063 24.632946 1.977273 134.683336 0.27871948E+04 0.92876860E+05 17.344317 14.247663 2.505909 2.493182 0.999693 76.499278 179.430679 0.672999 0.273119 -1.327584 0.054655 0.000293 -0.051425 0.075046 0.064390 0.049644 0.008553 -0.058687 0.381360 -0.139645 -0.001162 0.140807 20.190365 23.693495 -2.499382 -1.047453 21.754097 -0.822206 15.123502 0.000024 7 Tb 7.008490 9.197965 17.180792 2.074848 131.500374 0.26051566E+04 0.85012376E+05 16.864660 13.609225 2.356106 2.477764 0.999634 73.521273 168.407854 0.704034 0.266603 -1.341042 -0.033993 0.024727 -0.005340 0.042373 0.093047 -0.024369 0.093888 -0.105465 0.329558 -0.179256 0.013481 0.165775 19.810821 22.333514 -1.669271 1.773727 19.081522 -3.587096 18.017428 0.000022 8 Tb 5.933293 6.133437 8.542446 1.977274 134.683314 0.27871945E+04 0.92876846E+05 17.344315 14.247662 2.505909 2.493182 0.999693 76.499275 179.430667 0.672999 0.273119 -1.327584 -0.054655 -0.000293 -0.051425 0.075046 0.064390 -0.049644 -0.008553 -0.058687 0.381360 -0.139645 -0.001162 0.140807 20.190362 23.693493 -2.499384 1.047453 21.754091 0.822204 15.123500 0.000024 9 Tb 0.437990 10.720535 17.180792 2.074848 131.500399 0.26051574E+04 0.85012407E+05 16.864663 13.609228 2.356106 2.477764 0.999634 73.521277 168.407869 0.704034 0.266603 -1.341042 -0.033993 -0.024727 -0.005340 0.042373 -0.093047 -0.024369 -0.093888 -0.105465 0.329557 -0.179256 0.013481 0.165775 19.810824 22.333510 1.669271 1.773726 19.081528 3.587099 18.017432 0.000022 10 Tb 12.503793 0.506063 8.542446 1.977273 134.683324 0.27871945E+04 0.92876848E+05 17.344316 14.247662 2.505909 2.493182 0.999693 76.499277 179.430673 0.672999 0.273119 -1.327584 -0.054655 0.000293 -0.051425 0.075046 -0.064390 -0.049644 0.008553 -0.058687 0.381360 -0.139645 -0.001162 0.140807 20.190363 23.693493 2.499382 1.047453 21.754096 -0.822206 15.123501 0.000024 11 Tb 12.703010 9.197965 1.090292 2.074848 131.500418 0.26051576E+04 0.85012418E+05 16.864664 13.609228 2.356106 2.477764 0.999634 73.521280 168.407880 0.704034 0.266603 -1.341042 0.033993 0.024727 -0.005340 0.042373 -0.093047 0.024369 0.093888 -0.105465 0.329558 -0.179256 0.013481 0.165775 19.810826 22.333520 1.669272 -1.773727 19.081527 -3.587097 18.017432 0.000022 12 Tb 0.637207 6.133437 24.632946 1.977273 134.683330 0.27871949E+04 0.92876862E+05 17.344316 14.247663 2.505909 2.493182 0.999693 76.499278 179.430678 0.672999 0.273119 -1.327584 0.054655 -0.000293 -0.051425 0.075046 -0.064390 0.049644 -0.008553 -0.058687 0.381360 -0.139645 -0.001162 0.140807 20.190364 23.693496 2.499384 -1.047453 21.754093 0.822204 15.123502 0.000024 13 Tb 7.008490 2.558465 31.090708 2.074848 131.500401 0.26051572E+04 0.85012402E+05 16.864663 13.609227 2.356106 2.477764 0.999634 73.521277 168.407870 0.704034 0.266603 -1.341042 -0.033993 0.024727 0.005340 0.042373 0.093047 0.024369 -0.093888 -0.105465 0.329558 -0.179256 0.013481 0.165775 19.810824 22.333517 -1.669272 -1.773727 19.081524 3.587096 18.017432 0.000022 14 Tb 5.933293 12.772937 7.548054 1.977273 134.683314 0.27871943E+04 0.92876836E+05 17.344315 14.247661 2.505909 2.493182 0.999693 76.499276 179.430667 0.672999 0.273119 -1.327584 -0.054655 -0.000293 0.051425 0.075046 0.064390 0.049644 0.008553 -0.058687 0.381360 -0.139645 -0.001162 0.140807 20.190362 23.693491 -2.499381 -1.047453 21.754094 -0.822206 15.123500 0.000024 15 Tb 6.132510 4.081035 15.000208 2.074848 131.500400 0.26051573E+04 0.85012403E+05 16.864663 13.609227 2.356106 2.477764 0.999634 73.521278 168.407872 0.704034 0.266603 -1.341042 0.033993 -0.024727 0.005340 0.042373 0.093047 -0.024369 0.093888 -0.105465 0.329558 -0.179256 0.013481 0.165775 19.810824 22.333516 -1.669272 1.773727 19.081525 -3.587097 18.017431 0.000022 16 Tb 7.207707 7.145563 23.638554 1.977273 134.683340 0.27871952E+04 0.92876877E+05 17.344318 14.247665 2.505909 2.493182 0.999693 76.499280 179.430688 0.672999 0.273119 -1.327584 0.054655 0.000293 0.051425 0.075046 0.064390 -0.049644 -0.008553 -0.058687 0.381360 -0.139645 -0.001162 0.140807 20.190365 23.693497 -2.499385 1.047453 21.754095 0.822204 15.123503 0.000024 17 H 3.520474 4.429874 25.220250 0.311574 0.566108 0.33162746E+01 0.26708704E+02 1.230598 1.140862 -1.134583 2.446862 0.999838 2.652859 7.231702 0.516722 1.471794 -0.669571 -0.007160 0.023026 0.010706 0.026383 0.004998 0.004392 0.009876 0.003636 -0.000656 -0.010911 -0.002018 0.012929 1.279141 1.138584 -0.215617 -0.042240 1.687833 0.080440 1.011005 0.000001 18 H 2.269451 7.505291 16.553906 0.311579 0.557292 0.33630391E+01 0.27500788E+02 1.274683 1.193956 -1.254570 2.391495 0.999169 2.808752 8.016287 0.471213 1.589556 -0.649156 -0.014608 0.022107 0.008948 0.027967 0.000422 -0.004398 0.000995 0.006570 -0.026757 -0.010110 0.001272 0.008838 1.315572 1.217277 -0.189373 -0.080907 1.655993 0.215179 1.073445 0.000001 19 H 12.143598 2.720867 19.601447 0.331320 0.581918 0.35251380E+01 0.28186936E+02 1.170910 1.118057 -1.090134 2.513538 0.999793 2.203661 5.561841 0.576038 1.329790 -0.702384 -0.014396 0.035619 -0.019053 0.042883 -0.013982 0.003827 -0.001064 -0.026790 -0.003061 -0.019381 -0.000786 0.020167 1.177501 1.018456 -0.171117 0.089480 1.347072 -0.218503 1.166975 -0.000000 20 H 4.437716 7.388436 15.639966 0.092546 1.228256 0.85618432E+01 0.86193415E+02 1.942952 1.744068 -1.231215 2.285126 0.995132 3.835940 11.168826 0.456676 1.332266 -0.696122 0.038657 0.037710 -0.001658 0.054029 0.003102 -0.010328 -0.001736 -0.003289 -0.039963 -0.017967 0.005379 0.012587 2.054221 2.301973 0.706781 -0.086997 2.352909 -0.009289 1.507779 0.000000 21 H 5.707136 3.763269 25.719055 0.107401 1.196511 0.83940813E+01 0.82748521E+02 1.822140 1.666999 -0.848844 2.486669 0.999334 3.322316 9.083338 0.500484 1.241449 -0.719983 0.047329 0.030982 0.025821 0.062182 0.004112 0.009697 0.014284 0.008039 -0.030847 -0.021136 0.001886 0.019250 1.890272 2.187993 0.458789 0.363699 1.830265 0.201826 1.652559 -0.000001 22 H 12.388021 2.497780 21.960314 0.095587 1.175221 0.79012166E+01 0.76707130E+02 1.787095 1.603668 -0.788443 2.499326 0.999635 3.385974 9.181611 0.516890 1.220580 -0.723167 -0.007649 0.036080 0.044762 0.057999 -0.013249 -0.002416 0.004684 -0.029005 0.032263 -0.025029 0.006989 0.018040 1.883861 1.449943 -0.198587 -0.187133 1.967395 0.699196 2.234245 -0.000001 23 H 9.620526 2.209626 9.129750 0.311574 0.566109 0.33162781E+01 0.26708738E+02 1.230599 1.140862 -1.134583 2.446862 0.999838 2.652860 7.231704 0.516722 1.471793 -0.669571 0.007159 -0.023026 0.010706 0.026383 0.004998 -0.004392 -0.009876 0.003636 -0.000656 -0.010911 -0.002018 0.012929 1.279141 1.138585 -0.215618 0.042240 1.687833 -0.080440 1.011005 0.000001 24 H 10.871549 12.413209 0.463406 0.311579 0.557292 0.33630421E+01 0.27500818E+02 1.274684 1.193956 -1.254571 2.391495 0.999169 2.808753 8.016290 0.471213 1.589556 -0.649156 0.014608 -0.022107 0.008948 0.027967 0.000422 0.004398 -0.000995 0.006570 -0.026757 -0.010110 0.001272 0.008838 1.315572 1.217277 -0.189373 0.080907 1.655994 -0.215180 1.073445 0.000001 25 H 0.997402 3.918633 3.510947 0.331320 0.581918 0.35251406E+01 0.28186963E+02 1.170910 1.118058 -1.090134 2.513538 0.999793 2.203662 5.561844 0.576038 1.329790 -0.702384 0.014396 -0.035619 -0.019053 0.042883 -0.013982 -0.003827 0.001064 -0.026790 -0.003061 -0.019381 -0.000786 0.020167 1.177501 1.018456 -0.171118 -0.089480 1.347073 0.218503 1.166975 0.000000 26 H 8.703284 12.530064 31.730466 0.092546 1.228255 0.85618372E+01 0.86193346E+02 1.942952 1.744068 -1.231215 2.285126 0.995132 3.835939 11.168825 0.456676 1.332267 -0.696122 -0.038657 -0.037710 -0.001658 0.054029 0.003102 0.010328 0.001736 -0.003289 -0.039963 -0.017967 0.005379 0.012587 2.054221 2.301973 0.706781 0.086997 2.352909 0.009289 1.507779 -0.000000 27 H 7.433864 2.876231 9.628555 0.107401 1.196511 0.83940798E+01 0.82748500E+02 1.822139 1.666999 -0.848844 2.486669 0.999334 3.322316 9.083337 0.500484 1.241449 -0.719983 -0.047329 -0.030982 0.025821 0.062182 0.004111 -0.009697 -0.014284 0.008039 -0.030847 -0.021136 0.001886 0.019250 1.890272 2.187992 0.458789 -0.363699 1.830264 -0.201826 1.652559 -0.000001 28 H 0.752979 4.141720 5.869814 0.095587 1.175221 0.79012165E+01 0.76707131E+02 1.787095 1.603668 -0.788443 2.499326 0.999635 3.385974 9.181612 0.516890 1.220580 -0.723167 0.007649 -0.036080 0.044762 0.057999 -0.013249 0.002416 -0.004684 -0.029005 0.032263 -0.025029 0.006989 0.018040 1.883861 1.449944 -0.198587 0.187133 1.967396 -0.699196 2.234245 -0.000001 29 H 10.090974 8.849126 23.051250 0.311574 0.566109 0.33162781E+01 0.26708738E+02 1.230599 1.140862 -1.134583 2.446862 0.999838 2.652860 7.231704 0.516722 1.471793 -0.669571 -0.007160 -0.023026 -0.010706 0.026383 -0.004998 -0.004392 0.009876 0.003636 -0.000656 -0.010911 -0.002018 0.012929 1.279141 1.138585 0.215618 0.042240 1.687833 0.080440 1.011005 0.000001 30 H 8.839951 5.773709 31.717594 0.311579 0.557293 0.33630447E+01 0.27500841E+02 1.274683 1.193956 -1.254570 2.391495 0.999169 2.808753 8.016286 0.471213 1.589554 -0.649156 -0.014608 -0.022106 -0.008948 0.027967 -0.000422 0.004398 0.000995 0.006570 -0.026757 -0.010110 0.001272 0.008838 1.315572 1.217277 0.189373 0.080907 1.655994 0.215179 1.073445 0.000002 31 H 5.573098 10.558133 28.670053 0.331320 0.581918 0.35251389E+01 0.28186945E+02 1.170910 1.118057 -1.090134 2.513538 0.999793 2.203661 5.561841 0.576038 1.329790 -0.702384 -0.014396 -0.035619 0.019053 0.042883 0.013982 -0.003827 -0.001064 -0.026790 -0.003061 -0.019381 -0.000786 0.020167 1.177501 1.018456 0.171118 -0.089480 1.347073 -0.218503 1.166975 0.000000 32 H 11.008216 5.890564 0.450534 0.092546 1.228256 0.85618386E+01 0.86193359E+02 1.942952 1.744068 -1.231215 2.285126 0.995132 3.835939 11.168823 0.456676 1.332266 -0.696122 0.038657 -0.037710 0.001658 0.054029 -0.003102 0.010328 -0.001736 -0.003289 -0.039963 -0.017967 0.005379 0.012587 2.054220 2.301973 -0.706781 0.086997 2.352909 -0.009289 1.507779 -0.000000 33 H 12.277636 9.515731 22.552445 0.107401 1.196511 0.83940798E+01 0.82748500E+02 1.822139 1.666999 -0.848845 2.486669 0.999334 3.322316 9.083337 0.500484 1.241449 -0.719983 0.047329 -0.030982 -0.025821 0.062182 -0.004112 -0.009697 0.014284 0.008039 -0.030847 -0.021136 0.001886 0.019250 1.890272 2.187993 -0.458789 -0.363699 1.830264 0.201826 1.652559 -0.000002 34 H 5.817521 10.781220 26.311186 0.095587 1.175221 0.79012166E+01 0.76707130E+02 1.787095 1.603668 -0.788444 2.499326 0.999635 3.385974 9.181611 0.516890 1.220580 -0.723167 -0.007649 -0.036080 -0.044762 0.057999 0.013249 0.002416 0.004684 -0.029005 0.032263 -0.025029 0.006989 0.018040 1.883861 1.449943 0.198587 0.187133 1.967395 0.699196 2.234245 -0.000001 35 H 3.050026 11.069374 6.960750 0.311574 0.566109 0.33162787E+01 0.26708744E+02 1.230598 1.140862 -1.134583 2.446862 0.999838 2.652860 7.231703 0.516722 1.471792 -0.669572 0.007159 0.023026 -0.010706 0.026383 -0.004998 0.004392 -0.009876 0.003636 -0.000656 -0.010911 -0.002018 0.012929 1.279141 1.138585 0.215618 -0.042240 1.687833 -0.080440 1.011005 0.000001 36 H 4.301049 0.865791 15.627094 0.311579 0.557293 0.33630432E+01 0.27500827E+02 1.274683 1.193956 -1.254570 2.391495 0.999169 2.808753 8.016287 0.471213 1.589555 -0.649156 0.014608 0.022107 -0.008948 0.027967 -0.000422 -0.004398 -0.000995 0.006570 -0.026757 -0.010110 0.001272 0.008838 1.315572 1.217277 0.189373 -0.080907 1.655993 -0.215179 1.073445 0.000001 37 H 7.567902 9.360367 12.579553 0.331320 0.581918 0.35251390E+01 0.28186948E+02 1.170910 1.118058 -1.090134 2.513538 0.999793 2.203661 5.561842 0.576038 1.329791 -0.702384 0.014396 0.035619 0.019053 0.042883 0.013982 0.003827 0.001064 -0.026790 -0.003061 -0.019381 -0.000786 0.020167 1.177501 1.018456 0.171118 0.089480 1.347073 0.218503 1.166975 -0.000000 38 H 2.132784 0.748936 16.541034 0.092546 1.228256 0.85618379E+01 0.86193353E+02 1.942952 1.744068 -1.231215 2.285126 0.995132 3.835939 11.168824 0.456676 1.332267 -0.696122 -0.038657 0.037710 0.001658 0.054029 -0.003102 -0.010328 0.001736 -0.003289 -0.039963 -0.017967 0.005379 0.012587 2.054220 2.301973 -0.706781 -0.086997 2.352909 0.009289 1.507779 -0.000000 39 H 0.863364 10.402769 6.461945 0.107401 1.196511 0.83940797E+01 0.82748496E+02 1.822139 1.666999 -0.848844 2.486669 0.999334 3.322316 9.083336 0.500484 1.241449 -0.719983 -0.047329 0.030982 -0.025821 0.062182 -0.004112 0.009697 -0.014284 0.008039 -0.030847 -0.021136 0.001886 0.019250 1.890271 2.187992 -0.458789 0.363699 1.830264 -0.201826 1.652558 -0.000001 40 H 7.323479 9.137280 10.220686 0.095587 1.175222 0.79012196E+01 0.76707165E+02 1.787095 1.603668 -0.788444 2.499326 0.999635 3.385975 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0.35251380E+01 0.28186936E+02 1.170910 1.118057 -1.090134 2.513538 0.999793 2.203661 5.561841 0.576038 1.329790 -0.702384 0.014396 -0.035619 0.019053 0.042883 -0.013982 0.003827 -0.001064 -0.026790 -0.003061 -0.019381 -0.000786 0.020167 1.177501 1.018456 -0.171117 0.089480 1.347072 -0.218503 1.166975 0.000000 44 H 8.703284 5.890564 16.541034 0.092546 1.228256 0.85618393E+01 0.86193365E+02 1.942951 1.744068 -1.231215 2.285126 0.995132 3.835939 11.168822 0.456676 1.332266 -0.696122 -0.038657 -0.037710 0.001658 0.054029 0.003102 -0.010328 -0.001736 -0.003289 -0.039963 -0.017967 0.005379 0.012587 2.054220 2.301973 0.706781 -0.086997 2.352909 -0.009289 1.507779 -0.000000 45 H 7.433864 9.515731 6.461945 0.107401 1.196511 0.83940798E+01 0.82748500E+02 1.822139 1.666999 -0.848844 2.486669 0.999334 3.322316 9.083337 0.500484 1.241449 -0.719983 -0.047329 -0.030982 -0.025821 0.062182 0.004112 0.009697 0.014284 0.008039 -0.030847 -0.021136 0.001886 0.019250 1.890272 2.187992 0.458789 0.363699 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0.48916207E+04 7.854511 5.535470 -0.156880 2.012822 0.999216 22.059891 62.434899 0.617629 0.482651 -1.009535 0.009602 -0.093935 -0.022489 0.097066 -0.002229 -0.005120 -0.051948 -0.047451 0.322221 -0.077972 -0.046952 0.124923 9.393715 10.678874 1.796583 -0.020332 13.031222 1.608152 4.471049 -0.000025 66 C 4.006691 0.235038 23.820376 0.637943 25.066408 0.24776290E+03 0.51220287E+04 7.867427 5.598082 -0.130171 2.016652 0.999215 22.130941 62.042916 0.624636 0.474322 -1.017849 0.005100 -0.084786 -0.052117 0.099654 0.006091 -0.007372 -0.056376 -0.054654 0.303538 -0.078598 -0.044731 0.123330 9.300745 10.694947 0.823760 2.059464 11.545407 2.825235 5.661880 -0.000027 67 C 3.124930 2.618619 24.496177 0.004842 37.768843 0.41065820E+03 0.94545155E+04 9.731550 6.726692 0.240290 2.085163 0.999577 26.716542 74.364307 0.643863 0.413194 -1.073424 0.055470 0.056507 0.045144 0.091148 0.029225 0.008515 0.022130 -0.044031 0.007448 -0.037985 -0.009703 0.047688 11.946246 19.189150 -2.296918 3.388291 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-4.550329 11.009510 2.562559 7.839037 0.000010 310 O 5.729476 11.280511 3.314643 -0.666797 44.146543 0.59868416E+03 0.14797525E+05 9.881450 7.572678 0.223504 2.081599 0.998467 29.557452 79.010849 0.689894 0.359197 -1.137819 -0.050092 0.035045 0.086535 0.105952 -0.053980 0.016961 0.026369 0.107746 -0.007134 -0.086428 0.008557 0.077871 11.575228 6.344354 0.844683 0.926002 8.774315 5.195781 19.607015 0.000009 311 O 5.496880 11.577960 5.477206 -0.637533 43.606017 0.60955197E+03 0.15108087E+05 9.847232 7.661862 0.298253 2.127474 0.996037 28.863457 76.830846 0.684255 0.361151 -1.138230 -0.027306 -0.043543 -0.081115 0.096027 -0.051749 -0.007322 -0.037087 0.095759 0.062061 -0.092889 0.030659 0.062230 11.651142 7.851327 1.331205 -3.251200 8.031381 -3.302445 19.070719 0.000009 312 O 4.658485 2.643849 31.189825 -0.674139 48.390197 0.64757431E+03 0.16320687E+05 10.578897 7.931117 0.162092 2.071449 0.996256 29.634544 79.952667 0.667186 0.364259 -1.134016 -0.105282 -0.028961 0.026891 0.112455 -0.042361 0.000490 -0.028268 0.024405 0.150126 -0.073246 0.012185 0.061060 12.709626 17.609048 -7.266319 -1.251266 14.186741 0.864117 6.333088 0.000008 313 O 2.467880 2.853657 31.064319 -0.656075 41.573525 0.62425837E+03 0.15612409E+05 9.630730 7.830968 0.075598 2.056417 0.994474 29.333140 79.214689 0.664818 0.368382 -1.129170 0.084508 -0.051736 0.008335 0.099437 0.038355 -0.005004 -0.045296 0.061009 0.061619 -0.075655 0.015420 0.060235 10.805490 15.504173 1.811485 0.744462 10.994196 -0.134711 5.918101 0.000010 314 O 1.440254 12.937730 7.681605 -0.637379 39.391690 0.57646108E+03 0.14115444E+05 9.214084 7.463845 0.246160 2.109422 0.996560 28.860916 76.811750 0.690232 0.362399 -1.135193 0.078494 -0.040998 -0.016248 0.090034 0.036933 0.001149 -0.038704 0.054344 0.082432 -0.072243 0.020195 0.052048 10.409736 14.731620 3.343373 -1.463413 10.307721 0.693563 6.189867 0.000010 315 O 5.592810 1.815239 7.797456 -0.663148 49.170111 0.67796629E+03 0.17297937E+05 10.749166 8.157361 0.086473 2.044541 0.996398 29.908295 81.407351 0.652225 0.368063 -1.130143 0.020106 0.093075 -0.018142 0.096935 -0.051366 0.036544 0.014423 -0.004426 0.143853 -0.085451 0.021871 0.063580 12.765753 13.309045 -6.316879 -2.863764 16.703071 3.984825 8.285144 0.000010 316 O 6.232776 6.193326 1.547906 -0.596790 32.080506 0.52662226E+03 0.12645722E+05 7.983591 7.125538 0.329879 2.123389 0.997413 28.993095 77.186474 0.705496 0.361549 -1.132366 0.014947 -0.021040 -0.051865 0.057932 0.059873 -0.040584 -0.000524 -0.120663 0.058808 -0.106015 0.025974 0.080041 8.322976 7.247731 1.641194 1.483288 9.408505 2.819896 8.312692 0.000009 317 O 6.256430 7.029903 17.422793 -0.654142 47.623308 0.76415519E+03 0.20143051E+05 10.620555 8.797141 -0.310041 1.915356 0.995455 30.570627 85.321333 0.611828 0.379781 -1.118322 -0.030256 -0.080513 -0.023107 0.089061 -0.025395 0.003706 -0.033409 0.077197 -0.168861 -0.074430 -0.001333 0.075763 11.918650 8.386720 0.097647 0.689859 15.606908 -4.123583 11.762320 0.000006 318 O 6.532391 2.233528 16.418746 -0.714413 52.801124 0.75170345E+03 0.19722945E+05 11.268347 8.625443 -0.028711 1.986916 0.996212 31.336928 87.103128 0.628975 0.371148 -1.125376 0.007797 -0.075475 0.088128 0.116292 0.006680 0.071773 0.041811 -0.050116 -0.071138 -0.095849 0.014706 0.081143 13.145165 12.958003 -6.243181 1.575815 19.188767 -2.690286 7.288724 0.000006 319 O 6.231462 4.804342 17.261888 -0.624334 41.680206 0.61378527E+03 0.15252422E+05 9.570712 7.726480 0.236417 2.110180 0.996919 28.722086 76.768088 0.675780 0.364736 -1.134450 0.014541 0.028919 0.035759 0.048233 -0.008622 -0.013553 0.031114 0.034155 -0.225819 -0.085290 0.024998 0.060292 10.895795 6.449407 -0.042477 0.198209 13.549411 5.504744 12.688567 0.000007 320 O 7.901683 2.635881 23.955536 -0.685108 43.699596 0.62950371E+03 0.15789165E+05 9.923231 7.832630 0.144999 2.058269 0.997216 30.042192 81.459054 0.668185 0.365467 -1.130511 0.010413 0.098492 0.008242 0.099384 0.007583 -0.031444 -0.007010 -0.084152 0.152670 -0.075702 0.015269 0.060433 11.423267 10.024920 3.973590 -0.270123 17.539843 -1.814529 6.705038 0.000006 321 O 9.515398 6.935622 23.356970 -0.660750 44.843083 0.60898867E+03 0.15082050E+05 9.989595 7.629076 0.250015 2.104030 0.997928 29.079953 77.232438 0.690063 0.358398 -1.141059 0.097659 0.004232 -0.055560 0.112437 -0.032291 0.014151 0.027205 0.026276 0.106027 -0.062078 0.016819 0.045259 11.792494 16.528938 -4.328034 4.550328 11.009509 -2.562559 7.839036 0.000010 322 O 7.411524 8.637990 19.405143 -0.666797 44.146535 0.59868426E+03 0.14797528E+05 9.881449 7.572678 0.223505 2.081600 0.998467 29.557450 79.010838 0.689894 0.359197 -1.137819 0.050092 -0.035045 0.086535 0.105952 -0.053980 -0.016961 -0.026369 0.107746 -0.007134 -0.086427 0.008557 0.077871 11.575226 6.344354 0.844682 -0.926001 8.774317 -5.195782 19.607006 0.000010 323 O 7.644120 8.340540 21.567706 -0.637533 43.606005 0.60955190E+03 0.15108085E+05 9.847229 7.661861 0.298252 2.127474 0.996037 28.863457 76.830843 0.684255 0.361151 -1.138230 0.027306 0.043543 -0.081115 0.096027 -0.051749 0.007322 0.037087 0.095759 0.062061 -0.092889 0.030659 0.062230 11.651139 7.851326 1.331204 3.251198 8.031380 3.302443 19.070711 0.000008 324 O 8.482515 3.995651 15.099325 -0.674139 48.390184 0.64757414E+03 0.16320682E+05 10.578895 7.931116 0.162092 2.071449 0.996256 29.634542 79.952655 0.667186 0.364259 -1.134016 0.105282 0.028961 0.026891 0.112455 -0.042361 -0.000490 0.028268 0.024405 0.150126 -0.073246 0.012186 0.061060 12.709622 17.609043 -7.266316 1.251265 14.186737 -0.864117 6.333087 0.000009 325 O 10.673120 3.785843 14.973819 -0.656075 41.573509 0.62425808E+03 0.15612400E+05 9.630728 7.830966 0.075598 2.056417 0.994474 29.333134 79.214666 0.664818 0.368382 -1.129170 -0.084508 0.051736 0.008335 0.099437 0.038355 0.005004 0.045296 0.061009 0.061619 -0.075655 0.015420 0.060235 10.805487 15.504169 1.811484 -0.744462 10.994192 0.134711 5.918099 0.000010 326 O 11.700746 6.980770 23.772105 -0.637379 39.391694 0.57646116E+03 0.14115446E+05 9.214084 7.463845 0.246160 2.109422 0.996560 28.860918 76.811757 0.690232 0.362399 -1.135193 -0.078494 0.040998 -0.016248 0.090034 0.036933 -0.001149 0.038704 0.054344 0.082432 -0.072243 0.020195 0.052048 10.409737 14.731621 3.343373 1.463413 10.307722 -0.693563 6.189867 0.000011 327 O 7.548190 4.824261 23.887956 -0.663148 49.170109 0.67796630E+03 0.17297937E+05 10.749165 8.157361 0.086474 2.044541 0.996398 29.908296 81.407353 0.652225 0.368063 -1.130143 -0.020106 -0.093075 -0.018142 0.096935 -0.051366 -0.036544 -0.014423 -0.004426 0.143852 -0.085451 0.021871 0.063580 12.765753 13.309047 -6.316879 2.863765 16.703068 -3.984824 8.285144 0.000010 328 O 6.908224 0.446174 17.638406 -0.596790 32.080533 0.52662283E+03 0.12645739E+05 7.983594 7.125541 0.329880 2.123388 0.997413 28.993116 77.186536 0.705496 0.361549 -1.132366 -0.014947 0.021040 -0.051866 0.057932 0.059873 0.040584 0.000524 -0.120664 0.058808 -0.106015 0.025974 0.080041 8.322979 7.247734 1.641194 -1.483288 9.408509 -2.819897 8.312695 0.000010 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000003 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= 199640 The rms potential error without charges in kcal/mol is= 10.78386 The rms potential error with partial charges in kcal/mol is= 2.23990 The RRMSE value at monopole order= 0.20771 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.22813 The RRMSE value at monopole order with cloud penetration is= 0.20662 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.89450 The RRMSE value at dipole order= 0.08295 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.87525 The RRMSE value at dipole order with cloud penetration= 0.08116 ****************************************************** 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.