136 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.697700 0.000000 0.000000 }, { 0.000000 15.103300 0.000000 }, { 0.000000 0.000000 18.903000 }] Zn 2.524176 0.729187 4.267352 1.004283 Zn 1.621115 2.888204 7.220757 0.941379 Zn 3.824674 14.374113 13.718852 1.004324 Zn 4.727735 12.215096 16.672257 0.941378 Zn 10.173524 8.280837 5.184148 1.004321 Zn 11.076585 10.439854 2.230743 0.941378 Zn 8.873026 6.822463 14.635648 1.004314 Zn 7.969965 4.663446 11.682243 0.941378 H 5.917128 14.748372 6.030057 0.111469 H 8.154463 14.549009 6.642514 0.107074 H 9.026795 0.786882 8.307868 0.109587 H 5.481597 2.632505 8.691599 0.134347 H 2.785875 3.985761 1.996157 0.112463 H 2.429070 5.627490 0.404524 0.116611 H 1.145333 7.486706 0.931918 0.124173 H 0.650122 6.101733 4.669041 0.124882 H 0.431722 0.354928 15.481557 0.111469 H 10.892087 0.554291 16.094014 0.107074 H 10.019755 14.316418 17.759368 0.109587 H 0.867253 12.470795 18.143099 0.134347 H 3.562975 11.117539 11.447657 0.112463 H 3.919780 9.475810 9.856024 0.116611 H 5.203517 7.616594 10.383418 0.124173 H 5.698728 9.001567 14.120541 0.124882 H 6.780572 7.196722 3.421443 0.111469 H 4.543237 6.997359 2.808986 0.107074 H 3.670905 8.338532 1.143631 0.109587 H 7.216103 10.184155 0.759901 0.134348 H 9.911825 11.537411 7.455343 0.112462 H 10.268630 13.179140 9.046976 0.116610 H 11.552367 15.038356 8.519582 0.124173 H 12.047578 13.653383 4.782459 0.124882 H 12.265978 7.906578 12.872943 0.111469 H 1.805613 8.105941 12.260486 0.107074 H 2.677945 6.764768 10.595132 0.109587 H 11.830447 4.919145 10.211401 0.134348 H 9.134725 3.565889 16.906843 0.112462 H 8.777920 1.924160 18.498476 0.116611 H 7.494183 0.064944 17.971082 0.124173 H 6.998972 1.449917 14.233959 0.124882 C 4.027710 1.322294 6.911882 0.631624 C 5.475248 1.154647 7.304686 -0.039435 C 6.272664 0.198608 6.687125 -0.112806 C 7.612271 0.074006 7.061027 -0.094292 C 8.137956 0.885053 8.052300 -0.097799 C 7.345619 1.845472 8.668727 -0.017520 C 6.013631 1.985027 8.288776 -0.121444 C 7.929714 2.695637 9.776065 0.563158 C 1.977032 3.798178 4.524811 0.633169 C 2.284316 4.739265 2.211840 -0.101088 C 2.065916 5.717354 1.255348 -0.086858 C 1.300244 6.833035 1.574431 -0.079158 C 0.765925 6.978178 2.849438 -0.035364 C 0.999309 6.002807 3.813491 -0.120702 C 1.758631 4.875194 3.494787 -0.038304 C 12.551169 8.144606 3.160015 0.626585 C 2.321140 13.781006 16.363382 0.631624 C 0.873602 13.948653 16.756186 -0.039435 C 0.076186 14.904692 16.138625 -0.112806 C 11.434279 15.029294 16.512527 -0.094292 C 10.908594 14.218247 17.503800 -0.097799 C 11.700931 13.257828 18.120227 -0.017520 C 0.335219 13.118273 17.740276 -0.121444 C 11.116836 12.407663 0.324565 0.563157 C 4.371818 11.305122 13.976311 0.633170 C 4.064534 10.364035 11.663340 -0.101088 C 4.282934 9.385946 10.706848 -0.086858 C 5.048606 8.270265 11.025931 -0.079158 C 5.582925 8.125122 12.300938 -0.035364 C 5.349541 9.100493 13.264991 -0.120702 C 4.590219 10.228106 12.946287 -0.038304 C 6.495381 6.958694 12.611515 0.626584 C 8.669990 8.873944 2.539618 0.631625 C 7.222452 8.706297 2.146814 -0.039435 C 6.425036 7.750258 2.764375 -0.112806 C 5.085429 7.625656 2.390473 -0.094293 C 4.559744 8.436703 1.399200 -0.097799 C 5.352081 9.397122 0.782773 -0.017519 C 6.684069 9.536677 1.162724 -0.121444 C 4.767986 10.247287 18.578435 0.563155 C 10.720668 11.349828 4.926689 0.633170 C 10.413384 12.290915 7.239660 -0.101088 C 10.631784 13.269004 8.196152 -0.086858 C 11.397456 14.384685 7.877069 -0.079158 C 11.931775 14.529828 6.602062 -0.035364 C 11.698391 13.554457 5.638009 -0.120702 C 10.939069 12.426844 5.956713 -0.038304 C 0.146531 0.592956 6.291485 0.626584 C 10.376560 6.229356 11.991118 0.631625 C 11.824098 6.397003 11.598314 -0.039435 C 12.621514 7.353042 12.215875 -0.112806 C 1.263421 7.477644 11.841973 -0.094292 C 1.789106 6.666597 10.850700 -0.097798 C 0.996769 5.706178 10.234273 -0.017521 C 12.362481 5.566623 10.614224 -0.121444 C 1.580864 4.856013 9.126935 0.563160 C 8.325882 3.753472 14.378189 0.633170 C 8.633166 2.812385 16.691160 -0.101088 C 8.414766 1.834296 17.647652 -0.086858 C 7.649094 0.718615 17.328569 -0.079158 C 7.114775 0.573472 16.053562 -0.035364 C 7.348159 1.548843 15.089509 -0.120702 C 8.107481 2.676456 15.408213 -0.038304 C 6.202319 14.510344 15.742985 0.626585 O 3.534405 0.537980 6.066729 -0.610013 O 3.424697 2.253714 7.504869 -0.515758 O 7.187152 3.642614 10.210077 -0.544096 O 9.050921 2.449302 10.203083 -0.477761 O 2.694960 2.818125 4.221229 -0.607582 O 1.398779 3.985761 5.633472 -0.521680 O 12.107765 8.273135 4.312341 -0.601086 O 12.303690 8.903999 2.179327 -0.518069 O 2.814445 14.565320 15.518229 -0.610027 O 2.924153 12.849586 16.956369 -0.515759 O 11.859398 11.460686 0.758577 -0.544097 O 9.995629 12.653998 0.751583 -0.477761 O 3.653890 12.285175 13.672729 -0.607594 O 4.950071 11.117539 15.084972 -0.521681 O 6.938785 6.830165 13.763841 -0.601083 O 6.742860 6.199301 11.630827 -0.518069 O 9.163295 8.089630 3.384771 -0.610025 O 9.273003 9.805364 1.946631 -0.515758 O 5.510548 11.194264 18.144423 -0.544096 O 3.646779 10.000952 18.151417 -0.477757 O 10.002740 10.369775 5.230271 -0.607593 O 11.298921 11.537411 3.818028 -0.521680 O 0.589935 0.721485 5.139159 -0.601075 O 0.394010 1.352349 7.272173 -0.518068 O 9.883255 7.013670 12.836271 -0.610022 O 9.773547 5.297936 11.398131 -0.515758 O 0.838302 3.909036 8.692923 -0.544098 O 2.702071 5.102348 8.699917 -0.477765 O 9.043810 4.733525 14.681771 -0.607590 O 7.747629 3.565889 13.269528 -0.521680 O 5.758915 14.381815 14.590659 -0.601088 O 5.954840 13.750951 16.723673 -0.518069 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 2.524176 0.729187 4.267352 1.004283 79.123813 0.17810079E+04 0.56315780E+05 15.818422 14.474231 0.050649 1.881389 0.999859 45.358645 125.877419 0.439122 0.441120 -1.109587 0.006362 -0.026258 -0.036965 0.045786 0.015941 0.025250 -0.043656 0.023248 -0.102815 -0.071268 0.033580 0.037688 16.931803 16.332883 0.694369 0.708317 17.537428 0.531324 16.925099 0.154234 2 Zn 1.621115 2.888204 7.220757 0.941379 89.734946 0.17332880E+04 0.54178300E+05 16.656771 13.842619 0.033108 1.893453 0.997510 44.869026 121.898373 0.472666 0.414569 -1.132301 -0.016965 0.021066 0.034904 0.044158 0.009919 0.013062 -0.043877 0.057431 -0.046291 -0.064767 0.025223 0.039544 19.788016 17.686162 -0.808611 -0.195500 21.598520 2.530186 20.079366 0.001505 3 Zn 3.824674 14.374113 13.718852 1.004324 79.098991 0.17802943E+04 0.56287357E+05 15.814982 14.471193 0.050802 1.881493 0.999859 45.352158 125.851281 0.439176 0.441111 -1.109597 -0.006397 0.026351 -0.037100 0.045954 0.015910 -0.025206 0.043547 0.023184 -0.102580 -0.071104 0.033499 0.037605 16.928037 16.329307 0.694183 -0.708141 17.533451 -0.531132 16.921355 0.154203 4 Zn 4.727735 12.215096 16.672257 0.941378 89.735321 0.17332922E+04 0.54178474E+05 16.656826 13.842641 0.033108 1.893453 0.997510 44.869081 121.898655 0.472665 0.414570 -1.132301 0.016965 -0.021067 0.034905 0.044159 0.009921 -0.013063 0.043879 0.057433 -0.046299 -0.064770 0.025224 0.039547 19.788107 17.686338 -0.808588 0.195432 21.598627 -2.530033 20.079358 0.001505 5 Zn 10.173524 8.280837 5.184148 1.004321 79.102914 0.17804069E+04 0.56291841E+05 15.815521 14.471668 0.050783 1.881478 0.999859 45.353203 125.855450 0.439168 0.441112 -1.109595 -0.006392 -0.026336 0.037079 0.045927 -0.015915 0.025213 0.043564 0.023194 -0.102615 -0.071129 0.033511 0.037618 16.928627 16.329874 -0.694212 0.708165 17.534093 -0.531161 16.921916 0.154197 6 Zn 11.076585 10.439854 2.230743 0.941378 89.735328 0.17332929E+04 0.54178500E+05 16.656825 13.842642 0.033107 1.893452 0.997510 44.869092 121.898680 0.472665 0.414569 -1.132301 0.016965 0.021066 -0.034905 0.044158 -0.009920 0.013063 0.043879 0.057433 -0.046296 -0.064770 0.025224 0.039546 19.788105 17.686310 0.808598 -0.195443 21.598643 -2.530060 20.079361 0.001506 7 Zn 8.873026 6.822463 14.635648 1.004314 79.108979 0.17805810E+04 0.56298776E+05 15.816362 14.472410 0.050744 1.881452 0.999859 45.354784 125.861826 0.439155 0.441114 -1.109593 0.006383 0.026313 0.037045 0.045885 -0.015922 -0.025224 -0.043591 0.023210 -0.102674 -0.071170 0.033531 0.037639 16.929548 16.330743 -0.694258 -0.708211 17.535045 0.531206 16.922857 0.154190 8 Zn 7.969965 4.663446 11.682243 0.941378 89.735237 0.17332929E+04 0.54178497E+05 16.656813 13.842643 0.033105 1.893451 0.997510 44.869081 121.898627 0.472665 0.414569 -1.132301 -0.016965 -0.021066 -0.034905 0.044158 -0.009919 -0.013063 -0.043878 0.057432 -0.046294 -0.064769 0.025224 0.039545 19.788077 17.686268 0.808591 0.195465 21.598580 2.530107 20.079381 0.001506 9 H 5.917128 14.748372 6.030057 0.111469 1.233050 0.91351975E+01 0.91171699E+02 1.788638 1.685198 -1.002083 2.399204 0.998130 3.357258 8.973305 0.526440 1.165777 -0.737873 -0.011042 -0.026941 -0.026906 0.039645 -0.003444 -0.000960 0.017026 -0.006431 -0.004004 -0.016124 -0.002864 0.018988 1.820396 1.769089 0.140534 0.292485 1.783529 0.433312 1.908571 0.000160 10 H 8.154463 14.549009 6.642514 0.107074 1.162284 0.80831575E+01 0.78759310E+02 1.756120 1.607484 -0.939774 2.428049 0.998163 3.404164 9.185851 0.524375 1.198791 -0.727925 0.020893 -0.024327 -0.019983 0.037784 -0.002572 0.003245 0.018203 0.009282 -0.005882 -0.021651 0.006204 0.015447 1.857692 2.030488 -0.572661 -0.290148 1.939522 0.384902 1.603066 -0.000034 11 H 9.026795 0.786882 8.307868 0.109587 1.115286 0.80013880E+01 0.78731067E+02 1.776743 1.650949 -1.250096 2.280824 0.995196 3.680520 10.391279 0.487295 1.277419 -0.707661 0.035844 -0.001093 0.010246 0.037296 -0.001863 0.004268 0.001641 0.016909 -0.016439 -0.008223 -0.004115 0.012338 1.849202 2.512027 -0.256446 0.179829 1.539727 0.093418 1.495851 0.000585 12 H 5.481597 2.632505 8.691599 0.134347 1.120372 0.82789068E+01 0.81913633E+02 1.774409 1.677541 -1.195681 2.325411 0.996367 3.488998 9.781757 0.485644 1.274690 -0.710162 -0.023623 0.031685 0.016282 0.042745 -0.009040 -0.006789 0.004726 -0.005042 -0.007408 -0.009702 -0.004660 0.014363 1.814356 1.953169 -0.322559 -0.054789 1.828873 0.321413 1.661026 0.000227 13 H 2.785875 3.985761 1.996157 0.112463 1.233793 0.91071956E+01 0.90880881E+02 1.793985 1.685232 -1.028808 2.387645 0.997938 3.362757 9.006326 0.524871 1.169408 -0.736826 0.022982 -0.028473 -0.012507 0.038670 -0.011330 -0.010058 0.006029 -0.002175 0.017304 -0.015011 -0.003585 0.018597 1.837111 1.685285 -0.424575 -0.148474 2.209987 0.113465 1.616059 0.000193 14 H 2.429070 5.627490 0.404524 0.116611 1.083251 0.74949151E+01 0.70531438E+02 1.588409 1.484955 -0.724978 2.535526 0.999866 3.032147 7.634208 0.589928 1.103294 -0.755094 0.016311 -0.002352 -0.035491 0.039131 -0.012656 -0.009367 -0.004639 -0.014774 0.028456 -0.022772 0.009791 0.012981 1.639594 1.448832 -0.025345 -0.331151 1.379284 0.088758 2.090665 -0.000007 15 H 1.145333 7.486706 0.931918 0.124173 1.148903 0.82800355E+01 0.80913004E+02 1.734157 1.625394 -0.860924 2.477882 0.999412 3.246090 8.683613 0.523846 1.196510 -0.730535 -0.004599 0.030005 -0.031045 0.043420 -0.003543 -0.001790 -0.009767 -0.010189 0.038538 -0.013660 -0.004165 0.017826 1.785930 1.556028 -0.160005 0.047819 1.946101 -0.422443 1.855661 0.000048 16 H 0.650122 6.101733 4.669041 0.124882 1.171726 0.88893870E+01 0.89273302E+02 1.804666 1.720113 -1.324311 2.257048 0.995188 3.557126 9.952658 0.488633 1.248169 -0.715975 -0.010933 0.004738 0.038049 0.039871 0.001976 -0.004329 0.004015 0.001396 0.036980 -0.009787 -0.004128 0.013914 1.828101 1.588892 -0.171180 -0.258706 1.684900 -0.056379 2.210512 0.000243 17 H 0.431722 0.354928 15.481557 0.111469 1.233019 0.91348877E+01 0.91167555E+02 1.788582 1.685150 -1.002083 2.399204 0.998130 3.357213 8.973043 0.526458 1.165749 -0.737880 0.011042 0.026941 -0.026907 0.039645 -0.003444 0.000960 -0.017027 -0.006431 -0.004002 -0.016124 -0.002864 0.018988 1.820339 1.769032 0.140528 -0.292469 1.783474 -0.433291 1.908510 0.000159 18 H 10.892087 0.554291 16.094014 0.107074 1.162286 0.80831764E+01 0.78759543E+02 1.756123 1.607486 -0.939775 2.428049 0.998163 3.404166 9.185860 0.524374 1.198791 -0.727925 -0.020893 0.024327 -0.019983 0.037784 -0.002572 -0.003245 -0.018203 0.009282 -0.005882 -0.021651 0.006204 0.015447 1.857696 2.030491 -0.572663 0.290150 1.939527 -0.384904 1.603070 -0.000034 19 H 10.019755 14.316418 17.759368 0.109587 1.115283 0.80013632E+01 0.78730766E+02 1.776741 1.650947 -1.250092 2.280826 0.995196 3.680515 10.391263 0.487295 1.277420 -0.707661 -0.035844 0.001093 0.010246 0.037296 -0.001863 -0.004268 -0.001641 0.016909 -0.016438 -0.008223 -0.004115 0.012338 1.849199 2.512022 -0.256446 -0.179828 1.539725 -0.093418 1.495849 0.000585 20 H 0.867253 12.470795 18.143099 0.134347 1.120375 0.82789590E+01 0.81914468E+02 1.774431 1.677560 -1.195680 2.325412 0.996367 3.489022 9.781917 0.485634 1.274711 -0.710157 0.023623 -0.031685 0.016281 0.042745 -0.009040 0.006788 -0.004726 -0.005042 -0.007409 -0.009702 -0.004661 0.014363 1.814379 1.953196 -0.322564 0.054789 1.828896 -0.321418 1.661046 0.000227 21 H 3.562975 11.117539 11.447657 0.112463 1.233761 0.91068773E+01 0.90876619E+02 1.793928 1.685182 -1.028807 2.387645 0.997938 3.362706 9.006041 0.524889 1.169380 -0.736833 -0.022982 0.028473 -0.012507 0.038670 -0.011330 0.010058 -0.006029 -0.002177 0.017303 -0.015011 -0.003585 0.018597 1.837051 1.685233 -0.424553 0.148467 2.209908 -0.113461 1.616011 0.000193 22 H 3.919780 9.475810 9.856024 0.116611 1.083254 0.74949389E+01 0.70531721E+02 1.588412 1.484958 -0.724978 2.535525 0.999866 3.032150 7.634220 0.589927 1.103295 -0.755094 -0.016311 0.002352 -0.035491 0.039131 -0.012656 0.009367 0.004639 -0.014774 0.028455 -0.022772 0.009791 0.012981 1.639598 1.448835 -0.025346 0.331153 1.379287 -0.088759 2.090671 -0.000007 23 H 5.203517 7.616594 10.383418 0.124173 1.148906 0.82800651E+01 0.80913360E+02 1.734159 1.625396 -0.860927 2.477881 0.999412 3.246094 8.683625 0.523846 1.196509 -0.730535 0.004599 -0.030005 -0.031045 0.043420 -0.003543 0.001790 0.009767 -0.010189 0.038538 -0.013660 -0.004165 0.017826 1.785932 1.556030 -0.160005 -0.047819 1.946102 0.422443 1.855664 0.000048 24 H 5.698728 9.001567 14.120541 0.124882 1.171729 0.88894237E+01 0.89273843E+02 1.804676 1.720122 -1.324312 2.257047 0.995188 3.557140 9.952736 0.488629 1.248176 -0.715974 0.010933 -0.004738 0.038049 0.039871 0.001976 0.004329 -0.004015 0.001396 0.036980 -0.009787 -0.004128 0.013914 1.828112 1.588900 -0.171182 0.258708 1.684909 0.056380 2.210526 0.000243 25 H 6.780572 7.196722 3.421443 0.111469 1.233025 0.91349480E+01 0.91168355E+02 1.788593 1.685159 -1.002084 2.399204 0.998130 3.357222 8.973092 0.526455 1.165754 -0.737879 0.011042 -0.026941 0.026907 0.039645 0.003444 -0.000960 -0.017027 -0.006431 -0.004003 -0.016124 -0.002864 0.018988 1.820349 1.769043 -0.140529 0.292472 1.783484 -0.433295 1.908521 0.000160 26 H 4.543237 6.997359 2.808986 0.107074 1.162284 0.80831626E+01 0.78759380E+02 1.756121 1.607485 -0.939774 2.428049 0.998163 3.404165 9.185858 0.524374 1.198792 -0.727925 -0.020893 -0.024327 0.019983 0.037784 0.002572 0.003245 -0.018203 0.009282 -0.005882 -0.021651 0.006203 0.015447 1.857695 2.030490 0.572662 -0.290149 1.939526 -0.384904 1.603068 -0.000034 27 H 3.670905 8.338532 1.143631 0.109587 1.115278 0.80013233E+01 0.78730289E+02 1.776738 1.650945 -1.250083 2.280831 0.995196 3.680506 10.391238 0.487294 1.277423 -0.707661 -0.035844 -0.001092 -0.010247 0.037296 0.001863 0.004268 -0.001641 0.016910 -0.016438 -0.008223 -0.004114 0.012338 1.849195 2.512016 0.256445 0.179828 1.539723 -0.093418 1.495847 0.000584 28 H 7.216103 10.184155 0.759901 0.134348 1.120370 0.82789021E+01 0.81913662E+02 1.774416 1.677547 -1.195676 2.325414 0.996367 3.489004 9.781812 0.485640 1.274700 -0.710160 0.023623 0.031685 -0.016282 0.042745 0.009040 -0.006788 -0.004726 -0.005042 -0.007408 -0.009702 -0.004661 0.014363 1.814363 1.953178 0.322560 -0.054788 1.828880 -0.321414 1.661032 0.000228 29 H 9.911825 11.537411 7.455343 0.112462 1.233766 0.91069248E+01 0.90877253E+02 1.793936 1.685190 -1.028807 2.387646 0.997938 3.362714 9.006084 0.524887 1.169384 -0.736832 -0.022982 -0.028473 0.012507 0.038670 0.011330 -0.010058 -0.006029 -0.002177 0.017303 -0.015011 -0.003585 0.018597 1.837060 1.685242 0.424557 -0.148469 2.209920 -0.113462 1.616018 0.000193 30 H 10.268630 13.179140 9.046976 0.116610 1.083253 0.74949336E+01 0.70531654E+02 1.588412 1.484957 -0.724978 2.535525 0.999866 3.032149 7.634215 0.589927 1.103294 -0.755094 -0.016311 -0.002352 0.035491 0.039131 0.012656 -0.009367 0.004639 -0.014774 0.028455 -0.022772 0.009791 0.012981 1.639597 1.448835 0.025346 -0.331153 1.379286 -0.088759 2.090670 -0.000008 31 H 11.552367 15.038356 8.519582 0.124173 1.148905 0.82800511E+01 0.80913168E+02 1.734156 1.625393 -0.860926 2.477881 0.999412 3.246091 8.683607 0.523847 1.196507 -0.730536 0.004599 0.030005 0.031045 0.043420 0.003543 -0.001790 0.009767 -0.010189 0.038538 -0.013660 -0.004165 0.017826 1.785929 1.556027 0.160004 0.047819 1.946098 0.422442 1.855661 0.000048 32 H 12.047578 13.653383 4.782459 0.124882 1.171736 0.88895056E+01 0.89275024E+02 1.804696 1.720139 -1.324313 2.257047 0.995188 3.557169 9.952893 0.488622 1.248191 -0.715970 0.010933 0.004738 -0.038049 0.039871 -0.001976 -0.004328 -0.004015 0.001395 0.036980 -0.009787 -0.004127 0.013914 1.828132 1.588917 0.171186 -0.258712 1.684928 0.056381 2.210552 0.000242 33 H 12.265978 7.906578 12.872943 0.111469 1.233035 0.91350404E+01 0.91169593E+02 1.788609 1.685173 -1.002084 2.399204 0.998130 3.357235 8.973170 0.526449 1.165762 -0.737877 -0.011042 0.026941 0.026907 0.039645 0.003444 0.000960 0.017026 -0.006431 -0.004003 -0.016124 -0.002864 0.018988 1.820367 1.769060 -0.140531 -0.292477 1.783501 0.433302 1.908539 0.000161 34 H 1.805613 8.105941 12.260486 0.107074 1.162285 0.80831714E+01 0.78759497E+02 1.756123 1.607487 -0.939773 2.428049 0.998163 3.404166 9.185866 0.524374 1.198793 -0.727925 0.020893 0.024327 0.019983 0.037784 0.002572 -0.003245 0.018203 0.009282 -0.005882 -0.021651 0.006204 0.015447 1.857696 2.030492 0.572662 0.290150 1.939527 0.384904 1.603070 -0.000034 35 H 2.677945 6.764768 10.595132 0.109587 1.115287 0.80014007E+01 0.78731222E+02 1.776744 1.650950 -1.250098 2.280822 0.995196 3.680523 10.391289 0.487295 1.277419 -0.707661 0.035844 0.001093 -0.010246 0.037296 0.001863 -0.004268 0.001641 0.016910 -0.016439 -0.008223 -0.004115 0.012338 1.849203 2.512028 0.256446 -0.179829 1.539728 0.093418 1.495852 0.000584 36 H 11.830447 4.919145 10.211401 0.134348 1.120374 0.82789291E+01 0.81913936E+02 1.774414 1.677545 -1.195682 2.325411 0.996367 3.489005 9.781792 0.485643 1.274692 -0.710161 -0.023623 -0.031685 -0.016282 0.042745 0.009040 0.006788 0.004726 -0.005042 -0.007408 -0.009702 -0.004660 0.014363 1.814361 1.953175 0.322560 0.054789 1.828878 0.321414 1.661030 0.000228 37 H 9.134725 3.565889 16.906843 0.112462 1.233776 0.91070216E+01 0.90878542E+02 1.793953 1.685204 -1.028808 2.387645 0.997938 3.362729 9.006167 0.524881 1.169392 -0.736830 0.022982 0.028473 0.012507 0.038670 0.011330 0.010058 0.006029 -0.002176 0.017303 -0.015011 -0.003585 0.018597 1.837077 1.685256 0.424563 0.148470 2.209943 0.113463 1.616032 0.000194 38 H 8.777920 1.924160 18.498476 0.116611 1.083252 0.74949231E+01 0.70531535E+02 1.588410 1.484956 -0.724978 2.535525 0.999866 3.032148 7.634213 0.589927 1.103295 -0.755094 0.016311 0.002352 0.035491 0.039131 0.012656 0.009367 -0.004639 -0.014774 0.028456 -0.022772 0.009791 0.012981 1.639595 1.448834 0.025346 0.331152 1.379286 0.088759 2.090667 -0.000008 39 H 7.494183 0.064944 17.971082 0.124173 1.148908 0.82800850E+01 0.80913664E+02 1.734167 1.625403 -0.860926 2.477881 0.999412 3.246099 8.683666 0.523842 1.196516 -0.730534 -0.004599 -0.030005 0.031045 0.043420 0.003543 0.001790 -0.009767 -0.010189 0.038538 -0.013661 -0.004165 0.017826 1.785941 1.556037 0.160007 -0.047820 1.946113 -0.422447 1.855673 0.000048 40 H 6.998972 1.449917 14.233959 0.124882 1.171724 0.88893585E+01 0.89272901E+02 1.804660 1.720107 -1.324310 2.257048 0.995188 3.557117 9.952611 0.488635 1.248165 -0.715976 -0.010933 -0.004738 -0.038049 0.039871 -0.001976 0.004329 0.004015 0.001396 0.036980 -0.009787 -0.004128 0.013914 1.828095 1.588887 0.171179 0.258704 1.684894 -0.056379 2.210505 0.000242 41 C 4.027710 1.322294 6.911882 0.631624 24.361655 0.24934010E+03 0.51538088E+04 7.801153 5.619369 -0.094372 2.029449 0.999381 21.998283 61.315265 0.623958 0.474913 -1.019311 -0.073577 -0.005148 -0.013799 0.075037 0.044675 -0.044551 -0.063071 -0.108487 0.081550 -0.089285 -0.029359 0.118644 9.632824 14.540138 -1.675409 3.052686 7.100240 1.807753 7.258093 0.001952 42 C 5.475248 1.154647 7.304686 -0.039435 40.448930 0.44347762E+03 0.10386849E+05 10.152381 6.940286 0.043050 2.013971 0.999364 27.411134 76.439201 0.642066 0.407300 -1.079507 0.050430 -0.000128 0.016299 0.052999 0.000279 0.000779 0.011016 -0.008007 -0.029961 -0.015058 0.000986 0.014072 13.153656 20.894824 -2.348072 4.422542 8.858394 2.735356 9.707750 0.001590 43 C 6.272664 0.198608 6.687125 -0.112806 33.622949 0.42871867E+03 0.10068172E+05 9.103941 6.955701 -0.014107 1.961966 0.999607 29.644920 85.849007 0.616293 0.423195 -1.057372 0.014664 0.008251 0.015618 0.022957 0.016419 0.000531 0.024711 -0.040685 0.031683 -0.033202 -0.006877 0.040078 10.481183 15.411034 -2.729915 1.518638 8.331631 2.465553 7.700883 -0.000103 44 C 7.612271 0.074006 7.061027 -0.094292 32.844591 0.41377380E+03 0.96234580E+04 8.938468 6.806759 0.087362 2.004065 0.999704 28.974926 83.278697 0.627175 0.419903 -1.060312 -0.020371 0.021831 0.005616 0.030383 -0.010745 -0.005368 0.032915 0.001846 -0.008424 -0.034475 -0.001284 0.035759 10.326784 14.020603 -2.252421 1.257329 8.651012 3.236369 8.308736 -0.000143 45 C 8.137956 0.885053 8.052300 -0.097799 33.908272 0.44241728E+03 0.10509811E+05 9.300102 7.173456 -0.160478 1.921558 0.999396 29.839330 87.941468 0.591136 0.436170 -1.045633 -0.020797 0.007368 -0.009632 0.024074 0.011405 0.002004 -0.026108 0.030039 -0.008378 -0.036814 0.012862 0.023952 10.594144 12.043550 -2.008389 0.632190 10.030713 4.657204 9.708169 0.000373 46 C 7.345619 1.845472 8.668727 -0.017520 39.685668 0.43451886E+03 0.10132618E+05 10.028945 6.890541 0.010708 2.008100 0.999325 27.138921 75.694928 0.641009 0.409760 -1.077098 -0.017773 -0.018355 -0.031687 0.040704 -0.008076 -0.000713 -0.002754 -0.000987 -0.017416 -0.007992 -0.003140 0.011132 12.686182 14.112880 0.042395 3.707684 10.944208 6.215564 13.001458 0.007226 47 C 6.013631 1.985027 8.288776 -0.121444 37.128158 0.45520612E+03 0.10892594E+05 9.884882 7.285056 -0.197487 1.905092 0.999319 30.265979 89.568746 0.585455 0.437209 -1.044852 0.011071 -0.006041 -0.018422 0.022325 -0.013016 -0.030380 -0.021065 -0.051993 0.011931 -0.052794 0.014849 0.037946 11.881478 16.566571 0.393005 5.203243 8.335706 3.472096 10.742158 0.002280 48 C 7.929714 2.695637 9.776065 0.563158 25.239283 0.26649888E+03 0.55803711E+04 7.893359 5.755790 -0.024607 2.041081 0.999624 22.554679 62.520810 0.627470 0.466171 -1.027822 0.001242 0.044803 0.037936 0.058719 0.029261 -0.053463 -0.066123 -0.025874 0.032439 -0.067633 -0.036262 0.103895 9.537954 8.864566 0.171280 2.565227 9.320933 4.928388 10.428363 0.000393 49 C 1.977032 3.798178 4.524811 0.633169 24.013905 0.24862511E+03 0.51312116E+04 7.714412 5.602285 -0.081959 2.034804 0.999425 21.896219 60.824271 0.626923 0.473387 -1.020952 0.028514 -0.046121 0.049969 0.073737 0.055300 0.038837 0.044284 0.117786 -0.135485 -0.085831 -0.034546 0.120377 9.499946 5.712486 -2.397306 -0.549385 11.710913 -4.097030 11.076439 0.001943 50 C 2.284316 4.739265 2.211840 -0.101088 31.839537 0.42058384E+03 0.98242761E+04 8.767596 6.890427 0.039105 1.982934 0.999728 29.255888 84.336514 0.619423 0.423322 -1.057903 -0.007822 0.024400 0.004585 0.026031 -0.012499 -0.009345 0.021327 0.015635 -0.052093 -0.031462 0.000135 0.031328 9.853166 6.421717 -1.921810 -1.491812 11.096250 -2.873020 12.041530 0.000157 51 C 2.065916 5.717354 1.255348 -0.086858 30.173676 0.39161604E+03 0.89497607E+04 8.370388 6.586882 0.273057 2.072991 0.999759 28.023052 78.859899 0.645096 0.415461 -1.067161 -0.000339 0.009112 0.025067 0.026674 -0.010973 -0.020451 -0.004014 -0.014701 0.051640 -0.030356 0.003350 0.027006 9.389505 6.978178 -2.460095 -1.547543 10.918866 -1.384798 10.271471 -0.000077 52 C 1.300244 6.833035 1.574431 -0.079158 30.797244 0.40910612E+03 0.94923074E+04 8.625042 6.834734 0.064788 2.005525 0.999637 28.581289 82.172889 0.616498 0.428192 -1.054658 0.011830 -0.012590 0.015780 0.023398 0.019539 0.012957 -0.023252 0.011192 0.003583 -0.038526 0.016179 0.022347 9.644677 8.432270 -3.479842 -2.281671 10.819264 -0.207440 9.682495 0.000201 53 C 0.765925 6.978178 2.849438 -0.035364 39.066189 0.43629432E+03 0.10165337E+05 9.896745 6.875162 0.119189 2.042466 0.999329 27.074270 75.021901 0.647063 0.406273 -1.081425 0.033232 -0.034650 -0.008016 0.048675 0.005568 0.001909 -0.001930 -0.008475 0.032380 -0.012675 0.001521 0.011154 12.711462 11.128680 -7.234466 -1.673740 16.350441 -1.499754 10.655265 0.000062 54 C 0.999309 6.002807 3.813491 -0.120702 36.103921 0.44697238E+03 0.10631943E+05 9.643220 7.167363 -0.173920 1.909677 0.999386 30.142580 88.531085 0.597455 0.430992 -1.050072 0.016141 -0.001891 -0.015315 0.022331 0.038070 0.006468 0.023326 0.044074 0.042082 -0.055357 0.008441 0.046917 11.703812 8.339143 -5.416385 0.131575 16.319488 -3.799943 10.452804 0.000372 55 C 1.758631 4.875194 3.494787 -0.038304 39.433082 0.43875594E+03 0.10236044E+05 9.955080 6.886752 0.068682 2.025038 0.999290 27.174343 75.323442 0.647679 0.405357 -1.082145 -0.008300 0.041250 -0.027257 0.050134 -0.006733 -0.003212 0.005818 0.012936 0.001467 -0.011202 -0.000515 0.011717 12.848184 7.547528 -3.898888 -0.567668 16.553090 -6.025649 14.443933 0.000104 56 C 12.551169 8.144606 3.160015 0.626585 23.811231 0.24896498E+03 0.51365391E+04 7.650812 5.595377 -0.103879 2.025939 0.999372 21.926588 60.765524 0.629538 0.471576 -1.022616 -0.028237 0.061023 0.027157 0.072517 0.090836 0.044123 0.024292 0.033661 -0.060629 -0.084070 -0.035919 0.119989 9.346775 8.698271 -5.199721 -1.190470 11.173799 -0.416710 8.168254 0.001801 57 C 2.321140 13.781006 16.363382 0.631624 24.361891 0.24934295E+03 0.51538837E+04 7.801221 5.619415 -0.094406 2.029436 0.999381 21.998369 61.315657 0.623953 0.474916 -1.019309 0.073577 0.005150 -0.013798 0.075037 0.044675 0.044552 0.063070 -0.108489 0.081542 -0.089286 -0.029358 0.118644 9.632910 14.540289 -1.675440 -3.052697 7.100311 -1.807764 7.258129 0.001951 58 C 0.873602 13.948653 16.756186 -0.039435 40.449030 0.44347917E+03 0.10386900E+05 10.152414 6.940310 0.043045 2.013969 0.999364 27.411188 76.439552 0.642063 0.407301 -1.079506 -0.050430 0.000128 0.016298 0.052999 0.000279 -0.000779 -0.011017 -0.008007 -0.029963 -0.015059 0.000987 0.014073 13.153690 20.894889 -2.348119 -4.422500 8.858434 -2.735356 9.707748 0.001589 59 C 0.076186 14.904692 16.138625 -0.112806 33.622941 0.42871921E+03 0.10068184E+05 9.103938 6.955709 -0.014110 1.961965 0.999607 29.644903 85.848850 0.616292 0.423196 -1.057373 -0.014664 -0.008251 0.015617 0.022956 0.016418 -0.000532 -0.024712 -0.040683 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0.068680 2.025037 0.999290 27.174344 75.323452 0.647679 0.405357 -1.082145 -0.008300 -0.041250 0.027257 0.050134 0.006733 0.003212 0.005818 0.012936 0.001467 -0.011202 -0.000515 0.011717 12.848161 7.547513 3.898857 0.567672 16.553012 -6.025646 14.443957 0.000104 104 C 6.202319 14.510344 15.742985 0.626585 23.811256 0.24896535E+03 0.51365486E+04 7.650818 5.595382 -0.103884 2.025938 0.999372 21.926598 60.765560 0.629538 0.471576 -1.022616 -0.028237 -0.061023 -0.027157 0.072517 -0.090836 -0.044123 0.024292 0.033660 -0.060628 -0.084070 -0.035919 0.119989 9.346778 8.698273 5.199720 1.190469 11.173796 -0.416711 8.168265 0.001800 105 O 3.534405 0.537980 6.066729 -0.610013 35.490291 0.53362335E+03 0.12832046E+05 8.566765 7.120379 0.360780 2.141980 0.998271 28.647888 75.853924 0.714895 0.356289 -1.138663 0.005202 0.008256 0.067835 0.068533 0.061159 0.010457 -0.027019 -0.062980 0.096135 -0.089252 0.025465 0.063787 9.688882 11.130146 1.638007 4.839394 7.566862 2.374899 10.369638 0.000780 106 O 3.424697 2.253714 7.504869 -0.515758 33.273554 0.46825403E+03 0.10866411E+05 8.176857 6.635290 0.355513 2.182154 0.997459 26.464033 68.182180 0.748569 0.352590 -1.144977 0.021965 -0.003465 0.003714 0.022545 -0.008345 -0.044255 -0.017923 -0.049896 -0.009633 -0.062225 0.022420 0.039805 9.445161 13.174089 -4.857532 -0.405257 8.933643 1.460809 6.227750 0.000284 107 O 7.187152 3.642614 10.210077 -0.544096 33.486916 0.45413863E+03 0.10446170E+05 8.187911 6.479857 0.583421 2.246845 0.998262 26.725801 68.289340 0.768005 0.346716 -1.151154 0.010032 -0.022067 -0.014294 0.028140 -0.028322 -0.027168 0.031088 -0.052450 -0.028615 -0.043466 -0.021228 0.064694 9.625253 6.893438 -1.166411 0.037108 11.541170 5.597006 10.441153 0.037499 108 O 9.050921 2.449302 10.203083 -0.477761 25.080793 0.37094465E+03 0.81144882E+04 6.620008 5.828778 0.867305 2.332433 0.999623 25.999928 64.861425 0.815224 0.343461 -1.153464 -0.015304 0.014636 -0.018143 0.027886 0.013105 -0.002872 -0.034987 0.041340 -0.035175 -0.049045 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0.10866588E+05 8.176949 6.635348 0.355504 2.182151 0.997459 26.464105 68.182607 0.748563 0.352591 -1.144975 -0.021965 0.003464 0.003714 0.022545 -0.008345 0.044255 0.017922 -0.049898 -0.009641 -0.062225 0.022421 0.039804 9.445291 13.174341 -4.857629 0.405242 8.933741 -1.460792 6.227792 0.000283 115 O 11.859398 11.460686 0.758577 -0.544097 33.487150 0.45414221E+03 0.10446276E+05 8.187964 6.479895 0.583420 2.246845 0.998262 26.725816 68.289528 0.768000 0.346717 -1.151152 -0.010031 0.022066 -0.014294 0.028140 -0.028324 0.027166 -0.031088 -0.052447 -0.028618 -0.043464 -0.021231 0.064695 9.625320 6.893480 -1.166414 -0.037112 11.541255 -5.597051 10.441225 0.037498 116 O 9.995629 12.653998 0.751583 -0.477761 25.080770 0.37094421E+03 0.81144779E+04 6.620017 5.828785 0.867295 2.332430 0.999623 25.999842 64.861251 0.815221 0.343462 -1.153463 0.015305 -0.014636 -0.018144 0.027887 0.013103 0.002873 0.034979 0.041330 -0.035174 -0.049034 0.013101 0.035933 7.097214 9.388565 -0.360331 -2.027924 5.484801 -0.809284 6.418275 0.138643 117 O 3.653890 12.285175 13.672729 -0.607594 35.203694 0.53216985E+03 0.12778209E+05 8.508152 7.101213 0.371635 2.146600 0.998311 28.532836 75.297763 0.717861 0.355342 -1.140328 -0.008935 -0.059607 0.033025 0.068728 0.004682 -0.034206 -0.031214 0.037657 -0.231550 -0.093030 0.024202 0.068828 9.628223 7.294293 -3.588313 0.036390 14.815037 1.461265 6.775340 0.000165 118 O 4.950071 11.117539 15.084972 -0.521681 32.043804 0.46149863E+03 0.10666872E+05 7.951711 6.573068 0.417119 2.201168 0.997454 26.483659 68.014368 0.754818 0.351073 -1.146634 -0.003145 -0.006929 -0.014115 0.016035 0.034022 0.012511 -0.016826 0.075719 0.078446 -0.068304 0.027502 0.040802 9.082806 5.567213 -0.261708 1.703433 7.322033 2.971515 14.359172 0.000188 119 O 6.938785 6.830165 13.763841 -0.601083 32.743520 0.50545144E+03 0.11981654E+05 8.051393 6.903838 0.408312 2.160284 0.998529 28.282580 74.164948 0.730694 0.353617 -1.141688 -0.056696 -0.023399 -0.032073 0.069214 0.058360 0.005403 -0.045289 0.053817 0.042728 -0.088276 0.021379 0.066896 8.754735 9.089121 -2.534235 3.258839 7.146345 -1.586815 10.028739 -0.000225 120 O 6.742860 6.199301 11.630827 -0.518069 32.650410 0.45148693E+03 0.10365569E+05 8.052468 6.477707 0.484243 2.225274 0.997841 26.270138 66.968457 0.765472 0.348521 -1.150150 -0.014734 0.002098 0.005033 0.015711 0.028786 -0.045284 0.037007 -0.025171 -0.018366 -0.076586 0.032281 0.044306 9.521159 8.279487 -4.569221 -1.416900 12.422880 3.467997 7.861111 0.000183 121 O 9.163295 8.089630 3.384771 -0.610025 35.488688 0.53359596E+03 0.12831189E+05 8.566413 7.120118 0.360881 2.142010 0.998272 28.647662 75.852105 0.714922 0.356281 -1.138672 -0.005208 0.008252 -0.067839 0.068538 -0.061158 0.010453 0.027012 -0.062983 0.096150 -0.089252 0.025469 0.063782 9.688448 11.129581 -1.637955 4.839098 7.566595 -2.374817 10.369167 0.000782 122 O 9.273003 9.805364 1.946631 -0.515758 33.273839 0.46825789E+03 0.10866527E+05 8.176918 6.635327 0.355504 2.182151 0.997459 26.464090 68.182482 0.748565 0.352591 -1.144976 -0.021965 -0.003465 -0.003714 0.022545 0.008344 -0.044255 0.017923 -0.049897 -0.009637 -0.062225 0.022420 0.039805 9.445252 13.174269 4.857604 -0.405246 8.933713 -1.460793 6.227772 0.000286 123 O 5.510548 11.194264 18.144423 -0.544096 33.487077 0.45414107E+03 0.10446244E+05 8.187957 6.479890 0.583418 2.246845 0.998262 26.725769 68.289401 0.767999 0.346718 -1.151152 -0.010029 -0.022067 0.014295 0.028140 0.028325 -0.027164 -0.031088 -0.052441 -0.028624 -0.043460 -0.021234 0.064694 9.625310 6.893476 1.166416 0.037110 11.541244 -5.597042 10.441210 0.037500 124 O 3.646779 10.000952 18.151417 -0.477757 25.080671 0.37094233E+03 0.81144294E+04 6.620020 5.828788 0.867281 2.332428 0.999623 25.999682 64.860901 0.815217 0.343464 -1.153461 0.015307 0.014635 0.018146 0.027888 -0.013099 -0.002874 0.034966 0.041316 -0.035173 -0.049017 0.013093 0.035924 7.097217 9.388567 0.360330 2.027925 5.484805 -0.809286 6.418279 0.138650 125 O 10.002740 10.369775 5.230271 -0.607593 35.204076 0.53217634E+03 0.12778411E+05 8.508234 7.101272 0.371614 2.146594 0.998311 28.532906 75.298210 0.717855 0.355343 -1.140326 -0.008934 0.059606 -0.033025 0.068727 -0.004683 0.034206 -0.031213 0.037657 -0.231553 -0.093030 0.024202 0.068828 9.628327 7.294358 3.588356 -0.036389 14.815222 1.461292 6.775400 0.000164 126 O 11.298921 11.537411 3.818028 -0.521680 32.043898 0.46150043E+03 0.10666925E+05 7.951732 6.573086 0.417119 2.201168 0.997454 26.483672 68.014467 0.754816 0.351073 -1.146634 -0.003145 0.006928 0.014115 0.016035 -0.034023 -0.012511 -0.016826 0.075719 0.078446 -0.068304 0.027502 0.040802 9.082826 5.567226 0.261714 -1.703435 7.322057 2.971518 14.359193 0.000188 127 O 0.589935 0.721485 5.139159 -0.601075 32.744349 0.50546642E+03 0.11982116E+05 8.051582 6.903984 0.408242 2.160263 0.998529 28.282694 74.165934 0.730679 0.353621 -1.141683 -0.056690 0.023401 0.032073 0.069210 -0.058358 -0.005401 -0.045293 0.053822 0.042718 -0.088276 0.021377 0.066899 8.754957 9.089393 2.534341 -3.258944 7.146529 -1.586869 10.028950 -0.000228 128 O 0.394010 1.352349 7.272173 -0.518068 32.650260 0.45148500E+03 0.10365511E+05 8.052435 6.477689 0.484250 2.225276 0.997841 26.270108 66.968299 0.765474 0.348520 -1.150151 -0.014734 -0.002098 -0.005033 0.015711 -0.028786 0.045283 0.037007 -0.025171 -0.018367 -0.076586 0.032281 0.044306 9.521110 8.279435 4.569177 1.416883 12.422804 3.467983 7.861093 0.000184 129 O 9.883255 7.013670 12.836271 -0.610022 35.489206 0.53360482E+03 0.12831466E+05 8.566525 7.120201 0.360850 2.142001 0.998271 28.647743 75.852703 0.714913 0.356284 -1.138669 0.005206 -0.008253 -0.067838 0.068536 -0.061159 -0.010454 -0.027014 -0.062983 0.096145 -0.089252 0.025468 0.063784 9.688587 11.129760 -1.637971 -4.839193 7.566678 2.374843 10.369323 0.000783 130 O 9.773547 5.297936 11.398131 -0.515758 33.273733 0.46825647E+03 0.10866484E+05 8.176895 6.635313 0.355507 2.182152 0.997459 26.464072 68.182381 0.748567 0.352590 -1.144976 0.021965 0.003465 -0.003714 0.022545 0.008344 0.044255 -0.017923 -0.049897 -0.009636 -0.062225 0.022420 0.039805 9.445216 13.174201 4.857575 0.405251 8.933683 1.460799 6.227765 0.000285 131 O 0.838302 3.909036 8.692923 -0.544098 33.486969 0.45413937E+03 0.10446191E+05 8.187920 6.479861 0.583419 2.246844 0.998262 26.725827 68.289417 0.768004 0.346716 -1.151154 0.010033 0.022066 0.014293 0.028140 0.028321 0.027169 0.031087 -0.052452 -0.028613 -0.043468 -0.021227 0.064694 9.625266 6.893442 1.166409 -0.037110 11.541186 5.597020 10.441171 0.037498 132 O 2.702071 5.102348 8.699917 -0.477765 25.080848 0.37094572E+03 0.81145167E+04 6.620012 5.828782 0.867305 2.332432 0.999623 25.999991 64.861579 0.815225 0.343460 -1.153465 -0.015303 -0.014636 0.018143 0.027885 -0.013106 0.002872 -0.034992 0.041345 -0.035176 -0.049052 0.013109 0.035943 7.097207 9.388549 0.360329 -2.027923 5.484797 0.809288 6.418274 0.138642 133 O 9.043810 4.733525 14.681771 -0.607590 35.204617 0.53218582E+03 0.12778706E+05 8.508351 7.101360 0.371581 2.146584 0.998311 28.532997 75.298852 0.717846 0.355346 -1.140323 0.008934 -0.059604 -0.033027 0.068726 -0.004684 -0.034207 0.031210 0.037658 -0.231557 -0.093030 0.024200 0.068829 9.628469 7.294441 3.588404 0.036382 14.815465 -1.461346 6.775501 0.000165 134 O 7.747629 3.565889 13.269528 -0.521680 32.043649 0.46149629E+03 0.10666802E+05 7.951677 6.573046 0.417123 2.201170 0.997454 26.483627 68.014194 0.754821 0.351072 -1.146635 0.003145 -0.006928 0.014115 0.016035 -0.034022 0.012511 0.016827 0.075719 0.078445 -0.068304 0.027502 0.040802 9.082759 5.567193 0.261709 1.703435 7.321990 -2.971471 14.359094 0.000187 135 O 5.758915 14.381815 14.590659 -0.601088 32.742818 0.50543865E+03 0.11981262E+05 8.051238 6.903717 0.408363 2.160300 0.998529 28.282452 74.164065 0.730707 0.353613 -1.141692 0.056700 -0.023398 0.032073 0.069217 -0.058362 0.005405 0.045286 0.053813 0.042735 -0.088276 0.021381 0.066894 8.754553 9.088901 2.534150 3.258753 7.146198 1.586771 10.028562 -0.000227 136 O 5.954840 13.750951 16.723673 -0.518069 32.650598 0.45148947E+03 0.10365644E+05 8.052508 6.477732 0.484238 2.225272 0.997841 26.270171 66.968640 0.765469 0.348521 -1.150149 0.014735 0.002098 -0.005033 0.015711 -0.028786 -0.045283 -0.037007 -0.025171 -0.018366 -0.076587 0.032281 0.044306 9.521221 8.279547 4.569273 -1.416917 12.422976 -3.468015 7.861138 0.000183 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.411098 The total net atomic charge of the unit cell is 0.000005 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= 321060 The rms potential error without charges in kcal/mol is= 6.66352 The rms potential error with partial charges in kcal/mol is= 0.91928 The RRMSE value at monopole order= 0.13796 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.91793 The RRMSE value at monopole order with cloud penetration is= 0.13775 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.44355 The RRMSE value at dipole order= 0.06656 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.43368 The RRMSE value at dipole order with cloud penetration= 0.06508 ****************************************************** 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.