256 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.216000 0.000000 0.000000 }, { 0.000000 14.447000 0.000000 }, { 0.000000 0.000000 27.865000 }] Zn 2.977826 1.445711 2.746096 0.907292 Zn 3.029145 6.985558 23.546482 0.758656 Zn 4.130174 13.001289 16.678596 0.907292 Zn 4.078855 7.461442 9.613982 0.758656 Zn 11.238174 8.669211 11.186404 0.907292 Zn 11.186855 14.209058 18.251018 0.758656 Zn 10.085826 5.777789 25.118904 0.907292 Zn 10.137145 0.237942 4.318518 0.758656 Zn 11.238174 13.001289 25.118904 0.907292 Zn 11.186855 7.461442 4.318518 0.758656 Zn 10.085826 1.445711 11.186404 0.907292 Zn 10.137145 6.985558 18.251018 0.758656 Zn 2.977826 5.777789 16.678596 0.907292 Zn 3.029145 0.237942 9.613982 0.758656 Zn 4.130174 8.669211 2.746096 0.907292 Zn 4.078855 14.209058 23.546482 0.758656 H 3.026586 4.071165 23.743766 0.111816 H 2.843200 5.131574 0.314875 0.131744 H 2.749374 6.749638 26.560918 0.105648 H 13.036072 0.771470 3.884381 0.110335 H 12.829940 0.790251 8.459814 0.127418 H 10.943477 0.534539 7.183597 0.104137 H 4.081414 10.375835 9.811267 0.111816 H 4.264800 9.315426 14.247374 0.131744 H 4.358626 7.697362 12.628418 0.105648 H 8.287928 13.675530 17.816881 0.110335 H 8.494060 13.656749 22.392314 0.127418 H 10.380523 13.912461 21.116097 0.104138 H 11.189414 11.294665 18.053733 0.111816 H 11.372800 12.355074 13.617625 0.131744 H 11.466626 13.973138 15.236582 0.105648 H 1.179928 7.994970 10.048119 0.110335 H 1.386060 8.013751 5.472686 0.127418 H 3.272523 7.758039 6.748903 0.104138 H 10.134586 3.152335 4.121233 0.111816 H 9.951200 2.091926 27.550125 0.131744 H 9.857374 0.473862 1.304082 0.105648 H 5.928072 6.452030 23.980619 0.110335 H 5.721940 6.433249 19.405186 0.127418 H 3.835477 6.688961 20.681403 0.104137 H 11.189414 10.375835 4.121233 0.111816 H 11.372800 9.315426 27.550125 0.131744 H 11.466626 7.697362 1.304082 0.105648 H 1.179928 13.675530 23.980619 0.110336 H 1.386060 13.656749 19.405186 0.127418 H 3.272523 13.912461 20.681403 0.104138 H 10.134586 4.071165 18.053733 0.111816 H 9.951200 5.131574 13.617625 0.131744 H 9.857374 6.749638 15.236582 0.105648 H 5.928072 0.771470 10.048119 0.110335 H 5.721940 0.790251 5.472686 0.127418 H 3.835477 0.534539 6.748903 0.104138 H 3.026586 3.152335 9.811267 0.111816 H 2.843200 2.091926 14.247374 0.131744 H 2.749374 0.473862 12.628418 0.105648 H 13.036072 6.452030 17.816881 0.110335 H 12.829940 6.433249 22.392314 0.127418 H 10.943477 6.688961 21.116097 0.104137 H 4.081414 11.294665 23.743766 0.111815 H 4.264800 12.355074 0.314875 0.131744 H 4.358626 13.973138 26.560918 0.105648 H 8.287928 7.994970 3.884381 0.110336 H 8.494060 8.013751 8.459814 0.127418 H 10.380523 7.758039 7.183597 0.104138 C 3.002419 4.284980 24.649379 0.052277 C 3.077764 3.246241 25.574497 -0.048694 C 3.064970 3.575632 26.937095 0.018520 C 2.907172 4.890310 27.282621 -0.151304 C 2.838935 5.859703 26.304560 0.097936 C 3.137471 1.826101 25.070141 0.588010 C 3.363506 2.523891 0.130965 0.597935 C 13.001954 0.770025 4.815072 0.070344 C -0.028432 0.939055 5.522843 -0.071042 C 14.139234 0.937610 6.921666 0.043066 C 12.896755 0.785917 7.531909 -0.156513 C 11.765162 0.628444 6.760049 0.108328 C 1.262381 1.008401 4.759342 0.595233 C 1.167134 1.147092 7.754829 0.574143 C 4.105581 10.162020 10.716879 0.052277 C 4.030236 11.200759 11.641997 -0.048694 C 4.043030 10.871367 13.004595 0.018520 C 4.200828 9.556691 13.350121 -0.151304 C 4.269065 8.587297 12.372060 0.097936 C 3.970529 12.620899 11.137640 0.588010 C 3.744494 11.923109 14.063465 0.597934 C 8.322046 13.676975 18.747572 0.070344 C 7.136432 13.507945 19.455343 -0.071042 C 7.184766 13.509390 20.854166 0.043066 C 8.427245 13.661083 21.464409 -0.156513 C 9.558838 13.818556 20.692549 0.108328 C 5.845619 13.438599 18.691842 0.595233 C 5.940866 13.299908 21.687330 0.574143 C 11.213581 11.508480 17.148121 0.052277 C 11.138236 10.469741 16.223003 -0.048694 C 11.151030 10.799133 14.860404 0.018520 C 11.308828 12.113809 14.514878 -0.151304 C 11.377065 13.083203 15.492940 0.097936 C 11.078529 9.049601 16.727359 0.588010 C 10.852494 9.747391 13.801534 0.597935 C 1.214046 7.993525 9.117428 0.070344 C 0.028432 8.162555 8.409657 -0.071042 C 0.076766 8.161110 7.010834 0.043066 C 1.319245 8.009417 6.400590 -0.156513 C 2.450838 7.851944 7.172451 0.108328 C 12.953619 8.231901 9.173158 0.595233 C 13.048866 8.370592 6.177670 0.574143 C 10.110419 2.938520 3.215621 0.052276 C 10.185764 3.977259 2.290503 -0.048694 C 10.172970 3.647867 0.927904 0.018520 C 10.015172 2.333190 0.582378 -0.151304 C 9.946935 1.363797 1.560440 0.097936 C 10.245471 5.397399 2.794859 0.588010 C 10.471506 4.699609 27.734034 0.597935 C 5.893954 6.453475 23.049928 0.070344 C 7.079568 6.284445 22.342157 -0.071042 C 7.031234 6.285890 20.943334 0.043066 C 5.788755 6.437583 20.333090 -0.156513 C 4.657162 6.595055 21.104951 0.108328 C 8.370381 6.215099 23.105658 0.595233 C 8.275134 6.076408 20.110170 0.574143 C 11.213581 10.162020 3.215621 0.052277 C 11.138236 11.200759 2.290503 -0.048694 C 11.151030 10.871367 0.927904 0.018520 C 11.308828 9.556691 0.582378 -0.151304 C 11.377065 8.587297 1.560440 0.097936 C 11.078529 12.620899 2.794859 0.588010 C 10.852494 11.923109 27.734034 0.597935 C 1.214046 13.676975 23.049928 0.070344 C 0.028432 13.507945 22.342157 -0.071042 C 0.076766 13.509390 20.943334 0.043066 C 1.319245 13.661083 20.333090 -0.156513 C 2.450838 13.818556 21.104951 0.108328 C 12.953619 13.438599 23.105658 0.595233 C 13.048866 13.299908 20.110170 0.574143 C 10.110419 4.284980 17.148121 0.052277 C 10.185764 3.246241 16.223003 -0.048694 C 10.172970 3.575632 14.860404 0.018520 C 10.015172 4.890310 14.514878 -0.151304 C 9.946935 5.859703 15.492940 0.097936 C 10.245471 1.826101 16.727359 0.588010 C 10.471506 2.523891 13.801534 0.597935 C 5.893954 0.770025 9.117428 0.070344 C 7.079568 0.939055 8.409657 -0.071042 C 7.031234 0.937610 7.010834 0.043066 C 5.788755 0.785917 6.400590 -0.156513 C 4.657162 0.628444 7.172451 0.108328 C 8.370381 1.008401 9.173158 0.595233 C 8.275134 1.147092 6.177670 0.574143 C 3.002419 2.938520 10.716879 0.052276 C 3.077764 3.977259 11.641997 -0.048694 C 3.064970 3.647867 13.004595 0.018520 C 2.907172 2.333190 13.350121 -0.151304 C 2.838935 1.363797 12.372060 0.097936 C 3.137471 5.397399 11.137640 0.588010 C 3.363506 4.699609 14.063465 0.597935 C 13.001954 6.453475 18.747572 0.070344 C -0.028432 6.284445 19.455343 -0.071042 C 14.139234 6.285890 20.854166 0.043066 C 12.896755 6.437583 21.464409 -0.156513 C 11.765162 6.595055 20.692549 0.108328 C 1.262381 6.215099 18.691842 0.595233 C 1.167134 6.076408 21.687330 0.574143 C 4.105581 11.508480 24.649379 0.052276 C 4.030236 10.469741 25.574497 -0.048694 C 4.043030 10.799133 26.937095 0.018520 C 4.200828 12.113809 27.282621 -0.151304 C 4.269065 13.083203 26.304560 0.097936 C 3.970529 9.049601 25.070141 0.588010 C 3.744494 9.747391 0.130965 0.597935 C 8.322046 7.993525 4.815072 0.070344 C 7.136432 8.162555 5.522843 -0.071042 C 7.184766 8.161110 6.921666 0.043066 C 8.427245 8.009417 7.531909 -0.156513 C 9.558838 7.851944 6.760049 0.108328 C 5.845619 8.231901 4.759342 0.595233 C 5.940866 8.370592 7.754829 0.574143 N 2.898642 5.569318 24.994905 -0.203670 N 11.809231 0.603885 5.411104 -0.210248 N 4.209358 8.877681 11.062405 -0.203671 N 9.514769 13.843115 19.343604 -0.210248 N 11.317358 12.792818 16.802595 -0.203671 N 2.406769 7.827385 8.521396 -0.210248 N 10.006642 1.654182 2.870095 -0.203670 N 4.701231 6.619615 22.453896 -0.210248 N 11.317358 8.877681 2.870095 -0.203671 N 2.406769 13.843115 22.453896 -0.210248 N 10.006642 5.569318 16.802595 -0.203670 N 4.701231 0.603885 8.521396 -0.210248 N 2.898642 1.654182 11.062405 -0.203671 N 11.809231 6.619615 19.343604 -0.210248 N 4.209358 12.792818 24.994905 -0.203671 N 9.514769 7.827385 5.411104 -0.210248 O 4.067198 1.580502 24.236977 -0.538664 O 2.294462 1.021403 25.455235 -0.570859 O 4.209358 1.675852 27.757441 -0.524281 O 2.693932 2.646690 1.191786 -0.517236 O 1.440081 0.144470 8.508020 -0.547848 O 1.772735 2.194499 7.706066 -0.539451 O 2.250393 0.385735 5.173416 -0.522910 O 1.253851 1.720638 3.709110 -0.500116 O 3.040802 12.866498 10.304477 -0.538664 O 4.813538 13.425597 11.522735 -0.570859 O 2.898642 12.771148 13.824941 -0.524281 O 4.414068 11.800310 15.124286 -0.517236 O 5.667919 14.302530 22.440520 -0.547848 O 5.335265 12.252501 21.638566 -0.539451 O 4.857607 14.061265 19.105916 -0.522910 O 5.854149 12.726362 17.641610 -0.500116 O 10.148802 8.804002 17.560523 -0.538664 O 11.921538 8.244903 16.342265 -0.570859 O 10.006642 8.899352 14.040059 -0.524281 O 11.522068 9.870190 12.740714 -0.517236 O 12.775919 7.367970 5.424480 -0.547848 O 12.443265 9.417999 6.226434 -0.539451 O 11.965607 7.609235 8.759084 -0.522911 O 12.962149 8.944138 10.223390 -0.500116 O 11.175198 5.642998 3.628023 -0.538664 O 9.402462 6.202097 2.409765 -0.570859 O 11.317358 5.547648 0.107559 -0.524281 O 9.801932 4.576810 26.673214 -0.517236 O 8.548081 7.079030 19.356980 -0.547848 O 8.880735 5.029001 20.158934 -0.539451 O 9.358393 6.837765 22.691584 -0.522910 O 8.361851 5.502862 24.155890 -0.500116 O 10.148802 12.866498 3.628023 -0.538664 O 11.921538 13.425597 2.409765 -0.570859 O 10.006642 12.771148 0.107559 -0.524281 O 11.522068 11.800310 26.673214 -0.517236 O 12.775919 14.302530 19.356980 -0.547848 O 12.443265 12.252501 20.158934 -0.539451 O 11.965607 14.061265 22.691584 -0.522910 O 12.962149 12.726362 24.155890 -0.500116 O 11.175198 1.580502 17.560523 -0.538664 O 9.402462 1.021403 16.342265 -0.570859 O 11.317358 1.675852 14.040059 -0.524281 O 9.801932 2.646690 12.740714 -0.517236 O 8.548081 0.144470 5.424480 -0.547848 O 8.880735 2.194499 6.226434 -0.539451 O 9.358393 0.385735 8.759084 -0.522910 O 8.361851 1.720638 10.223390 -0.500116 O 4.067198 5.642998 10.304477 -0.538664 O 2.294462 6.202097 11.522735 -0.570859 O 4.209358 5.547648 13.824941 -0.524281 O 2.693932 4.576810 15.124286 -0.517236 O 1.440081 7.079030 22.440520 -0.547848 O 1.772735 5.029001 21.638566 -0.539451 O 2.250393 6.837765 19.105916 -0.522910 O 1.253851 5.502862 17.641610 -0.500116 O 3.040802 8.804002 24.236977 -0.538664 O 4.813538 8.244903 25.455235 -0.570859 O 2.898642 8.899352 27.757441 -0.524281 O 4.414068 9.870190 1.191786 -0.517236 O 5.667919 7.367970 8.508020 -0.547848 O 5.335265 9.417999 7.706066 -0.539451 O 4.857607 7.609235 5.173416 -0.522910 O 5.854149 8.944138 3.709110 -0.500116 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 2.977826 1.445711 2.746096 0.907292 87.363381 0.18020595E+04 0.56960290E+05 16.693015 14.324969 0.061047 1.870113 0.999856 46.449794 127.496121 0.453789 0.427021 -1.122342 0.020227 -0.006747 0.002466 0.021465 0.018209 0.140276 0.131459 -0.081921 -0.482198 -0.264761 0.056416 0.208345 19.334654 15.713884 1.534131 -6.922244 12.651090 -5.697986 29.638987 -0.000001 2 Zn 3.029145 6.985558 23.546482 0.758656 97.692517 0.19970468E+04 0.64503534E+05 17.291025 14.578647 0.296451 1.944530 0.996654 48.149911 131.840067 0.475153 0.399096 -1.146122 -0.068202 0.085917 -0.018344 0.111220 -0.024646 0.033957 0.017866 -0.025261 -0.000244 -0.054588 0.025226 0.029363 20.441040 20.245024 2.985145 1.847307 20.616912 1.479446 20.461184 0.000005 3 Zn 4.130174 13.001289 16.678596 0.907292 87.363420 0.18020606E+04 0.56960333E+05 16.693020 14.324974 0.061047 1.870113 0.999856 46.449801 127.496155 0.453788 0.427021 -1.122342 -0.020227 0.006747 0.002466 0.021464 0.018209 -0.140276 -0.131459 -0.081921 -0.482198 -0.264761 0.056416 0.208345 19.334660 15.713889 1.534132 6.922246 12.651094 5.697988 29.638997 -0.000002 4 Zn 4.078855 7.461442 9.613982 0.758656 97.692517 0.19970466E+04 0.64503527E+05 17.291025 14.578647 0.296450 1.944530 0.996654 48.149910 131.840069 0.475153 0.399096 -1.146122 0.068202 -0.085917 -0.018344 0.111220 -0.024646 -0.033957 -0.017866 -0.025261 -0.000244 -0.054588 0.025226 0.029363 20.441041 20.245024 2.985146 -1.847307 20.616910 -1.479442 20.461189 0.000005 5 Zn 11.238174 8.669211 11.186404 0.907292 87.363405 0.18020602E+04 0.56960316E+05 16.693018 14.324972 0.061047 1.870113 0.999856 46.449798 127.496141 0.453788 0.427021 -1.122342 -0.020227 -0.006747 -0.002466 0.021464 -0.018209 0.140276 -0.131459 -0.081921 -0.482198 -0.264761 0.056416 0.208345 19.334658 15.713887 -1.534132 -6.922246 12.651093 5.697987 29.638993 -0.000003 6 Zn 11.186855 14.209058 18.251018 0.758656 97.692507 0.19970468E+04 0.64503533E+05 17.291024 14.578647 0.296450 1.944530 0.996654 48.149910 131.840066 0.475153 0.399096 -1.146122 0.068202 0.085917 0.018344 0.111220 0.024646 0.033957 -0.017866 -0.025261 -0.000245 -0.054588 0.025226 0.029363 20.441038 20.245023 -2.985145 1.847305 20.616909 -1.479446 20.461182 0.000005 7 Zn 10.085826 5.777789 25.118904 0.907292 87.363406 0.18020602E+04 0.56960316E+05 16.693018 14.324972 0.061047 1.870113 0.999856 46.449797 127.496139 0.453788 0.427021 -1.122342 0.020227 0.006747 -0.002466 0.021465 -0.018209 -0.140276 0.131459 -0.081921 -0.482198 -0.264761 0.056416 0.208345 19.334658 15.713887 -1.534132 6.922246 12.651093 -5.697987 29.638994 -0.000001 8 Zn 10.137145 0.237942 4.318518 0.758656 97.692507 0.19970466E+04 0.64503527E+05 17.291024 14.578647 0.296450 1.944530 0.996654 48.149908 131.840061 0.475153 0.399096 -1.146122 -0.068202 -0.085917 0.018344 0.111220 0.024646 -0.033957 0.017866 -0.025261 -0.000244 -0.054588 0.025226 0.029363 20.441039 20.245024 -2.985145 -1.847305 20.616910 1.479447 20.461183 0.000005 9 Zn 11.238174 13.001289 25.118904 0.907292 87.363412 0.18020603E+04 0.56960322E+05 16.693019 14.324973 0.061047 1.870113 0.999856 46.449800 127.496148 0.453788 0.427021 -1.122342 -0.020227 0.006747 -0.002466 0.021464 0.018209 0.140276 0.131459 -0.081921 -0.482198 -0.264761 0.056416 0.208345 19.334659 15.713888 1.534132 -6.922247 12.651093 -5.697988 29.638995 -0.000001 10 Zn 11.186855 7.461442 4.318518 0.758656 97.692501 0.19970463E+04 0.64503513E+05 17.291023 14.578645 0.296450 1.944530 0.996654 48.149907 131.840054 0.475153 0.399096 -1.146122 0.068202 -0.085917 0.018344 0.111220 -0.024646 0.033957 0.017866 -0.025261 -0.000244 -0.054588 0.025226 0.029363 20.441037 20.245021 2.985144 1.847303 20.616907 1.479443 20.461185 0.000005 11 Zn 10.085826 1.445711 11.186404 0.907292 87.363392 0.18020598E+04 0.56960299E+05 16.693016 14.324970 0.061047 1.870113 0.999856 46.449797 127.496131 0.453789 0.427021 -1.122342 0.020227 -0.006747 -0.002466 0.021464 0.018209 -0.140276 -0.131459 -0.081921 -0.482198 -0.264761 0.056415 0.208345 19.334656 15.713885 1.534131 6.922245 12.651091 5.697987 29.638991 -0.000003 12 Zn 10.137145 6.985558 18.251018 0.758656 97.692516 0.19970468E+04 0.64503534E+05 17.291026 14.578648 0.296450 1.944530 0.996654 48.149909 131.840068 0.475153 0.399096 -1.146122 -0.068202 0.085917 0.018344 0.111220 -0.024646 -0.033957 -0.017866 -0.025261 -0.000244 -0.054588 0.025226 0.029363 20.441041 20.245026 2.985145 -1.847306 20.616912 -1.479448 20.461185 0.000005 13 Zn 2.977826 5.777789 16.678596 0.907292 87.363410 0.18020603E+04 0.56960322E+05 16.693019 14.324973 0.061047 1.870113 0.999856 46.449797 127.496142 0.453788 0.427021 -1.122342 0.020227 0.006747 0.002466 0.021465 -0.018209 0.140276 -0.131459 -0.081920 -0.482198 -0.264761 0.056416 0.208345 19.334659 15.713889 -1.534132 -6.922246 12.651094 5.697987 29.638996 -0.000002 14 Zn 3.029145 0.237942 9.613982 0.758656 97.692510 0.19970467E+04 0.64503529E+05 17.291025 14.578647 0.296450 1.944530 0.996654 48.149908 131.840062 0.475153 0.399096 -1.146122 -0.068202 -0.085917 -0.018344 0.111220 0.024646 0.033957 -0.017866 -0.025261 -0.000245 -0.054588 0.025226 0.029363 20.441040 20.245024 -2.985146 1.847307 20.616911 -1.479446 20.461184 0.000005 15 Zn 4.130174 8.669211 2.746096 0.907292 87.363423 0.18020607E+04 0.56960336E+05 16.693020 14.324974 0.061047 1.870113 0.999856 46.449803 127.496161 0.453788 0.427021 -1.122342 -0.020227 -0.006747 0.002466 0.021464 -0.018209 -0.140276 0.131459 -0.081921 -0.482198 -0.264761 0.056416 0.208345 19.334660 15.713889 -1.534131 6.922246 12.651095 -5.697988 29.638997 -0.000001 16 Zn 4.078855 14.209058 23.546482 0.758656 97.692507 0.19970467E+04 0.64503530E+05 17.291024 14.578647 0.296450 1.944530 0.996654 48.149909 131.840063 0.475153 0.399096 -1.146122 0.068202 0.085917 -0.018344 0.111220 0.024646 -0.033957 0.017866 -0.025261 -0.000244 -0.054588 0.025226 0.029363 20.441038 20.245023 -2.985146 -1.847306 20.616911 1.479446 20.461181 0.000005 17 H 3.026586 4.071165 23.743766 0.111816 1.142970 0.84533281E+01 0.84150537E+02 1.799407 1.693840 -1.281121 2.275197 0.994821 3.605797 10.169255 0.483425 1.272765 -0.709805 0.001076 -0.017763 -0.045377 0.048742 0.003949 -0.003728 0.012154 -0.010914 0.028024 -0.014485 -0.003486 0.017970 1.840718 1.412835 -0.012800 0.031646 1.687509 0.070968 2.421811 0.000000 18 H 2.843200 5.131574 0.314875 0.131744 1.159592 0.84113626E+01 0.82708500E+02 1.761209 1.651346 -0.925838 2.453463 0.998840 3.267524 8.833615 0.512367 1.215741 -0.725974 -0.007319 0.007666 0.034286 0.035887 -0.005429 -0.002878 0.002871 -0.013542 0.028255 -0.013528 0.002168 0.011360 1.805398 1.368722 -0.021147 -0.083515 1.657893 0.212062 2.389579 0.000002 19 H 2.749374 6.749638 26.560918 0.105648 1.197066 0.81970622E+01 0.81187267E+02 1.877750 1.679941 -1.188762 2.316595 0.995206 3.643698 10.338648 0.478978 1.291103 -0.705412 -0.005085 0.046902 0.016180 0.049874 -0.006719 -0.001789 0.001072 -0.019971 0.009884 -0.013798 0.003083 0.010714 2.014324 1.407097 -0.015210 -0.043598 3.002719 0.315755 1.633155 0.000002 20 H 13.036072 0.771470 3.884381 0.110335 1.166390 0.86403980E+01 0.86466624E+02 1.826314 1.714337 -1.275917 2.279808 0.994961 3.601119 10.175861 0.479845 1.275528 -0.709569 0.004907 0.001467 -0.049664 0.049927 -0.004308 -0.005077 -0.005070 0.007262 0.046143 -0.014850 -0.002335 0.017185 1.871833 1.678869 0.054765 0.103208 1.463372 0.052254 2.473259 0.000002 21 H 12.829940 0.790251 8.459814 0.127418 1.166646 0.86305749E+01 0.85755325E+02 1.792096 1.691414 -1.002367 2.415037 0.997946 3.368103 9.274091 0.495899 1.243058 -0.719058 0.002160 -0.002890 0.034604 0.034791 0.006197 0.002901 0.000946 0.013275 0.031335 -0.014305 0.002666 0.011639 1.820667 1.660240 0.010460 -0.050201 1.378072 0.013713 2.423689 -0.000003 22 H 10.943477 0.534539 7.183597 0.104137 1.156499 0.77667746E+01 0.76418848E+02 1.878291 1.664578 -1.301638 2.262819 0.993949 3.772291 10.910391 0.465316 1.337823 -0.694383 -0.040085 -0.006634 0.023974 0.047176 0.004094 -0.002003 -0.001231 0.011045 0.004464 -0.007652 0.000580 0.007071 2.035608 2.920070 0.070792 -0.580317 1.375716 -0.033693 1.811039 -0.000003 23 H 4.081414 10.375835 9.811267 0.111816 1.142969 0.84533214E+01 0.84150458E+02 1.799406 1.693839 -1.281121 2.275197 0.994821 3.605797 10.169256 0.483425 1.272765 -0.709805 -0.001076 0.017763 -0.045377 0.048742 0.003949 0.003728 -0.012154 -0.010914 0.028024 -0.014485 -0.003486 0.017970 1.840718 1.412834 -0.012800 -0.031646 1.687509 -0.070968 2.421810 -0.000000 24 H 4.264800 9.315426 14.247374 0.131744 1.159592 0.84113618E+01 0.82708491E+02 1.761209 1.651346 -0.925839 2.453463 0.998840 3.267525 8.833618 0.512367 1.215741 -0.725974 0.007319 -0.007666 0.034286 0.035887 -0.005429 0.002878 -0.002871 -0.013542 0.028255 -0.013528 0.002168 0.011360 1.805398 1.368722 -0.021147 0.083515 1.657894 -0.212063 2.389579 0.000001 25 H 4.358626 7.697362 12.628418 0.105648 1.197066 0.81970656E+01 0.81187306E+02 1.877750 1.679941 -1.188763 2.316595 0.995206 3.643699 10.338650 0.478978 1.291103 -0.705412 0.005085 -0.046902 0.016180 0.049874 -0.006719 0.001789 -0.001072 -0.019971 0.009884 -0.013798 0.003083 0.010714 2.014324 1.407097 -0.015210 0.043598 3.002718 -0.315755 1.633155 0.000002 26 H 8.287928 13.675530 17.816881 0.110335 1.166390 0.86403983E+01 0.86466626E+02 1.826314 1.714337 -1.275917 2.279808 0.994961 3.601119 10.175860 0.479845 1.275528 -0.709569 -0.004907 -0.001467 -0.049664 0.049927 -0.004308 0.005077 0.005070 0.007262 0.046143 -0.014850 -0.002335 0.017185 1.871833 1.678869 0.054765 -0.103208 1.463372 -0.052254 2.473259 0.000002 27 H 8.494060 13.656749 22.392314 0.127418 1.166646 0.86305750E+01 0.85755329E+02 1.792096 1.691415 -1.002367 2.415037 0.997946 3.368103 9.274092 0.495899 1.243059 -0.719058 -0.002160 0.002890 0.034604 0.034791 0.006197 -0.002901 -0.000946 0.013275 0.031335 -0.014305 0.002666 0.011639 1.820667 1.660240 0.010460 0.050201 1.378072 -0.013713 2.423689 -0.000003 28 H 10.380523 13.912461 21.116097 0.104138 1.156499 0.77667746E+01 0.76418854E+02 1.878291 1.664578 -1.301638 2.262819 0.993949 3.772291 10.910394 0.465315 1.337824 -0.694383 0.040085 0.006634 0.023974 0.047176 0.004094 0.002003 0.001230 0.011045 0.004464 -0.007652 0.000580 0.007071 2.035609 2.920071 0.070792 0.580317 1.375716 0.033693 1.811040 -0.000003 29 H 11.189414 11.294665 18.053733 0.111816 1.142969 0.84533200E+01 0.84150443E+02 1.799406 1.693839 -1.281121 2.275197 0.994821 3.605797 10.169257 0.483425 1.272765 -0.709805 -0.001076 -0.017763 0.045377 0.048742 -0.003949 -0.003728 -0.012154 -0.010914 0.028024 -0.014485 -0.003486 0.017970 1.840718 1.412834 0.012800 0.031646 1.687509 -0.070968 2.421810 0.000000 30 H 11.372800 12.355074 13.617625 0.131744 1.159592 0.84113593E+01 0.82708464E+02 1.761209 1.651346 -0.925838 2.453463 0.998840 3.267524 8.833616 0.512367 1.215741 -0.725974 0.007319 0.007666 -0.034286 0.035887 0.005429 -0.002878 -0.002871 -0.013542 0.028255 -0.013528 0.002168 0.011360 1.805398 1.368722 0.021147 -0.083515 1.657894 -0.212064 2.389579 0.000001 31 H 11.466626 13.973138 15.236582 0.105648 1.197067 0.81970666E+01 0.81187318E+02 1.877750 1.679941 -1.188763 2.316595 0.995206 3.643699 10.338650 0.478978 1.291103 -0.705412 0.005085 0.046902 -0.016180 0.049874 0.006719 -0.001789 -0.001072 -0.019971 0.009884 -0.013798 0.003083 0.010714 2.014324 1.407097 0.015210 -0.043598 3.002718 -0.315755 1.633155 0.000002 32 H 1.179928 7.994970 10.048119 0.110335 1.166390 0.86403979E+01 0.86466624E+02 1.826314 1.714337 -1.275917 2.279808 0.994961 3.601119 10.175861 0.479845 1.275528 -0.709569 -0.004907 0.001467 0.049664 0.049927 0.004308 -0.005077 0.005070 0.007262 0.046143 -0.014850 -0.002335 0.017185 1.871833 1.678869 -0.054765 0.103208 1.463372 -0.052254 2.473259 0.000001 33 H 1.386060 8.013751 5.472686 0.127418 1.166645 0.86305668E+01 0.85755226E+02 1.792095 1.691413 -1.002367 2.415037 0.997946 3.368103 9.274090 0.495899 1.243058 -0.719058 -0.002160 -0.002891 -0.034604 0.034791 -0.006197 0.002901 -0.000946 0.013275 0.031335 -0.014305 0.002666 0.011639 1.820666 1.660239 -0.010460 -0.050201 1.378071 -0.013713 2.423688 -0.000003 34 H 3.272523 7.758039 6.748903 0.104138 1.156499 0.77667747E+01 0.76418851E+02 1.878291 1.664578 -1.301638 2.262819 0.993949 3.772291 10.910392 0.465316 1.337823 -0.694383 0.040085 -0.006634 -0.023974 0.047176 -0.004094 -0.002003 0.001231 0.011045 0.004464 -0.007652 0.000580 0.007071 2.035608 2.920069 -0.070792 -0.580317 1.375716 0.033692 1.811039 -0.000003 35 H 10.134586 3.152335 4.121233 0.111816 1.142969 0.84533204E+01 0.84150445E+02 1.799406 1.693839 -1.281121 2.275197 0.994821 3.605797 10.169256 0.483425 1.272765 -0.709805 0.001076 0.017763 0.045377 0.048742 -0.003949 0.003728 0.012154 -0.010914 0.028024 -0.014485 -0.003486 0.017970 1.840718 1.412834 0.012800 -0.031646 1.687509 0.070968 2.421810 0.000000 36 H 9.951200 2.091926 27.550125 0.131744 1.159592 0.84113596E+01 0.82708465E+02 1.761208 1.651345 -0.925838 2.453463 0.998840 3.267525 8.833618 0.512367 1.215741 -0.725974 -0.007319 -0.007666 -0.034286 0.035887 0.005429 0.002878 0.002871 -0.013542 0.028255 -0.013528 0.002168 0.011360 1.805398 1.368722 0.021147 0.083515 1.657893 0.212063 2.389579 0.000002 37 H 9.857374 0.473862 1.304082 0.105648 1.197066 0.81970660E+01 0.81187309E+02 1.877750 1.679941 -1.188762 2.316595 0.995206 3.643699 10.338649 0.478978 1.291102 -0.705412 -0.005085 -0.046902 -0.016180 0.049874 0.006719 0.001789 0.001072 -0.019971 0.009884 -0.013798 0.003083 0.010714 2.014323 1.407097 0.015210 0.043598 3.002718 0.315755 1.633155 0.000002 38 H 5.928072 6.452030 23.980619 0.110335 1.166390 0.86403983E+01 0.86466625E+02 1.826314 1.714337 -1.275917 2.279808 0.994961 3.601119 10.175860 0.479845 1.275528 -0.709569 0.004907 -0.001467 0.049664 0.049927 0.004308 0.005077 -0.005070 0.007262 0.046143 -0.014850 -0.002335 0.017185 1.871833 1.678869 -0.054765 -0.103208 1.463372 0.052254 2.473259 0.000002 39 H 5.721940 6.433249 19.405186 0.127418 1.166646 0.86305695E+01 0.85755259E+02 1.792095 1.691414 -1.002367 2.415037 0.997946 3.368104 9.274093 0.495899 1.243058 -0.719058 0.002160 0.002890 -0.034604 0.034791 -0.006197 -0.002901 0.000946 0.013275 0.031335 -0.014305 0.002666 0.011639 1.820666 1.660239 -0.010460 0.050201 1.378072 0.013713 2.423688 -0.000003 40 H 3.835477 6.688961 20.681403 0.104137 1.156499 0.77667743E+01 0.76418847E+02 1.878291 1.664578 -1.301638 2.262819 0.993949 3.772291 10.910392 0.465315 1.337824 -0.694383 -0.040085 0.006634 -0.023974 0.047176 -0.004094 0.002003 -0.001230 0.011045 0.004464 -0.007652 0.000580 0.007071 2.035608 2.920069 -0.070793 0.580317 1.375716 -0.033693 1.811039 -0.000003 41 H 11.189414 10.375835 4.121233 0.111816 1.142969 0.84533200E+01 0.84150441E+02 1.799406 1.693839 -1.281121 2.275197 0.994821 3.605797 10.169256 0.483425 1.272765 -0.709805 -0.001076 0.017763 0.045377 0.048742 0.003949 -0.003728 0.012154 -0.010914 0.028024 -0.014485 -0.003486 0.017970 1.840717 1.412834 -0.012800 0.031646 1.687509 0.070968 2.421809 0.000000 42 H 11.372800 9.315426 27.550125 0.131744 1.159592 0.84113616E+01 0.82708489E+02 1.761208 1.651346 -0.925838 2.453463 0.998840 3.267525 8.833618 0.512367 1.215741 -0.725974 0.007319 -0.007666 -0.034286 0.035887 -0.005429 -0.002878 0.002871 -0.013542 0.028255 -0.013528 0.002168 0.011360 1.805398 1.368722 -0.021147 -0.083515 1.657894 0.212064 2.389578 0.000002 43 H 11.466626 7.697362 1.304082 0.105648 1.197066 0.81970617E+01 0.81187262E+02 1.877750 1.679941 -1.188762 2.316595 0.995206 3.643698 10.338648 0.478978 1.291103 -0.705412 0.005085 -0.046902 -0.016180 0.049874 -0.006719 -0.001789 0.001072 -0.019971 0.009884 -0.013798 0.003083 0.010714 2.014323 1.407097 -0.015210 -0.043598 3.002717 0.315755 1.633155 0.000002 44 H 1.179928 13.675530 23.980619 0.110336 1.166390 0.86403938E+01 0.86466575E+02 1.826314 1.714337 -1.275917 2.279808 0.994961 3.601118 10.175859 0.479845 1.275528 -0.709569 -0.004907 -0.001467 0.049664 0.049927 -0.004308 -0.005077 -0.005070 0.007262 0.046143 -0.014850 -0.002335 0.017185 1.871833 1.678869 0.054765 0.103208 1.463372 0.052254 2.473258 0.000002 45 H 1.386060 13.656749 19.405186 0.127418 1.166645 0.86305654E+01 0.85755209E+02 1.792095 1.691413 -1.002367 2.415037 0.997946 3.368103 9.274090 0.495899 1.243058 -0.719058 -0.002160 0.002890 -0.034604 0.034791 0.006197 0.002901 0.000946 0.013275 0.031335 -0.014305 0.002666 0.011639 1.820666 1.660239 0.010460 -0.050201 1.378071 0.013713 2.423687 -0.000003 46 H 3.272523 13.912461 20.681403 0.104138 1.156498 0.77667700E+01 0.76418798E+02 1.878291 1.664578 -1.301638 2.262819 0.993949 3.772290 10.910391 0.465315 1.337824 -0.694383 0.040085 0.006634 -0.023974 0.047176 0.004094 -0.002003 -0.001231 0.011045 0.004464 -0.007652 0.000580 0.007071 2.035608 2.920069 0.070792 -0.580317 1.375716 -0.033692 1.811039 -0.000003 47 H 10.134586 4.071165 18.053733 0.111816 1.142969 0.84533194E+01 0.84150432E+02 1.799406 1.693839 -1.281120 2.275197 0.994821 3.605797 10.169255 0.483425 1.272765 -0.709805 0.001076 -0.017763 0.045377 0.048742 0.003949 0.003728 -0.012154 -0.010914 0.028024 -0.014485 -0.003486 0.017970 1.840717 1.412834 -0.012800 -0.031646 1.687509 -0.070968 2.421810 -0.000000 48 H 9.951200 5.131574 13.617625 0.131744 1.159592 0.84113557E+01 0.82708420E+02 1.761208 1.651345 -0.925838 2.453463 0.998840 3.267524 8.833616 0.512367 1.215741 -0.725974 -0.007319 0.007666 -0.034286 0.035887 -0.005429 0.002878 -0.002871 -0.013542 0.028255 -0.013528 0.002168 0.011360 1.805398 1.368722 -0.021147 0.083515 1.657893 -0.212062 2.389578 0.000001 49 H 9.857374 6.749638 15.236582 0.105648 1.197066 0.81970624E+01 0.81187267E+02 1.877750 1.679941 -1.188762 2.316595 0.995206 3.643698 10.338647 0.478978 1.291103 -0.705412 -0.005085 0.046902 -0.016180 0.049874 -0.006719 0.001789 -0.001072 -0.019971 0.009884 -0.013798 0.003083 0.010714 2.014323 1.407097 -0.015210 0.043598 3.002718 -0.315755 1.633155 0.000002 50 H 5.928072 0.771470 10.048119 0.110335 1.166390 0.86403990E+01 0.86466639E+02 1.826315 1.714338 -1.275918 2.279808 0.994961 3.601119 10.175862 0.479845 1.275528 -0.709569 0.004907 0.001467 0.049664 0.049927 -0.004308 0.005077 0.005070 0.007262 0.046143 -0.014850 -0.002335 0.017185 1.871834 1.678869 0.054765 -0.103208 1.463373 -0.052254 2.473259 0.000001 51 H 5.721940 0.790251 5.472686 0.127418 1.166646 0.86305693E+01 0.85755254E+02 1.792095 1.691413 -1.002367 2.415037 0.997946 3.368104 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0.78553520E+04 8.399253 6.376142 0.051538 2.027830 0.999379 26.795301 76.516945 0.628976 0.434737 -1.047193 -0.004209 0.036490 0.028739 0.046639 0.009407 0.001287 0.034809 0.108471 -0.055420 -0.069358 0.004824 0.064534 9.858137 4.418472 -0.270392 0.066136 15.168180 -1.647817 9.987758 0.000006 66 C 3.077764 3.246241 25.574497 -0.048694 40.712419 0.45817007E+03 0.10827747E+05 10.255645 7.125704 -0.061756 1.985344 0.999020 27.467217 77.149149 0.623641 0.415585 -1.073195 -0.000368 0.019128 0.014795 0.024185 0.005578 -0.008191 -0.004737 0.086706 -0.049243 -0.036424 -0.016533 0.052956 12.980428 5.067667 -0.511852 -0.049164 20.287701 1.098439 13.585916 0.000007 67 C 3.064970 3.575632 26.937095 0.018520 36.591065 0.42689681E+03 0.99201247E+04 9.597900 6.902525 -0.006106 2.012386 0.999101 26.707432 74.586801 0.629778 0.418528 -1.070419 -0.006385 0.018544 -0.013394 0.023750 0.010229 -0.026029 0.001723 0.077574 -0.059120 -0.034118 -0.024266 0.058384 11.704623 4.891515 -1.198903 0.418973 15.662193 -2.171704 14.560160 0.000005 68 C 2.907172 4.890310 27.282621 -0.151304 32.611499 0.40443557E+03 0.93370893E+04 8.847276 6.693444 0.231935 2.054775 0.999770 28.789930 81.992201 0.638650 0.415414 -1.064947 -0.002792 -0.010006 -0.009781 0.014268 -0.002493 -0.012446 0.006418 0.034589 0.009443 -0.020626 -0.003462 0.024088 10.265660 4.603538 -0.637963 -0.286723 14.988198 -1.658155 11.205245 0.000011 69 C 2.838935 5.859703 26.304560 0.097936 27.527565 0.32668747E+03 0.71711222E+04 8.061787 6.105718 0.120073 2.061053 0.999569 25.730036 72.139397 0.652047 0.427930 -1.053983 0.011107 -0.031890 -0.038758 0.051406 -0.004953 -0.001350 0.025336 0.046528 -0.081582 -0.045278 0.007588 0.037690 9.360231 4.206524 -0.153829 -0.319326 13.091990 -0.933609 10.782179 0.000009 70 C 3.137471 1.826101 25.070141 0.588010 23.874447 0.26483695E+03 0.55679440E+04 7.728115 5.817523 -0.235611 1.975344 0.999066 22.799730 64.494434 0.607940 0.479213 -1.015066 0.018218 -0.034470 -0.022859 0.045195 -0.034034 0.076976 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0.108328 27.823650 0.32762724E+03 0.71991217E+04 8.144008 6.120986 0.092180 2.054815 0.999327 25.651846 72.029031 0.649999 0.428839 -1.053102 0.022162 -0.001204 -0.047864 0.052759 -0.002482 -0.025472 -0.009552 -0.084219 -0.074466 -0.053484 -0.002175 0.055658 9.573195 13.993048 0.758535 0.574119 4.272965 0.274829 10.453573 -0.000005 77 C 1.262381 1.008401 4.759342 0.595233 24.575918 0.26630831E+03 0.55949362E+04 7.810205 5.812820 -0.210419 1.979279 0.999376 22.630779 63.558709 0.612739 0.475795 -1.019011 0.016936 0.019276 -0.022051 0.033832 0.043079 0.056882 0.063074 -0.126967 0.013940 -0.097903 -0.028037 0.125940 9.142147 11.891827 -0.568798 -1.975313 5.609806 -2.486775 9.924809 -0.000001 78 C 1.167134 1.147092 7.754829 0.574143 24.226604 0.26422533E+03 0.55486958E+04 7.800762 5.808682 -0.199103 1.990672 0.999031 22.738509 64.164077 0.609085 0.478864 -1.015833 0.036254 -0.015956 0.033011 0.051562 -0.039723 -0.078288 0.044957 0.052020 0.120312 -0.067774 -0.056478 0.124252 9.464219 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-2.211510 3.033048 10.798520 -3.687385 8.667196 0.000004 234 O 9.402462 1.021403 16.342265 -0.570859 29.111347 0.47101932E+03 0.10970752E+05 7.429888 6.681639 0.678437 2.252954 0.998031 27.855347 72.416137 0.739860 0.355434 -1.140173 0.020538 -0.005885 0.002850 0.021553 0.055109 -0.064319 0.063521 0.033080 0.042517 -0.123204 0.045836 0.077368 7.926319 7.346473 2.665817 0.533509 10.286022 -0.169199 6.146463 0.000017 235 O 11.317358 1.675852 14.040059 -0.524281 29.693226 0.45461435E+03 0.10491576E+05 7.537180 6.559244 0.589088 2.224425 0.999155 27.428629 70.898499 0.747847 0.354892 -1.141005 -0.001031 0.004210 0.054371 0.054543 0.009471 -0.002296 -0.095341 0.027868 -0.313045 -0.152126 0.062321 0.089804 8.059070 7.529634 -3.303159 0.673147 9.902532 -1.128750 6.745044 0.000015 236 O 9.801932 2.646690 12.740714 -0.517236 34.051987 0.44443271E+03 0.10172449E+05 8.278552 6.402608 0.592479 2.248578 0.998349 26.614912 67.938262 0.773655 0.345891 -1.151319 -0.019933 0.010675 0.043718 0.049219 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6.202097 11.522735 -0.570859 29.111354 0.47101953E+03 0.10970758E+05 7.429889 6.681641 0.678437 2.252953 0.998031 27.855349 72.416144 0.739860 0.355434 -1.140173 0.020538 0.005885 -0.002850 0.021553 -0.055109 0.064319 0.063521 0.033080 0.042517 -0.123204 0.045836 0.077368 7.926320 7.346474 -2.665816 -0.533511 10.286022 -0.169198 6.146465 0.000017 243 O 4.209358 5.547648 13.824941 -0.524281 29.693224 0.45461436E+03 0.10491576E+05 7.537181 6.559245 0.589088 2.224425 0.999155 27.428629 70.898504 0.747847 0.354892 -1.141005 -0.001031 -0.004210 -0.054371 0.054543 -0.009471 0.002296 -0.095341 0.027868 -0.313045 -0.152126 0.062321 0.089804 8.059070 7.529634 3.303159 -0.673145 9.902533 -1.128747 6.745043 0.000015 244 O 2.693932 4.576810 15.124286 -0.517236 34.051993 0.44443302E+03 0.10172458E+05 8.278553 6.402610 0.592479 2.248578 0.998349 26.614913 67.938265 0.773655 0.345891 -1.151319 -0.019933 -0.010675 -0.043718 0.049219 -0.033189 -0.036326 0.006833 0.029181 0.141360 -0.061952 -0.007330 0.069281 9.914957 6.694259 -0.329750 -4.064915 6.426840 2.526771 16.623771 0.000007 245 O 1.440081 7.079030 22.440520 -0.547848 33.802224 0.48173924E+03 0.11275260E+05 8.281136 6.729161 0.427478 2.191314 0.996930 27.254509 70.852847 0.742421 0.352485 -1.143409 0.026020 -0.021084 -0.004198 0.033752 0.063272 0.020736 0.051373 -0.016291 0.049839 -0.076737 -0.015756 0.092493 9.659297 10.454777 2.233003 4.901598 8.124972 3.355775 10.398143 -0.000002 246 O 1.772735 5.029001 21.638566 -0.539451 27.240783 0.42842065E+03 0.97344318E+04 7.052294 6.332212 0.799822 2.302117 0.998281 27.061431 69.243450 0.768058 0.350971 -1.145006 0.006812 0.014747 0.008146 0.018172 -0.035549 -0.077362 -0.060534 -0.031094 -0.025213 -0.120435 0.042075 0.078360 7.464983 7.700932 -2.484235 1.284983 8.801748 -0.687310 5.892269 -0.000005 247 O 2.250393 6.837765 19.105916 -0.522910 30.861833 0.45758548E+03 0.10569809E+05 7.768236 6.572765 0.672034 2.253271 0.998727 27.382462 70.646659 0.748955 0.354042 -1.142504 -0.026450 0.007159 0.063865 0.069495 0.025948 0.092325 -0.028573 -0.037820 -0.127037 -0.124055 0.048846 0.075209 8.623366 12.065132 2.467943 2.498728 5.977582 1.207729 7.827384 -0.000009 248 O 1.253851 5.502862 17.641610 -0.500116 29.154825 0.40887101E+03 0.91599574E+04 7.394694 6.119162 0.718580 2.299697 0.998722 26.050421 65.660923 0.796104 0.343423 -1.154066 -0.032644 -0.015611 0.019399 0.041057 -0.036032 -0.024499 0.027554 -0.045995 0.144835 -0.067558 -0.005101 0.072659 8.330692 7.077442 -0.678132 -2.613696 6.162692 3.247177 11.751943 0.000000 249 O 3.040802 8.804002 24.236977 -0.538664 31.728394 0.46215857E+03 0.10703531E+05 7.905671 6.580833 0.452107 2.204467 0.997295 26.917757 69.571164 0.752607 0.351400 -1.144483 0.018676 -0.024719 0.006318 0.031619 0.064980 0.029992 0.027377 0.031560 0.080193 -0.080328 -0.002461 0.082789 8.997920 7.528042 2.211510 3.033048 10.798521 3.687385 8.667196 0.000004 250 O 4.813538 8.244903 25.455235 -0.570859 29.111349 0.47101933E+03 0.10970752E+05 7.429888 6.681639 0.678436 2.252953 0.998031 27.855346 72.416135 0.739860 0.355434 -1.140173 -0.020538 -0.005885 -0.002850 0.021553 -0.055109 -0.064319 -0.063521 0.033080 0.042517 -0.123204 0.045837 0.077368 7.926320 7.346473 -2.665817 0.533509 10.286024 0.169199 6.146463 0.000018 251 O 2.898642 8.899352 27.757441 -0.524281 29.693218 0.45461424E+03 0.10491573E+05 7.537179 6.559244 0.589088 2.224425 0.999155 27.428627 70.898495 0.747847 0.354892 -1.141005 0.001031 0.004210 -0.054371 0.054543 -0.009471 -0.002296 0.095341 0.027868 -0.313045 -0.152126 0.062321 0.089804 8.059069 7.529633 3.303158 0.673145 9.902531 1.128747 6.745042 0.000016 252 O 4.414068 9.870190 1.191786 -0.517236 34.051996 0.44443309E+03 0.10172460E+05 8.278554 6.402611 0.592479 2.248578 0.998349 26.614913 67.938269 0.773655 0.345891 -1.151319 0.019933 0.010675 -0.043718 0.049219 -0.033189 0.036326 -0.006833 0.029181 0.141360 -0.061952 -0.007329 0.069281 9.914958 6.694259 -0.329750 4.064915 6.426841 -2.526772 16.623773 0.000008 253 O 5.667919 7.367970 8.508020 -0.547848 33.802231 0.48173943E+03 0.11275265E+05 8.281137 6.729162 0.427478 2.191314 0.996930 27.254510 70.852848 0.742421 0.352485 -1.143409 -0.026020 0.021084 -0.004198 0.033752 0.063272 -0.020736 -0.051373 -0.016291 0.049839 -0.076737 -0.015756 0.092493 9.659299 10.454780 2.233003 -4.901601 8.124970 -3.355775 10.398147 -0.000003 254 O 5.335265 9.417999 7.706066 -0.539451 27.240778 0.42842052E+03 0.97344279E+04 7.052293 6.332211 0.799822 2.302117 0.998281 27.061429 69.243441 0.768058 0.350971 -1.145006 -0.006812 -0.014747 0.008146 0.018172 -0.035549 0.077362 0.060534 -0.031094 -0.025213 -0.120435 0.042075 0.078360 7.464982 7.700932 -2.484236 -1.284985 8.801746 0.687313 5.892268 -0.000005 255 O 4.857607 7.609235 5.173416 -0.522910 30.861826 0.45758535E+03 0.10569805E+05 7.768234 6.572764 0.672034 2.253271 0.998727 27.382463 70.646655 0.748956 0.354042 -1.142504 0.026450 -0.007159 0.063865 0.069495 0.025948 -0.092325 0.028573 -0.037820 -0.127037 -0.124055 0.048846 0.075209 8.623364 12.065128 2.467943 -2.498727 5.977581 -1.207729 7.827382 -0.000009 256 O 5.854149 8.944138 3.709110 -0.500116 29.154826 0.40887102E+03 0.91599576E+04 7.394694 6.119163 0.718580 2.299697 0.998722 26.050421 65.660923 0.796104 0.343423 -1.154066 0.032644 0.015611 0.019399 0.041057 -0.036032 0.024499 -0.027554 -0.045995 0.144836 -0.067558 -0.005101 0.072659 8.330692 7.077442 -0.678132 2.613696 6.162692 -3.247177 11.751943 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000496 The total net atomic charge of the unit cell is 0.000012 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= 351640 The rms potential error without charges in kcal/mol is= 9.76429 The rms potential error with partial charges in kcal/mol is= 0.57927 The RRMSE value at monopole order= 0.05933 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.57036 The RRMSE value at monopole order with cloud penetration is= 0.05841 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.72391 The RRMSE value at dipole order= 0.07414 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.71623 The RRMSE value at dipole order with cloud penetration= 0.07335 ****************************************************** 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.