164 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.320100 0.000000 0.000000 }, { 0.000000 21.101000 0.000000 }, { 0.000000 0.000000 22.207000 }] Cu 5.490075 15.825750 0.068398 0.321978 Cu 1.830025 5.275250 11.035102 0.321849 Cu 1.830025 5.275250 22.138602 0.338659 Cu 5.490075 15.825750 11.171898 0.340088 H 3.670298 15.144188 2.291762 0.082064 H 3.567085 15.188500 4.605732 0.121205 H 4.450621 14.087028 6.628789 0.121502 H 4.554566 14.106018 8.922773 0.083139 H 0.335261 17.456857 20.867918 0.083843 H 1.151452 19.628150 20.836828 0.115984 H 5.907321 20.516502 1.601125 0.111889 H 5.116750 18.347319 1.581138 0.088928 H -0.010248 16.507312 2.291762 0.082062 H 0.092965 16.463000 4.605732 0.121205 H 6.529529 17.564472 6.628789 0.121503 H 6.425584 17.545481 8.922773 0.083139 H 3.324789 14.194643 20.867918 0.083843 H 2.508598 12.023350 20.836828 0.115984 H 5.072829 11.134998 1.601125 0.111890 H 5.863400 13.304180 1.581138 0.088928 H 3.649802 4.593688 8.811738 0.082070 H 3.753015 4.638000 6.497768 0.121213 H 2.869479 3.536528 4.474710 0.121504 H 2.765534 3.555518 2.180727 0.083132 H 6.984839 6.906357 12.442582 0.083822 H 6.168648 9.077650 12.473672 0.115973 H 1.412779 9.966002 9.502375 0.111878 H 2.203350 7.796819 9.522362 0.088914 H 0.010248 5.956812 8.811738 0.082069 H 7.227135 5.912500 6.497768 0.121214 H 0.790571 7.013972 4.474710 0.121506 H 0.894516 6.994981 2.180727 0.083132 H 3.995311 3.644143 12.442582 0.083822 H 4.811502 1.472850 12.473672 0.115974 H 2.247271 0.584498 9.502375 0.111880 H 1.456700 2.753681 9.522362 0.088915 H 3.649802 5.956812 19.915238 0.082187 H 3.753015 5.912500 17.601268 0.121482 H 2.869479 7.013972 15.578210 0.121266 H 2.765534 6.994981 13.284227 0.083040 H 6.984839 3.644143 1.339082 0.083939 H 6.168648 1.472850 1.370172 0.116213 H 1.412779 0.584498 20.605875 0.112191 H 2.203350 2.753681 20.625862 0.089038 H 0.010248 4.593688 19.915238 0.082186 H 7.227135 4.638000 17.601268 0.121483 H 0.790571 3.536528 15.578210 0.121269 H 0.894516 3.555518 13.284227 0.083041 H 3.995311 6.906357 1.339082 0.083939 H 4.811502 9.077650 1.370172 0.116214 H 2.247271 9.966002 20.605875 0.112191 H 1.456700 7.796819 20.625862 0.089038 H 3.670298 16.507312 13.395262 0.082201 H 3.567085 16.463000 15.709232 0.121492 H 4.450621 17.564472 17.732289 0.121249 H 4.554566 17.545481 20.026273 0.083029 H 0.335261 14.194643 9.764418 0.083953 H 1.151452 12.023350 9.733328 0.116223 H 5.907321 11.134998 12.704625 0.112201 H 5.116750 13.304180 12.684638 0.089051 H -0.010248 15.144188 13.395262 0.082200 H 0.092965 15.188500 15.709232 0.121493 H 6.529529 14.087028 17.732289 0.121248 H 6.425584 14.106018 20.026273 0.083029 H 3.324789 17.456857 9.764418 0.083952 H 2.508598 19.628150 9.733328 0.116223 H 5.072829 20.516502 12.704625 0.112203 H 5.863400 18.347319 12.684638 0.089052 C 4.430125 15.440024 2.780538 0.059325 C 4.364976 15.442767 4.158039 -0.212625 C 4.888363 14.800452 7.077815 -0.211275 C 4.937407 14.832948 8.446655 0.053430 C -0.027084 18.091997 21.474169 0.046401 C 0.464826 19.387599 21.447521 -0.208034 C 7.261539 20.330813 0.117697 0.061373 C 6.275522 19.898243 0.981549 -0.201919 C 5.804839 18.600531 0.979329 0.038764 C 6.550025 16.211476 2.780538 0.059325 C 6.615174 16.208733 4.158039 -0.212624 C 6.091787 16.851048 7.077815 -0.211275 C 6.042743 16.818552 8.446655 0.053429 C 3.687134 13.559503 21.474169 0.046401 C 3.195224 12.263901 21.447521 -0.208035 C 3.718611 11.320686 0.117697 0.061371 C 4.704628 11.753257 0.981549 -0.201920 C 5.175311 13.050969 0.979329 0.038762 C 2.889975 4.889524 8.322962 0.059361 C 2.955124 4.892267 6.945461 -0.212593 C 2.431737 4.249952 4.025685 -0.211269 C 2.382693 4.282448 2.656845 0.053512 C 0.027084 7.541497 11.836331 0.046380 C 6.855274 8.837099 11.862979 -0.208072 C 0.058561 9.780313 10.985803 0.061346 C 1.044578 9.347743 10.121951 -0.201947 C 1.515261 8.050031 10.124171 0.038736 C 0.770075 5.660976 8.322962 0.059362 C 0.704926 5.658233 6.945461 -0.212594 C 1.228313 6.300548 4.025685 -0.211269 C 1.277357 6.268052 2.656845 0.053513 C 3.632966 3.009003 11.836331 0.046380 C 4.124876 1.713401 11.862979 -0.208071 C 3.601489 0.770186 10.985803 0.061345 C 2.615472 1.202757 10.121951 -0.201946 C 2.144789 2.500468 10.124171 0.038737 C 2.889975 5.660976 19.426462 0.058496 C 2.955124 5.658233 18.048961 -0.212202 C 2.431737 6.300548 15.129185 -0.211603 C 2.382693 6.268052 13.760345 0.054152 C 0.027084 3.009003 0.732831 0.045634 C 6.855274 1.713401 0.759479 -0.207790 C 0.058561 0.770186 22.089303 0.060916 C 1.044578 1.202757 21.225451 -0.201519 C 1.515261 2.500468 21.227671 0.037910 C 0.770075 4.889524 19.426462 0.058496 C 0.704926 4.892267 18.048961 -0.212203 C 1.228313 4.249952 15.129185 -0.211604 C 1.277357 4.282448 13.760345 0.054151 C 3.632966 7.541497 0.732831 0.045634 C 4.124876 8.837099 0.759479 -0.207791 C 3.601489 9.780313 22.089303 0.060913 C 2.615472 9.347743 21.225451 -0.201520 C 2.144789 8.050031 21.227671 0.037909 C 4.430125 16.211476 13.884038 0.058401 C 4.364976 16.208733 15.261539 -0.212200 C 4.888363 16.851048 18.181315 -0.211634 C 4.937407 16.818552 19.550155 0.054115 C -0.027084 13.559503 10.370669 0.045566 C 0.464826 12.263901 10.344021 -0.207798 C 7.261539 11.320686 11.221197 0.060852 C 6.275522 11.753257 12.085049 -0.201531 C 5.804839 13.050969 12.082829 0.037846 C 6.550025 15.440024 13.884038 0.058401 C 6.615174 15.442767 15.261539 -0.212200 C 6.091787 14.800452 18.181315 -0.211634 C 6.042743 14.832948 19.550155 0.054116 C 3.687134 18.091997 10.370669 0.045567 C 3.195224 19.387599 10.344021 -0.207797 C 3.718611 20.330813 11.221197 0.060852 C 4.704628 19.898243 12.085049 -0.201531 C 5.175311 18.600531 12.082829 0.037846 C 5.490075 15.825750 4.878878 0.085256 C 5.490075 15.825750 6.357864 0.081252 C 1.830025 5.275250 6.224622 0.085281 C 1.830025 5.275250 4.745636 0.081315 C 1.830025 5.275250 17.328122 0.084945 C 1.830025 5.275250 15.849136 0.081574 C 5.490075 15.825750 15.982378 0.084880 C 5.490075 15.825750 17.461364 0.081532 N 6.317978 17.688968 0.119918 -0.253071 N 4.662172 13.962532 0.119918 -0.253072 N 1.002122 7.138468 10.983582 -0.253102 N 2.657928 3.412032 10.983582 -0.253104 N 1.002122 3.412032 22.087082 -0.254952 N 2.657928 7.138468 22.087082 -0.254954 N 6.317978 13.962532 11.223418 -0.255112 N 4.662172 17.688968 11.223418 -0.255115 N 5.490075 15.825750 2.111664 -0.225795 N 5.490075 15.825750 9.152615 -0.231015 N 1.830025 5.275250 8.991836 -0.225723 N 1.830025 5.275250 1.950885 -0.230833 N 1.830025 5.275250 20.095336 -0.227204 N 1.830025 5.275250 13.054385 -0.228360 N 5.490075 15.825750 13.215164 -0.227362 N 5.490075 15.825750 20.256115 -0.228476 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 Cu 5.490075 15.825750 0.068398 0.321978 110.335868 0.16067026E+04 0.49298366E+05 19.925589 13.935537 0.918699 2.101770 0.995102 52.006118 140.169160 0.440419 0.453256 -1.106877 -0.000000 -0.000000 0.000507 0.000507 -0.084696 0.000001 -0.000000 0.109598 -0.168288 -0.072830 -0.056096 0.128926 28.120820 14.569062 9.867654 -0.000012 33.312690 0.000000 36.480708 -0.007997 2 Cu 1.830025 5.275250 11.035102 0.321849 110.346884 0.16068793E+04 0.49305541E+05 19.927590 13.936846 0.918517 2.101695 0.995101 52.006792 140.177172 0.440369 0.453291 -1.106846 -0.000000 -0.000000 -0.000511 0.000511 0.084567 -0.000001 -0.000000 0.109204 -0.167735 -0.072707 -0.055912 0.128619 28.123761 14.570882 -9.869594 0.000012 33.318348 -0.000001 36.482052 -0.013994 3 Cu 1.830025 5.275250 22.138602 0.338659 108.473313 0.15756758E+04 0.48093760E+05 19.695834 13.788316 0.935477 2.110684 0.994992 51.597515 138.539347 0.443504 0.452467 -1.107762 0.000000 0.000000 -0.000142 0.000142 -0.084960 0.000001 -0.000000 0.113798 -0.171045 -0.073745 -0.057015 0.130760 27.783882 14.402560 9.741050 -0.000017 32.906470 -0.000009 36.042614 0.431888 4 Cu 5.490075 15.825750 11.171898 0.340088 108.313225 0.15729774E+04 0.47989452E+05 19.676365 13.775689 0.937034 2.111489 0.994984 51.560796 138.396128 0.443759 0.452413 -1.107826 -0.000000 0.000000 0.000104 0.000104 0.084990 -0.000000 -0.000000 0.113764 -0.171022 -0.073765 -0.057007 0.130772 27.755766 14.388558 -9.730490 0.000007 32.872395 -0.000001 36.006344 0.463298 5 H 3.670298 15.144188 2.291762 0.082064 1.448689 0.10888422E+02 0.11499723E+03 2.086105 1.906107 -1.185759 2.295300 0.996077 3.821402 10.952342 0.463471 1.251298 -0.715775 -0.038697 -0.017724 -0.019861 0.046969 0.014982 0.001748 0.000578 0.031075 -0.005124 -0.020731 -0.001846 0.022577 2.204098 2.537137 0.361801 0.559113 1.792020 0.348666 2.283136 0.001119 6 H 3.567085 15.188500 4.605732 0.121205 1.284060 0.96630419E+01 0.98549892E+02 1.895323 1.777736 -1.068365 2.370860 0.997295 3.478093 9.633681 0.489680 1.226455 -0.723055 -0.029855 -0.009242 0.015942 0.035084 0.010023 -0.000236 0.001236 0.027938 0.017907 -0.020237 0.006025 0.014211 1.942565 2.319365 0.221987 -0.375647 1.484346 -0.129716 2.023984 0.000619 7 H 4.450621 14.087028 6.628789 0.121502 1.318796 0.10082435E+02 0.10342764E+03 1.900363 1.795464 -1.047923 2.380650 0.997485 3.420818 9.354876 0.497984 1.199001 -0.730657 -0.016214 -0.028506 -0.016268 0.036608 0.016907 -0.000039 -0.000866 -0.019155 0.016126 -0.022124 0.005330 0.016795 1.926114 1.701165 0.361502 0.244738 2.017930 0.301403 2.059248 0.000790 8 H 4.554566 14.106018 8.922773 0.083139 1.410567 0.10634482E+02 0.11116479E+03 2.018108 1.861193 -1.139004 2.320673 0.996148 3.705226 10.414205 0.479686 1.221512 -0.723273 -0.018000 -0.039512 0.019094 0.047432 0.018488 0.001022 -0.000875 -0.025597 0.001174 -0.022756 0.000462 0.022294 2.105336 1.799362 0.365343 -0.223252 2.314820 -0.585319 2.201827 0.001614 9 H 0.335261 17.456857 20.867918 0.083843 1.434493 0.10894688E+02 0.11521727E+03 2.083572 1.915629 -1.175338 2.304655 0.995529 3.823028 11.007114 0.458526 1.263104 -0.713246 0.019728 -0.028299 -0.033777 0.048280 0.001171 -0.020047 0.006872 -0.006713 0.007364 -0.022585 0.002143 0.020442 2.179122 1.894730 -0.215430 -0.272474 2.470715 0.660308 2.171922 0.000921 10 H 1.151452 19.628150 20.836828 0.115984 1.245251 0.93028670E+01 0.93870582E+02 1.843441 1.732767 -1.026451 2.384504 0.997715 3.473070 9.532332 0.501532 1.210305 -0.726300 0.025657 0.010084 -0.022583 0.035636 0.003209 -0.018578 0.006746 -0.006475 -0.005584 -0.022523 0.005470 0.017054 1.888093 2.018949 0.250280 -0.451241 1.895024 -0.134711 1.750307 0.001375 11 H 5.907321 20.516502 1.601125 0.111889 1.297442 0.98317022E+01 0.10054127E+03 1.894644 1.781247 -1.053864 2.370204 0.997273 3.514526 9.696176 0.494925 1.210183 -0.726653 -0.012685 0.023347 0.022915 0.035087 0.003641 -0.017895 0.005588 -0.005674 -0.001362 -0.021196 0.004600 0.016596 1.936049 1.631393 -0.115050 -0.255093 2.361602 0.351308 1.815151 0.001062 12 H 5.116750 18.347319 1.581138 0.088928 1.538237 0.11778126E+02 0.12650337E+03 2.159690 1.976361 -1.167619 2.310469 0.995894 3.778480 10.820657 0.458556 1.243620 -0.718902 -0.034999 -0.007318 0.034032 0.049362 0.000492 -0.023178 0.008162 -0.000013 0.006673 -0.024244 -0.000798 0.025042 2.276674 2.373654 0.423921 -0.658787 2.181159 -0.438982 2.275211 0.001263 13 H -0.010248 16.507312 2.291762 0.082062 1.448690 0.10888422E+02 0.11499718E+03 2.086102 1.906104 -1.185758 2.295300 0.996077 3.821398 10.952310 0.463473 1.251295 -0.715776 0.038697 0.017724 -0.019861 0.046969 0.014982 -0.001748 -0.000578 0.031075 -0.005123 -0.020731 -0.001846 0.022577 2.204094 2.537133 0.361800 -0.559111 1.792018 -0.348664 2.283131 0.001117 14 H 0.092965 16.463000 4.605732 0.121205 1.284057 0.96630081E+01 0.98549397E+02 1.895315 1.777728 -1.068365 2.370859 0.997295 3.478086 9.633634 0.489683 1.226449 -0.723057 0.029855 0.009242 0.015942 0.035084 0.010023 0.000236 -0.001236 0.027938 0.017906 -0.020237 0.006025 0.014211 1.942556 2.319355 0.221986 0.375645 1.484341 0.129716 2.023974 0.000615 15 H 6.529529 17.564472 6.628789 0.121503 1.318773 0.10082208E+02 0.10342454E+03 1.900325 1.795431 -1.047923 2.380651 0.997485 3.420793 9.354719 0.497995 1.198983 -0.730661 0.016214 0.028507 -0.016268 0.036608 0.016906 0.000039 0.000866 -0.019156 0.016126 -0.022124 0.005330 0.016795 1.926075 1.701133 0.361491 -0.244730 2.017889 -0.301394 2.059203 0.000773 16 H 6.425584 17.545481 8.922773 0.083139 1.410570 0.10634498E+02 0.11116497E+03 2.018108 1.861193 -1.139004 2.320673 0.996148 3.705226 10.414197 0.479687 1.221510 -0.723273 0.017999 0.039512 0.019094 0.047432 0.018488 -0.001022 0.000875 -0.025597 0.001175 -0.022755 0.000462 0.022294 2.105336 1.799362 0.365344 0.223252 2.314821 0.585319 2.201827 0.001606 17 H 3.324789 14.194643 20.867918 0.083843 1.434500 0.10894754E+02 0.11521820E+03 2.083583 1.915637 -1.175349 2.304650 0.995528 3.823044 11.007189 0.458524 1.263108 -0.713245 -0.019728 0.028300 -0.033778 0.048280 0.001172 0.020048 -0.006872 -0.006713 0.007364 -0.022585 0.002143 0.020442 2.179133 1.894738 -0.215431 0.272476 2.470728 -0.660313 2.171933 0.000923 18 H 2.508598 12.023350 20.836828 0.115984 1.245262 0.93029921E+01 0.93872343E+02 1.843468 1.732791 -1.026460 2.384500 0.997715 3.473099 9.532498 0.501522 1.210322 -0.726296 -0.025658 -0.010084 -0.022583 0.035637 0.003209 0.018579 -0.006747 -0.006475 -0.005586 -0.022524 0.005470 0.017054 1.888122 2.018979 0.250286 0.451250 1.895055 0.134714 1.750331 0.001385 19 H 5.072829 11.134998 1.601125 0.111890 1.297478 0.98320645E+01 0.10054622E+03 1.894706 1.781301 -1.053877 2.370198 0.997273 3.514581 9.696490 0.494907 1.210212 -0.726646 0.012686 -0.023347 0.022915 0.035087 0.003641 0.017896 -0.005588 -0.005674 -0.001366 -0.021197 0.004601 0.016596 1.936113 1.631442 -0.115054 0.255106 2.361690 -0.351324 1.815208 0.001079 20 H 5.863400 13.304180 1.581138 0.088928 1.538252 0.11778278E+02 0.12650554E+03 2.159714 1.976381 -1.167633 2.310462 0.995894 3.778506 10.820793 0.458551 1.243629 -0.718900 0.034999 0.007318 0.034032 0.049363 0.000492 0.023178 -0.008162 -0.000013 0.006672 -0.024245 -0.000798 0.025043 2.276701 2.373682 0.423929 0.658798 2.181184 0.438990 2.275236 0.001273 21 H 3.649802 4.593688 8.811738 0.082070 1.448477 0.10886421E+02 0.11497006E+03 2.085860 1.905902 -1.185597 2.295390 0.996079 3.821008 10.950691 0.463510 1.251259 -0.715786 0.038700 -0.017726 0.019861 0.046972 -0.014982 0.001750 -0.000577 0.031071 -0.005142 -0.020726 -0.001853 0.022579 2.203824 2.536811 -0.361738 0.559017 1.791827 -0.348603 2.282832 0.001183 22 H 3.753015 4.638000 6.497768 0.121213 1.283933 0.96617589E+01 0.98532629E+02 1.895127 1.777562 -1.068268 2.370907 0.997297 3.477842 9.632492 0.489731 1.226379 -0.723073 0.029856 -0.009243 -0.015935 0.035082 -0.010023 -0.000235 -0.001239 0.027932 0.017893 -0.020232 0.006021 0.014211 1.942357 2.319106 -0.221957 -0.375596 1.484216 0.129698 2.023750 0.000570 23 H 2.869479 3.536528 4.474710 0.121504 1.318587 0.10080297E+02 0.10339884E+03 1.900046 1.795181 -1.047775 2.380711 0.997488 3.420544 9.353410 0.498069 1.198877 -0.730686 0.016208 -0.028506 0.016254 0.036599 -0.016891 -0.000043 0.000866 -0.019151 0.016113 -0.022108 0.005325 0.016783 1.925787 1.700897 -0.361412 0.244681 2.017587 -0.301339 2.058876 0.000662 24 H 2.765534 3.555518 2.180727 0.083132 1.410693 0.10635600E+02 0.11117913E+03 2.018205 1.861274 -1.139056 2.320644 0.996148 3.705335 10.414555 0.479684 1.221490 -0.723278 0.017998 -0.039495 -0.019089 0.047415 -0.018474 0.001025 0.000869 -0.025575 0.001164 -0.022737 0.000458 0.022278 2.105438 1.799442 -0.365382 -0.223273 2.314948 0.585361 2.201925 0.001447 25 H 6.984839 6.906357 12.442582 0.083822 1.434639 0.10896009E+02 0.11523446E+03 2.083688 1.915724 -1.175466 2.304580 0.995527 3.823226 11.007753 0.458523 1.263077 -0.713252 -0.019728 -0.028300 0.033776 0.048280 -0.001173 -0.020051 -0.006874 -0.006711 0.007363 -0.022589 0.002143 0.020446 2.179250 1.894828 0.215447 -0.272496 2.470880 -0.660366 2.172041 0.001003 26 H 6.168648 9.077650 12.473672 0.115973 1.245296 0.93033249E+01 0.93876485E+02 1.843493 1.732815 -1.026519 2.384466 0.997714 3.473183 9.532750 0.501522 1.210312 -0.726298 -0.025657 0.010090 0.022583 0.035638 -0.003211 -0.018584 -0.006746 -0.006484 -0.005583 -0.022531 0.005474 0.017057 1.888148 2.019000 -0.250289 -0.451250 1.895094 0.134712 1.750349 0.001440 27 H 1.412779 9.966002 9.502375 0.111878 1.297564 0.98329173E+01 0.10055755E+03 1.894823 1.781405 -1.053937 2.370166 0.997272 3.514740 9.697189 0.494880 1.210247 -0.726638 0.012689 0.023353 -0.022909 0.035089 -0.003637 -0.017904 -0.005588 -0.005675 -0.001397 -0.021205 0.004604 0.016601 1.936239 1.631536 0.115057 -0.255128 2.361864 -0.351352 1.815316 0.001147 28 H 2.203350 7.796819 9.522362 0.088914 1.538259 0.11778284E+02 0.12650471E+03 2.159646 1.976325 -1.167702 2.310419 0.995893 3.778524 10.820550 0.458580 1.243557 -0.718915 0.035003 -0.007318 -0.034028 0.049363 -0.000492 -0.023183 -0.008165 -0.000013 0.006660 -0.024250 -0.000796 0.025047 2.276625 2.373601 -0.423911 -0.658759 2.181121 0.438966 2.275153 0.001347 29 H 0.010248 5.956812 8.811738 0.082069 1.448482 0.10886477E+02 0.11497086E+03 2.085869 1.905910 -1.185601 2.295388 0.996079 3.821020 10.950753 0.463508 1.251264 -0.715785 -0.038701 0.017726 0.019860 0.046972 -0.014982 -0.001751 0.000577 0.031071 -0.005143 -0.020726 -0.001853 0.022579 2.203834 2.536824 -0.361741 -0.559021 1.791835 0.348606 2.282845 0.001186 30 H 7.227135 5.912500 6.497768 0.121214 1.283939 0.96618242E+01 0.98533563E+02 1.895142 1.777575 -1.068268 2.370908 0.997297 3.477854 9.632571 0.489726 1.226388 -0.723071 -0.029856 0.009243 -0.015935 0.035082 -0.010023 0.000235 0.001239 0.027932 0.017894 -0.020232 0.006021 0.014211 1.942373 2.319125 -0.221959 0.375600 1.484225 -0.129700 2.023768 0.000575 31 H 0.790571 7.013972 4.474710 0.121506 1.318619 0.10080628E+02 0.10340336E+03 1.900100 1.795230 -1.047775 2.380711 0.997488 3.420580 9.353640 0.498053 1.198902 -0.730680 -0.016208 0.028506 0.016254 0.036599 -0.016892 0.000043 -0.000867 -0.019150 0.016114 -0.022108 0.005325 0.016783 1.925843 1.700943 -0.361429 -0.244692 2.017646 0.301353 2.058940 0.000680 32 H 0.894516 6.994981 2.180727 0.083132 1.410690 0.10635583E+02 0.11117900E+03 2.018209 1.861278 -1.139056 2.320644 0.996148 3.705341 10.414604 0.479681 1.221497 -0.723276 -0.017998 0.039495 -0.019089 0.047415 -0.018475 -0.001025 -0.000870 -0.025575 0.001164 -0.022737 0.000458 0.022278 2.105443 1.799446 -0.365383 0.223274 2.314952 -0.585363 2.201933 0.001453 33 H 3.995311 3.644143 12.442582 0.083822 1.434636 0.10895974E+02 0.11523394E+03 2.083680 1.915718 -1.175459 2.304583 0.995527 3.823216 11.007698 0.458526 1.263072 -0.713253 0.019728 0.028300 0.033776 0.048280 -0.001173 0.020051 0.006874 -0.006711 0.007363 -0.022589 0.002143 0.020446 2.179241 1.894821 0.215446 0.272495 2.470870 0.660363 2.172033 0.000999 34 H 4.811502 1.472850 12.473672 0.115974 1.245287 0.93032282E+01 0.93875085E+02 1.843468 1.732793 -1.026516 2.384466 0.997714 3.473162 9.532611 0.501532 1.210295 -0.726302 0.025657 -0.010090 0.022583 0.035638 -0.003211 0.018583 0.006745 -0.006484 -0.005581 -0.022530 0.005474 0.017057 1.888121 2.018971 -0.250283 0.451240 1.895066 -0.134710 1.750327 0.001428 35 H 2.247271 0.584498 9.502375 0.111880 1.297539 0.98326699E+01 0.10055418E+03 1.894781 1.781367 -1.053929 2.370169 0.997272 3.514703 9.696979 0.494892 1.210227 -0.726642 -0.012689 -0.023353 -0.022910 0.035089 -0.003637 0.017903 0.005588 -0.005676 -0.001394 -0.021204 0.004604 0.016600 1.936195 1.631502 0.115054 0.255118 2.361805 0.351341 1.815276 0.001130 36 H 1.456700 2.753681 9.522362 0.088915 1.538247 0.11778169E+02 0.12650306E+03 2.159628 1.976309 -1.167693 2.310423 0.995894 3.778505 10.820449 0.458585 1.243550 -0.718917 -0.035003 0.007318 -0.034028 0.049362 -0.000492 0.023182 0.008165 -0.000013 0.006661 -0.024250 -0.000796 0.025047 2.276605 2.373579 -0.423905 0.658751 2.181102 -0.438961 2.275133 0.001336 37 H 3.649802 5.956812 19.915238 0.082187 1.447950 0.10881671E+02 0.11490849E+03 2.085457 1.905562 -1.185922 2.295354 0.996067 3.820373 10.948674 0.463519 1.251359 -0.715765 0.038851 0.017862 0.019904 0.047166 0.015079 0.001855 0.000630 0.031271 -0.004826 -0.020918 -0.001765 0.022684 2.203385 2.536216 0.361623 0.558793 1.791591 0.348535 2.282349 0.001593 38 H 3.753015 5.912500 17.601268 0.121482 1.282991 0.96533626E+01 0.98431103E+02 1.894757 1.777236 -1.067933 2.371366 0.997296 3.476153 9.628793 0.489564 1.226996 -0.722942 0.029918 0.009192 -0.016111 0.035201 0.010005 -0.000367 0.001295 0.028126 0.017950 -0.020319 0.006052 0.014268 1.941972 2.318602 0.221888 -0.375482 1.483966 -0.129661 2.023347 0.000785 39 H 2.869479 7.013972 15.578210 0.121266 1.319936 0.10092677E+02 0.10355393E+03 1.900989 1.795991 -1.047964 2.380358 0.997486 3.422460 9.358837 0.498095 1.198487 -0.730771 0.016157 0.028454 0.016119 0.036476 0.016780 -0.000085 -0.000929 -0.019061 0.016128 -0.021991 0.005318 0.016673 1.926785 1.701678 0.361730 0.244932 2.018631 0.301690 2.060046 0.000500 40 H 2.765534 6.994981 13.284227 0.083040 1.413429 0.10661230E+02 0.11152019E+03 2.021189 1.863803 -1.141019 2.319675 0.996123 3.709066 10.430310 0.479221 1.221866 -0.723183 0.017964 0.039268 -0.019111 0.047223 0.018359 0.001082 -0.000817 -0.025276 0.001238 -0.022573 0.000488 0.022084 2.108674 1.801926 0.366298 -0.223827 2.318643 -0.586701 2.205453 0.001126 41 H 6.984839 3.644143 1.339082 0.083939 1.433925 0.10889463E+02 0.11514920E+03 2.083095 1.915217 -1.175404 2.304685 0.995520 3.822546 11.005427 0.458554 1.263168 -0.713231 -0.019846 0.028373 0.033907 0.048461 0.001093 -0.020174 0.006926 -0.006865 0.007146 -0.022742 0.002190 0.020552 2.178621 1.894285 -0.215299 -0.272298 2.470143 0.660090 2.171436 0.001204 42 H 6.168648 1.472850 1.370172 0.116213 1.245309 0.93043018E+01 0.93898086E+02 1.844336 1.733566 -1.027016 2.384453 0.997708 3.473234 9.536564 0.501078 1.211234 -0.726088 -0.025793 -0.010187 0.022563 0.035751 0.003269 -0.018659 0.006827 -0.006171 -0.005948 -0.022616 0.005452 0.017164 1.889028 2.019927 0.250453 -0.451527 1.896044 -0.134771 1.751112 0.001507 43 H 1.412779 0.584498 20.605875 0.112191 1.296459 0.98224903E+01 0.10042422E+03 1.893778 1.780492 -1.054233 2.370314 0.997268 3.512752 9.690396 0.494993 1.210291 -0.726632 0.012619 -0.023460 -0.023017 0.035206 0.003722 -0.017898 0.005712 -0.005657 -0.000868 -0.021240 0.004576 0.016664 1.935124 1.630738 -0.115010 -0.254943 2.360263 0.351045 1.814372 0.001212 44 H 2.203350 2.753681 20.625862 0.089038 1.537194 0.11768139E+02 0.12636627E+03 2.158503 1.975351 -1.167862 2.310433 0.995887 3.777217 10.814917 0.458744 1.243404 -0.718950 0.035053 0.007295 -0.034250 0.049548 0.000561 -0.023342 0.008164 -0.000112 0.006991 -0.024423 -0.000771 0.025194 2.275375 2.372256 0.423504 -0.658220 2.179895 -0.438647 2.273973 0.001546 45 H 0.010248 4.593688 19.915238 0.082186 1.447948 0.10881651E+02 0.11490814E+03 2.085450 1.905556 -1.185920 2.295355 0.996067 3.820364 10.948617 0.463522 1.251353 -0.715766 -0.038851 -0.017862 0.019904 0.047166 0.015079 -0.001855 -0.000630 0.031270 -0.004825 -0.020918 -0.001765 0.022684 2.203378 2.536208 0.361622 -0.558791 1.791586 -0.348533 2.282340 0.001591 46 H 7.227135 4.638000 17.601268 0.121483 1.282980 0.96532431E+01 0.98429434E+02 1.894733 1.777215 -1.067931 2.371366 0.997296 3.476132 9.628666 0.489572 1.226982 -0.722945 -0.029918 -0.009192 -0.016111 0.035201 0.010005 0.000367 -0.001295 0.028126 0.017949 -0.020319 0.006051 0.014268 1.941946 2.318570 0.221884 0.375474 1.483951 0.129658 2.023319 0.000780 47 H 0.790571 3.536528 15.578210 0.121269 1.319886 0.10092179E+02 0.10354719E+03 1.900910 1.795921 -1.047959 2.380360 0.997486 3.422406 9.358510 0.498118 1.198452 -0.730779 -0.016157 -0.028454 0.016119 0.036476 0.016780 0.000085 0.000929 -0.019062 0.016127 -0.021991 0.005318 0.016673 1.926702 1.701611 0.361705 -0.244915 2.018544 -0.301669 2.059952 0.000483 48 H 0.894516 3.555518 13.284227 0.083041 1.413435 0.10661275E+02 0.11152071E+03 2.021190 1.863803 -1.141019 2.319675 0.996123 3.709066 10.430294 0.479223 1.221861 -0.723184 -0.017964 -0.039268 -0.019111 0.047222 0.018359 -0.001082 0.000817 -0.025276 0.001238 -0.022572 0.000488 0.022084 2.108675 1.801927 0.366300 0.223828 2.318647 0.586702 2.205451 0.001118 49 H 3.995311 6.906357 1.339082 0.083939 1.433934 0.10889548E+02 0.11515040E+03 2.083108 1.915228 -1.175416 2.304679 0.995520 3.822565 11.005517 0.458551 1.263172 -0.713230 0.019846 -0.028373 0.033907 0.048462 0.001093 0.020174 -0.006926 -0.006865 0.007146 -0.022742 0.002190 0.020552 2.178636 1.894297 -0.215301 0.272300 2.470160 -0.660097 2.171450 0.001207 50 H 4.811502 9.077650 1.370172 0.116214 1.245323 0.93044482E+01 0.93900114E+02 1.844364 1.733591 -1.027026 2.384449 0.997708 3.473266 9.536740 0.501068 1.211251 -0.726084 0.025793 0.010187 0.022563 0.035751 0.003269 0.018660 -0.006827 -0.006172 -0.005949 -0.022617 0.005453 0.017165 1.889058 2.019960 0.250459 0.451537 1.896077 0.134774 1.751138 0.001517 51 H 2.247271 9.966002 20.605875 0.112191 1.296501 0.98229271E+01 0.10043022E+03 1.893856 1.780561 -1.054245 2.370309 0.997268 3.512817 9.690782 0.494970 1.210330 -0.726623 -0.012620 0.023461 -0.023017 0.035206 0.003722 0.017899 -0.005712 -0.005657 -0.000873 -0.021241 0.004577 0.016664 1.935205 1.630799 -0.115016 0.254959 2.360373 -0.351066 1.814444 0.001228 52 H 1.456700 7.796819 20.625862 0.089038 1.537216 0.11768364E+02 0.12636952E+03 2.158540 1.975382 -1.167877 2.310425 0.995887 3.777254 10.815120 0.458736 1.243419 -0.718947 -0.035053 -0.007295 -0.034250 0.049548 0.000561 0.023343 -0.008164 -0.000112 0.006990 -0.024424 -0.000771 0.025194 2.275416 2.372299 0.423516 0.658237 2.179935 0.438659 2.274014 0.001556 53 H 3.670298 16.507312 13.395262 0.082201 1.447879 0.10881038E+02 0.11490018E+03 2.085391 1.905507 -1.185943 2.295347 0.996066 3.820318 10.948459 0.463525 1.251360 -0.715764 -0.038865 0.017874 -0.019903 0.047181 -0.015090 0.001862 -0.000632 0.031284 -0.004826 -0.020931 -0.001767 0.022697 2.203315 2.536118 -0.361603 0.558762 1.791547 -0.348522 2.282281 0.001760 54 H 3.567085 16.463000 15.709232 0.121492 1.282958 0.96531360E+01 0.98429025E+02 1.894798 1.777274 -1.067896 2.371400 0.997296 3.476127 9.628991 0.489530 1.227076 -0.722924 -0.029921 0.009187 0.016126 0.035210 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-0.201531 38.232038 0.47221237E+03 0.11387086E+05 10.003527 7.308205 0.012184 1.956936 0.999698 31.220920 92.313357 0.598846 0.424146 -1.054335 -0.014892 -0.000346 -0.024544 0.028711 0.031725 0.018915 0.034275 -0.031050 0.014429 -0.037933 -0.022486 0.060418 12.440725 9.326020 -5.012195 2.923640 20.043800 -0.956040 7.952356 0.032275 140 C 5.175311 18.600531 12.082829 0.037846 30.523193 0.36831064E+03 0.83641371E+04 8.622063 6.443459 0.109077 2.020921 0.999803 27.994079 80.878153 0.638034 0.422722 -1.053007 -0.032417 -0.029359 -0.043235 0.061499 0.012246 0.031377 -0.008546 0.045365 0.052579 -0.040353 -0.006863 0.047216 10.439219 7.806963 -3.202682 2.690210 15.692738 -0.317196 7.817954 0.032475 141 C 5.490075 15.825750 4.878878 0.085256 40.623157 0.41322413E+03 0.95639566E+04 10.472693 6.844622 -0.127824 1.968992 0.999217 26.645376 75.272113 0.622457 0.425152 -1.061834 0.000000 0.000000 -0.022672 0.022672 0.017037 0.000000 -0.000000 -0.030879 0.037363 -0.029219 0.012454 0.016765 14.673900 9.994495 1.681169 0.000000 5.855493 0.000001 28.171711 0.065809 142 C 5.490075 15.825750 6.357864 0.081252 40.173683 0.41437914E+03 0.95982412E+04 10.401295 6.857283 -0.122421 1.970973 0.999346 26.667605 75.386561 0.621405 0.425537 -1.061499 -0.000000 0.000000 0.022251 0.022251 0.010739 -0.000000 0.000000 0.028430 0.043165 -0.025010 0.010621 0.014388 14.479020 6.719997 2.119631 0.000001 8.586196 -0.000000 28.130866 0.077062 143 C 1.830025 5.275250 6.224622 0.085281 40.620052 0.41319715E+03 0.95631748E+04 10.472276 6.844479 -0.128041 1.968942 0.999217 26.644125 75.267924 0.622453 0.425162 -1.061828 -0.000000 -0.000000 0.022619 0.022619 -0.016979 -0.000000 -0.000000 -0.030928 0.037328 -0.029187 0.012443 0.016744 14.673067 9.994075 -1.681085 0.000003 5.855275 -0.000009 28.169851 0.065633 144 C 1.830025 5.275250 4.745636 0.081315 40.170290 0.41434715E+03 0.95973052E+04 10.400801 6.857079 -0.122597 1.970928 0.999346 26.666164 75.381470 0.621407 0.425545 -1.061495 0.000000 0.000000 -0.022188 0.022188 -0.010651 0.000000 0.000000 0.028467 0.043071 -0.024956 0.010599 0.014357 14.478095 6.719675 -2.119489 0.000002 8.585746 -0.000011 28.128864 0.076673 145 C 1.830025 5.275250 17.328122 0.084945 40.607475 0.41308661E+03 0.95598547E+04 10.469909 6.843500 -0.128669 1.968888 0.999215 26.639735 75.249379 0.622514 0.425154 -1.061846 -0.000000 0.000000 0.022781 0.022781 0.017168 0.000000 -0.000000 -0.030246 0.037201 -0.029079 0.012400 0.016679 14.669135 9.992276 1.680961 -0.000002 5.854227 -0.000003 28.160902 0.067814 146 C 1.830025 5.275250 15.849136 0.081574 40.158151 0.41425977E+03 0.95941184E+04 10.396173 6.854682 -0.120643 1.971416 0.999348 26.662552 75.349836 0.621786 0.425337 -1.061698 -0.000000 0.000000 -0.022126 0.022126 0.010429 -0.000000 0.000000 0.029144 0.042980 -0.025083 0.010756 0.014327 14.470565 6.717181 2.119100 -0.000001 8.582683 -0.000003 28.111831 0.074210 147 C 5.490075 15.825750 15.982378 0.084880 40.607879 0.41308752E+03 0.95598965E+04 10.470029 6.843540 -0.128622 1.968909 0.999215 26.639838 75.250158 0.622507 0.425158 -1.061842 -0.000000 -0.000000 -0.022811 0.022811 -0.017199 -0.000000 -0.000000 -0.030193 0.037201 -0.029085 0.012400 0.016685 14.669436 9.992399 -1.680997 0.000007 5.854306 -0.000011 28.161604 0.068223 148 C 5.490075 15.825750 17.461364 0.081532 40.158630 0.41426128E+03 0.95941684E+04 10.396263 6.854697 -0.120526 1.971449 0.999348 26.662688 75.350438 0.621784 0.425337 -1.061697 -0.000000 -0.000000 0.022151 0.022151 -0.010448 0.000000 0.000000 0.029177 0.042971 -0.025106 0.010782 0.014324 14.470793 6.717274 -2.119201 0.000005 8.582859 -0.000014 28.112247 0.074434 149 N 6.317978 17.688968 0.119918 -0.253071 42.646466 0.59266308E+03 0.14871988E+05 10.430907 8.005881 -0.339405 1.895128 0.998754 29.601164 84.461430 0.601871 0.405547 -1.084498 0.036471 0.127751 -0.000991 0.132859 0.001796 -0.027733 0.010114 0.027558 0.083412 -0.031677 -0.014023 0.045700 12.722978 9.923388 3.800036 -3.507785 16.985479 0.718547 11.260067 0.087009 150 N 4.662172 13.962532 0.119918 -0.253072 42.646674 0.59266597E+03 0.14872080E+05 10.430939 8.005898 -0.339411 1.895126 0.998753 29.601261 84.461789 0.601870 0.405547 -1.084498 -0.036471 -0.127753 -0.000990 0.132861 0.001797 0.027738 -0.010115 0.027553 0.083407 -0.031677 -0.014026 0.045703 12.723024 9.923421 3.800053 3.507799 16.985544 -0.718553 11.260107 0.087022 151 N 1.002122 7.138468 10.983582 -0.253102 42.648566 0.59268961E+03 0.14872891E+05 10.431417 8.006168 -0.339433 1.895104 0.998754 29.602097 84.466081 0.601845 0.405558 -1.084485 -0.036386 0.127754 0.001061 0.132839 -0.001861 -0.027743 -0.010164 0.027559 0.083325 -0.031733 -0.013960 0.045694 12.723783 9.923917 -3.800494 -3.507885 16.987041 -0.718590 11.260389 0.086919 152 N 2.657928 3.412032 10.983582 -0.253104 42.648588 0.59269024E+03 0.14872914E+05 10.431432 8.006182 -0.339438 1.895102 0.998754 29.602100 84.466173 0.601843 0.405559 -1.084484 0.036386 -0.127752 0.001060 0.132837 -0.001860 0.027739 0.010162 0.027562 0.083328 -0.031732 -0.013959 0.045691 12.723806 9.923928 -3.800507 3.507882 16.987095 0.718589 11.260395 0.086922 153 N 1.002122 3.412032 22.087082 -0.254952 42.699481 0.59363558E+03 0.14901847E+05 10.438365 8.011842 -0.337105 1.895439 0.998768 29.625272 84.533618 0.601741 0.405486 -1.084586 -0.038076 -0.127765 -0.000374 0.133318 0.001189 -0.028432 0.009213 0.025056 0.081343 -0.029861 -0.015635 0.045496 12.732585 9.929965 3.803390 -3.510564 16.997905 0.718748 11.269885 0.114536 154 N 2.657928 7.138468 22.087082 -0.254954 42.699706 0.59363863E+03 0.14901944E+05 10.438402 8.011861 -0.337112 1.895436 0.998768 29.625382 84.534032 0.601741 0.405486 -1.084586 0.038076 0.127768 -0.000374 0.133321 0.001190 0.028438 -0.009215 0.025052 0.081337 -0.029863 -0.015637 0.045500 12.732635 9.930002 3.803405 3.510584 16.997968 -0.718758 11.269936 0.114550 155 N 6.317978 13.962532 11.223418 -0.255112 42.705045 0.59372940E+03 0.14904814E+05 10.439400 8.012579 -0.336956 1.895445 0.998770 29.627721 84.542774 0.601701 0.405497 -1.084577 0.038028 -0.127813 0.000320 0.133351 -0.001245 -0.028470 -0.009239 0.024949 0.081167 -0.029863 -0.015616 0.045480 12.734032 9.930940 -3.803949 -3.510976 16.999888 -0.718790 11.271267 0.116779 156 N 4.662172 17.688968 11.223418 -0.255115 42.705019 0.59372920E+03 0.14904811E+05 10.439407 8.012587 -0.336960 1.895444 0.998770 29.627709 84.542802 0.601700 0.405498 -1.084577 -0.038028 0.127811 0.000321 0.133349 -0.001243 0.028466 0.009237 0.024951 0.081171 -0.029862 -0.015615 0.045477 12.734041 9.930948 -3.803956 3.510977 16.999907 0.718785 11.271270 0.116785 157 N 5.490075 15.825750 2.111664 -0.225795 40.748518 0.53597215E+03 0.13146238E+05 10.152362 7.640500 -0.448791 1.870885 0.998448 28.873513 82.075261 0.611384 0.408444 -1.080044 -0.000000 0.000000 0.119289 0.119289 0.015391 -0.000000 0.000000 -0.003272 -0.111023 -0.037008 0.003027 0.033981 12.498590 12.047532 3.745630 -0.000004 8.197283 0.000005 17.250954 0.055046 158 N 5.490075 15.825750 9.152615 -0.231015 40.591702 0.56089563E+03 0.13889438E+05 10.098597 7.798450 -0.371080 1.894448 0.998464 28.995017 82.323138 0.608328 0.406599 -1.083240 -0.000000 0.000000 -0.120243 0.120243 0.011811 0.000000 0.000000 -0.046730 -0.087473 -0.029158 -0.011602 0.040759 12.150978 6.735415 1.967782 0.000005 11.584679 0.000005 18.132839 0.096949 159 N 1.830025 5.275250 8.991836 -0.225723 40.744012 0.53591046E+03 0.13144335E+05 10.151695 7.640134 -0.448777 1.870907 0.998449 28.871332 82.067618 0.611391 0.408452 -1.080040 0.000000 -0.000000 -0.119217 0.119217 -0.015355 0.000000 -0.000000 -0.003334 -0.111064 -0.037021 0.003066 0.033956 12.497569 12.046661 -3.745350 0.000006 8.196834 -0.000001 17.249213 0.054662 160 N 1.830025 5.275250 1.950885 -0.230833 40.585860 0.56079787E+03 0.13886360E+05 10.097408 7.797601 -0.371105 1.894479 0.998463 28.992293 82.312450 0.608383 0.406581 -1.083256 0.000000 -0.000000 0.120233 0.120233 -0.011743 -0.000000 0.000000 -0.046689 -0.087822 -0.029274 -0.011495 0.040769 12.149268 6.734727 -1.967729 -0.000009 11.583286 0.000001 18.129790 0.094578 161 N 1.830025 5.275250 20.095336 -0.227204 40.784939 0.53662148E+03 0.13165432E+05 10.157145 7.644421 -0.445438 1.871614 0.998468 28.889500 82.116290 0.611345 0.408369 -1.080153 -0.000000 0.000000 -0.119874 0.119874 0.015251 -0.000000 -0.000000 -0.002487 -0.108653 -0.036218 0.002807 0.033411 12.504837 12.053538 3.748733 -0.000006 8.202745 0.000005 17.258229 0.081081 162 N 1.830025 5.275250 13.054385 -0.228360 40.507608 0.55941327E+03 0.13843637E+05 10.084390 7.787693 -0.370965 1.895067 0.998451 28.955387 82.184957 0.608797 0.406552 -1.083266 -0.000000 -0.000000 0.119459 0.119459 0.011296 -0.000000 0.000000 -0.046768 -0.089839 -0.029946 -0.010996 0.040943 12.131745 6.727565 1.967720 0.000009 11.569542 0.000011 18.098128 0.065923 163 N 5.490075 15.825750 13.215164 -0.227362 40.789626 0.53669649E+03 0.13167737E+05 10.157995 7.645015 -0.445311 1.871611 0.998469 28.891661 82.123969 0.611314 0.408375 -1.080148 -0.000000 0.000000 0.119897 0.119897 -0.015230 0.000000 -0.000000 -0.002424 -0.108395 -0.036132 0.002787 0.033344 12.506079 12.054483 -3.749157 0.000005 8.203575 -0.000002 17.260179 0.083326 164 N 5.490075 15.825750 20.256115 -0.228476 40.513013 0.55949381E+03 0.13846153E+05 10.085247 7.788212 -0.371087 1.895002 0.998450 28.957972 82.194338 0.608781 0.406548 -1.083267 -0.000000 0.000000 -0.119532 0.119532 -0.011306 -0.000000 0.000000 -0.046787 -0.089859 -0.029953 -0.011006 0.040959 12.132976 6.728076 -1.967916 -0.000009 11.570439 0.000004 18.100413 0.066330 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.426424 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= 197848 The rms potential error without charges in kcal/mol is= 2.45740 The rms potential error with partial charges in kcal/mol is= 0.57499 The RRMSE value at monopole order= 0.23398 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.59347 The RRMSE value at monopole order with cloud penetration is= 0.24150 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.30151 The RRMSE value at dipole order= 0.12270 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.31504 The RRMSE value at dipole order with cloud penetration= 0.12820 ****************************************************** 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.