272 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.679000 0.000000 0.000000 }, { 0.000000 24.114000 0.000000 }, { 0.000000 0.000000 24.450000 }] Zn 0.146250 19.902490 12.195171 0.597600 Zn 0.019745 24.070836 16.531378 0.598562 Zn 4.693250 4.211510 -0.029829 0.597600 Zn 4.819755 0.043164 4.306379 0.598562 Zn 9.532750 7.845490 0.029829 0.597600 Zn -0.019745 12.013836 20.143621 0.598562 Zn 4.985750 16.268510 12.254829 0.597600 Zn 4.859245 12.100164 7.918621 0.598562 Zn 9.532750 4.211510 12.254829 0.597600 Zn -0.019745 0.043164 7.918621 0.598562 Zn 4.985750 19.902490 0.029829 0.597600 Zn 4.859245 24.070836 20.143621 0.598562 Zn 0.146250 16.268510 -0.029829 0.597600 Zn 0.019745 12.100164 4.306379 0.598562 Zn 4.693250 7.845490 12.195171 0.597600 Zn 4.819755 12.013836 16.531378 0.598562 H 9.466062 22.799787 13.635765 0.069528 H 2.930801 23.274833 17.740920 0.084146 H 9.426378 17.497118 14.269020 0.098977 H 0.059042 1.246694 19.452420 0.102485 H 6.954362 18.659413 11.420595 0.073933 H 1.988067 1.239460 20.953650 0.103312 H 0.715278 22.640635 10.718880 0.082756 H 7.452830 16.030987 14.347260 0.107272 H 1.317312 19.491346 15.051420 0.099490 H 7.822568 21.560327 7.909575 0.109972 H 1.270853 21.145567 16.885170 0.109341 H 7.854509 19.802417 9.625965 0.104650 H 5.052438 1.314213 1.410765 0.069528 H 1.908699 0.839167 5.515920 0.084146 H 5.092122 6.616882 2.044020 0.098977 H 4.780458 22.867306 7.227420 0.102485 H 7.564139 5.454587 23.645595 0.073933 H 2.851433 22.874540 8.728650 0.103312 H 4.124222 1.473365 22.943880 0.082756 H 7.065670 8.083013 2.122260 0.107272 H 3.522188 4.622654 2.826420 0.099490 H 6.695932 2.553673 20.134575 0.109972 H 3.568647 2.968433 4.660170 0.109342 H 6.663992 4.311583 21.850965 0.104650 H 0.212938 10.742787 23.039235 0.069528 H 6.748199 11.217833 18.934080 0.084146 H 0.252622 5.440118 22.405980 0.098977 H 9.619958 13.303694 17.222580 0.102485 H 2.724639 6.602413 0.804405 0.073933 H 7.690933 13.296460 15.721350 0.103312 H 8.963722 10.583635 1.506120 0.082756 H 2.226170 3.973987 22.327740 0.107272 H 8.361688 7.434346 21.623580 0.099490 H 1.856432 9.503327 4.315425 0.109972 H 8.408147 9.088567 19.789830 0.109341 H 1.824492 7.745417 2.599035 0.104649 H 4.626562 13.371213 10.814235 0.069528 H 7.770301 12.896167 6.709080 0.084146 H 4.586878 18.673882 10.180980 0.098977 H 4.898542 10.810306 4.997580 0.102485 H 2.114862 17.511587 13.029405 0.073933 H 6.827567 10.817540 3.496350 0.103312 H 5.554778 13.530365 13.731120 0.082757 H 2.613330 20.140013 10.102740 0.107272 H 6.156812 16.679654 9.398580 0.099490 H 2.983068 14.610673 16.540425 0.109972 H 6.110353 15.025433 7.564830 0.109341 H 3.015009 16.368583 14.824035 0.104649 H 0.212938 1.314213 10.814235 0.069528 H 6.748199 0.839167 6.709080 0.084146 H 0.252622 6.616882 10.180980 0.098977 H 9.619958 22.867306 4.997580 0.102485 H 2.724639 5.454587 13.029405 0.073933 H 7.690933 22.874540 3.496350 0.103312 H 8.963722 1.473365 13.731120 0.082756 H 2.226170 8.083013 10.102740 0.107272 H 8.361688 4.622654 9.398580 0.099490 H 1.856432 2.553673 16.540425 0.109972 H 8.408147 2.968433 7.564830 0.109341 H 1.824492 4.311583 14.824035 0.104650 H 4.626562 22.799787 23.039235 0.069528 H 7.770301 23.274833 18.934080 0.084146 H 4.586878 17.497118 22.405980 0.098977 H 4.898542 1.246694 17.222580 0.102485 H 2.114862 18.659413 0.804405 0.073933 H 6.827567 1.239460 15.721350 0.103312 H 5.554778 22.640635 1.506120 0.082757 H 2.613330 16.030987 22.327740 0.107272 H 6.156812 19.491346 21.623580 0.099490 H 2.983068 21.560327 4.315425 0.109972 H 6.110353 21.145567 19.789830 0.109341 H 3.015009 19.802417 2.599035 0.104650 H 9.466062 13.371213 1.410765 0.069528 H 2.930801 12.896167 5.515920 0.084146 H 9.426378 18.673882 2.044020 0.098977 H 0.059042 10.810306 7.227420 0.102485 H 6.954362 17.511587 23.645595 0.073933 H 1.988067 10.817540 8.728650 0.103312 H 0.715278 13.530365 22.943880 0.082756 H 7.452830 20.140013 2.122260 0.107272 H 1.317312 16.679654 2.826420 0.099490 H 7.822568 14.610673 20.134575 0.109972 H 1.270853 15.025433 4.660170 0.109341 H 7.854509 16.368583 21.850965 0.104649 H 5.052438 10.742787 13.635765 0.069528 H 1.908699 11.217833 17.740920 0.084146 H 5.092122 5.440118 14.269020 0.098977 H 4.780458 13.303694 19.452420 0.102485 H 7.564139 6.602413 11.420595 0.073933 H 2.851433 13.296460 20.953650 0.103312 H 4.124222 10.583635 10.718880 0.082757 H 7.065670 3.973987 14.347260 0.107272 H 3.522188 7.434346 15.051420 0.099490 H 6.695932 9.503327 7.909575 0.109972 H 3.568647 9.088567 16.885170 0.109341 H 6.663992 7.745417 9.625965 0.104649 C 0.166479 22.160766 14.227455 0.122032 C 2.452659 23.814986 18.357060 0.107325 C 8.678191 17.550169 13.687110 -0.080564 C 0.889500 0.819876 19.276380 -0.070762 C 7.340554 18.174722 12.144315 0.118188 C 1.951286 0.822287 20.100345 -0.080248 C 0.075496 22.141475 10.224990 0.101058 C 7.595111 16.742350 13.736010 -0.072193 C 0.993065 20.381153 14.980515 -0.085311 C 8.364592 21.562739 8.691975 -0.072985 C 0.963061 21.287839 15.997635 -0.069453 C 8.371367 20.600590 9.645525 -0.072457 C 4.673021 1.953234 2.002455 0.122032 C 2.386841 0.299014 6.132060 0.107325 C 5.840309 6.563831 1.462110 -0.080564 C 3.950000 23.294124 7.051380 -0.070762 C 7.177946 5.939278 24.369315 0.118188 C 2.888214 23.291713 7.875345 -0.080249 C 4.764004 1.972525 22.449990 0.101058 C 6.923389 7.371650 1.511010 -0.072193 C 3.846435 3.732847 2.755515 -0.085311 C 6.153908 2.551261 20.916975 -0.072985 C 3.876440 2.826161 3.772635 -0.069453 C 6.147133 3.513410 21.870525 -0.072457 C 9.512521 10.103766 22.447545 0.122032 C 7.226341 11.757986 18.317940 0.107325 C 1.000809 5.493169 22.987890 -0.080564 C 8.789500 12.876876 17.398620 -0.070762 C 2.338446 6.117722 0.080685 0.118188 C 7.727714 12.879287 16.574655 -0.080248 C 9.603504 10.084475 2.000010 0.101058 C 2.083889 4.685350 22.938990 -0.072193 C 8.685935 8.324153 21.694485 -0.085311 C 1.314408 9.505739 3.533025 -0.072985 C 8.715939 9.230839 20.677365 -0.069453 C 1.307633 8.543590 2.579475 -0.072456 C 5.005979 14.010234 10.222545 0.122032 C 7.292159 12.356014 6.092940 0.107325 C 3.838691 18.620831 10.762890 -0.080564 C 5.729000 11.237124 5.173620 -0.070762 C 2.501054 17.996278 12.305685 0.118188 C 6.790786 11.234713 4.349655 -0.080249 C 4.914996 14.029525 14.225010 0.101058 C 2.755611 19.428650 10.713990 -0.072193 C 5.832565 15.789847 9.469485 -0.085311 C 3.525092 14.608261 15.758025 -0.072985 C 5.802561 14.883161 8.452365 -0.069453 C 3.531867 15.570410 14.804475 -0.072457 C 9.512521 1.953234 10.222545 0.122032 C 7.226341 0.299014 6.092940 0.107325 C 1.000809 6.563831 10.762890 -0.080564 C 8.789500 23.294124 5.173620 -0.070762 C 2.338446 5.939278 12.305685 0.118188 C 7.727714 23.291713 4.349655 -0.080248 C 9.603504 1.972525 14.225010 0.101058 C 2.083889 7.371650 10.713990 -0.072193 C 8.685935 3.732847 9.469485 -0.085311 C 1.314408 2.551261 15.758025 -0.072985 C 8.715939 2.826161 8.452365 -0.069453 C 1.307633 3.513410 14.804475 -0.072457 C 5.005979 22.160766 22.447545 0.122032 C 7.292159 23.814986 18.317940 0.107325 C 3.838691 17.550169 22.987890 -0.080564 C 5.729000 0.819876 17.398620 -0.070762 C 2.501054 18.174722 0.080685 0.118188 C 6.790786 0.822287 16.574655 -0.080249 C 4.914996 22.141475 2.000010 0.101058 C 2.755611 16.742350 22.938990 -0.072193 C 5.832565 20.381153 21.694485 -0.085311 C 3.525092 21.562739 3.533025 -0.072985 C 5.802561 21.287839 20.677365 -0.069453 C 3.531867 20.600590 2.579475 -0.072457 C 0.166479 14.010234 2.002455 0.122032 C 2.452659 12.356014 6.132060 0.107325 C 8.678191 18.620831 1.462110 -0.080564 C 0.889500 11.237124 7.051380 -0.070762 C 7.340554 17.996278 24.369315 0.118188 C 1.951286 11.234713 7.875345 -0.080248 C 0.075496 14.029525 22.449990 0.101058 C 7.595111 19.428650 1.511010 -0.072193 C 0.993065 15.789847 2.755515 -0.085311 C 8.364592 14.608261 20.916975 -0.072985 C 0.963061 14.883161 3.772635 -0.069453 C 8.371367 15.570410 21.870525 -0.072456 C 4.673021 10.103766 14.227455 0.122032 C 2.386841 11.757986 18.357060 0.107325 C 5.840309 5.493169 13.687110 -0.080564 C 3.950000 12.876876 19.276380 -0.070762 C 7.177946 6.117722 12.144315 0.118188 C 2.888214 12.879287 20.100345 -0.080249 C 4.764004 10.084475 10.224990 0.101058 C 6.923389 4.685350 13.736010 -0.072193 C 3.846435 8.324153 14.980515 -0.085311 C 6.153908 9.505739 8.691975 -0.072985 C 3.876440 9.230839 15.997635 -0.069453 C 6.147133 8.543590 9.645525 -0.072456 N 8.533006 18.456856 12.667545 -0.275510 N 6.744327 17.135408 12.745785 -0.279712 N 1.175999 0.122981 18.161460 -0.275557 N 2.960806 0.132627 19.515990 -0.270190 N 0.483950 20.947832 13.848480 -0.262854 N 0.419101 22.421197 15.515970 -0.279849 N 9.242477 20.957477 10.645530 -0.270149 N 9.260867 22.544179 9.029385 -0.272834 N 5.985494 5.657144 0.442545 -0.275510 N 7.774173 6.978592 0.520785 -0.279712 N 3.663502 23.991019 5.936460 -0.275557 N 1.878694 23.981373 7.290990 -0.270189 N 4.355550 3.166168 1.623480 -0.262854 N 4.420399 1.692803 3.290970 -0.279849 N 5.276023 3.156523 22.870530 -0.270149 N 5.257633 1.569821 21.254385 -0.272834 N 1.145994 6.399856 24.007455 -0.275510 N 2.934673 5.078408 23.929215 -0.279712 N 8.503001 12.179981 18.513540 -0.275557 N 6.718194 12.189627 17.159010 -0.270189 N 9.195050 8.890832 22.826520 -0.262854 N 9.259899 10.364197 21.159030 -0.279849 N 0.436523 8.900477 1.579470 -0.270149 N 0.418133 10.487179 3.195615 -0.272834 N 3.693506 17.714144 11.782455 -0.275510 N 1.904827 19.035592 11.704215 -0.279712 N 6.015499 11.934019 6.288540 -0.275557 N 7.800306 11.924373 4.934010 -0.270189 N 5.323450 15.223168 10.601520 -0.262854 N 5.258601 13.749803 8.934030 -0.279849 N 4.402977 15.213523 13.804470 -0.270149 N 4.421367 13.626821 15.420615 -0.272834 N 1.145994 5.657144 11.782455 -0.275510 N 2.934673 6.978592 11.704215 -0.279712 N 8.503001 23.991019 6.288540 -0.275557 N 6.718194 23.981373 4.934010 -0.270189 N 9.195050 3.166168 10.601520 -0.262854 N 9.259899 1.692803 8.934030 -0.279849 N 0.436523 3.156523 13.804470 -0.270149 N 0.418133 1.569821 15.420615 -0.272834 N 3.693506 18.456856 24.007455 -0.275510 N 1.904827 17.135408 23.929215 -0.279712 N 6.015499 0.122981 18.513540 -0.275557 N 7.800306 0.132627 17.159010 -0.270189 N 5.323450 20.947832 22.826520 -0.262854 N 5.258601 22.421197 21.159030 -0.279849 N 4.402977 20.957477 1.579470 -0.270149 N 4.421367 22.544179 3.195615 -0.272834 N 8.533006 17.714144 0.442545 -0.275510 N 6.744327 19.035592 0.520785 -0.279712 N 1.175999 11.934019 5.936460 -0.275557 N 2.960806 11.924373 7.290990 -0.270189 N 0.483950 15.223168 1.623480 -0.262854 N 0.419101 13.749803 3.290970 -0.279849 N 9.242477 15.213523 22.870530 -0.270149 N 9.260867 13.626821 21.254385 -0.272834 N 5.985494 6.399856 12.667545 -0.275510 N 7.774173 5.078408 12.745785 -0.279712 N 3.663502 12.179981 18.161460 -0.275557 N 1.878694 12.189627 19.515990 -0.270189 N 4.355550 8.890832 13.848480 -0.262854 N 4.420399 10.364197 15.515970 -0.279849 N 5.276023 8.900477 10.645530 -0.270149 N 5.257633 10.487179 9.029385 -0.272834 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 Zn 0.146250 19.902490 12.195171 0.597600 114.930248 0.21909073E+04 0.72347852E+05 18.781056 14.979528 0.698234 2.036726 0.995496 51.234624 141.364482 0.482949 0.384064 -1.158382 -0.000793 -0.005181 0.003401 0.006248 0.004132 0.023479 -0.039704 -0.013741 0.067275 -0.044974 -0.009948 0.054923 22.621002 21.911236 0.703470 -0.813599 21.894895 -0.095526 24.056875 0.000003 2 Zn 0.019745 24.070836 16.531378 0.598562 116.297347 0.22151864E+04 0.73283252E+05 18.896141 15.039025 0.743845 2.050564 0.995497 51.122603 140.756130 0.483561 0.382878 -1.160356 -0.001386 0.002923 0.006378 0.007151 -0.006743 0.034934 -0.015561 -0.008403 0.036764 -0.036200 -0.007503 0.043702 22.929748 22.232163 -0.114667 -1.722617 23.546878 2.798951 23.010202 0.000003 3 Zn 4.693250 4.211510 -0.029829 0.597600 114.930245 0.21909073E+04 0.72347849E+05 18.781056 14.979528 0.698234 2.036726 0.995496 51.234623 141.364479 0.482949 0.384064 -1.158382 0.000793 0.005181 0.003401 0.006248 0.004132 -0.023479 0.039704 -0.013741 0.067275 -0.044974 -0.009948 0.054923 22.621002 21.911236 0.703470 0.813599 21.894894 0.095525 24.056876 0.000003 4 Zn 4.819755 0.043164 4.306379 0.598562 116.297348 0.22151862E+04 0.73283244E+05 18.896141 15.039025 0.743845 2.050564 0.995497 51.122603 140.756132 0.483561 0.382878 -1.160356 0.001386 -0.002923 0.006378 0.007151 -0.006743 -0.034934 0.015561 -0.008403 0.036764 -0.036200 -0.007503 0.043702 22.929749 22.232174 -0.114665 1.722605 23.546859 -2.798954 23.010214 0.000003 5 Zn 9.532750 7.845490 0.029829 0.597600 114.930247 0.21909073E+04 0.72347850E+05 18.781056 14.979528 0.698234 2.036726 0.995496 51.234624 141.364480 0.482949 0.384064 -1.158382 0.000793 -0.005181 -0.003401 0.006248 -0.004132 0.023479 0.039704 -0.013741 0.067275 -0.044974 -0.009948 0.054923 22.621001 21.911235 -0.703470 -0.813598 21.894894 0.095525 24.056875 0.000003 6 Zn -0.019745 12.013836 20.143621 0.598562 116.297344 0.22151865E+04 0.73283255E+05 18.896141 15.039026 0.743845 2.050564 0.995497 51.122604 140.756134 0.483561 0.382878 -1.160356 0.001386 0.002923 -0.006378 0.007151 0.006743 0.034934 0.015561 -0.008403 0.036764 -0.036200 -0.007503 0.043702 22.929747 22.232176 0.114666 -1.722607 23.546858 -2.798952 23.010207 0.000003 7 Zn 4.985750 16.268510 12.254829 0.597600 114.930251 0.21909074E+04 0.72347854E+05 18.781056 14.979528 0.698234 2.036726 0.995496 51.234625 141.364484 0.482949 0.384064 -1.158382 -0.000793 0.005181 -0.003401 0.006248 -0.004132 -0.023479 -0.039704 -0.013741 0.067275 -0.044974 -0.009948 0.054923 22.621002 21.911236 -0.703471 0.813599 21.894895 -0.095526 24.056876 0.000003 8 Zn 4.859245 12.100164 7.918621 0.598562 116.297343 0.22151864E+04 0.73283252E+05 18.896140 15.039025 0.743845 2.050564 0.995497 51.122603 140.756130 0.483561 0.382878 -1.160356 -0.001386 -0.002923 -0.006378 0.007151 0.006743 -0.034934 -0.015561 -0.008403 0.036764 -0.036200 -0.007503 0.043702 22.929747 22.232176 0.114666 1.722608 23.546858 2.798952 23.010207 0.000003 9 Zn 9.532750 4.211510 12.254829 0.597600 114.930248 0.21909073E+04 0.72347849E+05 18.781056 14.979528 0.698234 2.036726 0.995496 51.234623 141.364479 0.482949 0.384064 -1.158382 0.000793 0.005181 -0.003401 0.006248 0.004132 0.023479 -0.039704 -0.013741 0.067275 -0.044974 -0.009948 0.054923 22.621002 21.911236 0.703470 -0.813598 21.894895 -0.095526 24.056876 0.000003 10 Zn -0.019745 0.043164 7.918621 0.598562 116.297339 0.22151864E+04 0.73283250E+05 18.896140 15.039025 0.743845 2.050564 0.995497 51.122602 140.756129 0.483561 0.382878 -1.160356 0.001386 -0.002923 -0.006378 0.007151 -0.006743 0.034934 -0.015561 -0.008403 0.036764 -0.036200 -0.007503 0.043702 22.929747 22.232176 -0.114666 -1.722608 23.546858 2.798952 23.010206 0.000003 11 Zn 4.985750 19.902490 0.029829 0.597600 114.930246 0.21909073E+04 0.72347850E+05 18.781056 14.979528 0.698234 2.036726 0.995496 51.234623 141.364480 0.482949 0.384064 -1.158382 -0.000793 -0.005181 -0.003401 0.006248 0.004132 -0.023479 0.039704 -0.013741 0.067275 -0.044974 -0.009948 0.054923 22.621002 21.911235 0.703471 0.813599 21.894895 0.095526 24.056877 0.000003 12 Zn 4.859245 24.070836 20.143621 0.598562 116.297339 0.22151864E+04 0.73283250E+05 18.896140 15.039025 0.743845 2.050564 0.995497 51.122602 140.756129 0.483561 0.382878 -1.160356 -0.001386 0.002923 -0.006378 0.007151 -0.006743 -0.034934 0.015561 -0.008403 0.036764 -0.036200 -0.007503 0.043702 22.929747 22.232176 -0.114666 1.722608 23.546858 -2.798952 23.010206 0.000003 13 Zn 0.146250 16.268510 -0.029829 0.597600 114.930242 0.21909073E+04 0.72347848E+05 18.781055 14.979528 0.698234 2.036726 0.995496 51.234623 141.364478 0.482949 0.384064 -1.158382 -0.000793 0.005181 0.003401 0.006248 -0.004132 0.023479 0.039704 -0.013741 0.067275 -0.044974 -0.009948 0.054923 22.621001 21.911235 -0.703470 -0.813599 21.894893 0.095526 24.056874 0.000003 14 Zn 0.019745 12.100164 4.306379 0.598562 116.297340 0.22151864E+04 0.73283250E+05 18.896140 15.039025 0.743845 2.050564 0.995497 51.122603 140.756128 0.483561 0.382878 -1.160356 -0.001386 -0.002923 0.006378 0.007151 0.006743 0.034934 0.015561 -0.008403 0.036764 -0.036200 -0.007503 0.043702 22.929746 22.232177 0.114666 -1.722608 23.546856 -2.798951 23.010206 0.000003 15 Zn 4.693250 7.845490 12.195171 0.597600 114.930245 0.21909073E+04 0.72347848E+05 18.781056 14.979527 0.698234 2.036726 0.995496 51.234623 141.364478 0.482949 0.384064 -1.158382 0.000793 -0.005181 0.003401 0.006248 -0.004132 -0.023479 -0.039704 -0.013741 0.067275 -0.044974 -0.009948 0.054923 22.621002 21.911236 -0.703470 0.813599 21.894895 -0.095525 24.056875 0.000003 16 Zn 4.819755 12.013836 16.531378 0.598562 116.297350 0.22151862E+04 0.73283242E+05 18.896141 15.039024 0.743845 2.050564 0.995497 51.122603 140.756130 0.483561 0.382878 -1.160356 0.001386 0.002923 0.006378 0.007151 0.006743 -0.034934 -0.015561 -0.008403 0.036764 -0.036200 -0.007503 0.043702 22.929749 22.232160 0.114667 1.722614 23.546880 2.798953 23.010208 0.000003 17 H 9.466062 22.799787 13.635765 0.069528 1.564876 0.11802997E+02 0.12642204E+03 2.139898 1.946193 -1.193002 2.291022 0.995616 3.861711 10.926117 0.475187 1.203402 -0.727216 -0.022032 0.033271 -0.032497 0.051463 -0.016071 0.009974 0.000039 -0.024639 0.027173 -0.027032 0.008718 0.018314 2.201127 1.750688 -0.397235 0.328488 2.524433 -0.528586 2.328260 0.000001 18 H 2.930801 23.274833 17.740920 0.084146 1.506694 0.11509030E+02 0.12291084E+03 2.124333 1.952110 -1.138917 2.322893 0.995805 3.779721 10.796256 0.461906 1.241656 -0.719128 0.028302 -0.032451 -0.034876 0.055411 -0.015191 0.002990 0.016416 0.019382 0.014389 -0.028169 0.009063 0.019106 2.179000 2.167005 -0.330373 -0.336166 2.095825 0.570737 2.274171 0.000001 19 H 9.426378 17.497118 14.269020 0.098977 1.375850 0.10015627E+02 0.10341592E+03 2.006554 1.826203 -0.938712 2.417093 0.998188 3.628401 10.225175 0.475057 1.248680 -0.717374 0.031375 -0.006799 0.031118 0.044709 0.008879 0.015589 -0.024733 0.009693 0.006432 -0.034503 0.009026 0.025477 2.088247 2.621834 0.078905 0.598587 1.673648 -0.010946 1.969260 0.000000 20 H 0.059042 1.246694 19.452420 0.102485 1.345214 0.96823189E+01 0.99124147E+02 1.970949 1.789547 -1.065021 2.361754 0.997223 3.626125 10.172579 0.482356 1.240333 -0.718635 -0.036218 0.022967 0.012821 0.044762 -0.017703 0.001850 0.016959 0.015846 0.024406 -0.029802 0.007777 0.022025 2.065956 2.848619 -0.480053 -0.174646 1.712990 0.140820 1.636259 0.000000 21 H 6.954362 18.659413 11.420595 0.073933 1.402682 0.10330964E+02 0.10827646E+03 2.068464 1.876165 -1.271942 2.258468 0.994280 3.980610 11.569984 0.457383 1.277711 -0.708161 -0.021266 0.026581 -0.036707 0.050062 0.010724 0.012106 -0.014737 0.006873 0.001025 -0.025487 0.010881 0.014606 2.140952 2.017278 -0.140151 0.425713 2.043679 -0.583329 2.361899 0.000001 22 H 1.988067 1.239460 20.953650 0.103312 1.444465 0.10407317E+02 0.10820676E+03 2.056201 1.849051 -1.024639 2.381274 0.997471 3.603283 10.101173 0.478190 1.231942 -0.721722 -0.005205 0.020007 0.038790 0.043955 -0.017337 -0.000134 0.016472 0.022358 0.021028 -0.029956 0.007187 0.022769 2.163179 1.736177 0.078739 0.227527 1.890781 0.670736 2.862579 -0.000000 23 H 0.715278 22.640635 10.718880 0.082756 1.455540 0.10965151E+02 0.11518606E+03 2.050017 1.887030 -0.944193 2.415378 0.998663 3.615970 10.097548 0.478792 1.217795 -0.725810 0.037555 0.029166 0.028361 0.055366 0.018395 0.015624 -0.007371 -0.010380 0.007203 -0.029383 0.010155 0.019228 2.108404 2.120202 0.432827 0.404761 2.118222 0.296911 2.086787 0.000001 24 H 7.452830 16.030987 14.347260 0.107272 1.335391 0.94895801E+01 0.97079671E+02 1.994800 1.795997 -1.050732 2.370783 0.997116 3.653787 10.391108 0.469709 1.274664 -0.710689 -0.002209 -0.029879 0.032330 0.044078 0.005787 0.014428 -0.019455 0.008520 0.007867 -0.027643 0.005434 0.022209 2.100617 1.711101 0.316279 -0.172142 2.465024 -0.778660 2.125725 0.000000 25 H 1.317312 19.491346 15.051420 0.099490 1.354744 0.97203403E+01 0.99439261E+02 1.969100 1.785222 -0.978152 2.400500 0.997766 3.598655 10.035049 0.486963 1.229516 -0.721454 0.016445 -0.040955 0.009972 0.045246 -0.014592 0.016030 -0.004457 -0.036401 0.038147 -0.033844 0.007801 0.026043 2.068574 1.702728 -0.425916 0.005968 2.879833 0.143226 1.623160 -0.000000 26 H 7.822568 21.560327 7.909575 0.109972 1.399933 0.10161974E+02 0.10504618E+03 2.016535 1.829816 -1.011025 2.393368 0.997627 3.554561 9.941537 0.479552 1.235572 -0.721064 -0.030271 -0.005267 -0.037686 0.048625 0.018830 0.021278 -0.004401 -0.001960 0.004685 -0.031029 0.005153 0.025876 2.114594 2.040909 -0.038696 0.705282 1.641609 -0.198844 2.661264 -0.000000 27 H 1.270853 21.145567 16.885170 0.109341 1.433121 0.10478587E+02 0.10839041E+03 1.997004 1.821885 -1.002282 2.396251 0.997728 3.475830 9.504340 0.498480 1.187874 -0.733319 0.016472 -0.012769 0.041776 0.046686 -0.016708 0.012496 -0.005478 -0.031346 0.032442 -0.030514 0.005241 0.025274 2.067081 1.680437 -0.018980 0.456896 1.674089 0.008112 2.846716 -0.000001 28 H 7.854509 19.802417 9.625965 0.104650 1.312317 0.91931230E+01 0.92788559E+02 1.931802 1.737571 -0.955409 2.413772 0.998086 3.543715 9.831052 0.492744 1.231553 -0.720808 -0.025292 -0.036938 -0.007537 0.045397 0.018039 0.021150 -0.003561 -0.008283 0.011770 -0.031187 0.006394 0.024793 2.040366 1.938240 0.699948 -0.063022 2.573842 -0.200973 1.609015 -0.000000 29 H 5.052438 1.314213 1.410765 0.069528 1.564877 0.11803001E+02 0.12642209E+03 2.139898 1.946193 -1.193002 2.291022 0.995616 3.861712 10.926118 0.475188 1.203401 -0.727216 0.022032 -0.033271 -0.032497 0.051463 -0.016071 -0.009974 -0.000039 -0.024639 0.027173 -0.027032 0.008718 0.018314 2.201127 1.750688 -0.397235 -0.328488 2.524432 0.528586 2.328260 0.000001 30 H 1.908699 0.839167 5.515920 0.084146 1.506694 0.11509032E+02 0.12291086E+03 2.124332 1.952110 -1.138917 2.322893 0.995805 3.779722 10.796256 0.461906 1.241655 -0.719128 -0.028302 0.032451 -0.034876 0.055411 -0.015191 -0.002990 -0.016416 0.019382 0.014389 -0.028169 0.009063 0.019106 2.178999 2.167004 -0.330373 0.336166 2.095824 -0.570737 2.274170 0.000001 31 H 5.092122 6.616882 2.044020 0.098977 1.375851 0.10015631E+02 0.10341597E+03 2.006554 1.826203 -0.938712 2.417093 0.998188 3.628402 10.225177 0.475057 1.248680 -0.717374 -0.031375 0.006799 0.031118 0.044709 0.008879 -0.015589 0.024733 0.009693 0.006432 -0.034503 0.009026 0.025477 2.088248 2.621834 0.078905 -0.598587 1.673648 0.010946 1.969260 0.000000 32 H 4.780458 22.867306 7.227420 0.102485 1.345214 0.96823203E+01 0.99124170E+02 1.970949 1.789548 -1.065021 2.361754 0.997223 3.626125 10.172581 0.482356 1.240334 -0.718635 0.036218 -0.022967 0.012821 0.044762 -0.017703 -0.001850 -0.016959 0.015846 0.024406 -0.029802 0.007777 0.022025 2.065957 2.848620 -0.480053 0.174646 1.712991 -0.140820 1.636259 0.000000 33 H 7.564139 5.454587 23.645595 0.073933 1.402682 0.10330968E+02 0.10827651E+03 2.068464 1.876166 -1.271942 2.258468 0.994280 3.980610 11.569984 0.457383 1.277711 -0.708161 0.021266 -0.026581 -0.036707 0.050062 0.010724 -0.012106 0.014737 0.006873 0.001025 -0.025487 0.010881 0.014606 2.140953 2.017280 -0.140152 -0.425713 2.043679 0.583329 2.361899 0.000001 34 H 2.851433 22.874540 8.728650 0.103312 1.444464 0.10407310E+02 0.10820666E+03 2.056200 1.849050 -1.024638 2.381274 0.997471 3.603282 10.101169 0.478190 1.231942 -0.721722 0.005205 -0.020007 0.038790 0.043955 -0.017337 0.000134 -0.016472 0.022358 0.021028 -0.029956 0.007187 0.022769 2.163178 1.736177 0.078739 -0.227527 1.890780 -0.670735 2.862577 -0.000000 35 H 4.124222 1.473365 22.943880 0.082756 1.455539 0.10965143E+02 0.11518597E+03 2.050016 1.887029 -0.944192 2.415378 0.998664 3.615969 10.097545 0.478792 1.217795 -0.725810 -0.037555 -0.029166 0.028361 0.055366 0.018395 -0.015624 0.007371 -0.010380 0.007203 -0.029383 0.010155 0.019228 2.108403 2.120201 0.432827 -0.404761 2.118221 -0.296911 2.086787 0.000001 36 H 7.065670 8.083013 2.122260 0.107272 1.335391 0.94895803E+01 0.97079671E+02 1.994800 1.795997 -1.050732 2.370783 0.997116 3.653787 10.391107 0.469709 1.274664 -0.710689 0.002209 0.029879 0.032330 0.044078 0.005787 -0.014428 0.019455 0.008520 0.007867 -0.027643 0.005434 0.022209 2.100616 1.711101 0.316279 0.172142 2.465023 0.778659 2.125725 0.000000 37 H 3.522188 4.622654 2.826420 0.099490 1.354745 0.97203447E+01 0.99439316E+02 1.969100 1.785222 -0.978152 2.400500 0.997766 3.598656 10.035052 0.486963 1.229516 -0.721454 -0.016445 0.040955 0.009972 0.045246 -0.014592 -0.016030 0.004457 -0.036401 0.038147 -0.033844 0.007801 0.026043 2.068574 1.702728 -0.425916 -0.005968 2.879834 -0.143226 1.623160 -0.000000 38 H 6.695932 2.553673 20.134575 0.109972 1.399933 0.10161975E+02 0.10504620E+03 2.016535 1.829816 -1.011025 2.393368 0.997627 3.554561 9.941537 0.479552 1.235572 -0.721064 0.030271 0.005267 -0.037686 0.048625 0.018830 -0.021278 0.004401 -0.001960 0.004685 -0.031029 0.005153 0.025876 2.114594 2.040909 -0.038696 -0.705282 1.641609 0.198844 2.661264 -0.000000 39 H 3.568647 2.968433 4.660170 0.109342 1.433120 0.10478587E+02 0.10839041E+03 1.997004 1.821885 -1.002282 2.396251 0.997728 3.475830 9.504339 0.498480 1.187874 -0.733320 -0.016472 0.012769 0.041776 0.046686 -0.016708 -0.012496 0.005478 -0.031346 0.032442 -0.030514 0.005241 0.025274 2.067080 1.680437 -0.018980 -0.456896 1.674089 -0.008112 2.846715 -0.000001 40 H 6.663992 4.311583 21.850965 0.104650 1.312317 0.91931272E+01 0.92788610E+02 1.931803 1.737571 -0.955409 2.413772 0.998086 3.543715 9.831052 0.492744 1.231553 -0.720808 0.025292 0.036938 -0.007537 0.045397 0.018039 -0.021150 0.003561 -0.008283 0.011770 -0.031187 0.006394 0.024793 2.040366 1.938241 0.699949 0.063022 2.573842 0.200973 1.609016 -0.000000 41 H 0.212938 10.742787 23.039235 0.069528 1.564877 0.11803001E+02 0.12642209E+03 2.139898 1.946193 -1.193002 2.291022 0.995616 3.861712 10.926118 0.475188 1.203401 -0.727216 0.022032 0.033271 0.032497 0.051463 0.016071 0.009974 -0.000039 -0.024639 0.027173 -0.027032 0.008718 0.018314 2.201127 1.750688 0.397235 0.328488 2.524432 0.528586 2.328260 0.000001 42 H 6.748199 11.217833 18.934080 0.084146 1.506694 0.11509034E+02 0.12291089E+03 2.124332 1.952110 -1.138917 2.322893 0.995805 3.779722 10.796257 0.461906 1.241655 -0.719128 -0.028302 -0.032451 0.034876 0.055411 0.015191 0.002990 -0.016416 0.019382 0.014389 -0.028169 0.009063 0.019106 2.179000 2.167005 0.330373 -0.336166 2.095825 -0.570737 2.274171 0.000001 43 H 0.252622 5.440118 22.405980 0.098977 1.375851 0.10015633E+02 0.10341599E+03 2.006554 1.826203 -0.938712 2.417093 0.998188 3.628402 10.225179 0.475057 1.248680 -0.717374 -0.031375 -0.006799 -0.031118 0.044709 -0.008879 0.015589 0.024733 0.009693 0.006432 -0.034503 0.009026 0.025477 2.088248 2.621835 -0.078905 0.598587 1.673649 0.010946 1.969261 0.000000 44 H 9.619958 13.303694 17.222580 0.102485 1.345214 0.96823202E+01 0.99124171E+02 1.970949 1.789548 -1.065021 2.361754 0.997223 3.626125 10.172582 0.482356 1.240334 -0.718635 0.036218 0.022967 -0.012821 0.044762 0.017703 0.001850 -0.016959 0.015846 0.024406 -0.029802 0.007777 0.022025 2.065957 2.848620 0.480053 -0.174646 1.712991 -0.140820 1.636259 0.000000 45 H 2.724639 6.602413 0.804405 0.073933 1.402683 0.10330968E+02 0.10827650E+03 2.068464 1.876165 -1.271942 2.258468 0.994280 3.980610 11.569981 0.457384 1.277710 -0.708161 0.021266 0.026581 0.036707 0.050062 -0.010724 0.012106 0.014737 0.006873 0.001025 -0.025487 0.010881 0.014606 2.140952 2.017279 0.140152 0.425713 2.043678 0.583329 2.361898 0.000001 46 H 7.690933 13.296460 15.721350 0.103312 1.444465 0.10407315E+02 0.10820673E+03 2.056200 1.849051 -1.024639 2.381274 0.997471 3.603283 10.101172 0.478190 1.231942 -0.721722 0.005205 0.020007 -0.038790 0.043955 0.017337 -0.000134 -0.016472 0.022358 0.021028 -0.029956 0.007187 0.022769 2.163178 1.736177 -0.078739 0.227527 1.890780 -0.670736 2.862578 -0.000001 47 H 8.963722 10.583635 1.506120 0.082756 1.455540 0.10965151E+02 0.11518607E+03 2.050017 1.887030 -0.944193 2.415378 0.998663 3.615970 10.097549 0.478792 1.217795 -0.725810 -0.037555 0.029166 -0.028361 0.055366 -0.018395 0.015624 0.007371 -0.010380 0.007203 -0.029383 0.010155 0.019228 2.108404 2.120202 -0.432827 0.404762 2.118222 -0.296911 2.086788 0.000001 48 H 2.226170 3.973987 22.327740 0.107272 1.335391 0.94895793E+01 0.97079653E+02 1.994799 1.795997 -1.050732 2.370783 0.997116 3.653787 10.391105 0.469710 1.274663 -0.710689 0.002209 -0.029879 -0.032330 0.044078 -0.005787 0.014428 0.019455 0.008520 0.007867 -0.027643 0.005434 0.022209 2.100616 1.711100 -0.316279 -0.172142 2.465023 0.778659 2.125724 0.000000 49 H 8.361688 7.434346 21.623580 0.099490 1.354745 0.97203447E+01 0.99439320E+02 1.969101 1.785222 -0.978152 2.400499 0.997766 3.598656 10.035053 0.486962 1.229516 -0.721454 -0.016445 -0.040955 -0.009972 0.045246 0.014592 0.016030 0.004457 -0.036401 0.038147 -0.033844 0.007801 0.026043 2.068574 1.702728 0.425916 0.005968 2.879834 -0.143226 1.623160 -0.000000 50 H 1.856432 9.503327 4.315425 0.109972 1.399933 0.10161975E+02 0.10504620E+03 2.016535 1.829816 -1.011025 2.393368 0.997627 3.554561 9.941537 0.479552 1.235572 -0.721064 0.030271 -0.005267 0.037686 0.048625 -0.018830 0.021278 0.004401 -0.001960 0.004685 -0.031029 0.005153 0.025876 2.114594 2.040909 0.038696 0.705282 1.641609 0.198844 2.661264 -0.000000 51 H 8.408147 9.088567 19.789830 0.109341 1.433121 0.10478590E+02 0.10839045E+03 1.997004 1.821885 -1.002282 2.396251 0.997728 3.475831 9.504342 0.498480 1.187874 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0.128051 0.009809 0.020817 -0.038751 -0.026256 0.043343 -0.046536 -0.003859 0.050395 11.855218 16.126816 5.392645 2.737780 10.769920 -1.382043 8.668918 -0.000000 243 N 8.503001 23.991019 6.288540 -0.275557 40.078370 0.54061657E+03 0.13211170E+05 9.854501 7.531385 0.049226 2.029897 0.998296 28.762492 80.061784 0.637034 0.393452 -1.096594 -0.050538 -0.044301 -0.099610 0.120162 -0.043841 -0.007599 0.016494 0.035374 0.019068 -0.052040 0.002275 0.049765 11.898912 14.381853 -0.976778 5.040464 6.819777 2.231964 14.495107 -0.000001 244 N 6.718194 23.981373 4.934010 -0.270189 39.717703 0.53170694E+03 0.12931905E+05 9.760663 7.437002 0.000738 2.009094 0.998994 28.734170 79.638913 0.645597 0.390081 -1.099607 0.112039 -0.040716 0.021256 0.121088 -0.004484 -0.014539 0.040365 0.028451 0.058282 -0.048335 -0.000206 0.048541 11.794011 17.351752 -1.691489 4.390326 6.664056 1.673118 11.366224 -0.000001 245 N 9.195050 3.166168 10.601520 -0.262854 39.151813 0.51845904E+03 0.12547783E+05 9.690172 7.364721 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0.043343 -0.046536 -0.003859 0.050395 11.855218 16.126816 5.392645 -2.737779 10.769920 1.382043 8.668919 -0.000000 251 N 6.015499 0.122981 18.513540 -0.275557 40.078370 0.54061657E+03 0.13211170E+05 9.854500 7.531385 0.049226 2.029897 0.998296 28.762492 80.061783 0.637034 0.393452 -1.096594 0.050538 0.044301 -0.099610 0.120162 -0.043841 0.007599 -0.016494 0.035374 0.019068 -0.052040 0.002275 0.049765 11.898912 14.381852 -0.976778 -5.040464 6.819777 -2.231964 14.495107 -0.000001 252 N 7.800306 0.132627 17.159010 -0.270189 39.717704 0.53170697E+03 0.12931906E+05 9.760664 7.437003 0.000738 2.009094 0.998994 28.734170 79.638915 0.645596 0.390081 -1.099607 -0.112039 0.040716 0.021256 0.121088 -0.004484 0.014539 -0.040365 0.028451 0.058282 -0.048335 -0.000206 0.048541 11.794011 17.351749 -1.691488 -4.390328 6.664056 -1.673118 11.366228 -0.000001 253 N 5.323450 20.947832 22.826520 -0.262854 39.151815 0.51845907E+03 0.12547784E+05 9.690172 7.364721 -0.015034 2.007665 0.999109 28.577372 79.368110 0.645096 0.392310 -1.096521 0.017524 0.016720 -0.118415 0.120867 -0.018309 -0.020770 0.011499 -0.054328 -0.032935 -0.038665 -0.005282 0.043947 11.719009 5.960848 -1.000908 -1.361322 14.083651 -5.618292 15.112528 0.000000 254 N 5.258601 22.421197 21.159030 -0.279849 40.489715 0.53239429E+03 0.12956925E+05 9.881193 7.432214 -0.007195 2.004289 0.999112 28.864280 80.108355 0.646849 0.389076 -1.099967 0.027457 -0.113355 0.029771 0.120373 -0.021728 -0.026221 0.008068 -0.021004 0.108433 -0.046520 -0.003042 0.049562 12.059503 6.176277 -2.287304 -0.395704 16.292011 -5.683544 13.710221 -0.000000 255 N 4.402977 20.957477 1.579470 -0.270149 40.494930 0.54360757E+03 0.13306386E+05 9.925604 7.560845 0.056092 2.032355 0.998604 28.787121 80.271654 0.634520 0.394354 -1.095654 -0.032327 0.029508 0.107986 0.116519 0.037106 -0.036727 0.005626 -0.024248 -0.064486 -0.059316 0.004918 0.054398 11.824764 8.350983 0.874331 -3.030994 12.521997 5.462377 14.601311 -0.000000 256 N 4.421367 22.544179 3.195615 -0.272834 40.375771 0.55379840E+03 0.13611944E+05 9.892706 7.624401 -0.012977 2.005593 0.998747 28.945246 80.744067 0.633063 0.393633 -1.096718 -0.040627 -0.106053 -0.035541 0.119000 0.034107 -0.039757 0.002812 0.018524 0.047011 -0.054842 -0.000256 0.055098 11.743493 8.192107 2.772428 -1.016473 14.204750 5.496775 12.833622 -0.000001 257 N 8.533006 17.714144 0.442545 -0.275510 40.350968 0.53956070E+03 0.13183549E+05 9.893828 7.515167 0.020005 2.017632 0.998815 28.842244 80.370285 0.638625 0.392526 -1.096855 -0.057153 0.091568 0.056889 0.122015 -0.003238 0.038276 0.030117 0.029693 0.020619 -0.049888 -0.002838 0.052726 11.972898 15.023489 -6.305076 0.578443 12.596935 2.625410 8.298270 -0.000000 258 N 6.744327 19.035592 0.520785 -0.279712 40.288420 0.54705433E+03 0.13410161E+05 9.882017 7.565633 -0.009903 2.003378 0.998999 29.021041 80.947630 0.636812 0.392366 -1.097184 0.115047 -0.030255 0.047390 0.128051 -0.009809 0.020817 0.038751 -0.026256 0.043343 -0.046536 -0.003859 0.050395 11.855219 16.126818 -5.392646 2.737779 10.769921 1.382043 8.668919 -0.000000 259 N 1.175999 11.934019 5.936460 -0.275557 40.078370 0.54061657E+03 0.13211170E+05 9.854501 7.531385 0.049226 2.029897 0.998296 28.762492 80.061784 0.637034 0.393452 -1.096594 0.050538 -0.044301 0.099610 0.120162 0.043841 -0.007599 -0.016494 0.035374 0.019068 -0.052040 0.002275 0.049765 11.898912 14.381853 0.976778 5.040464 6.819777 -2.231964 14.495107 -0.000001 260 N 2.960806 11.924373 7.290990 -0.270189 39.717705 0.53170697E+03 0.12931905E+05 9.760663 7.437002 0.000738 2.009094 0.998994 28.734171 79.638915 0.645597 0.390081 -1.099607 -0.112039 -0.040716 -0.021256 0.121088 0.004484 -0.014539 -0.040365 0.028451 0.058282 -0.048335 -0.000206 0.048541 11.794011 17.351751 1.691489 4.390326 6.664056 -1.673118 11.366225 -0.000001 261 N 0.483950 15.223168 1.623480 -0.262854 39.151811 0.51845902E+03 0.12547782E+05 9.690172 7.364721 -0.015033 2.007665 0.999109 28.577370 79.368104 0.645096 0.392310 -1.096521 0.017524 -0.016720 0.118415 0.120867 0.018309 0.020770 0.011499 -0.054328 -0.032935 -0.038665 -0.005282 0.043947 11.719008 5.960848 1.000908 1.361322 14.083650 -5.618292 15.112527 0.000000 262 N 0.419101 13.749803 3.290970 -0.279849 40.489712 0.53239425E+03 0.12956924E+05 9.881192 7.432214 -0.007195 2.004289 0.999112 28.864279 80.108348 0.646849 0.389076 -1.099967 0.027457 0.113355 -0.029771 0.120373 0.021728 0.026221 0.008068 -0.021004 0.108433 -0.046520 -0.003042 0.049562 12.059502 6.176277 2.287303 0.395704 16.292009 -5.683543 13.710219 -0.000000 263 N 9.242477 15.213523 22.870530 -0.270149 40.494932 0.54360761E+03 0.13306387E+05 9.925604 7.560845 0.056092 2.032355 0.998604 28.787122 80.271654 0.634520 0.394354 -1.095654 -0.032327 -0.029508 -0.107986 0.116519 -0.037106 0.036727 0.005626 -0.024248 -0.064486 -0.059316 0.004918 0.054398 11.824763 8.350983 -0.874331 3.030995 12.521997 5.462376 14.601310 -0.000000 264 N 9.260867 13.626821 21.254385 -0.272834 40.375772 0.55379844E+03 0.13611945E+05 9.892706 7.624401 -0.012977 2.005593 0.998747 28.945247 80.744069 0.633063 0.393633 -1.096718 -0.040627 0.106053 0.035541 0.119000 -0.034107 0.039757 0.002812 0.018524 0.047011 -0.054842 -0.000256 0.055098 11.743493 8.192107 -2.772428 1.016473 14.204749 5.496774 12.833621 -0.000001 265 N 5.985494 6.399856 12.667545 -0.275510 40.350972 0.53956070E+03 0.13183550E+05 9.893829 7.515168 0.020005 2.017632 0.998815 28.842244 80.370289 0.638625 0.392526 -1.096855 0.057153 -0.091568 0.056889 0.122015 -0.003238 -0.038276 -0.030117 0.029693 0.020619 -0.049888 -0.002838 0.052726 11.972900 15.023492 -6.305077 -0.578443 12.596937 -2.625410 8.298271 -0.000000 266 N 7.774173 5.078408 12.745785 -0.279712 40.288415 0.54705429E+03 0.13410160E+05 9.882017 7.565633 -0.009903 2.003378 0.998999 29.021040 80.947628 0.636812 0.392366 -1.097184 -0.115047 0.030255 0.047390 0.128051 -0.009809 -0.020817 -0.038751 -0.026256 0.043343 -0.046536 -0.003859 0.050395 11.855219 16.126817 -5.392645 -2.737780 10.769920 -1.382043 8.668919 -0.000000 267 N 3.663502 12.179981 18.161460 -0.275557 40.078381 0.54061690E+03 0.13211180E+05 9.854503 7.531388 0.049226 2.029897 0.998296 28.762493 80.061786 0.637034 0.393452 -1.096594 -0.050539 0.044301 0.099610 0.120162 0.043841 0.007599 0.016494 0.035374 0.019068 -0.052040 0.002275 0.049765 11.898915 14.381850 0.976774 -5.040466 6.819778 2.231967 14.495116 -0.000001 268 N 1.878694 12.189627 19.515990 -0.270189 39.717701 0.53170696E+03 0.12931905E+05 9.760663 7.437002 0.000738 2.009094 0.998994 28.734171 79.638917 0.645597 0.390081 -1.099607 0.112039 0.040716 -0.021256 0.121088 0.004484 0.014539 0.040365 0.028451 0.058282 -0.048335 -0.000206 0.048541 11.794009 17.351749 1.691489 -4.390324 6.664056 1.673118 11.366223 -0.000001 269 N 4.355550 8.890832 13.848480 -0.262854 39.151813 0.51845905E+03 0.12547783E+05 9.690172 7.364721 -0.015033 2.007665 0.999109 28.577371 79.368110 0.645096 0.392310 -1.096521 -0.017524 0.016720 0.118415 0.120867 0.018309 -0.020770 -0.011499 -0.054328 -0.032935 -0.038665 -0.005282 0.043947 11.719010 5.960848 1.000908 -1.361321 14.083652 5.618294 15.112529 0.000000 270 N 4.420399 10.364197 15.515970 -0.279849 40.489713 0.53239408E+03 0.12956919E+05 9.881192 7.432213 -0.007195 2.004289 0.999112 28.864280 80.108355 0.646849 0.389076 -1.099967 -0.027457 -0.113355 -0.029771 0.120373 0.021728 -0.026221 -0.008068 -0.021004 0.108433 -0.046520 -0.003042 0.049562 12.059503 6.176276 2.287304 -0.395703 16.292017 5.683544 13.710217 -0.000000 271 N 5.276023 8.900477 10.645530 -0.270149 40.494928 0.54360753E+03 0.13306385E+05 9.925604 7.560845 0.056092 2.032355 0.998604 28.787120 80.271650 0.634520 0.394354 -1.095654 0.032327 0.029508 -0.107986 0.116519 -0.037106 -0.036727 -0.005626 -0.024248 -0.064486 -0.059316 0.004918 0.054398 11.824763 8.350983 -0.874331 -3.030995 12.521996 -5.462376 14.601310 -0.000001 272 N 5.257633 10.487179 9.029385 -0.272834 40.375770 0.55379840E+03 0.13611944E+05 9.892706 7.624401 -0.012977 2.005593 0.998747 28.945246 80.744066 0.633063 0.393633 -1.096718 0.040627 -0.106053 0.035541 0.118999 -0.034107 -0.039757 -0.002812 0.018524 0.047011 -0.054842 -0.000256 0.055098 11.743492 8.192107 -2.772429 -1.016473 14.204749 -5.496774 12.833620 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000052 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= 360916 The rms potential error without charges in kcal/mol is= 3.20167 The rms potential error with partial charges in kcal/mol is= 0.92211 The RRMSE value at monopole order= 0.28801 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.92287 The RRMSE value at monopole order with cloud penetration is= 0.28825 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.53778 The RRMSE value at dipole order= 0.16797 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.54026 The RRMSE value at dipole order with cloud penetration= 0.16874 ****************************************************** 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.