148 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.163500 0.000000 0.000000 }, { 0.000000 18.607000 0.000000 }, { 0.000000 0.000000 18.607000 }] Co 5.372625 4.651750 13.955250 0.635461 Co 1.790875 13.955250 4.651750 0.635460 Co 5.372625 13.955250 4.651750 0.635457 Co 1.790875 4.651750 13.955250 0.635457 H 6.563915 7.290223 12.622989 0.156107 H 5.848281 8.609459 12.064779 0.159314 H 5.679939 8.196384 13.601717 0.172441 H 1.642591 8.864375 10.462716 0.107177 H 6.563915 2.013277 15.287511 0.156107 H 5.848281 0.694041 15.845721 0.159314 H 5.679939 1.107117 14.308783 0.172441 H 1.642591 0.439125 17.447784 0.107177 H 2.982165 15.287511 7.290223 0.156107 H 2.266531 15.845721 8.609459 0.159314 H 2.098189 14.308783 8.196384 0.172441 H 5.224341 17.447784 8.864375 0.107177 H 2.982165 12.622989 2.013277 0.156107 H 2.266531 12.064779 0.694041 0.159314 H 2.098189 13.601717 1.107117 0.172442 H 5.224341 10.462716 0.439125 0.107177 H 4.181335 11.316777 3.319489 0.156107 H 4.896969 9.997541 2.761279 0.159314 H 5.065311 10.410617 4.298217 0.172442 H 1.939159 9.742625 1.159216 0.107177 H 4.181335 16.593723 5.984011 0.156107 H 4.896969 17.912959 6.542221 0.159314 H 5.065311 17.499884 5.005283 0.172441 H 1.939159 18.167875 8.144284 0.107177 H 0.599585 3.319489 16.593723 0.156107 H 1.315219 2.761279 17.912959 0.159314 H 1.483561 4.298217 17.499884 0.172441 H 5.520909 1.159216 18.167875 0.107177 H 0.599585 5.984011 11.316777 0.156107 H 1.315219 6.542221 9.997541 0.159314 H 1.483561 5.005283 10.410617 0.172441 H 5.520909 8.144284 9.742625 0.107177 H 0.599585 11.316777 5.984011 0.156107 H 1.315219 9.997541 6.542221 0.159314 H 1.483561 10.410617 5.005283 0.172442 H 5.520909 9.742625 8.144284 0.107174 H 0.599585 16.593723 3.319489 0.156107 H 1.315219 17.912959 2.761279 0.159314 H 1.483561 17.499884 4.298217 0.172442 H 5.520909 18.167875 1.159216 0.107174 H 4.181335 3.319489 11.316777 0.156107 H 4.896969 2.761279 9.997541 0.159314 H 5.065311 4.298217 10.410617 0.172441 H 1.939159 1.159216 9.742625 0.107174 H 4.181335 5.984011 16.593723 0.156107 H 4.896969 6.542221 17.912959 0.159314 H 5.065311 5.005283 17.499884 0.172441 H 1.939159 8.144284 18.167875 0.107174 H 2.982165 7.290223 15.287511 0.156107 H 2.266531 8.609459 15.845721 0.159314 H 2.098189 8.196384 14.308783 0.172441 H 5.224341 8.864375 17.447784 0.107174 H 2.982165 2.013277 12.622989 0.156107 H 2.266531 0.694041 12.064779 0.159314 H 2.098189 1.107117 13.601717 0.172441 H 5.224341 0.439125 10.462716 0.107174 H 6.563915 15.287511 2.013277 0.156107 H 5.848281 15.845721 0.694041 0.159314 H 5.679939 14.308783 1.107117 0.172442 H 1.642591 17.447784 0.439125 0.107174 H 6.563915 12.622989 7.290223 0.156107 H 5.848281 12.064779 8.609459 0.159314 H 5.679939 13.601717 8.196384 0.172442 H 1.642591 10.462716 8.864375 0.107174 C 5.765901 7.855875 12.686253 -0.509850 C 4.524467 7.031585 12.328998 0.226403 C 2.447052 9.039281 9.988238 -0.151959 C 5.765901 1.447625 15.224247 -0.509850 C 4.524467 2.271915 15.581502 0.226403 C 2.447052 0.264219 17.922262 -0.151959 C 2.184151 15.224247 7.855875 -0.509850 C 0.942717 15.581502 7.031585 0.226403 C 6.028802 17.922262 9.039281 -0.151959 C 2.184151 12.686253 1.447625 -0.509850 C 0.942717 12.328998 2.271915 0.226403 C 6.028802 9.988238 0.264219 -0.151959 C 4.979349 10.751125 3.382753 -0.509850 C 6.220783 11.575415 3.025498 0.226402 C 1.134698 9.567719 0.684738 -0.151959 C 4.979349 17.159375 5.920747 -0.509850 C 6.220783 16.335085 6.278002 0.226402 C 1.134698 18.342781 8.618762 -0.151959 C 1.397599 3.382753 17.159375 -0.509850 C 2.639033 3.025498 16.335085 0.226402 C 4.716448 0.684738 18.342781 -0.151959 C 1.397599 5.920747 10.751125 -0.509850 C 2.639033 6.278002 11.575415 0.226402 C 4.716448 8.618762 9.567719 -0.151959 C 1.397599 10.751125 5.920747 -0.509850 C 2.639033 11.575415 6.278002 0.226403 C 4.716448 9.567719 8.618762 -0.151914 C 1.397599 17.159375 3.382753 -0.509850 C 2.639033 16.335085 3.025498 0.226403 C 4.716448 18.342781 0.684738 -0.151914 C 4.979349 3.382753 10.751125 -0.509850 C 6.220783 3.025498 11.575415 0.226404 C 1.134698 0.684738 9.567719 -0.151914 C 4.979349 5.920747 17.159375 -0.509850 C 6.220783 6.278002 16.335085 0.226404 C 1.134698 8.618762 18.342781 -0.151914 C 2.184151 7.855875 15.224247 -0.509850 C 0.942717 7.031585 15.581502 0.226403 C 6.028802 9.039281 17.922262 -0.151914 C 2.184151 1.447625 12.686253 -0.509850 C 0.942717 2.271915 12.328998 0.226403 C 6.028802 0.264219 9.988238 -0.151915 C 5.765901 15.224247 1.447625 -0.509850 C 4.524467 15.581502 2.271915 0.226402 C 2.447052 17.922262 0.264219 -0.151914 C 5.765901 12.686253 7.855875 -0.509850 C 4.524467 12.328998 7.031585 0.226402 C 2.447052 9.988238 9.039281 -0.151914 C 3.581750 7.258591 11.348409 -0.194537 C 3.581750 8.306165 10.300835 0.113592 C 3.581750 2.044909 16.562091 -0.194537 C 3.581750 0.997335 17.609665 0.113592 C 0.000000 16.562091 7.258591 -0.194537 C 0.000000 17.609665 8.306165 0.113592 C 0.000000 11.348409 2.044909 -0.194537 C 0.000000 10.300835 0.997335 0.113592 C 3.581750 11.348409 7.258591 -0.194538 C 3.581750 10.300835 8.306165 0.113582 C 3.581750 16.562091 2.044909 -0.194538 C 3.581750 17.609665 0.997335 0.113582 C 0.000000 2.044909 11.348409 -0.194538 C 0.000000 0.997335 10.300835 0.113582 C 0.000000 7.258591 16.562091 -0.194538 C 0.000000 8.306165 17.609665 0.113582 N 4.182051 5.995175 13.091885 -0.278048 N 4.182051 3.308325 14.818615 -0.278048 N 0.600301 14.818615 5.995175 -0.278049 N 0.600301 13.091885 3.308325 -0.278048 N 6.563199 12.611825 3.788385 -0.278039 N 6.563199 15.298675 5.515115 -0.278039 N 2.981449 3.788385 15.298675 -0.278039 N 2.981449 5.515115 12.611825 -0.278039 N 2.981449 12.611825 5.515115 -0.278048 N 2.981449 15.298675 3.788385 -0.278048 N 6.563199 3.788385 12.611825 -0.278049 N 6.563199 5.515115 15.298675 -0.278049 N 0.600301 5.995175 14.818615 -0.278039 N 0.600301 3.308325 13.091885 -0.278039 N 4.182051 14.818615 3.308325 -0.278039 N 4.182051 13.091885 5.995175 -0.278039 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 Co 5.372625 4.651750 13.955250 0.635461 128.864221 0.26412442E+04 0.90938407E+05 20.281786 16.471940 0.540093 1.986507 0.995925 52.961464 146.809126 0.461801 0.385223 -1.163278 -0.000001 -0.000000 0.000000 0.000001 0.000000 -0.000001 -0.000003 0.021886 -0.021892 -0.007297 -0.007294 0.014592 25.998109 31.619591 -0.000000 0.000000 23.187367 0.000002 23.187368 2.739277 2 Co 1.790875 13.955250 4.651750 0.635460 128.864259 0.26412450E+04 0.90938444E+05 20.281797 16.471947 0.540095 1.986507 0.995925 52.961490 146.809228 0.461801 0.385223 -1.163278 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000001 0.021887 -0.021889 -0.007296 -0.007295 0.014592 25.998124 31.619615 -0.000000 -0.000000 23.187379 -0.000002 23.187379 2.739274 3 Co 5.372625 13.955250 4.651750 0.635457 128.864616 0.26412562E+04 0.90938932E+05 20.281841 16.471990 0.540096 1.986506 0.995925 52.961597 146.809625 0.461800 0.385224 -1.163278 0.000000 -0.000000 0.000000 0.000000 0.000001 -0.000000 -0.000000 0.021889 -0.021889 -0.007296 -0.007296 0.014592 25.998174 31.619700 0.000000 0.000000 23.187410 -0.000002 23.187411 2.739278 4 Co 1.790875 4.651750 13.955250 0.635457 128.864621 0.26412566E+04 0.90938948E+05 20.281841 16.471991 0.540092 1.986505 0.995925 52.961593 146.809615 0.461800 0.385224 -1.163278 0.000001 0.000000 -0.000000 0.000001 -0.000000 -0.000000 -0.000003 0.021890 -0.021885 -0.007297 -0.007295 0.014592 25.998172 31.619695 0.000000 -0.000000 23.187410 0.000002 23.187409 2.739272 5 H 6.563915 7.290223 12.622989 0.156107 1.003046 0.73651786E+01 0.71925097E+02 1.752746 1.654643 -1.299660 2.264860 0.996620 3.729094 10.949115 0.449938 1.393980 -0.683334 0.011241 -0.009700 0.000164 0.014848 0.000897 -0.002338 0.002504 0.004898 -0.015011 -0.006577 0.001082 0.005495 1.825828 2.311671 -0.490052 -0.014653 1.679115 -0.014132 1.486699 0.000533 6 H 5.848281 8.609459 12.064779 0.159314 1.102188 0.80743691E+01 0.78229145E+02 1.672730 1.588495 -1.040550 2.387939 0.998889 3.202296 8.466178 0.539451 1.171910 -0.736024 -0.002941 0.011743 -0.009681 0.015501 0.003328 0.001500 -0.001178 -0.001772 -0.009979 -0.004612 -0.000496 0.005108 1.715224 1.434724 0.056729 0.004514 1.843887 -0.516784 1.867060 0.000054 7 H 5.679939 8.196384 13.601717 0.172441 1.030509 0.77582941E+01 0.74980875E+02 1.658021 1.605373 -0.893202 2.478349 0.999216 3.145234 8.511170 0.508750 1.245711 -0.719451 -0.004611 0.002897 0.015623 0.016545 0.000177 -0.003501 0.002049 0.002247 0.003528 -0.003857 -0.000834 0.004691 1.682692 1.428480 -0.003332 -0.000672 1.404472 0.236503 2.215124 0.000261 8 H 1.642591 8.864375 10.462716 0.107177 1.155672 0.83230412E+01 0.81889021E+02 1.768266 1.646644 -0.898610 2.444485 0.998450 3.449636 9.427907 0.509582 1.221655 -0.722750 -0.030927 -0.005189 0.017983 0.036150 -0.004694 -0.007458 -0.013058 0.014715 -0.012088 -0.020237 0.007418 0.012820 1.839448 2.129637 0.216496 -0.441277 1.634135 -0.347994 1.754573 -0.000006 9 H 6.563915 2.013277 15.287511 0.156107 1.003046 0.73651737E+01 0.71925042E+02 1.752746 1.654643 -1.299659 2.264860 0.996620 3.729093 10.949114 0.449937 1.393981 -0.683333 0.011241 0.009700 -0.000164 0.014848 -0.000897 0.002338 0.002504 0.004898 -0.015011 -0.006577 0.001082 0.005495 1.825828 2.311671 0.490052 0.014653 1.679115 -0.014132 1.486699 0.000533 10 H 5.848281 0.694041 15.845721 0.159314 1.102188 0.80743704E+01 0.78229161E+02 1.672730 1.588495 -1.040550 2.387939 0.998889 3.202296 8.466178 0.539451 1.171910 -0.736024 -0.002941 -0.011743 0.009681 0.015501 -0.003328 -0.001500 -0.001178 -0.001772 -0.009979 -0.004612 -0.000496 0.005108 1.715224 1.434724 -0.056729 -0.004514 1.843887 -0.516784 1.867060 0.000054 11 H 5.679939 1.107117 14.308783 0.172441 1.030509 0.77582923E+01 0.74980856E+02 1.658021 1.605373 -0.893202 2.478349 0.999216 3.145234 8.511171 0.508750 1.245711 -0.719451 -0.004611 -0.002897 -0.015623 0.016545 -0.000177 0.003501 0.002049 0.002247 0.003528 -0.003857 -0.000834 0.004691 1.682692 1.428480 0.003332 0.000672 1.404471 0.236502 2.215124 0.000261 12 H 1.642591 0.439125 17.447784 0.107177 1.155672 0.83230401E+01 0.81889004E+02 1.768266 1.646643 -0.898609 2.444486 0.998450 3.449636 9.427905 0.509582 1.221654 -0.722750 -0.030927 0.005189 -0.017983 0.036150 0.004694 0.007458 -0.013058 0.014715 -0.012088 -0.020237 0.007418 0.012820 1.839448 2.129636 -0.216496 0.441277 1.634134 -0.347994 1.754572 -0.000007 13 H 2.982165 15.287511 7.290223 0.156107 1.003047 0.73651815E+01 0.71925135E+02 1.752746 1.654643 -1.299661 2.264859 0.996620 3.729095 10.949120 0.449937 1.393980 -0.683334 0.011241 -0.000164 -0.009700 0.014848 0.002338 0.000897 -0.002504 0.009954 0.000158 -0.006577 0.001082 0.005495 1.825829 2.311672 0.014653 -0.490052 1.486699 0.014132 1.679115 0.000533 14 H 2.266531 15.845721 8.609459 0.159314 1.102188 0.80743690E+01 0.78229145E+02 1.672730 1.588495 -1.040550 2.387939 0.998889 3.202296 8.466178 0.539451 1.171910 -0.736024 -0.002941 0.009681 0.011743 0.015501 -0.001500 0.003328 0.001178 0.004103 0.007648 -0.004612 -0.000496 0.005108 1.715224 1.434724 -0.004514 0.056729 1.867060 0.516784 1.843887 0.000054 15 H 2.098189 14.308783 8.196384 0.172441 1.030509 0.77582981E+01 0.74980922E+02 1.658021 1.605374 -0.893203 2.478349 0.999216 3.145235 8.511173 0.508750 1.245710 -0.719451 -0.004611 -0.015623 0.002897 0.016545 0.003502 0.000177 -0.002049 -0.000640 -0.005134 -0.003857 -0.000834 0.004691 1.682692 1.428480 0.000672 -0.003332 2.215124 -0.236503 1.404472 0.000261 16 H 5.224341 17.447784 8.864375 0.107177 1.155672 0.83230400E+01 0.81889005E+02 1.768266 1.646643 -0.898610 2.444486 0.998450 3.449636 9.427906 0.509582 1.221654 -0.722750 -0.030927 -0.017983 -0.005189 0.036150 0.007458 -0.004694 0.013058 0.013401 -0.016028 -0.020237 0.007418 0.012820 1.839448 2.129636 0.441277 0.216496 1.754572 0.347994 1.634135 -0.000006 17 H 2.982165 12.622989 2.013277 0.156107 1.003047 0.73651816E+01 0.71925136E+02 1.752746 1.654643 -1.299661 2.264859 0.996620 3.729095 10.949120 0.449937 1.393980 -0.683334 0.011241 0.000164 0.009700 0.014848 -0.002338 -0.000897 -0.002504 0.009954 0.000158 -0.006577 0.001082 0.005495 1.825829 2.311672 -0.014653 0.490052 1.486699 0.014132 1.679115 0.000533 18 H 2.266531 12.064779 0.694041 0.159314 1.102188 0.80743672E+01 0.78229118E+02 1.672730 1.588494 -1.040549 2.387939 0.998889 3.202296 8.466176 0.539451 1.171909 -0.736024 -0.002941 -0.009681 -0.011743 0.015501 0.001500 -0.003328 0.001178 0.004103 0.007648 -0.004612 -0.000496 0.005108 1.715223 1.434723 0.004514 -0.056729 1.867059 0.516784 1.843886 0.000054 19 H 2.098189 13.601717 1.107117 0.172442 1.030509 0.77582960E+01 0.74980895E+02 1.658020 1.605373 -0.893203 2.478349 0.999216 3.145235 8.511172 0.508751 1.245710 -0.719451 -0.004611 0.015623 -0.002897 0.016545 -0.003501 -0.000177 -0.002049 -0.000640 -0.005134 -0.003857 -0.000834 0.004691 1.682691 1.428480 -0.000672 0.003332 2.215123 -0.236502 1.404471 0.000261 20 H 5.224341 10.462716 0.439125 0.107177 1.155671 0.83230371E+01 0.81888969E+02 1.768266 1.646643 -0.898610 2.444486 0.998450 3.449635 9.427903 0.509582 1.221654 -0.722750 -0.030927 0.017983 0.005189 0.036150 -0.007458 0.004694 0.013058 0.013401 -0.016028 -0.020237 0.007418 0.012820 1.839448 2.129636 -0.441277 -0.216496 1.754572 0.347994 1.634134 -0.000006 21 H 4.181335 11.316777 3.319489 0.156107 1.003045 0.73651711E+01 0.71925011E+02 1.752745 1.654643 -1.299660 2.264860 0.996620 3.729093 10.949114 0.449937 1.393981 -0.683333 -0.011241 0.009700 0.000164 0.014849 0.000897 0.002338 -0.002504 0.004898 -0.015011 -0.006577 0.001082 0.005495 1.825828 2.311671 -0.490051 0.014653 1.679114 0.014132 1.486699 0.000533 22 H 4.896969 9.997541 2.761279 0.159314 1.102188 0.80743675E+01 0.78229124E+02 1.672730 1.588494 -1.040549 2.387939 0.998889 3.202296 8.466177 0.539451 1.171910 -0.736024 0.002941 -0.011743 -0.009681 0.015501 0.003328 -0.001500 0.001178 -0.001772 -0.009979 -0.004612 -0.000496 0.005108 1.715223 1.434723 0.056729 -0.004514 1.843886 0.516784 1.867060 0.000054 23 H 5.065311 10.410617 4.298217 0.172442 1.030510 0.77583000E+01 0.74980942E+02 1.658021 1.605373 -0.893203 2.478348 0.999216 3.145236 8.511175 0.508751 1.245710 -0.719451 0.004611 -0.002897 0.015623 0.016545 0.000177 0.003501 -0.002049 0.002247 0.003528 -0.003857 -0.000834 0.004691 1.682692 1.428480 -0.003332 0.000672 1.404471 -0.236502 2.215124 0.000261 24 H 1.939159 9.742625 1.159216 0.107177 1.155671 0.83230359E+01 0.81888953E+02 1.768266 1.646643 -0.898609 2.444486 0.998450 3.449635 9.427902 0.509582 1.221654 -0.722750 0.030927 0.005189 0.017983 0.036150 -0.004694 0.007458 0.013058 0.014715 -0.012088 -0.020237 0.007418 0.012820 1.839447 2.129636 0.216496 0.441277 1.634134 0.347994 1.754572 -0.000006 25 H 4.181335 16.593723 5.984011 0.156107 1.003045 0.73651701E+01 0.71925001E+02 1.752745 1.654643 -1.299660 2.264860 0.996620 3.729093 10.949115 0.449937 1.393981 -0.683333 -0.011241 -0.009700 -0.000164 0.014849 -0.000897 -0.002338 -0.002504 0.004898 -0.015011 -0.006577 0.001082 0.005495 1.825828 2.311671 0.490051 -0.014653 1.679115 0.014132 1.486699 0.000533 26 H 4.896969 17.912959 6.542221 0.159314 1.102187 0.80743661E+01 0.78229108E+02 1.672730 1.588494 -1.040549 2.387939 0.998889 3.202296 8.466177 0.539451 1.171910 -0.736024 0.002941 0.011743 0.009681 0.015501 -0.003328 0.001500 0.001178 -0.001772 -0.009979 -0.004612 -0.000496 0.005108 1.715223 1.434723 -0.056729 0.004514 1.843886 0.516784 1.867060 0.000054 27 H 5.065311 17.499884 5.005283 0.172441 1.030510 0.77583022E+01 0.74980973E+02 1.658021 1.605374 -0.893204 2.478348 0.999216 3.145236 8.511177 0.508750 1.245711 -0.719451 0.004611 0.002897 -0.015623 0.016545 -0.000177 -0.003501 -0.002049 0.002247 0.003528 -0.003857 -0.000834 0.004691 1.682692 1.428480 0.003332 -0.000672 1.404472 -0.236503 2.215125 0.000261 28 H 1.939159 18.167875 8.144284 0.107177 1.155672 0.83230412E+01 0.81889021E+02 1.768266 1.646644 -0.898610 2.444485 0.998450 3.449636 9.427907 0.509582 1.221655 -0.722750 0.030927 -0.005189 -0.017983 0.036150 0.004694 -0.007458 0.013058 0.014715 -0.012088 -0.020237 0.007418 0.012820 1.839448 2.129637 -0.216496 -0.441277 1.634135 0.347994 1.754573 -0.000006 29 H 0.599585 3.319489 16.593723 0.156107 1.003045 0.73651694E+01 0.71924987E+02 1.752745 1.654642 -1.299659 2.264860 0.996620 3.729092 10.949109 0.449938 1.393981 -0.683334 -0.011241 0.000164 -0.009700 0.014849 0.002338 -0.000897 0.002504 0.009954 0.000158 -0.006577 0.001082 0.005495 1.825827 2.311670 0.014653 0.490051 1.486698 -0.014132 1.679114 0.000533 30 H 1.315219 2.761279 17.912959 0.159314 1.102188 0.80743667E+01 0.78229110E+02 1.672729 1.588494 -1.040550 2.387939 0.998889 3.202296 8.466175 0.539451 1.171909 -0.736024 0.002941 -0.009681 0.011743 0.015501 -0.001500 -0.003328 -0.001178 0.004103 0.007648 -0.004612 -0.000496 0.005108 1.715223 1.434723 -0.004514 -0.056729 1.867059 -0.516784 1.843886 0.000054 31 H 1.483561 4.298217 17.499884 0.172441 1.030510 0.77582978E+01 0.74980913E+02 1.658020 1.605373 -0.893203 2.478349 0.999216 3.145235 8.511171 0.508751 1.245710 -0.719451 0.004611 0.015623 0.002898 0.016545 0.003501 -0.000177 0.002049 -0.000640 -0.005134 -0.003857 -0.000834 0.004691 1.682691 1.428480 0.000672 0.003332 2.215123 0.236503 1.404472 0.000261 32 H 5.520909 1.159216 18.167875 0.107177 1.155672 0.83230403E+01 0.81889004E+02 1.768266 1.646643 -0.898610 2.444486 0.998450 3.449636 9.427904 0.509582 1.221654 -0.722750 0.030927 0.017983 -0.005189 0.036150 0.007458 0.004694 -0.013058 0.013401 -0.016028 -0.020237 0.007418 0.012820 1.839447 2.129636 0.441277 -0.216496 1.754572 -0.347994 1.634134 -0.000007 33 H 0.599585 5.984011 11.316777 0.156107 1.003045 0.73651682E+01 0.71924973E+02 1.752745 1.654642 -1.299659 2.264860 0.996620 3.729092 10.949109 0.449938 1.393981 -0.683333 -0.011241 -0.000164 0.009700 0.014849 -0.002338 0.000897 0.002504 0.009954 0.000158 -0.006577 0.001082 0.005495 1.825827 2.311670 -0.014653 -0.490051 1.486698 -0.014132 1.679114 0.000533 34 H 1.315219 6.542221 9.997541 0.159314 1.102188 0.80743672E+01 0.78229118E+02 1.672730 1.588494 -1.040550 2.387939 0.998889 3.202296 8.466176 0.539451 1.171909 -0.736024 0.002941 0.009681 -0.011743 0.015501 0.001500 0.003328 -0.001178 0.004103 0.007648 -0.004612 -0.000496 0.005108 1.715223 1.434723 0.004514 0.056729 1.867059 -0.516784 1.843886 0.000054 35 H 1.483561 5.005283 10.410617 0.172441 1.030509 0.77582976E+01 0.74980919E+02 1.658021 1.605374 -0.893203 2.478348 0.999216 3.145235 8.511174 0.508750 1.245711 -0.719451 0.004611 -0.015623 -0.002897 0.016545 -0.003501 0.000177 0.002049 -0.000640 -0.005134 -0.003857 -0.000834 0.004691 1.682692 1.428480 -0.000672 -0.003332 2.215125 0.236502 1.404472 0.000261 36 H 5.520909 8.144284 9.742625 0.107177 1.155672 0.83230401E+01 0.81889004E+02 1.768266 1.646643 -0.898610 2.444486 0.998450 3.449636 9.427905 0.509582 1.221654 -0.722750 0.030927 -0.017983 0.005189 0.036150 -0.007458 -0.004694 -0.013058 0.013401 -0.016028 -0.020237 0.007418 0.012820 1.839448 2.129636 -0.441277 0.216496 1.754572 -0.347994 1.634134 -0.000006 37 H 0.599585 11.316777 5.984011 0.156107 1.003046 0.73651774E+01 0.71925090E+02 1.752746 1.654643 -1.299661 2.264859 0.996620 3.729095 10.949122 0.449937 1.393981 -0.683333 -0.011241 0.009700 -0.000164 0.014849 0.000897 -0.002338 0.002504 0.004898 -0.015011 -0.006577 0.001082 0.005495 1.825829 2.311672 -0.490052 -0.014652 1.679115 -0.014132 1.486699 0.000533 38 H 1.315219 9.997541 6.542221 0.159314 1.102195 0.80744379E+01 0.78229984E+02 1.672738 1.588501 -1.040558 2.387934 0.998889 3.202307 8.466218 0.539450 1.171910 -0.736024 0.002941 -0.011743 0.009681 0.015501 0.003329 0.001500 -0.001178 -0.001772 -0.009979 -0.004612 -0.000496 0.005108 1.715231 1.434730 0.056730 0.004514 1.843896 -0.516788 1.867069 0.000054 39 H 1.483561 10.410617 5.005283 0.172442 1.030507 0.77582701E+01 0.74980582E+02 1.658017 1.605370 -0.893201 2.478350 0.999216 3.145232 8.511160 0.508751 1.245710 -0.719451 0.004611 -0.002897 -0.015623 0.016545 0.000177 -0.003502 0.002049 0.002247 0.003527 -0.003857 -0.000833 0.004691 1.682688 1.428477 -0.003332 -0.000672 1.404469 0.236501 2.215119 0.000261 40 H 5.520909 9.742625 8.144284 0.107174 1.155699 0.83232614E+01 0.81891692E+02 1.768290 1.646662 -0.898627 2.444474 0.998450 3.449668 9.428009 0.509581 1.221649 -0.722751 0.030927 0.005189 -0.017983 0.036150 -0.004694 -0.007458 -0.013058 0.014715 -0.012088 -0.020238 0.007418 0.012820 1.839475 2.129674 0.216504 -0.441293 1.634154 -0.348002 1.754598 -0.000006 41 H 0.599585 16.593723 3.319489 0.156107 1.003046 0.73651782E+01 0.71925098E+02 1.752746 1.654643 -1.299660 2.264859 0.996620 3.729095 10.949121 0.449937 1.393981 -0.683333 -0.011241 -0.009700 0.000164 0.014849 -0.000897 0.002338 0.002504 0.004898 -0.015011 -0.006577 0.001082 0.005495 1.825829 2.311672 0.490052 0.014652 1.679115 -0.014132 1.486699 0.000533 42 H 1.315219 17.912959 2.761279 0.159314 1.102196 0.80744416E+01 0.78230025E+02 1.672738 1.588502 -1.040558 2.387934 0.998889 3.202308 8.466220 0.539450 1.171909 -0.736024 0.002941 0.011743 -0.009681 0.015501 -0.003329 -0.001500 -0.001178 -0.001772 -0.009979 -0.004612 -0.000496 0.005108 1.715232 1.434730 -0.056730 -0.004514 1.843896 -0.516788 1.867069 0.000054 43 H 1.483561 17.499884 4.298217 0.172442 1.030507 0.77582724E+01 0.74980613E+02 1.658018 1.605371 -0.893201 2.478350 0.999216 3.145232 8.511162 0.508751 1.245710 -0.719451 0.004611 0.002897 0.015623 0.016545 -0.000177 0.003502 0.002049 0.002247 0.003528 -0.003857 -0.000833 0.004691 1.682689 1.428478 0.003332 0.000672 1.404469 0.236502 2.215120 0.000261 44 H 5.520909 18.167875 1.159216 0.107174 1.155699 0.83232615E+01 0.81891691E+02 1.768290 1.646662 -0.898627 2.444474 0.998450 3.449668 9.428008 0.509581 1.221649 -0.722751 0.030927 -0.005189 0.017983 0.036150 0.004694 0.007458 -0.013058 0.014715 -0.012088 -0.020238 0.007418 0.012820 1.839475 2.129674 -0.216504 0.441293 1.634153 -0.348002 1.754597 -0.000006 45 H 4.181335 3.319489 11.316777 0.156107 1.003046 0.73651779E+01 0.71925097E+02 1.752746 1.654644 -1.299661 2.264859 0.996620 3.729095 10.949123 0.449937 1.393981 -0.683333 -0.011241 0.000164 0.009700 0.014848 0.002338 0.000897 -0.002504 0.009954 0.000158 -0.006577 0.001082 0.005495 1.825829 2.311673 0.014652 -0.490052 1.486700 0.014132 1.679116 0.000533 46 H 4.896969 2.761279 9.997541 0.159314 1.102195 0.80744376E+01 0.78229977E+02 1.672738 1.588501 -1.040558 2.387935 0.998889 3.202307 8.466217 0.539450 1.171910 -0.736024 0.002941 -0.009681 -0.011743 0.015501 -0.001500 0.003329 0.001178 0.004104 0.007648 -0.004612 -0.000496 0.005108 1.715231 1.434730 -0.004514 0.056730 1.867069 0.516788 1.843895 0.000054 47 H 5.065311 4.298217 10.410617 0.172441 1.030507 0.77582701E+01 0.74980582E+02 1.658018 1.605371 -0.893201 2.478350 0.999216 3.145232 8.511160 0.508751 1.245710 -0.719451 0.004611 0.015623 -0.002898 0.016545 0.003502 0.000177 -0.002049 -0.000640 -0.005134 -0.003857 -0.000833 0.004691 1.682689 1.428477 0.000672 -0.003332 2.215120 -0.236501 1.404469 0.000261 48 H 1.939159 1.159216 9.742625 0.107174 1.155699 0.83232613E+01 0.81891692E+02 1.768291 1.646662 -0.898628 2.444474 0.998450 3.449668 9.428010 0.509581 1.221650 -0.722751 0.030927 0.017983 0.005189 0.036150 0.007458 -0.004694 0.013058 0.013402 -0.016028 -0.020238 0.007418 0.012820 1.839475 2.129675 0.441293 0.216504 1.754598 0.348002 1.634154 -0.000006 49 H 4.181335 5.984011 16.593723 0.156107 1.003046 0.73651786E+01 0.71925104E+02 1.752746 1.654644 -1.299661 2.264859 0.996620 3.729095 10.949122 0.449937 1.393981 -0.683333 -0.011241 -0.000164 -0.009700 0.014848 -0.002338 -0.000897 -0.002504 0.009954 0.000158 -0.006577 0.001082 0.005495 1.825829 2.311672 -0.014652 0.490052 1.486699 0.014132 1.679116 0.000533 50 H 4.896969 6.542221 17.912959 0.159314 1.102195 0.80744333E+01 0.78229926E+02 1.672737 1.588501 -1.040558 2.387935 0.998889 3.202306 8.466214 0.539450 1.171910 -0.736024 0.002941 0.009681 0.011743 0.015501 0.001500 -0.003329 0.001178 0.004103 0.007648 -0.004612 -0.000496 0.005108 1.715231 1.434729 0.004514 -0.056730 1.867068 0.516787 1.843895 0.000054 51 H 5.065311 5.005283 17.499884 0.172441 1.030506 0.77582664E+01 0.74980533E+02 1.658017 1.605370 -0.893201 2.478350 0.999216 3.145231 8.511155 0.508751 1.245710 -0.719451 0.004611 -0.015623 0.002898 0.016545 -0.003502 -0.000177 -0.002049 -0.000640 -0.005134 -0.003857 -0.000833 0.004691 1.682688 1.428477 -0.000672 0.003332 2.215118 -0.236502 1.404469 0.000261 52 H 1.939159 8.144284 18.167875 0.107174 1.155699 0.83232573E+01 0.81891640E+02 1.768290 1.646661 -0.898627 2.444474 0.998450 3.449667 9.428005 0.509581 1.221649 -0.722751 0.030927 -0.017983 -0.005189 0.036150 -0.007458 0.004694 0.013058 0.013402 -0.016028 -0.020238 0.007418 0.012820 1.839475 2.129674 -0.441292 -0.216504 1.754597 0.348002 1.634153 -0.000007 53 H 2.982165 7.290223 15.287511 0.156107 1.003045 0.73651681E+01 0.71924979E+02 1.752745 1.654643 -1.299660 2.264860 0.996620 3.729093 10.949116 0.449937 1.393982 -0.683333 0.011241 -0.009700 -0.000164 0.014849 0.000897 0.002338 -0.002504 0.004898 -0.015011 -0.006577 0.001082 0.005495 1.825828 2.311671 -0.490051 0.014652 1.679115 0.014132 1.486699 0.000533 54 H 2.266531 8.609459 15.845721 0.159314 1.102195 0.80744317E+01 0.78229904E+02 1.672737 1.588501 -1.040558 2.387935 0.998889 3.202306 8.466213 0.539450 1.171909 -0.736024 -0.002941 0.011743 0.009681 0.015501 0.003329 -0.001500 0.001178 -0.001772 -0.009979 -0.004612 -0.000496 0.005108 1.715230 1.434729 0.056730 -0.004514 1.843894 0.516787 1.867068 0.000054 55 H 2.098189 8.196384 14.308783 0.172441 1.030507 0.77582720E+01 0.74980604E+02 1.658018 1.605371 -0.893202 2.478349 0.999216 3.145232 8.511160 0.508751 1.245710 -0.719451 -0.004611 0.002898 -0.015623 0.016545 0.000177 0.003501 -0.002049 0.002247 0.003528 -0.003857 -0.000833 0.004691 1.682689 1.428477 -0.003332 0.000672 1.404469 -0.236502 2.215119 0.000261 56 H 5.224341 8.864375 17.447784 0.107174 1.155699 0.83232572E+01 0.81891640E+02 1.768290 1.646662 -0.898627 2.444474 0.998450 3.449667 9.428006 0.509581 1.221650 -0.722751 -0.030927 -0.005189 -0.017983 0.036150 -0.004694 0.007458 0.013058 0.014715 -0.012088 -0.020238 0.007418 0.012820 1.839475 2.129674 0.216504 0.441293 1.634153 0.348002 1.754597 -0.000007 57 H 2.982165 2.013277 12.622989 0.156107 1.003045 0.73651674E+01 0.71924972E+02 1.752745 1.654643 -1.299660 2.264860 0.996620 3.729093 10.949117 0.449937 1.393982 -0.683333 0.011241 0.009700 0.000164 0.014849 -0.000897 -0.002338 -0.002504 0.004898 -0.015011 -0.006577 0.001082 0.005495 1.825828 2.311671 0.490051 -0.014653 1.679115 0.014132 1.486699 0.000533 58 H 2.266531 0.694041 12.064779 0.159314 1.102195 0.80744359E+01 0.78229955E+02 1.672737 1.588501 -1.040558 2.387935 0.998889 3.202307 8.466216 0.539450 1.171909 -0.736024 -0.002941 -0.011743 -0.009681 0.015501 -0.003329 0.001500 0.001178 -0.001772 -0.009979 -0.004612 -0.000496 0.005108 1.715231 1.434730 -0.056730 0.004514 1.843895 0.516787 1.867068 0.000054 59 H 2.098189 1.107117 13.601717 0.172441 1.030507 0.77582717E+01 0.74980605E+02 1.658018 1.605371 -0.893202 2.478349 0.999216 3.145232 8.511162 0.508751 1.245711 -0.719451 -0.004611 -0.002898 0.015623 0.016545 -0.000177 -0.003501 -0.002049 0.002247 0.003528 -0.003857 -0.000833 0.004691 1.682689 1.428478 0.003332 -0.000672 1.404469 -0.236501 2.215120 0.000261 60 H 5.224341 0.439125 10.462716 0.107174 1.155699 0.83232614E+01 0.81891692E+02 1.768290 1.646662 -0.898627 2.444474 0.998450 3.449668 9.428009 0.509581 1.221649 -0.722751 -0.030927 0.005189 0.017983 0.036150 0.004694 -0.007458 0.013058 0.014715 -0.012088 -0.020238 0.007418 0.012820 1.839475 2.129674 -0.216504 -0.441293 1.634154 0.348002 1.754598 -0.000006 61 H 6.563915 15.287511 2.013277 0.156107 1.003046 0.73651732E+01 0.71925036E+02 1.752745 1.654643 -1.299660 2.264860 0.996620 3.729094 10.949117 0.449937 1.393981 -0.683333 0.011241 -0.000164 0.009700 0.014849 0.002338 -0.000897 0.002504 0.009954 0.000158 -0.006577 0.001082 0.005495 1.825828 2.311671 0.014652 0.490051 1.486699 -0.014132 1.679115 0.000533 62 H 5.848281 15.845721 0.694041 0.159314 1.102195 0.80744363E+01 0.78229962E+02 1.672737 1.588501 -1.040558 2.387934 0.998889 3.202307 8.466217 0.539450 1.171910 -0.736024 -0.002941 0.009681 -0.011743 0.015501 -0.001500 -0.003329 -0.001178 0.004104 0.007648 -0.004612 -0.000496 0.005108 1.715231 1.434730 -0.004514 -0.056730 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0.42778764E+03 0.10030502E+05 10.058121 6.878200 0.092614 1.992988 0.999788 29.779378 85.880833 0.629882 0.414718 -1.063831 0.011007 0.021765 -0.020795 0.032051 0.008968 -0.028112 -0.001569 0.035885 -0.023264 -0.025757 -0.014373 0.040130 13.608837 10.386696 -1.479757 -0.017357 15.589838 -10.079265 14.849977 0.001122 72 C 5.765901 1.447625 15.224247 -0.509850 29.156477 0.46369985E+03 0.11080960E+05 8.008409 6.936256 0.167031 2.007354 0.998003 32.670485 94.755768 0.658751 0.389085 -1.082196 -0.049850 0.028113 0.004119 0.057378 -0.023427 -0.013351 -0.004364 0.015261 -0.051804 -0.028621 -0.006027 0.034648 8.684890 10.584026 -1.024756 -1.235565 7.428564 -0.550766 8.042079 0.001368 73 C 4.524467 2.271915 15.581502 0.226403 31.889866 0.37631832E+03 0.85644324E+04 9.050247 6.669723 -0.035051 2.003598 0.999651 25.908973 74.150462 0.607116 0.443294 -1.043929 0.045152 -0.015347 -0.039850 0.062147 -0.040473 0.001840 0.007317 0.013592 -0.079608 -0.034013 -0.020431 0.054445 11.168385 13.156454 -2.595055 -3.375407 10.092508 -3.315469 10.256193 0.014988 74 C 2.447052 0.264219 17.922262 -0.151959 39.367502 0.42778760E+03 0.10030501E+05 10.058120 6.878199 0.092614 1.992988 0.999788 29.779376 85.880823 0.629882 0.414718 -1.063831 0.011007 -0.021765 0.020795 0.032051 -0.008968 0.028112 -0.001569 0.035885 -0.023264 -0.025757 -0.014374 0.040130 13.608835 10.386694 1.479757 0.017356 15.589836 -10.079264 14.849976 0.001122 75 C 2.184151 15.224247 7.855875 -0.509850 29.156496 0.46370025E+03 0.11080972E+05 8.008413 6.936260 0.167031 2.007354 0.998003 32.670497 94.755819 0.658750 0.389085 -1.082196 -0.049850 0.004119 -0.028113 0.057378 -0.013351 0.023427 0.004364 0.033532 0.003011 -0.028621 -0.006027 0.034648 8.684894 10.584034 -1.235567 1.024757 8.042080 0.550764 7.428569 0.001368 76 C 0.942717 15.581502 7.031585 0.226403 31.889875 0.37631842E+03 0.85644352E+04 9.050249 6.669723 -0.035052 2.003598 0.999651 25.908979 74.150483 0.607116 0.443294 -1.043929 0.045152 -0.039850 0.015347 0.062147 0.001840 0.040473 -0.007317 0.046600 0.019415 -0.034013 -0.020431 0.054445 11.168387 13.156457 -3.375407 2.595057 10.256194 3.315469 10.092510 0.014988 77 C 6.028802 17.922262 9.039281 -0.151959 39.367511 0.42778770E+03 0.10030504E+05 10.058122 6.878200 0.092614 1.992988 0.999788 29.779380 85.880840 0.629882 0.414718 -1.063831 0.011007 0.020795 0.021765 0.032051 0.028112 0.008968 0.001569 0.029575 -0.042196 -0.025757 -0.014373 0.040130 13.608838 10.386696 0.017356 -1.479758 14.849978 10.079266 15.589839 0.001122 78 C 2.184151 12.686253 1.447625 -0.509850 29.156489 0.46370009E+03 0.11080967E+05 8.008412 6.936259 0.167031 2.007354 0.998003 32.670495 94.755811 0.658750 0.389085 -1.082196 -0.049850 -0.004119 0.028113 0.057378 0.013351 -0.023427 0.004364 0.033532 0.003011 -0.028621 -0.006027 0.034648 8.684893 10.584033 1.235566 -1.024757 8.042081 0.550766 7.428567 0.001368 79 C 0.942717 12.328998 2.271915 0.226403 31.889875 0.37631842E+03 0.85644353E+04 9.050249 6.669724 -0.035052 2.003598 0.999651 25.908979 74.150483 0.607116 0.443294 -1.043929 0.045152 0.039850 -0.015347 0.062147 -0.001840 -0.040473 -0.007317 0.046600 0.019415 -0.034013 -0.020432 0.054445 11.168387 13.156458 3.375408 -2.595056 10.256194 3.315469 10.092509 0.014988 80 C 6.028802 9.988238 0.264219 -0.151959 39.367503 0.42778761E+03 0.10030501E+05 10.058120 6.878199 0.092614 1.992988 0.999788 29.779376 85.880822 0.629882 0.414718 -1.063831 0.011007 -0.020795 -0.021765 0.032051 -0.028112 -0.008968 0.001569 0.029575 -0.042196 -0.025757 -0.014374 0.040130 13.608835 10.386694 -0.017356 1.479758 14.849975 10.079264 15.589836 0.001122 81 C 4.979349 10.751125 3.382753 -0.509850 29.156499 0.46370027E+03 0.11080972E+05 8.008415 6.936261 0.167030 2.007354 0.998003 32.670501 94.755838 0.658750 0.389085 -1.082196 0.049850 0.028112 -0.004119 0.057378 0.023427 -0.013351 0.004364 0.015261 -0.051804 -0.028621 -0.006027 0.034648 8.684896 10.584037 1.024757 -1.235568 7.428568 0.550766 8.042083 0.001368 82 C 6.220783 11.575415 3.025498 0.226402 31.889927 0.37631912E+03 0.85644547E+04 9.050257 6.669729 -0.035052 2.003598 0.999651 25.908999 74.150545 0.607115 0.443293 -1.043929 -0.045152 -0.015348 0.039850 0.062147 0.040473 0.001840 -0.007317 0.013593 -0.079608 -0.034013 -0.020432 0.054445 11.168398 13.156474 2.595064 -3.375408 10.092520 3.315472 10.256200 0.014988 83 C 1.134698 9.567719 0.684738 -0.151959 39.367501 0.42778759E+03 0.10030501E+05 10.058120 6.878199 0.092614 1.992988 0.999788 29.779375 85.880818 0.629882 0.414718 -1.063831 -0.011007 -0.021765 -0.020795 0.032051 0.008968 0.028112 0.001569 0.035885 -0.023264 -0.025757 -0.014374 0.040130 13.608834 10.386693 -1.479756 0.017357 15.589835 10.079263 14.849975 0.001122 84 C 4.979349 17.159375 5.920747 -0.509850 29.156506 0.46370044E+03 0.11080978E+05 8.008416 6.936262 0.167030 2.007354 0.998003 32.670503 94.755847 0.658750 0.389085 -1.082196 0.049850 -0.028112 0.004119 0.057378 -0.023427 0.013351 0.004364 0.015261 -0.051804 -0.028621 -0.006026 0.034648 8.684898 10.584039 -1.024757 1.235569 7.428570 0.550764 8.042083 0.001368 85 C 6.220783 16.335085 6.278002 0.226402 31.889925 0.37631908E+03 0.85644537E+04 9.050257 6.669729 -0.035052 2.003598 0.999651 25.908998 74.150543 0.607115 0.443294 -1.043929 -0.045152 0.015348 -0.039850 0.062147 -0.040473 -0.001840 -0.007317 0.013593 -0.079608 -0.034013 -0.020432 0.054445 11.168398 13.156473 -2.595064 3.375407 10.092521 3.315472 10.256200 0.014988 86 C 1.134698 18.342781 8.618762 -0.151959 39.367513 0.42778772E+03 0.10030505E+05 10.058122 6.878200 0.092614 1.992988 0.999788 29.779381 85.880845 0.629882 0.414718 -1.063831 -0.011007 0.021765 0.020795 0.032051 -0.008968 -0.028112 0.001569 0.035885 -0.023264 -0.025757 -0.014374 0.040131 13.608838 10.386696 1.479757 -0.017357 15.589840 10.079267 14.849979 0.001122 87 C 1.397599 3.382753 17.159375 -0.509850 29.156490 0.46370011E+03 0.11080967E+05 8.008412 6.936259 0.167031 2.007354 0.998003 32.670490 94.755786 0.658750 0.389085 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0.46370002E+03 0.11080965E+05 8.008412 6.936259 0.167031 2.007354 0.998003 32.670491 94.755796 0.658750 0.389085 -1.082196 0.049850 0.004119 0.028112 0.057378 0.013351 0.023427 -0.004364 0.033532 0.003011 -0.028621 -0.006027 0.034648 8.684893 10.584032 1.235567 1.024756 8.042082 -0.550766 7.428565 0.001368 91 C 2.639033 6.278002 11.575415 0.226402 31.889916 0.37631899E+03 0.85644511E+04 9.050256 6.669729 -0.035051 2.003598 0.999651 25.908992 74.150524 0.607115 0.443294 -1.043929 -0.045152 -0.039850 -0.015348 0.062147 -0.001840 0.040473 0.007317 0.046600 0.019415 -0.034014 -0.020431 0.054445 11.168396 13.156471 3.375407 2.595063 10.256200 -3.315472 10.092519 0.014988 92 C 4.716448 8.618762 9.567719 -0.151959 39.367506 0.42778765E+03 0.10030502E+05 10.058121 6.878200 0.092614 1.992988 0.999788 29.779378 85.880832 0.629882 0.414718 -1.063831 -0.011007 0.020795 -0.021765 0.032051 -0.028112 0.008968 -0.001569 0.029575 -0.042196 -0.025757 -0.014374 0.040131 13.608836 10.386695 -0.017358 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-0.103881 0.005300 -0.114118 0.154409 0.046146 0.017938 0.006362 0.049763 -0.264649 -0.090251 -0.008152 0.098403 12.776710 13.595084 0.032105 2.756951 12.826700 -5.520102 11.908344 0.041568 134 N 4.182051 3.308325 14.818615 -0.278048 41.716243 0.57870003E+03 0.14423765E+05 10.079347 7.759272 -0.000945 1.991787 0.998013 30.011275 85.119925 0.629885 0.390139 -1.095927 -0.103881 -0.005300 0.114118 0.154409 -0.046146 -0.017938 0.006362 0.049762 -0.264650 -0.090251 -0.008152 0.098403 12.776708 13.595083 -0.032105 -2.756951 12.826698 -5.520101 11.908343 0.041568 135 N 0.600301 14.818615 5.995175 -0.278049 41.716275 0.57870053E+03 0.14423780E+05 10.079351 7.759274 -0.000942 1.991788 0.998013 30.011292 85.119979 0.629885 0.390139 -1.095927 -0.103881 0.114118 0.005300 0.154409 -0.017938 0.046146 -0.006363 0.157206 0.057681 -0.090251 -0.008152 0.098403 12.776714 13.595089 -2.756952 0.032105 11.908348 5.520104 12.826703 0.041569 136 N 0.600301 13.091885 3.308325 -0.278048 41.716275 0.57870054E+03 0.14423781E+05 10.079350 7.759274 -0.000942 1.991788 0.998013 30.011292 85.119979 0.629885 0.390139 -1.095927 -0.103881 -0.114118 -0.005300 0.154409 0.017938 -0.046146 -0.006363 0.157206 0.057681 -0.090251 -0.008152 0.098403 12.776713 13.595089 2.756952 -0.032105 11.908347 5.520103 12.826703 0.041569 137 N 6.563199 12.611825 3.788385 -0.278039 41.715969 0.57869572E+03 0.14423626E+05 10.079291 7.759234 -0.000931 1.991793 0.998013 30.011157 85.119415 0.629888 0.390138 -1.095928 0.103881 -0.005300 -0.114118 0.154409 0.046146 -0.017938 -0.006362 0.049762 -0.264650 -0.090251 -0.008152 0.098403 12.776629 13.595000 0.032117 -2.756924 12.826621 5.520058 11.908265 0.041568 138 N 6.563199 15.298675 5.515115 -0.278039 41.715970 0.57869573E+03 0.14423626E+05 10.079291 7.759234 -0.000931 1.991793 0.998013 30.011157 85.119416 0.629888 0.390138 -1.095928 0.103881 0.005300 0.114118 0.154409 -0.046146 0.017938 -0.006362 0.049762 -0.264650 -0.090251 -0.008152 0.098403 12.776629 13.595000 -0.032116 2.756924 12.826622 5.520058 11.908266 0.041568 139 N 2.981449 3.788385 15.298675 -0.278039 41.715929 0.57869509E+03 0.14423607E+05 10.079286 7.759231 -0.000933 1.991793 0.998013 30.011137 85.119349 0.629888 0.390139 -1.095928 0.103881 -0.114118 0.005299 0.154409 -0.017938 -0.046146 0.006362 0.157206 0.057682 -0.090252 -0.008151 0.098403 12.776622 13.594992 -2.756922 -0.032117 11.908259 -5.520054 12.826615 0.041569 140 N 2.981449 5.515115 12.611825 -0.278039 41.715926 0.57869505E+03 0.14423606E+05 10.079286 7.759231 -0.000933 1.991793 0.998013 30.011136 85.119347 0.629888 0.390139 -1.095928 0.103881 0.114118 -0.005299 0.154409 0.017938 0.046146 0.006362 0.157206 0.057682 -0.090251 -0.008151 0.098403 12.776622 13.594992 2.756922 0.032117 11.908259 -5.520054 12.826614 0.041569 141 N 2.981449 12.611825 5.515115 -0.278048 41.716266 0.57870035E+03 0.14423775E+05 10.079350 7.759273 -0.000943 1.991788 0.998013 30.011288 85.119972 0.629885 0.390139 -1.095927 0.103881 -0.005300 0.114118 0.154409 0.046146 0.017938 0.006362 0.049763 -0.264649 -0.090251 -0.008152 0.098403 12.776712 13.595087 0.032105 2.756953 12.826702 -5.520103 11.908346 0.041569 142 N 2.981449 15.298675 3.788385 -0.278048 41.716264 0.57870031E+03 0.14423774E+05 10.079349 7.759273 -0.000943 1.991788 0.998013 30.011287 85.119969 0.629885 0.390139 -1.095927 0.103881 0.005300 -0.114118 0.154409 -0.046146 -0.017938 0.006362 0.049762 -0.264649 -0.090251 -0.008152 0.098403 12.776711 13.595087 -0.032105 -2.756953 12.826701 -5.520103 11.908346 0.041569 143 N 6.563199 3.788385 12.611825 -0.278049 41.716267 0.57870038E+03 0.14423776E+05 10.079349 7.759273 -0.000942 1.991788 0.998013 30.011288 85.119965 0.629885 0.390139 -1.095927 0.103881 -0.114118 -0.005300 0.154409 -0.017938 0.046146 -0.006363 0.157205 0.057681 -0.090251 -0.008152 0.098403 12.776711 13.595085 -2.756952 0.032106 11.908346 5.520103 12.826701 0.041569 144 N 6.563199 5.515115 15.298675 -0.278049 41.716273 0.57870048E+03 0.14423779E+05 10.079350 7.759274 -0.000941 1.991788 0.998013 30.011291 85.119975 0.629885 0.390139 -1.095927 0.103881 0.114118 0.005300 0.154409 0.017938 -0.046146 -0.006363 0.157205 0.057681 -0.090251 -0.008152 0.098403 12.776712 13.595086 2.756952 -0.032105 11.908347 5.520104 12.826702 0.041568 145 N 0.600301 5.995175 14.818615 -0.278039 41.715947 0.57869534E+03 0.14423615E+05 10.079288 7.759232 -0.000931 1.991793 0.998013 30.011147 85.119385 0.629888 0.390138 -1.095928 -0.103881 0.005300 0.114118 0.154409 0.046146 -0.017938 -0.006362 0.049762 -0.264649 -0.090251 -0.008152 0.098403 12.776624 13.594994 0.032117 -2.756923 12.826618 5.520056 11.908262 0.041569 146 N 0.600301 3.308325 13.091885 -0.278039 41.715952 0.57869542E+03 0.14423617E+05 10.079288 7.759232 -0.000930 1.991794 0.998013 30.011149 85.119388 0.629888 0.390138 -1.095928 -0.103881 -0.005300 -0.114118 0.154409 -0.046146 0.017938 -0.006362 0.049762 -0.264649 -0.090251 -0.008152 0.098403 12.776624 13.594994 -0.032117 2.756923 12.826618 5.520056 11.908262 0.041569 147 N 4.182051 14.818615 3.308325 -0.278039 41.715968 0.57869567E+03 0.14423625E+05 10.079290 7.759233 -0.000931 1.991793 0.998013 30.011157 85.119417 0.629888 0.390138 -1.095928 -0.103881 0.114118 -0.005300 0.154409 -0.017938 -0.046146 0.006362 0.157206 0.057681 -0.090251 -0.008152 0.098403 12.776628 13.594999 -2.756924 -0.032117 11.908265 -5.520058 12.826621 0.041568 148 N 4.182051 13.091885 5.995175 -0.278039 41.715959 0.57869550E+03 0.14423620E+05 10.079290 7.759233 -0.000932 1.991793 0.998013 30.011152 85.119402 0.629888 0.390138 -1.095928 -0.103881 -0.114118 0.005300 0.154409 0.017938 0.046146 0.006362 0.157206 0.057681 -0.090251 -0.008151 0.098403 12.776627 13.594997 2.756924 0.032117 11.908264 -5.520057 12.826620 0.041568 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 12.000135 The total net atomic charge of the unit cell is -0.000003 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= 177904 The rms potential error without charges in kcal/mol is= 1.16381 The rms potential error with partial charges in kcal/mol is= 0.12087 The RRMSE value at monopole order= 0.10386 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.11317 The RRMSE value at monopole order with cloud penetration is= 0.09724 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.12083 The RRMSE value at dipole order= 0.10383 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.12486 The RRMSE value at dipole order with cloud penetration= 0.10728 ****************************************************** 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.