272 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.106900 0.000000 0.000000 }, { 0.000000 15.348600 0.000000 }, { 0.000000 0.000000 18.343000 }] Zn 13.014896 12.192160 10.850985 0.595717 Zn 10.014968 7.479680 12.596138 0.597423 Zn 2.092004 10.830740 1.679485 0.595717 Zn 5.091932 0.194620 3.424638 0.597423 Zn 5.461446 3.156440 16.663515 0.595717 Zn 2.461518 7.868920 14.918362 0.597423 Zn 9.645454 4.517860 7.492015 0.595717 Zn 12.645382 15.153980 5.746862 0.597423 Zn 2.092004 3.156440 7.492015 0.595717 Zn 5.091932 7.868920 5.746862 0.597423 Zn 13.014896 4.517860 16.663515 0.595717 Zn 10.014968 15.153980 14.918362 0.597423 Zn 9.645454 12.192160 1.679485 0.595717 Zn 12.645382 7.479680 3.424638 0.597423 Zn 5.461446 10.830740 10.850985 0.595717 Zn 2.461518 0.194620 12.596138 0.597423 H 10.860350 10.343422 11.979813 0.072974 H 14.227678 9.198416 10.508705 0.102645 H 13.000998 7.227656 11.251596 0.100832 H 12.304570 14.323314 8.723931 0.069671 H 14.316809 11.124665 8.120446 0.096660 H 14.135526 12.320321 6.011001 0.099573 H 0.253796 14.332523 10.923257 0.067752 H 14.538881 11.689494 13.577489 0.100214 H 1.086186 13.213610 14.490970 0.097682 H 12.251696 13.730858 13.372047 0.069132 H 8.680425 14.377034 12.113717 0.094975 H 9.928255 13.264260 10.349121 0.098183 H 4.246550 12.679478 2.808313 0.072974 H 0.879222 13.824484 1.337205 0.102645 H 2.105902 0.446644 2.080096 0.100832 H 2.802330 8.699586 17.895431 0.069671 H 0.790091 11.898235 17.291946 0.096661 H 0.971374 10.702579 15.182501 0.099573 H 14.853104 8.690377 1.751756 0.067752 H 0.568019 11.333406 4.405989 0.100214 H 14.020714 9.809290 5.319470 0.097682 H 2.855204 9.292042 4.200547 0.069132 H 6.426475 8.645866 2.942217 0.094974 H 5.178645 9.758640 1.177621 0.098183 H 3.306900 5.005178 15.534687 0.072974 H 6.674228 6.150184 17.005795 0.102645 H 5.447548 8.120944 16.262904 0.100833 H 4.751120 1.025286 0.447569 0.069671 H 6.763359 4.223935 1.051054 0.096660 H 6.582076 3.028279 3.160499 0.099573 H 7.807246 1.016077 16.591243 0.067753 H 6.985431 3.659106 13.937011 0.100214 H 8.639636 2.134990 13.023530 0.097682 H 4.698246 1.617742 14.142453 0.069132 H 1.126975 0.971566 15.400783 0.094975 H 2.374805 2.084340 17.165379 0.098184 H 11.800000 2.669122 6.363187 0.072974 H 8.432672 1.524116 7.834295 0.102645 H 9.659352 14.901956 7.091404 0.100833 H 10.355780 6.649014 9.619069 0.069671 H 8.343541 3.450365 10.222554 0.096661 H 8.524824 4.646021 12.331999 0.099573 H 7.299654 6.658223 7.419744 0.067752 H 8.121469 4.015194 4.765511 0.100214 H 6.467264 5.539310 3.852030 0.097682 H 10.408654 6.056558 4.970953 0.069132 H 13.979925 6.702734 6.229283 0.094975 H 12.732095 5.589960 7.993879 0.098184 H 4.246550 5.005178 6.363187 0.072974 H 0.879222 6.150184 7.834295 0.102646 H 2.105902 8.120944 7.091404 0.100833 H 2.802330 1.025286 9.619069 0.069671 H 0.790091 4.223935 10.222554 0.096661 H 0.971374 3.028279 12.331999 0.099573 H 14.853104 1.016077 7.419744 0.067752 H 0.568019 3.659106 4.765511 0.100214 H 14.020714 2.134990 3.852030 0.097682 H 2.855204 1.617742 4.970953 0.069132 H 6.426475 0.971566 6.229283 0.094975 H 5.178645 2.084340 7.993879 0.098184 H 10.860350 2.669122 15.534687 0.072974 H 14.227678 1.524116 17.005795 0.102646 H 13.000998 14.901956 16.262904 0.100833 H 12.304570 6.649014 0.447569 0.069671 H 14.316809 3.450365 1.051054 0.096661 H 14.135526 4.646021 3.160499 0.099573 H 0.253796 6.658223 16.591243 0.067752 H 14.538881 4.015194 13.937011 0.100214 H 1.086186 5.539310 13.023530 0.097682 H 12.251696 6.056558 14.142453 0.069132 H 8.680425 6.702734 15.400783 0.094975 H 9.928255 5.589960 17.165379 0.098184 H 11.800000 10.343422 2.808313 0.072974 H 8.432672 9.198416 1.337205 0.102646 H 9.659352 7.227656 2.080096 0.100833 H 10.355780 14.323314 17.895431 0.069671 H 8.343541 11.124665 17.291946 0.096661 H 8.524824 12.320321 15.182501 0.099573 H 7.299654 14.332523 1.751756 0.067752 H 8.121469 11.689494 4.405989 0.100214 H 6.467264 13.213610 5.319470 0.097682 H 10.408654 13.730858 4.200547 0.069132 H 13.979925 14.377034 2.942217 0.094975 H 12.732095 13.264260 1.177621 0.098184 H 3.306900 12.679478 11.979813 0.072974 H 6.674228 13.824484 10.508705 0.102646 H 5.447548 0.446644 11.251596 0.100833 H 4.751120 8.699586 8.723931 0.069671 H 6.763359 11.898235 8.120446 0.096661 H 6.582076 10.702579 6.011001 0.099573 H 7.807246 8.690377 10.923257 0.067752 H 6.985431 11.333406 13.577489 0.100214 H 8.639636 9.809290 14.490970 0.097682 H 4.698246 9.292042 13.372047 0.069132 H 1.126975 8.645866 12.113717 0.094975 H 2.374805 9.758640 10.349121 0.098184 C 11.570375 9.801616 11.719343 0.111110 C 13.392267 9.203021 10.917754 -0.076614 C 12.710946 8.107131 11.324968 -0.083229 C 12.810651 13.666393 8.302042 0.106762 C 13.880220 11.936606 7.999382 -0.073068 C 13.786557 12.601201 6.827265 -0.078711 C 0.237178 13.865925 11.728514 0.110530 C 14.886339 12.435436 13.144594 -0.084178 C 0.714556 13.271934 13.639855 -0.074652 C 11.503904 13.763090 12.819923 0.108929 C 9.576264 14.134526 12.154072 -0.073489 C 10.260606 13.480675 11.191064 -0.082302 C 3.536525 13.221284 2.547843 0.111110 C 1.714633 13.819879 1.746254 -0.076614 C 2.395954 14.915769 2.153468 -0.083229 C 2.296249 9.356507 17.473542 0.106762 C 1.226680 11.086294 17.170882 -0.073068 C 1.320343 10.421699 15.998765 -0.078711 C 14.869722 9.156975 2.557014 0.110530 C 0.220561 10.587464 3.973094 -0.084178 C 14.392344 9.750966 4.468355 -0.074652 C 3.602996 9.259810 3.648423 0.108929 C 5.530636 8.888374 2.982572 -0.073489 C 4.846294 9.542225 2.019564 -0.082302 C 4.016925 5.546984 15.795157 0.111110 C 5.838817 6.145579 16.596746 -0.076614 C 5.157496 7.241469 16.189532 -0.083229 C 5.257201 1.682207 0.869458 0.106762 C 6.326770 3.411994 1.172118 -0.073068 C 6.233107 2.747399 2.344235 -0.078711 C 7.790628 1.482675 15.785986 0.110530 C 7.332889 2.913164 14.369906 -0.084178 C 8.268006 2.076666 13.874645 -0.074652 C 3.950454 1.585510 14.694577 0.108929 C 2.022814 1.214074 15.360428 -0.073488 C 2.707156 1.867925 16.323436 -0.082302 C 11.089975 2.127316 6.623657 0.111110 C 9.268083 1.528721 7.425246 -0.076614 C 9.949404 0.432831 7.018032 -0.083229 C 9.849699 5.992093 10.040958 0.106762 C 8.780130 4.262306 10.343618 -0.073068 C 8.873793 4.926901 11.515735 -0.078711 C 7.316272 6.191625 6.614486 0.110530 C 7.774011 4.761136 5.198406 -0.084178 C 6.838894 5.597634 4.703145 -0.074652 C 11.156446 6.088790 5.523077 0.108929 C 13.084086 6.460226 6.188928 -0.073489 C 12.399744 5.806375 7.151936 -0.082302 C 3.536525 5.546984 6.623657 0.111110 C 1.714633 6.145579 7.425246 -0.076614 C 2.395954 7.241469 7.018032 -0.083229 C 2.296249 1.682207 10.040958 0.106762 C 1.226680 3.411994 10.343618 -0.073068 C 1.320343 2.747399 11.515735 -0.078711 C 14.869722 1.482675 6.614486 0.110530 C 0.220561 2.913164 5.198406 -0.084178 C 14.392344 2.076666 4.703145 -0.074652 C 3.602996 1.585510 5.523077 0.108929 C 5.530636 1.214074 6.188928 -0.073489 C 4.846294 1.867925 7.151936 -0.082302 C 11.570375 2.127316 15.795157 0.111110 C 13.392267 1.528721 16.596746 -0.076614 C 12.710946 0.432831 16.189532 -0.083229 C 12.810651 5.992093 0.869458 0.106762 C 13.880220 4.262306 1.172118 -0.073068 C 13.786557 4.926901 2.344235 -0.078711 C 0.237178 6.191625 15.785986 0.110530 C 14.886339 4.761136 14.369906 -0.084178 C 0.714556 5.597634 13.874645 -0.074652 C 11.503904 6.088790 14.694577 0.108929 C 9.576264 6.460226 15.360428 -0.073489 C 10.260606 5.806375 16.323436 -0.082302 C 11.089975 9.801616 2.547843 0.111110 C 9.268083 9.203021 1.746254 -0.076614 C 9.949404 8.107131 2.153468 -0.083229 C 9.849699 13.666393 17.473542 0.106762 C 8.780130 11.936606 17.170882 -0.073068 C 8.873793 12.601201 15.998765 -0.078711 C 7.316272 13.865925 2.557014 0.110530 C 7.774011 12.435436 3.973094 -0.084178 C 6.838894 13.271934 4.468355 -0.074652 C 11.156446 13.763090 3.648423 0.108929 C 13.084086 14.134526 2.982572 -0.073489 C 12.399744 13.480675 2.019564 -0.082302 C 4.016925 13.221284 11.719343 0.111110 C 5.838817 13.819879 10.917754 -0.076614 C 5.157496 14.915769 11.324968 -0.083229 C 5.257201 9.356507 8.302042 0.106762 C 6.326770 11.086294 7.999382 -0.073068 C 6.233107 10.421699 6.827265 -0.078711 C 7.790628 9.156975 11.728514 0.110530 C 7.332889 10.587464 13.144594 -0.084178 C 8.268006 9.750966 13.639855 -0.074652 C 3.950454 9.259810 12.819923 0.108929 C 2.022814 8.888374 12.154072 -0.073489 C 2.707156 9.542225 11.191064 -0.082302 N 11.565843 8.501590 11.853247 -0.261136 N 12.677710 10.274353 11.187396 -0.258390 N 13.127896 13.724718 7.034541 -0.257730 N 13.256305 12.601201 8.938544 -0.257440 N 1.010652 14.183641 12.742882 -0.259780 N 14.549455 12.846778 11.937624 -0.266090 N 10.382972 14.360150 13.162937 -0.253599 N 11.472180 13.207470 11.629462 -0.260360 N 3.541057 14.521310 2.681747 -0.261136 N 2.429190 12.748547 2.015896 -0.258390 N 1.979004 9.298182 16.206040 -0.257730 N 1.850595 10.421699 18.110044 -0.257440 N 14.096248 8.839259 3.571382 -0.259780 N 0.557445 10.176122 2.766124 -0.266089 N 4.723928 8.662750 3.991437 -0.253599 N 3.634720 9.815430 2.457962 -0.260360 N 4.012393 6.847010 15.661253 -0.261136 N 5.124260 5.074247 16.327104 -0.258390 N 5.574446 1.623882 2.136960 -0.257730 N 5.702855 2.747399 0.232956 -0.257440 N 8.564102 1.164959 14.771618 -0.259779 N 6.996005 2.501822 15.576876 -0.266090 N 2.829522 0.988450 14.351563 -0.253599 N 3.918730 2.141130 15.885038 -0.260360 N 11.094507 0.827290 6.489753 -0.261136 N 9.982640 2.600053 7.155604 -0.258390 N 9.532454 6.050418 11.308459 -0.257730 N 9.404045 4.926901 9.404456 -0.257440 N 6.542798 6.509341 5.600118 -0.259779 N 8.110895 5.172478 6.405376 -0.266090 N 12.277378 6.685850 5.180063 -0.253598 N 11.188170 5.533170 6.713538 -0.260360 N 3.541057 6.847010 6.489753 -0.261136 N 2.429190 5.074247 7.155604 -0.258390 N 1.979004 1.623882 11.308459 -0.257730 N 1.850595 2.747399 9.404456 -0.257440 N 14.096248 1.164959 5.600118 -0.259780 N 0.557445 2.501822 6.405376 -0.266089 N 4.723928 0.988450 5.180063 -0.253599 N 3.634720 2.141130 6.713538 -0.260360 N 11.565843 0.827290 15.661253 -0.261136 N 12.677710 2.600053 16.327104 -0.258390 N 13.127896 6.050418 2.136960 -0.257730 N 13.256305 4.926901 0.232956 -0.257440 N 1.010652 6.509341 14.771618 -0.259780 N 14.549455 5.172478 15.576876 -0.266090 N 10.382972 6.685850 14.351563 -0.253599 N 11.472180 5.533170 15.885038 -0.260360 N 11.094507 8.501590 2.681747 -0.261136 N 9.982640 10.274353 2.015896 -0.258390 N 9.532454 13.724718 16.206040 -0.257730 N 9.404045 12.601201 18.110044 -0.257440 N 6.542798 14.183641 3.571382 -0.259780 N 8.110895 12.846778 2.766124 -0.266090 N 12.277378 14.360150 3.991437 -0.253598 N 11.188170 13.207470 2.457962 -0.260360 N 4.012393 14.521310 11.853247 -0.261136 N 5.124260 12.748547 11.187396 -0.258390 N 5.574446 9.298182 7.034541 -0.257730 N 5.702855 10.421699 8.938544 -0.257440 N 8.564102 8.839259 12.742882 -0.259780 N 6.996005 10.176122 11.937624 -0.266090 N 2.829522 8.662750 13.162937 -0.253598 N 3.918730 9.815430 11.629462 -0.260360 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 13.014896 12.192160 10.850985 0.595717 109.134617 0.21400069E+04 0.70117337E+05 18.022048 14.725469 0.776294 2.067795 0.994999 50.546849 138.049225 0.491973 0.379974 -1.163733 0.002174 -0.007437 -0.001446 0.007882 -0.029988 -0.005385 -0.001115 0.017029 0.007584 -0.032922 0.002537 0.030385 20.864945 19.010250 2.135512 -0.226843 20.760580 -0.271072 22.824005 -0.000000 2 Zn 10.014968 7.479680 12.596138 0.597423 107.804388 0.21413309E+04 0.70139636E+05 17.849827 14.715720 0.781959 2.070573 0.994975 50.416837 137.468923 0.493078 0.379237 -1.164828 -0.004412 -0.003524 0.002955 0.006373 -0.005354 -0.010326 -0.001912 0.030531 -0.036172 -0.016593 -0.008272 0.024865 20.474922 18.007024 -0.115882 1.332055 23.302743 -1.910963 20.114998 0.000000 3 Zn 2.092004 10.830740 1.679485 0.595717 109.134619 0.21400070E+04 0.70117338E+05 18.022048 14.725470 0.776294 2.067795 0.994999 50.546849 138.049227 0.491973 0.379974 -1.163733 -0.002174 0.007437 -0.001446 0.007882 -0.029988 0.005385 0.001115 0.017029 0.007584 -0.032922 0.002537 0.030385 20.864946 19.010251 2.135512 0.226843 20.760582 0.271072 22.824006 -0.000000 4 Zn 5.091932 0.194620 3.424638 0.597423 107.804392 0.21413307E+04 0.70139626E+05 17.849827 14.715719 0.781959 2.070573 0.994975 50.416837 137.468923 0.493078 0.379237 -1.164828 0.004412 0.003524 0.002955 0.006373 -0.005354 0.010326 0.001912 0.030531 -0.036172 -0.016593 -0.008272 0.024865 20.474923 18.007024 -0.115880 -1.332056 23.302749 1.910960 20.114997 0.000000 5 Zn 5.461446 3.156440 16.663515 0.595717 109.134626 0.21400071E+04 0.70117345E+05 18.022049 14.725470 0.776294 2.067795 0.994999 50.546851 138.049235 0.491973 0.379974 -1.163733 0.002174 0.007437 0.001446 0.007882 0.029988 0.005385 -0.001115 0.017029 0.007584 -0.032922 0.002537 0.030385 20.864947 19.010251 -2.135512 0.226843 20.760583 -0.271072 22.824008 -0.000000 6 Zn 2.461518 7.868920 14.918362 0.597423 107.804398 0.21413308E+04 0.70139632E+05 17.849828 14.715719 0.781959 2.070573 0.994975 50.416839 137.468929 0.493078 0.379237 -1.164828 -0.004412 0.003524 -0.002955 0.006373 0.005354 0.010326 -0.001912 0.030531 -0.036172 -0.016593 -0.008272 0.024865 20.474923 18.007024 0.115879 -1.332056 23.302750 -1.910959 20.114997 0.000000 7 Zn 9.645454 4.517860 7.492015 0.595717 109.134616 0.21400069E+04 0.70117334E+05 18.022048 14.725469 0.776294 2.067796 0.994999 50.546848 138.049223 0.491973 0.379974 -1.163733 -0.002174 -0.007437 0.001446 0.007882 0.029988 -0.005385 0.001115 0.017029 0.007584 -0.032923 0.002537 0.030385 20.864946 19.010250 -2.135512 -0.226843 20.760581 0.271072 22.824007 -0.000000 8 Zn 12.645382 15.153980 5.746862 0.597423 107.804391 0.21413310E+04 0.70139640E+05 17.849827 14.715720 0.781959 2.070573 0.994975 50.416838 137.468926 0.493078 0.379237 -1.164828 0.004412 -0.003524 -0.002955 0.006373 0.005354 -0.010326 0.001912 0.030531 -0.036172 -0.016593 -0.008272 0.024865 20.474922 18.007025 0.115883 1.332055 23.302743 1.910963 20.114998 0.000000 9 Zn 2.092004 3.156440 7.492015 0.595717 109.134617 0.21400069E+04 0.70117336E+05 18.022048 14.725469 0.776294 2.067796 0.994999 50.546849 138.049224 0.491973 0.379974 -1.163733 -0.002174 0.007437 0.001446 0.007882 -0.029988 -0.005385 -0.001115 0.017029 0.007584 -0.032922 0.002537 0.030385 20.864945 19.010250 2.135511 -0.226843 20.760580 -0.271072 22.824006 -0.000000 10 Zn 5.091932 7.868920 5.746862 0.597423 107.804391 0.21413310E+04 0.70139640E+05 17.849827 14.715720 0.781959 2.070573 0.994975 50.416838 137.468925 0.493078 0.379237 -1.164828 0.004412 0.003524 -0.002955 0.006373 -0.005354 -0.010326 -0.001912 0.030531 -0.036172 -0.016593 -0.008272 0.024865 20.474922 18.007024 -0.115883 1.332055 23.302743 -1.910963 20.114998 0.000000 11 Zn 13.014896 4.517860 16.663515 0.595717 109.134618 0.21400069E+04 0.70117337E+05 18.022048 14.725469 0.776294 2.067796 0.994999 50.546849 138.049225 0.491973 0.379974 -1.163733 0.002174 -0.007437 0.001446 0.007882 -0.029988 0.005385 0.001115 0.017029 0.007584 -0.032922 0.002537 0.030385 20.864946 19.010250 2.135512 0.226843 20.760581 0.271072 22.824006 -0.000000 12 Zn 10.014968 15.153980 14.918362 0.597423 107.804396 0.21413308E+04 0.70139631E+05 17.849828 14.715719 0.781959 2.070573 0.994975 50.416839 137.468928 0.493078 0.379237 -1.164828 -0.004412 -0.003524 -0.002955 0.006373 -0.005354 0.010326 0.001912 0.030531 -0.036172 -0.016593 -0.008272 0.024865 20.474923 18.007024 -0.115879 -1.332055 23.302749 1.910959 20.114996 -0.000000 13 Zn 9.645454 12.192160 1.679485 0.595717 109.134626 0.21400071E+04 0.70117344E+05 18.022049 14.725470 0.776294 2.067795 0.994999 50.546851 138.049233 0.491973 0.379974 -1.163733 -0.002174 -0.007437 -0.001446 0.007882 0.029988 0.005385 -0.001115 0.017029 0.007584 -0.032923 0.002537 0.030385 20.864947 19.010251 -2.135512 0.226843 20.760583 -0.271072 22.824007 -0.000000 14 Zn 12.645382 7.479680 3.424638 0.597423 107.804395 0.21413307E+04 0.70139628E+05 17.849827 14.715719 0.781959 2.070573 0.994975 50.416838 137.468925 0.493078 0.379237 -1.164828 0.004412 -0.003524 0.002955 0.006373 0.005354 0.010326 -0.001912 0.030531 -0.036172 -0.016593 -0.008272 0.024865 20.474923 18.007024 0.115879 -1.332056 23.302749 -1.910959 20.114996 0.000000 15 Zn 5.461446 10.830740 10.850985 0.595717 109.134621 0.21400070E+04 0.70117340E+05 18.022048 14.725469 0.776294 2.067795 0.994999 50.546850 138.049228 0.491973 0.379974 -1.163733 0.002174 0.007437 -0.001446 0.007882 0.029988 -0.005385 0.001115 0.017029 0.007584 -0.032922 0.002537 0.030385 20.864946 19.010251 -2.135511 -0.226843 20.760581 0.271072 22.824006 -0.000000 16 Zn 2.461518 0.194620 12.596138 0.597423 107.804394 0.21413311E+04 0.70139642E+05 17.849827 14.715720 0.781959 2.070573 0.994975 50.416839 137.468928 0.493078 0.379237 -1.164828 -0.004412 0.003524 0.002955 0.006373 0.005354 -0.010326 0.001912 0.030531 -0.036172 -0.016593 -0.008272 0.024865 20.474922 18.007024 0.115882 1.332055 23.302743 1.910963 20.114998 0.000000 17 H 10.860350 10.343422 11.979813 0.072974 1.310095 0.96408252E+01 0.99686336E+02 1.997060 1.828130 -1.373708 2.205829 0.993154 4.018965 11.746321 0.455673 1.299964 -0.702462 -0.040011 0.029925 0.013366 0.051721 -0.009995 -0.012624 -0.000358 0.001452 -0.050998 -0.022676 0.001798 0.020878 2.056583 2.474086 -0.561466 -0.365271 2.142994 0.213881 1.552668 -0.000000 18 H 14.227678 9.198416 10.508705 0.102645 1.107008 0.75847855E+01 0.73103631E+02 1.736636 1.588799 -0.738170 2.521135 0.999762 3.373413 9.203447 0.509195 1.248033 -0.717021 0.039391 -0.002704 -0.017304 0.043109 -0.005448 -0.017811 -0.000979 -0.002021 -0.065965 -0.030167 0.009704 0.020464 1.801812 2.403581 0.003936 -0.376270 1.424521 -0.014409 1.577333 0.000001 19 H 13.000998 7.227656 11.251596 0.100832 1.254879 0.89741395E+01 0.90020655E+02 1.873931 1.719694 -0.922443 2.431154 0.998758 3.494007 9.658584 0.494101 1.235780 -0.720297 0.015629 -0.038956 -0.004623 0.042228 -0.004909 -0.020775 0.000428 -0.006500 -0.063342 -0.032154 0.011038 0.021116 1.932351 1.663741 -0.320775 -0.017717 2.616633 0.084148 1.516679 0.000001 20 H 12.304570 14.323314 8.723931 0.069671 1.497726 0.11333359E+02 0.12048324E+03 2.098419 1.922339 -1.196365 2.284722 0.995297 3.853881 10.957115 0.471200 1.222736 -0.722415 -0.027801 0.036298 0.023233 0.051285 -0.016174 -0.009276 0.002189 -0.025881 0.025412 -0.026556 0.006585 0.019971 2.150443 2.053932 -0.614623 -0.378772 2.334321 0.344056 2.063077 0.000000 21 H 14.316809 11.124665 8.120446 0.096660 1.235566 0.87766229E+01 0.87677982E+02 1.863883 1.707123 -0.883225 2.447919 0.998879 3.508611 9.725009 0.492391 1.245183 -0.717891 0.020068 -0.036539 0.003082 0.041801 -0.022309 -0.008252 -0.000219 -0.018685 0.035545 -0.031255 0.010552 0.020703 1.923178 1.686774 -0.525290 0.067269 2.446568 -0.163306 1.636191 0.000002 22 H 14.135526 12.320321 6.011001 0.099573 1.191817 0.81109275E+01 0.80456194E+02 1.898932 1.694418 -1.133777 2.334387 0.995388 3.735402 10.751975 0.465174 1.327400 -0.697632 0.016006 -0.014998 -0.036444 0.042536 -0.019426 -0.010561 -0.003125 -0.022983 0.019379 -0.029050 0.009130 0.019920 2.013253 1.600413 -0.246434 -0.462340 1.738305 0.504286 2.701041 0.000001 23 H 0.253796 14.332523 10.923257 0.067752 1.393922 0.10415755E+02 0.10880863E+03 2.024841 1.860932 -1.151908 2.305775 0.996156 3.841315 10.955027 0.470253 1.246814 -0.716305 0.000840 0.024200 -0.046021 0.052003 0.012434 0.007662 -0.012771 -0.004695 0.043167 -0.024968 0.004138 0.020831 2.076383 1.629046 0.109763 0.044412 1.980095 -0.638292 2.620007 0.000001 24 H 14.538881 11.689494 13.577489 0.100214 1.322197 0.96199471E+01 0.98509915E+02 1.967688 1.801504 -0.961294 2.412150 0.998112 3.594406 10.146380 0.472792 1.265112 -0.713760 -0.013483 -0.036365 0.020054 0.043662 0.016168 0.009565 -0.013092 -0.013879 0.020115 -0.027788 0.008696 0.019092 2.035900 1.799173 0.352146 -0.101894 2.448834 -0.523468 1.859693 0.000001 25 H 1.086186 13.213610 14.490970 0.097682 1.260528 0.90741589E+01 0.92012183E+02 1.933428 1.768082 -0.991440 2.397854 0.997622 3.669578 10.469796 0.467560 1.291903 -0.706649 0.015446 -0.003245 0.038438 0.041553 0.018107 0.006826 -0.010893 -0.009714 0.032990 -0.028012 0.009661 0.018351 1.999665 1.718489 -0.024355 0.491597 1.648555 -0.166214 2.631951 0.000002 26 H 12.251696 13.730858 13.372047 0.069132 1.350832 0.10028049E+02 0.10436302E+03 2.016771 1.849277 -1.218488 2.274043 0.995067 3.969720 11.512263 0.460211 1.278847 -0.707730 0.039730 0.000737 0.029470 0.049472 -0.005418 0.007451 0.012637 0.020260 0.021650 -0.022006 0.006204 0.015803 2.073210 2.662208 -0.065258 0.588451 1.542443 0.097076 2.014979 0.000001 27 H 8.680425 14.377034 12.113717 0.094975 1.210118 0.84779356E+01 0.84680776E+02 1.882595 1.707120 -1.156832 2.315384 0.996138 3.746595 10.676126 0.475710 1.289049 -0.705681 -0.038749 0.007564 -0.001149 0.039497 -0.008639 0.007121 0.012180 0.024802 0.030281 -0.025514 0.008802 0.016712 1.965452 2.811331 -0.330373 0.082483 1.580628 0.037352 1.504396 0.000001 28 H 9.928255 13.264260 10.349121 0.098183 1.282002 0.92633112E+01 0.93682155E+02 1.902978 1.749001 -0.921509 2.428810 0.998734 3.531923 9.810505 0.489069 1.238354 -0.719760 -0.017131 -0.008301 -0.037424 0.041987 -0.011208 0.009713 0.012498 0.034970 0.025511 -0.030660 0.009753 0.020906 1.960293 1.739323 0.087879 0.365671 1.552621 0.235660 2.588935 -0.000000 29 H 4.246550 12.679478 2.808313 0.072974 1.310095 0.96408238E+01 0.99686319E+02 1.997060 1.828130 -1.373708 2.205829 0.993154 4.018965 11.746321 0.455673 1.299964 -0.702462 0.040010 -0.029925 0.013366 0.051721 -0.009995 0.012624 0.000358 0.001452 -0.050998 -0.022676 0.001798 0.020878 2.056583 2.474086 -0.561466 0.365271 2.142994 -0.213881 1.552668 -0.000000 30 H 0.879222 13.824484 1.337205 0.102645 1.107007 0.75847821E+01 0.73103595E+02 1.736636 1.588799 -0.738170 2.521135 0.999762 3.373412 9.203446 0.509195 1.248033 -0.717021 -0.039391 0.002704 -0.017304 0.043109 -0.005448 0.017811 0.000979 -0.002021 -0.065965 -0.030167 0.009704 0.020464 1.801812 2.403581 0.003936 0.376270 1.424521 0.014409 1.577333 0.000001 31 H 2.105902 0.446644 2.080096 0.100832 1.254879 0.89741396E+01 0.90020658E+02 1.873931 1.719695 -0.922443 2.431154 0.998758 3.494007 9.658585 0.494101 1.235780 -0.720297 -0.015629 0.038956 -0.004623 0.042228 -0.004909 0.020775 -0.000428 -0.006500 -0.063342 -0.032154 0.011038 0.021116 1.932351 1.663741 -0.320775 0.017717 2.616633 -0.084148 1.516679 0.000001 32 H 2.802330 8.699586 17.895431 0.069671 1.497726 0.11333361E+02 0.12048327E+03 2.098419 1.922339 -1.196365 2.284722 0.995297 3.853882 10.957117 0.471200 1.222736 -0.722415 0.027801 -0.036298 0.023233 0.051285 -0.016174 0.009276 -0.002189 -0.025880 0.025412 -0.026556 0.006585 0.019971 2.150443 2.053932 -0.614622 0.378772 2.334321 -0.344056 2.063077 0.000000 33 H 0.790091 11.898235 17.291946 0.096661 1.235566 0.87766217E+01 0.87677970E+02 1.863883 1.707123 -0.883225 2.447919 0.998879 3.508611 9.725010 0.492391 1.245183 -0.717891 -0.020068 0.036539 0.003082 0.041801 -0.022309 0.008252 0.000219 -0.018685 0.035545 -0.031255 0.010552 0.020703 1.923177 1.686774 -0.525290 -0.067269 2.446568 0.163306 1.636191 0.000002 34 H 0.971374 10.702579 15.182501 0.099573 1.191817 0.81109270E+01 0.80456189E+02 1.898932 1.694418 -1.133777 2.334387 0.995388 3.735402 10.751976 0.465174 1.327400 -0.697632 -0.016006 0.014998 -0.036444 0.042536 -0.019426 0.010561 0.003125 -0.022983 0.019379 -0.029050 0.009130 0.019920 2.013253 1.600413 -0.246434 0.462340 1.738305 -0.504286 2.701041 0.000001 35 H 14.853104 8.690377 1.751756 0.067752 1.393923 0.10415763E+02 0.10880872E+03 2.024842 1.860933 -1.151908 2.305775 0.996156 3.841315 10.955026 0.470253 1.246813 -0.716305 -0.000840 -0.024200 -0.046021 0.052003 0.012434 -0.007662 0.012771 -0.004695 0.043167 -0.024968 0.004138 0.020831 2.076383 1.629047 0.109763 -0.044412 1.980095 0.638292 2.620008 0.000000 36 H 0.568019 11.333406 4.405989 0.100214 1.322197 0.96199514E+01 0.98509964E+02 1.967688 1.801504 -0.961295 2.412149 0.998112 3.594407 10.146381 0.472792 1.265111 -0.713760 0.013483 0.036365 0.020054 0.043662 0.016168 -0.009565 0.013092 -0.013879 0.020115 -0.027788 0.008696 0.019092 2.035900 1.799173 0.352146 0.101894 2.448834 0.523468 1.859693 0.000001 37 H 14.020714 9.809290 5.319470 0.097682 1.260528 0.90741636E+01 0.92012239E+02 1.933428 1.768082 -0.991441 2.397854 0.997622 3.669579 10.469798 0.467560 1.291902 -0.706649 -0.015446 0.003245 0.038438 0.041553 0.018107 -0.006826 0.010893 -0.009714 0.032990 -0.028012 0.009661 0.018351 1.999665 1.718489 -0.024355 -0.491597 1.648555 0.166214 2.631951 0.000002 38 H 2.855204 9.292042 4.200547 0.069132 1.350833 0.10028054E+02 0.10436308E+03 2.016771 1.849277 -1.218488 2.274043 0.995067 3.969721 11.512266 0.460211 1.278847 -0.707730 -0.039730 -0.000737 0.029470 0.049472 -0.005418 -0.007451 -0.012637 0.020260 0.021650 -0.022006 0.006204 0.015803 2.073210 2.662209 -0.065258 -0.588451 1.542443 -0.097076 2.014979 0.000001 39 H 6.426475 8.645866 2.942217 0.094974 1.210119 0.84779398E+01 0.84680826E+02 1.882595 1.707121 -1.156832 2.315384 0.996138 3.746596 10.676128 0.475710 1.289049 -0.705682 0.038749 -0.007564 -0.001149 0.039497 -0.008639 -0.007121 -0.012180 0.024802 0.030281 -0.025514 0.008802 0.016712 1.965452 2.811331 -0.330373 -0.082483 1.580629 -0.037352 1.504396 0.000001 40 H 5.178645 9.758640 1.177621 0.098183 1.282002 0.92633113E+01 0.93682159E+02 1.902978 1.749001 -0.921509 2.428810 0.998734 3.531923 9.810506 0.489069 1.238355 -0.719760 0.017131 0.008301 -0.037424 0.041987 -0.011208 -0.009713 -0.012498 0.034970 0.025511 -0.030660 0.009753 0.020906 1.960293 1.739323 0.087879 -0.365671 1.552621 -0.235660 2.588935 -0.000000 41 H 3.306900 5.005178 15.534687 0.072974 1.310095 0.96408238E+01 0.99686319E+02 1.997060 1.828130 -1.373708 2.205829 0.993154 4.018965 11.746321 0.455673 1.299964 -0.702462 -0.040011 -0.029925 -0.013366 0.051721 0.009995 0.012624 -0.000358 0.001452 -0.050998 -0.022676 0.001798 0.020878 2.056583 2.474086 0.561466 0.365271 2.142994 0.213881 1.552668 -0.000000 42 H 6.674228 6.150184 17.005795 0.102645 1.107007 0.75847811E+01 0.73103582E+02 1.736636 1.588799 -0.738170 2.521135 0.999762 3.373412 9.203445 0.509195 1.248033 -0.717021 0.039391 0.002704 0.017304 0.043109 0.005448 0.017811 -0.000979 -0.002021 -0.065965 -0.030167 0.009704 0.020464 1.801811 2.403581 -0.003936 0.376270 1.424521 -0.014409 1.577333 0.000001 43 H 5.447548 8.120944 16.262904 0.100833 1.254879 0.89741397E+01 0.90020656E+02 1.873931 1.719694 -0.922443 2.431154 0.998758 3.494007 9.658584 0.494101 1.235779 -0.720298 0.015629 0.038956 0.004623 0.042228 0.004909 0.020775 0.000428 -0.006500 -0.063342 -0.032154 0.011038 0.021116 1.932351 1.663741 0.320775 0.017717 2.616632 0.084148 1.516679 0.000001 44 H 4.751120 1.025286 0.447569 0.069671 1.497726 0.11333358E+02 0.12048324E+03 2.098419 1.922339 -1.196365 2.284722 0.995297 3.853881 10.957116 0.471200 1.222736 -0.722415 -0.027801 -0.036298 -0.023233 0.051285 0.016174 0.009276 0.002189 -0.025881 0.025412 -0.026556 0.006585 0.019971 2.150443 2.053932 0.614623 0.378772 2.334321 0.344056 2.063077 0.000000 45 H 6.763359 4.223935 1.051054 0.096660 1.235566 0.87766215E+01 0.87677966E+02 1.863883 1.707123 -0.883225 2.447919 0.998879 3.508611 9.725009 0.492391 1.245183 -0.717891 0.020068 0.036539 -0.003082 0.041801 0.022309 0.008252 -0.000219 -0.018685 0.035545 -0.031255 0.010552 0.020703 1.923177 1.686774 0.525290 -0.067269 2.446568 -0.163306 1.636191 0.000002 46 H 6.582076 3.028279 3.160499 0.099573 1.191817 0.81109276E+01 0.80456195E+02 1.898932 1.694418 -1.133777 2.334387 0.995388 3.735402 10.751975 0.465174 1.327400 -0.697632 0.016006 0.014998 0.036444 0.042536 0.019426 0.010561 -0.003125 -0.022983 0.019379 -0.029050 0.009130 0.019920 2.013253 1.600413 0.246434 0.462340 1.738305 0.504286 2.701041 0.000001 47 H 7.807246 1.016077 16.591243 0.067753 1.393922 0.10415756E+02 0.10880863E+03 2.024841 1.860932 -1.151908 2.305775 0.996156 3.841315 10.955027 0.470254 1.246813 -0.716305 0.000840 -0.024200 0.046021 0.052003 -0.012434 -0.007662 -0.012771 -0.004695 0.043167 -0.024968 0.004137 0.020831 2.076383 1.629046 -0.109763 -0.044412 1.980095 -0.638292 2.620007 0.000000 48 H 6.985431 3.659106 13.937011 0.100214 1.322197 0.96199514E+01 0.98509967E+02 1.967689 1.801504 -0.961294 2.412149 0.998112 3.594407 10.146382 0.472792 1.265111 -0.713760 -0.013483 0.036365 -0.020054 0.043662 -0.016168 -0.009565 -0.013092 -0.013879 0.020115 -0.027788 0.008696 0.019092 2.035900 1.799173 -0.352146 0.101894 2.448834 -0.523468 1.859694 0.000001 49 H 8.639636 2.134990 13.023530 0.097682 1.260528 0.90741589E+01 0.92012183E+02 1.933428 1.768082 -0.991440 2.397854 0.997622 3.669578 10.469796 0.467560 1.291903 -0.706649 0.015446 0.003245 -0.038438 0.041553 -0.018107 -0.006826 -0.010893 -0.009714 0.032990 -0.028012 0.009661 0.018351 1.999665 1.718489 0.024355 -0.491597 1.648555 -0.166214 2.631951 0.000002 50 H 4.698246 1.617742 14.142453 0.069132 1.350833 0.10028054E+02 0.10436309E+03 2.016771 1.849277 -1.218488 2.274043 0.995067 3.969721 11.512265 0.460211 1.278847 -0.707730 0.039730 -0.000737 -0.029470 0.049472 0.005418 -0.007451 0.012637 0.020260 0.021650 -0.022006 0.006204 0.015803 2.073210 2.662208 0.065258 -0.588451 1.542443 0.097076 2.014979 0.000001 51 H 1.126975 0.971566 15.400783 0.094975 1.210118 0.84779361E+01 0.84680781E+02 1.882595 1.707120 -1.156832 2.315384 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7.302191 0.040391 2.032497 0.998555 28.339859 78.837717 0.642780 0.395760 -1.092710 0.102512 -0.047872 -0.033364 0.117956 -0.007714 0.028776 0.013726 0.009740 0.057779 -0.034260 -0.005176 0.039436 10.445583 12.898334 -3.515607 -1.567773 7.917291 3.271034 10.521126 -0.000001 249 N 11.565843 0.827290 15.661253 -0.261136 36.314199 0.49912640E+03 0.11970959E+05 9.184548 7.227011 0.060208 2.035674 0.999036 28.297068 78.347435 0.650803 0.392408 -1.095968 0.102511 0.040780 0.049498 0.120920 -0.021190 0.007728 -0.006344 -0.028010 -0.086790 -0.030864 -0.010227 0.041091 10.471344 12.205997 2.730381 3.187869 12.908162 1.610438 6.299871 -0.000001 250 N 12.677710 2.600053 16.327104 -0.258390 36.664944 0.49171065E+03 0.11736571E+05 9.215364 7.143921 0.141548 2.063647 0.999301 28.056130 77.225385 0.659295 0.389220 -1.099374 0.001699 -0.115496 -0.011143 0.116045 -0.005910 0.024668 -0.001444 0.036775 -0.068075 -0.032502 -0.007781 0.040283 10.647397 9.981791 1.874022 2.190113 16.093437 1.364864 5.866963 -0.000000 251 N 13.127896 6.050418 2.136960 -0.257730 36.930280 0.49597870E+03 0.11871976E+05 9.276259 7.186924 0.080330 2.041944 0.999116 28.199736 77.900239 0.655227 0.390530 -1.097717 0.041114 -0.095686 -0.051392 0.116135 -0.018103 0.025401 -0.013516 -0.016120 0.051595 -0.033698 -0.007456 0.041154 10.712912 6.364375 -2.995527 0.082151 12.434503 3.483938 13.339856 -0.000000 252 N 13.256305 4.926901 0.232956 -0.257440 37.483519 0.48921208E+03 0.11666503E+05 9.381583 7.133422 0.117915 2.056139 0.999246 28.072378 77.331510 0.658465 0.390059 -1.098365 0.027523 0.002652 0.107250 0.110757 -0.035277 0.001890 0.000281 -0.031227 -0.019465 -0.035438 -0.006397 0.041835 11.058016 6.207813 -1.831365 1.376440 9.288606 2.423482 17.677629 0.000001 253 N 1.010652 6.509341 14.771618 -0.259780 36.210576 0.49967106E+03 0.12005412E+05 9.231943 7.268638 0.003962 2.021988 0.998435 28.323609 78.879134 0.642925 0.396509 -1.091473 -0.059161 -0.097555 -0.019615 0.115766 0.007284 -0.015308 0.015434 0.030783 0.107187 -0.039609 -0.003504 0.043112 10.555066 11.421522 5.425280 -1.354510 11.292142 1.017716 8.951532 -0.000000 254 N 14.549455 5.172478 15.576876 -0.266090 37.276784 0.51286507E+03 0.12408068E+05 9.410282 7.359720 -0.086995 1.985913 0.998596 28.692554 80.291538 0.639226 0.396051 -1.091341 0.058130 0.031593 -0.097317 0.117677 0.019486 0.001444 0.040448 0.001437 -0.016121 -0.045480 0.000635 0.044845 10.853820 12.993763 4.262404 -4.023522 9.193371 0.046712 10.374328 -0.000001 255 N 10.382972 6.685850 14.351563 -0.253599 36.030647 0.48086272E+03 0.11423419E+05 9.126029 7.070446 0.134148 2.064058 0.999171 27.940576 76.936644 0.661344 0.389856 -1.098001 -0.008420 -0.049550 0.102184 0.113875 -0.014531 -0.006526 -0.001333 0.071947 -0.017775 -0.036055 -0.006487 0.042542 10.544358 10.174346 -2.217151 1.199181 7.922421 -4.723034 13.536308 0.000000 256 N 11.472180 5.533170 15.885038 -0.260360 36.198129 0.50524888E+03 0.12165132E+05 9.205097 7.302191 0.040391 2.032497 0.998555 28.339860 78.837719 0.642780 0.395760 -1.092710 -0.102512 0.047872 -0.033364 0.117956 -0.007714 -0.028776 -0.013726 0.009740 0.057779 -0.034260 -0.005176 0.039436 10.445583 12.898333 -3.515607 1.567773 7.917291 -3.271034 10.521126 -0.000001 257 N 11.094507 8.501590 2.681747 -0.261136 36.314199 0.49912640E+03 0.11970959E+05 9.184548 7.227011 0.060208 2.035674 0.999036 28.297068 78.347436 0.650803 0.392408 -1.095968 -0.102511 0.040780 -0.049498 0.120920 0.021190 0.007728 0.006344 -0.028010 -0.086790 -0.030864 -0.010227 0.041091 10.471344 12.205998 -2.730381 3.187869 12.908162 -1.610438 6.299871 -0.000000 258 N 9.982640 10.274353 2.015896 -0.258390 36.664947 0.49171070E+03 0.11736573E+05 9.215364 7.143921 0.141548 2.063647 0.999301 28.056132 77.225390 0.659295 0.389220 -1.099374 -0.001699 -0.115496 0.011143 0.116045 0.005910 0.024668 0.001444 0.036775 -0.068075 -0.032502 -0.007781 0.040283 10.647397 9.981791 -1.874022 2.190113 16.093437 -1.364864 5.866963 -0.000000 259 N 9.532454 13.724718 16.206040 -0.257730 36.930281 0.49597871E+03 0.11871976E+05 9.276259 7.186924 0.080330 2.041944 0.999116 28.199736 77.900240 0.655227 0.390530 -1.097717 -0.041115 -0.095686 0.051392 0.116135 0.018103 0.025401 0.013516 -0.016120 0.051595 -0.033698 -0.007456 0.041154 10.712912 6.364375 2.995527 0.082151 12.434504 -3.483938 13.339857 -0.000000 260 N 9.404045 12.601201 18.110044 -0.257440 37.483525 0.48921217E+03 0.11666506E+05 9.381585 7.133423 0.117915 2.056139 0.999246 28.072381 77.331521 0.658465 0.390059 -1.098365 -0.027523 0.002652 -0.107250 0.110757 0.035277 0.001890 -0.000281 -0.031227 -0.019465 -0.035438 -0.006397 0.041835 11.058017 6.207813 1.831365 1.376440 9.288607 -2.423483 17.677631 0.000001 261 N 6.542798 14.183641 3.571382 -0.259780 36.210576 0.49967104E+03 0.12005411E+05 9.231943 7.268638 0.003962 2.021988 0.998435 28.323609 78.879133 0.642925 0.396509 -1.091473 0.059161 -0.097555 0.019615 0.115766 -0.007284 -0.015308 -0.015434 0.030783 0.107187 -0.039609 -0.003504 0.043112 10.555065 11.421522 -5.425280 -1.354510 11.292142 -1.017716 8.951532 -0.000000 262 N 8.110895 12.846778 2.766124 -0.266090 37.276783 0.51286507E+03 0.12408068E+05 9.410281 7.359720 -0.086995 1.985913 0.998596 28.692555 80.291539 0.639226 0.396051 -1.091341 -0.058130 0.031593 0.097317 0.117677 -0.019486 0.001444 -0.040448 0.001437 -0.016121 -0.045480 0.000635 0.044845 10.853820 12.993762 -4.262404 -4.023522 9.193370 -0.046712 10.374327 -0.000001 263 N 12.277378 14.360150 3.991437 -0.253598 36.030647 0.48086272E+03 0.11423419E+05 9.126029 7.070446 0.134148 2.064058 0.999171 27.940576 76.936643 0.661344 0.389856 -1.098001 0.008420 -0.049550 -0.102184 0.113875 0.014531 -0.006526 0.001333 0.071947 -0.017775 -0.036055 -0.006487 0.042542 10.544358 10.174346 2.217151 1.199181 7.922420 4.723034 13.536307 0.000000 264 N 11.188170 13.207470 2.457962 -0.260360 36.198128 0.50524888E+03 0.12165132E+05 9.205097 7.302190 0.040391 2.032497 0.998555 28.339860 78.837718 0.642780 0.395760 -1.092710 0.102512 0.047872 0.033364 0.117956 0.007714 -0.028776 0.013726 0.009740 0.057779 -0.034260 -0.005176 0.039436 10.445583 12.898333 3.515607 1.567773 7.917291 3.271034 10.521126 -0.000001 265 N 4.012393 14.521310 11.853247 -0.261136 36.314202 0.49912646E+03 0.11970961E+05 9.184548 7.227012 0.060207 2.035674 0.999036 28.297070 78.347442 0.650803 0.392408 -1.095968 0.102511 -0.040780 -0.049498 0.120920 0.021190 -0.007728 -0.006344 -0.028010 -0.086790 -0.030864 -0.010227 0.041091 10.471344 12.205997 -2.730380 -3.187869 12.908162 1.610438 6.299872 -0.000000 266 N 5.124260 12.748547 11.187396 -0.258390 36.664945 0.49171068E+03 0.11736572E+05 9.215364 7.143921 0.141548 2.063647 0.999301 28.056131 77.225389 0.659295 0.389220 -1.099374 0.001699 0.115496 0.011143 0.116045 0.005910 -0.024668 -0.001444 0.036775 -0.068075 -0.032502 -0.007781 0.040283 10.647397 9.981791 -1.874022 -2.190113 16.093437 1.364864 5.866963 -0.000000 267 N 5.574446 9.298182 7.034541 -0.257730 36.930264 0.49597841E+03 0.11871967E+05 9.276256 7.186922 0.080330 2.041944 0.999116 28.199735 77.900237 0.655227 0.390530 -1.097717 0.041114 0.095686 0.051392 0.116135 0.018103 -0.025401 -0.013516 -0.016120 0.051595 -0.033698 -0.007456 0.041154 10.712908 6.364373 2.995524 -0.082156 12.434494 3.483932 13.339858 -0.000000 268 N 5.702855 10.421699 8.938544 -0.257440 37.483523 0.48921212E+03 0.11666504E+05 9.381584 7.133422 0.117915 2.056139 0.999246 28.072379 77.331510 0.658465 0.390059 -1.098365 0.027523 -0.002652 -0.107250 0.110757 0.035277 -0.001890 0.000281 -0.031227 -0.019465 -0.035438 -0.006397 0.041835 11.058016 6.207813 1.831365 -1.376439 9.288607 2.423484 17.677630 0.000001 269 N 8.564102 8.839259 12.742882 -0.259780 36.210576 0.49967106E+03 0.12005412E+05 9.231943 7.268638 0.003962 2.021988 0.998435 28.323609 78.879135 0.642925 0.396509 -1.091473 -0.059161 0.097555 0.019615 0.115766 -0.007284 0.015308 0.015434 0.030783 0.107187 -0.039609 -0.003504 0.043112 10.555066 11.421523 -5.425280 1.354510 11.292141 1.017716 8.951532 -0.000000 270 N 6.996005 10.176122 11.937624 -0.266090 37.276785 0.51286510E+03 0.12408069E+05 9.410282 7.359720 -0.086995 1.985913 0.998596 28.692555 80.291540 0.639226 0.396051 -1.091341 0.058130 -0.031593 0.097317 0.117677 -0.019486 -0.001444 0.040448 0.001437 -0.016121 -0.045480 0.000635 0.044845 10.853820 12.993763 -4.262404 4.023522 9.193371 0.046712 10.374328 -0.000001 271 N 2.829522 8.662750 13.162937 -0.253598 36.030647 0.48086272E+03 0.11423419E+05 9.126029 7.070446 0.134148 2.064058 0.999171 27.940576 76.936644 0.661344 0.389856 -1.098001 -0.008420 0.049550 -0.102184 0.113875 0.014531 0.006526 -0.001333 0.071947 -0.017775 -0.036055 -0.006487 0.042542 10.544358 10.174346 2.217151 -1.199181 7.922420 -4.723034 13.536308 0.000000 272 N 3.918730 9.815430 11.629462 -0.260360 36.198129 0.50524888E+03 0.12165132E+05 9.205098 7.302191 0.040391 2.032497 0.998555 28.339860 78.837721 0.642780 0.395760 -1.092710 -0.102512 -0.047872 0.033364 0.117956 0.007714 0.028776 -0.013726 0.009740 0.057779 -0.034260 -0.005176 0.039436 10.445584 12.898334 3.515607 -1.567773 7.917291 -3.271034 10.521126 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000143 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= 75992 The rms potential error without charges in kcal/mol is= 1.78157 The rms potential error with partial charges in kcal/mol is= 0.69258 The RRMSE value at monopole order= 0.38875 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.67457 The RRMSE value at monopole order with cloud penetration is= 0.37864 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.42311 The RRMSE value at dipole order= 0.23750 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.40903 The RRMSE value at dipole order with cloud penetration= 0.22959 ****************************************************** 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.