164 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.521000 0.000000 0.000000 }, { 0.000000 14.008000 0.000000 }, { 0.000000 -1.826132 15.594443 }] Zn 1.096799 0.946132 15.330585 0.853806 Zn 1.101408 5.663802 0.032748 0.831275 Zn 6.857299 11.235736 0.263858 0.853806 Zn 6.861908 8.344198 -0.032748 0.831275 H 4.687895 2.243198 2.364118 0.106355 H 5.993224 1.944158 4.283793 0.115355 H 4.481669 5.365804 5.843238 0.108947 H 3.177492 5.664843 3.923562 0.115213 H 9.175324 3.249742 7.728606 0.129088 H 4.598031 3.005869 7.538354 0.107772 H 9.337770 4.615602 9.928982 0.108497 H 10.674206 4.373880 11.945343 0.124693 H 8.807804 0.875088 12.587834 0.104135 H 7.603860 1.069495 10.688431 0.108662 H 9.235234 1.701142 5.114977 0.108536 H 10.352771 2.000126 3.279511 0.101520 H 8.890756 5.662037 2.906804 0.113545 H 7.598099 5.254346 4.845193 0.118062 H 4.244336 1.237150 9.507932 0.115744 H 3.308831 0.823004 11.477510 0.099151 H 4.659092 4.368399 12.901283 0.102215 H 6.148758 4.332721 11.184335 0.118927 H 3.134864 6.143680 15.457212 0.111796 H 3.085324 9.988890 0.444442 0.105618 H 10.569365 10.351667 -0.021832 0.159038 H 10.746789 7.874770 0.327483 0.090317 H 3.053065 10.161887 15.164036 0.149793 H 2.891771 -1.202665 14.481000 0.118368 H 10.967992 0.475030 0.584792 0.053341 H 10.841261 12.172660 1.150870 0.164634 H 10.448395 9.938670 13.230325 0.106356 H 0.232724 10.237710 11.310650 0.115355 H 10.242169 6.816064 9.751205 0.108946 H 8.937992 6.517025 11.670881 0.115213 H 3.414824 8.932126 7.865837 0.129088 H 10.358531 9.175999 8.056089 0.107772 H 3.577270 7.566266 5.665461 0.108496 H 4.913706 7.807988 3.649100 0.124693 H 3.047304 11.306780 3.006609 0.104135 H 1.843360 11.112373 4.906012 0.108663 H 3.474734 10.480726 10.479466 0.108537 H 4.592271 10.181742 12.314932 0.101520 H 3.130256 6.519831 12.687639 0.113545 H 1.837599 6.927522 10.749250 0.118062 H 10.004836 10.944718 6.086511 0.115745 H 9.069331 11.358864 4.116933 0.099152 H 10.419592 7.813469 2.693160 0.102214 H 0.388258 7.849147 4.410108 0.118926 H 8.895364 6.038188 0.137231 0.111795 H 8.845824 2.192978 15.150001 0.105618 H 4.808865 3.656333 0.021832 0.159038 H 4.986289 4.307098 15.266960 0.090317 H 8.813565 2.019981 0.430407 0.149793 H 8.652271 13.384533 1.113443 0.118368 H 5.207492 11.706838 15.009651 0.053341 H 5.080761 0.009208 14.443573 0.164634 C 2.765040 4.176325 1.777767 0.573759 C 3.809995 3.981507 2.962944 -0.024222 C 4.646419 2.876283 3.070546 -0.103433 C 5.421783 2.699368 4.210500 -0.159856 C 5.359569 3.626093 5.244411 0.079261 C 4.524297 4.731318 5.136810 -0.154773 C 3.748933 4.909634 3.996856 -0.113941 C 6.129172 3.178403 6.471694 0.043533 C 7.477129 3.479876 6.409316 0.009316 C 8.225994 3.190053 7.688060 -0.210544 C 7.488650 2.818609 8.826455 0.004198 C 6.048525 3.093291 8.873238 0.029745 C 5.541601 3.088946 7.594494 -0.176849 C 8.375767 2.847318 10.136388 0.073101 C 9.262884 3.843735 10.479466 -0.156733 C 10.069354 3.690941 11.664643 -0.100859 C 9.931102 2.565470 12.304016 -0.036470 C 8.951817 1.619606 12.007721 -0.102666 C 8.225994 1.745609 10.931705 -0.142186 C 8.433372 3.496242 5.192950 0.117169 C 9.205279 2.546102 4.693927 -0.139358 C 9.908060 2.750675 3.664694 -0.079358 C 10.069354 3.898684 3.072105 -0.026184 C 9.020943 4.879267 3.430777 -0.095924 C 8.249036 4.621713 4.553577 -0.153051 C 5.345744 2.684701 10.089605 0.113353 C 4.447106 1.811951 10.245549 -0.144450 C 3.778888 1.638446 11.368349 -0.088393 C 3.675199 2.688514 12.569121 -0.046499 C 4.596879 3.645912 12.288421 -0.083629 C 5.460954 3.673859 11.212405 -0.145293 C 2.315721 8.415338 0.029629 0.092109 C 2.269637 9.573566 0.187133 -0.167752 C 1.163621 10.431760 0.035867 0.096199 C 11.394269 9.870709 0.042105 -0.185760 C 0.023042 8.370705 0.171539 0.130426 C 0.979285 11.932990 0.015594 0.123632 C 2.258116 10.668981 15.235771 -0.229252 C 2.188990 -1.663560 14.923882 0.049874 C 0.207378 -0.022515 0.311889 0.106596 C 0.011521 12.562171 0.623778 -0.154883 C 2.834166 2.559459 13.551571 0.549421 C 10.795177 4.074617 1.808955 0.568914 C 10.898866 2.366398 13.645138 0.640194 C 8.525540 8.005543 13.816676 0.573759 C 9.570495 8.200361 12.631499 -0.024223 C 10.406919 9.305585 12.523897 -0.103433 C 11.182283 9.482500 11.383943 -0.159856 C 11.120069 8.555775 10.350032 0.079261 C 10.284797 7.450550 10.457633 -0.154772 C 9.509433 7.272234 11.597587 -0.113941 C 0.368672 9.003465 9.122749 0.043533 C 1.716629 8.701992 9.185127 0.009316 C 2.465494 8.991815 7.906383 -0.210544 C 1.728150 9.363259 6.767988 0.004198 C 0.288025 9.088577 6.721205 0.029745 C 11.302101 9.092922 7.999949 -0.176849 C 2.615267 9.334550 5.458055 0.073101 C 3.502384 8.338133 5.114977 -0.156733 C 4.308854 8.490927 3.929800 -0.100859 C 4.170602 9.616398 3.290427 -0.036470 C 3.191317 10.562262 3.586722 -0.102666 C 2.465494 10.436259 4.662738 -0.142186 C 2.672872 8.685626 10.401493 0.117170 C 3.444779 9.635766 10.900516 -0.139359 C 4.147560 9.431193 11.929749 -0.079358 C 4.308854 8.283184 12.522338 -0.026184 C 3.260443 7.302601 12.163666 -0.095924 C 2.488536 7.560155 11.040866 -0.153051 C 11.106244 9.497167 5.504838 0.113353 C 10.207606 10.369917 5.348894 -0.144450 C 9.539388 10.543422 4.226094 -0.088393 C 9.435699 9.493354 3.025322 -0.046499 C 10.357379 8.535956 3.306022 -0.083629 C 11.221454 8.508009 4.382038 -0.145293 C 8.076221 5.592662 -0.029629 0.092109 C 8.030137 2.608302 15.407310 -0.167752 C 6.924121 3.576240 -0.035867 0.096199 C 5.633769 2.311159 15.552338 -0.185761 C 5.783542 3.811163 15.422904 0.130426 C 6.739785 2.075010 -0.015594 0.123632 C 8.018616 1.512887 0.358672 -0.229253 C 7.949490 13.845428 0.670561 0.049873 C 5.967878 -1.803617 15.282554 0.106596 C 5.772021 -0.380303 14.970665 -0.154883 C 8.594666 9.622409 2.042872 0.549421 C 5.034677 8.107251 13.785488 0.568914 C 5.138366 9.815469 1.949305 0.640194 N 1.117537 7.691677 0.096686 -0.203720 N 1.082974 -1.025376 15.371442 -0.164202 N 6.878037 4.490191 15.497757 -0.203720 N 6.843474 13.207244 0.223001 -0.164201 O 2.638309 5.235667 1.344241 -0.448825 O 2.639461 3.003504 1.051065 -0.627046 O 2.672872 3.587514 14.342209 -0.520401 O 2.693610 1.277579 14.091139 -0.591965 O 11.419615 3.131726 1.331765 -0.545092 O 11.359706 5.278315 1.578158 -0.590094 O 11.328599 3.446810 14.108293 -0.628458 O 11.329751 1.404671 13.843187 -0.503079 O 8.398809 6.946201 14.250202 -0.448825 O 8.399961 9.178364 14.543378 -0.627046 O 8.433372 8.594354 1.252234 -0.520401 O 8.454110 10.904289 1.503304 -0.591965 O 5.659115 9.050142 14.262678 -0.545092 O 5.599206 6.903553 14.016285 -0.590094 O 5.568099 8.735058 1.486150 -0.628458 O 5.569251 10.777197 1.751256 -0.503079 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 1.096799 0.946132 15.330585 0.853806 102.618646 0.19115630E+04 0.61343697E+05 18.347963 14.682433 0.222949 1.927754 0.996487 47.287424 130.952672 0.451322 0.422901 -1.124616 0.014630 -0.016137 0.005905 0.022568 -0.026421 -0.010345 -0.011006 0.141557 0.087765 -0.091511 0.028520 0.062991 23.208779 24.450065 0.067353 -0.600627 26.260361 -1.353576 18.915912 -0.000004 2 Zn 1.101408 5.663802 0.032748 0.831275 98.987380 0.19354148E+04 0.62271388E+05 18.135070 14.953185 0.221826 1.918509 0.996861 47.819984 132.387911 0.439407 0.433236 -1.118397 0.002329 0.014587 0.004774 0.015524 -0.012188 0.004053 -0.018771 0.165969 0.147339 -0.110560 0.048556 0.062004 22.284899 23.816396 -0.641301 -1.253717 23.289846 -0.471106 19.748455 -0.000002 3 Zn 6.857299 11.235736 0.263858 0.853806 102.618640 0.19115630E+04 0.61343696E+05 18.347963 14.682434 0.222949 1.927754 0.996487 47.287424 130.952675 0.451322 0.422901 -1.124616 0.014630 0.016137 -0.005905 0.022568 0.026421 0.010345 -0.011006 0.141557 0.087765 -0.091511 0.028520 0.062991 23.208779 24.450065 -0.067353 0.600628 26.260361 -1.353576 18.915911 -0.000004 4 Zn 6.861908 8.344198 -0.032748 0.831275 98.987385 0.19354148E+04 0.62271388E+05 18.135071 14.953185 0.221826 1.918509 0.996861 47.819984 132.387912 0.439407 0.433236 -1.118397 0.002329 -0.014587 -0.004774 0.015524 0.012187 -0.004053 -0.018771 0.165969 0.147339 -0.110560 0.048556 0.062004 22.284900 23.816397 0.641301 1.253716 23.289847 -0.471105 19.748456 -0.000002 5 H 4.687895 2.243198 2.364118 0.106355 1.249410 0.94814709E+01 0.97406933E+02 1.930146 1.810279 -1.255918 2.275435 0.994374 3.799356 10.985889 0.459987 1.296124 -0.704598 0.000720 -0.027696 -0.026267 0.038177 -0.010833 0.003371 0.005297 -0.020458 0.003106 -0.016950 0.001639 0.015311 1.992064 1.609915 -0.068891 0.031965 2.008425 0.550290 2.357851 -0.000003 6 H 5.993224 1.944158 4.283793 0.115355 1.257404 0.97966504E+01 0.10012068E+03 1.861328 1.785081 -1.019945 2.391779 0.997740 3.465245 9.565757 0.491350 1.219746 -0.725027 0.019683 -0.030383 -0.000288 0.036202 -0.011343 0.007132 0.005981 -0.015781 0.002427 -0.018524 0.004715 0.013810 1.874828 1.902086 -0.450688 0.125721 2.060103 0.003250 1.662294 -0.000006 7 H 4.481669 5.365804 5.843238 0.108947 1.179328 0.88661377E+01 0.88474341E+02 1.778566 1.692162 -0.966941 2.409806 0.998110 3.475204 9.513217 0.506807 1.211102 -0.725527 0.000248 0.025738 0.025713 0.036382 -0.008239 0.008649 0.008698 -0.008029 0.014580 -0.017941 0.005687 0.012254 1.782228 1.443515 -0.164021 0.028483 1.912168 0.376545 1.991000 -0.000001 8 H 3.177492 5.664843 3.923562 0.115213 1.160754 0.85556897E+01 0.85416960E+02 1.817470 1.703587 -1.231958 2.292525 0.994765 3.630146 10.249170 0.482294 1.272052 -0.709981 -0.023059 0.030286 -0.004472 0.038327 -0.011186 0.005981 0.003354 0.002410 -0.009494 -0.013728 0.000558 0.013170 1.866760 1.849273 -0.529625 0.144025 2.200272 -0.017961 1.550733 -0.000001 9 H 9.175324 3.249742 7.728606 0.129088 1.272557 0.10072525E+02 0.10372790E+03 1.878903 1.812296 -1.186449 2.323229 0.996042 3.492356 9.698976 0.486404 1.222789 -0.724082 0.041000 0.004205 0.002969 0.041322 0.002650 -0.001691 -0.007654 0.023222 -0.013446 -0.015007 0.000472 0.014535 1.869947 2.271985 0.066001 0.035678 1.416705 0.005063 1.921151 -0.000004 10 H 4.598031 3.005869 7.538354 0.107772 1.304775 0.10347641E+02 0.10704448E+03 1.895434 1.821861 -1.050757 2.371178 0.997194 3.544798 9.795934 0.492224 1.202875 -0.728669 -0.030454 -0.005105 -0.003681 0.031098 0.004621 -0.001430 0.003043 0.023953 0.009112 -0.014945 0.003536 0.011409 1.890739 2.311029 0.072785 0.001251 1.434807 -0.117048 1.926380 -0.000003 11 H 9.337770 4.615602 9.928982 0.108497 1.140261 0.84686942E+01 0.84080839E+02 1.771648 1.676977 -1.085623 2.354537 0.996195 3.608313 10.060554 0.495400 1.245286 -0.715904 0.001539 0.031414 -0.020326 0.037448 0.004919 0.008046 -0.008347 -0.012791 -0.000023 -0.015496 0.003340 0.012156 1.782575 1.433146 0.181836 0.038741 2.111108 -0.335413 1.803472 -0.000001 12 H 10.674206 4.373880 11.945343 0.124693 1.139160 0.83606715E+01 0.82971947E+02 1.798561 1.688945 -1.127052 2.345941 0.996416 3.532317 9.936029 0.482386 1.279444 -0.709109 0.025309 0.028852 0.015827 0.041514 0.011974 0.007247 -0.000167 -0.000841 -0.022245 -0.013587 -0.003151 0.016738 1.844655 1.891198 0.465417 0.287971 2.034718 0.141993 1.608048 -0.000002 13 H 8.807804 0.875088 12.587834 0.104135 1.219500 0.90329358E+01 0.90573003E+02 1.824396 1.711093 -0.898152 2.441207 0.998265 3.486691 9.572184 0.502558 1.215485 -0.724767 -0.011159 -0.028888 0.018402 0.036024 0.013124 0.006702 -0.007778 -0.008001 -0.000752 -0.018992 0.004680 0.014312 1.871522 1.504578 0.099931 -0.023441 2.080260 -0.550310 2.029726 -0.000003 14 H 7.603860 1.069495 10.688431 0.108662 1.294480 0.99479077E+01 0.10164415E+03 1.868844 1.776057 -1.009596 2.392062 0.997723 3.445553 9.385355 0.504130 1.189086 -0.732617 -0.020318 -0.028462 -0.006456 0.035561 0.012875 0.007079 -0.005079 -0.016056 0.000517 -0.019143 0.003975 0.015168 1.881800 2.002352 0.430619 0.274385 1.971815 0.130012 1.671232 -0.000006 15 H 9.235234 1.701142 5.114977 0.108536 1.194525 0.87041716E+01 0.85478536E+02 1.722649 1.622758 -0.862871 2.457495 0.999075 3.278654 8.578122 0.549750 1.134518 -0.745929 0.004835 -0.028432 0.012015 0.031243 -0.008248 -0.010475 -0.004565 -0.020761 -0.006202 -0.019627 0.005271 0.014356 1.733732 1.385831 -0.057020 -0.078796 2.111468 -0.383416 1.703898 -0.000006 16 H 10.352771 2.000126 3.279511 0.101520 1.245545 0.91540497E+01 0.91805442E+02 1.831007 1.705655 -0.962553 2.406551 0.998418 3.462620 9.410228 0.512449 1.191792 -0.730628 0.013034 -0.027986 -0.012555 0.033328 -0.003170 -0.006957 -0.000518 -0.022685 -0.024173 -0.014871 -0.000944 0.015815 1.896287 1.768400 -0.419708 -0.373971 2.102142 0.376503 1.818320 -0.000004 17 H 8.890756 5.662037 2.906804 0.113545 1.046904 0.76899792E+01 0.75503848E+02 1.761249 1.666072 -1.175095 2.322962 0.994636 3.695619 10.690472 0.460860 1.353610 -0.692090 -0.011124 0.035629 -0.020242 0.042461 -0.010545 -0.004924 -0.008413 -0.003351 -0.014343 -0.016051 0.002286 0.013765 1.802895 1.472593 -0.016138 -0.012209 2.106730 -0.459607 1.829363 -0.000000 18 H 7.598099 5.254346 4.845193 0.118062 1.189987 0.90808394E+01 0.91136823E+02 1.794284 1.717618 -1.040893 2.380418 0.997854 3.431982 9.413822 0.500933 1.218312 -0.724640 -0.023498 0.027400 0.007952 0.036961 -0.013505 -0.007469 -0.004135 -0.017055 0.000023 -0.019678 0.003710 0.015969 1.807412 1.991147 -0.372803 -0.290038 1.814520 0.098568 1.616569 -0.000002 19 H 4.244336 1.237150 9.507932 0.115744 1.221887 0.90699007E+01 0.89915783E+02 1.749659 1.656014 -0.887983 2.450544 0.998740 3.272656 8.579394 0.544899 1.133853 -0.746666 -0.010028 -0.013976 -0.025252 0.030554 0.013518 -0.002573 0.004884 -0.005411 0.017113 -0.017749 0.005930 0.011819 1.761016 1.439052 0.182902 0.059257 1.731391 0.390268 2.112604 -0.000007 20 H 3.308831 0.823004 11.477510 0.099151 1.287306 0.96577819E+01 0.97465333E+02 1.810923 1.706712 -1.117775 2.329456 0.996823 3.475911 9.257674 0.536610 1.131031 -0.745549 -0.015009 -0.040833 0.001603 0.043533 0.010132 -0.003793 0.005523 -0.021895 -0.011888 -0.015665 -0.001920 0.017585 1.854247 1.758189 0.471824 -0.212000 2.147186 -0.188820 1.657366 -0.000006 21 H 4.659092 4.368399 12.901283 0.102215 1.045271 0.78225422E+01 0.77586962E+02 1.785380 1.695844 -1.455771 2.176292 0.991957 4.025569 11.929885 0.447930 1.378653 -0.684906 0.002846 0.028253 0.021598 0.035677 0.007629 -0.004551 0.005822 0.000425 -0.002673 -0.012041 0.003850 0.008191 1.834452 1.504515 0.015642 -0.040801 2.025165 0.432197 1.973676 0.000000 22 H 6.148758 4.332721 11.184335 0.118927 1.168408 0.90263384E+01 0.91187152E+02 1.825046 1.752795 -1.087971 2.361901 0.997095 3.555764 10.047058 0.475010 1.276385 -0.710491 0.031011 0.029877 0.006787 0.043593 0.015460 -0.003562 0.008199 -0.005362 0.002869 -0.019391 0.003001 0.016389 1.847823 2.099653 0.412325 -0.157634 1.822333 0.020907 1.621484 -0.000001 23 H 3.134864 6.143680 15.457212 0.111796 1.031342 0.70010330E+01 0.67553626E+02 1.785799 1.617447 -1.250661 2.290807 0.993994 3.749555 10.967625 0.452992 1.401295 -0.681977 0.037783 -0.015063 -0.011583 0.042292 -0.006675 -0.002251 0.004374 0.006234 -0.047238 -0.016670 0.000851 0.015819 1.915085 2.347229 -0.567829 -0.194305 1.947595 0.127741 1.450433 0.000000 24 H 3.085324 9.988890 0.444442 0.105618 0.973944 0.70456789E+01 0.68364329E+02 1.737016 1.636503 -1.286020 2.260144 0.992119 3.946897 11.728695 0.442851 1.425418 -0.676374 0.025057 0.007206 0.017562 0.031435 0.003492 0.004899 0.006980 0.004405 -0.046338 -0.018057 0.004112 0.013945 1.803319 2.184065 0.328320 0.259832 1.732618 0.092940 1.493276 -0.000001 25 H 10.569365 10.351667 -0.021832 0.159038 0.832436 0.58599850E+01 0.54747399E+02 1.614094 1.533855 -1.449708 2.214717 0.992563 3.765953 11.279763 0.435447 1.505579 -0.661728 -0.036519 0.017428 -0.002799 0.040561 0.001370 0.000297 -0.002062 0.000414 -0.031320 -0.010724 0.004040 0.006684 1.674594 2.057543 -0.252684 0.083348 1.596692 -0.025315 1.369546 -0.000000 26 H 10.746789 7.874770 0.327483 0.090317 1.050019 0.74715045E+01 0.73194204E+02 1.794426 1.660080 -1.234547 2.284444 0.993801 3.889402 11.421964 0.452018 1.383189 -0.684954 -0.042965 -0.024016 0.006837 0.049694 0.005205 0.000560 -0.001457 0.005190 -0.035085 -0.011896 0.000228 0.011667 1.898769 2.345754 0.451151 -0.182484 1.847739 -0.084400 1.502815 -0.000000 27 H 3.053065 10.161887 15.164036 0.149793 0.938448 0.67773502E+01 0.65342207E+02 1.715516 1.624620 -1.461790 2.207379 0.992650 3.791009 11.352081 0.435008 1.460411 -0.670055 0.035574 -0.022128 0.003494 0.042040 0.000611 -0.000909 -0.003129 0.009281 -0.026618 -0.009909 0.000720 0.009189 1.771935 2.063280 -0.292662 -0.105979 1.866631 0.007936 1.385895 -0.000001 28 H 2.891771 -1.202665 14.481000 0.118368 1.191123 0.84996069E+01 0.85265706E+02 1.895455 1.732356 -1.264591 2.286994 0.994289 3.699819 10.693900 0.461130 1.324058 -0.698386 0.037411 0.027315 -0.025531 0.052891 -0.002060 -0.015014 0.001812 0.016106 -0.017885 -0.014746 -0.005331 0.020077 1.999424 2.324185 0.468005 -0.335694 2.065061 -0.224494 1.609027 -0.000003 29 H 10.967992 0.475030 0.584792 0.053341 1.241260 0.89368230E+01 0.90544451E+02 1.917748 1.746151 -1.247214 2.261979 0.993769 4.006286 11.537607 0.472515 1.279416 -0.706256 -0.038740 0.026612 0.010996 0.048269 -0.005491 -0.013167 -0.008080 0.009397 -0.025026 -0.020260 0.004195 0.016065 2.046128 2.421492 -0.545981 -0.293140 2.210188 0.189741 1.506704 -0.000002 30 H 10.841261 12.172660 1.150870 0.164634 1.007438 0.71015854E+01 0.68391936E+02 1.726034 1.609932 -1.203947 2.337459 0.995982 3.453009 9.911074 0.464693 1.368645 -0.689787 -0.023614 -0.019683 0.025129 0.039705 -0.002365 -0.008780 -0.001963 -0.003896 0.000430 -0.010544 0.002635 0.007909 1.784179 1.984791 0.271253 -0.374438 1.778527 -0.186477 1.589217 -0.000002 31 H 10.448395 9.938670 13.230325 0.106356 1.249410 0.94814660E+01 0.97406869E+02 1.930145 1.810278 -1.255917 2.275435 0.994374 3.799355 10.985885 0.459987 1.296123 -0.704598 0.000720 0.027696 0.026267 0.038177 0.010833 -0.003371 0.005297 -0.020458 0.003106 -0.016950 0.001639 0.015311 1.992063 1.609914 0.068890 -0.031965 2.008424 0.550289 2.357850 -0.000003 32 H 0.232724 10.237710 11.310650 0.115355 1.257403 0.97966410E+01 0.10012055E+03 1.861327 1.785079 -1.019944 2.391780 0.997740 3.465244 9.565752 0.491350 1.219745 -0.725027 0.019683 0.030383 0.000288 0.036202 0.011343 -0.007132 0.005981 -0.015781 0.002427 -0.018524 0.004715 0.013810 1.874827 1.902085 0.450688 -0.125721 2.060102 0.003250 1.662293 -0.000006 33 H 10.242169 6.816064 9.751205 0.108946 1.179329 0.88661459E+01 0.88474451E+02 1.778568 1.692164 -0.966942 2.409805 0.998110 3.475205 9.513224 0.506806 1.211103 -0.725527 0.000248 -0.025738 -0.025713 0.036382 0.008239 -0.008649 0.008698 -0.008029 0.014580 -0.017941 0.005687 0.012253 1.782229 1.443516 0.164021 -0.028483 1.912170 0.376545 1.991002 -0.000001 34 H 8.937992 6.517025 11.670881 0.115213 1.160754 0.85556897E+01 0.85416960E+02 1.817470 1.703587 -1.231958 2.292525 0.994765 3.630146 10.249170 0.482294 1.272052 -0.709981 -0.023059 -0.030286 0.004472 0.038327 0.011186 -0.005981 0.003354 0.002410 -0.009494 -0.013728 0.000558 0.013170 1.866759 1.849273 0.529625 -0.144025 2.200272 -0.017961 1.550733 -0.000001 35 H 3.414824 8.932126 7.865837 0.129088 1.272558 0.10072530E+02 0.10372796E+03 1.878904 1.812297 -1.186449 2.323229 0.996042 3.492357 9.698980 0.486404 1.222789 -0.724082 0.041000 -0.004205 -0.002969 0.041322 -0.002650 0.001691 -0.007654 0.023222 -0.013446 -0.015007 0.000472 0.014535 1.869947 2.271985 -0.066001 -0.035678 1.416705 0.005063 1.921152 -0.000004 36 H 10.358531 9.175999 8.056089 0.107772 1.304776 0.10347649E+02 0.10704460E+03 1.895436 1.821863 -1.050757 2.371178 0.997194 3.544799 9.795942 0.492223 1.202876 -0.728669 -0.030454 0.005105 0.003681 0.031098 -0.004621 0.001430 0.003043 0.023953 0.009112 -0.014945 0.003536 0.011409 1.890740 2.311031 -0.072785 -0.001251 1.434808 -0.117048 1.926382 -0.000003 37 H 3.577270 7.566266 5.665461 0.108496 1.140262 0.84687042E+01 0.84080965E+02 1.771649 1.676979 -1.085624 2.354536 0.996195 3.608315 10.060562 0.495400 1.245287 -0.715903 0.001539 -0.031414 0.020326 0.037448 -0.004919 -0.008046 -0.008347 -0.012791 -0.000023 -0.015496 0.003340 0.012156 1.782577 1.433147 -0.181836 -0.038741 2.111110 -0.335414 1.803474 -0.000001 38 H 4.913706 7.807988 3.649100 0.124693 1.139160 0.83606705E+01 0.82971933E+02 1.798561 1.688945 -1.127052 2.345941 0.996416 3.532317 9.936028 0.482386 1.279443 -0.709109 0.025309 -0.028852 -0.015827 0.041514 -0.011974 -0.007247 -0.000167 -0.000841 -0.022245 -0.013587 -0.003151 0.016738 1.844655 1.891198 -0.465417 -0.287971 2.034718 0.141993 1.608048 -0.000002 39 H 3.047304 11.306780 3.006609 0.104135 1.219499 0.90329329E+01 0.90572973E+02 1.824397 1.711093 -0.898152 2.441207 0.998265 3.486690 9.572183 0.502558 1.215486 -0.724767 -0.011159 0.028888 -0.018402 0.036024 -0.013124 -0.006702 -0.007778 -0.008001 -0.000752 -0.018992 0.004680 0.014312 1.871522 1.504578 -0.099931 0.023441 2.080261 -0.550310 2.029726 -0.000003 40 H 1.843360 11.112373 4.906012 0.108663 1.294477 0.99478757E+01 0.10164373E+03 1.868840 1.776053 -1.009595 2.392062 0.997723 3.445549 9.385335 0.504131 1.189084 -0.732618 -0.020318 0.028462 0.006456 0.035560 -0.012875 -0.007079 -0.005079 -0.016056 0.000517 -0.019143 0.003975 0.015168 1.881795 2.002346 -0.430617 -0.274383 1.971810 0.130011 1.671228 -0.000006 41 H 3.474734 10.480726 10.479466 0.108537 1.194523 0.87041502E+01 0.85478272E+02 1.722647 1.622756 -0.862869 2.457497 0.999075 3.278651 8.578111 0.549750 1.134518 -0.745929 0.004835 0.028432 -0.012015 0.031243 0.008248 0.010475 -0.004565 -0.020761 -0.006202 -0.019627 0.005271 0.014356 1.733730 1.385829 0.057020 0.078796 2.111464 -0.383415 1.703896 -0.000006 42 H 4.592271 10.181742 12.314932 0.101520 1.245545 0.91540486E+01 0.91805431E+02 1.831007 1.705655 -0.962553 2.406551 0.998418 3.462620 9.410229 0.512449 1.191792 -0.730628 0.013034 0.027986 0.012555 0.033328 0.003170 0.006957 -0.000518 -0.022685 -0.024173 -0.014871 -0.000944 0.015815 1.896288 1.768400 0.419708 0.373971 2.102142 0.376504 1.818321 -0.000004 43 H 3.130256 6.519831 12.687639 0.113545 1.046904 0.76899831E+01 0.75503893E+02 1.761249 1.666072 -1.175095 2.322962 0.994636 3.695620 10.690474 0.460860 1.353609 -0.692090 -0.011124 -0.035629 0.020242 0.042461 0.010545 0.004924 -0.008413 -0.003351 -0.014343 -0.016051 0.002286 0.013765 1.802895 1.472594 0.016138 0.012209 2.106730 -0.459607 1.829363 -0.000000 44 H 1.837599 6.927522 10.749250 0.118062 1.189987 0.90808376E+01 0.91136797E+02 1.794283 1.717617 -1.040893 2.380418 0.997854 3.431982 9.413820 0.500933 1.218311 -0.724640 -0.023498 -0.027400 -0.007952 0.036961 0.013506 0.007469 -0.004135 -0.017055 0.000023 -0.019678 0.003710 0.015969 1.807411 1.991146 0.372803 0.290038 1.814520 0.098568 1.616569 -0.000002 45 H 10.004836 10.944718 6.086511 0.115745 1.221885 0.90698868E+01 0.89915614E+02 1.749657 1.656013 -0.887981 2.450545 0.998740 3.272654 8.579388 0.544899 1.133853 -0.746666 -0.010028 0.013976 0.025252 0.030554 -0.013518 0.002573 0.004884 -0.005411 0.017113 -0.017749 0.005930 0.011819 1.761014 1.439051 -0.182902 -0.059257 1.731389 0.390267 2.112602 -0.000007 46 H 9.069331 11.358864 4.116933 0.099152 1.287304 0.96577687E+01 0.97465165E+02 1.810921 1.706711 -1.117774 2.329456 0.996823 3.475909 9.257667 0.536610 1.131031 -0.745549 -0.015009 0.040833 -0.001603 0.043533 -0.010132 0.003793 0.005523 -0.021895 -0.011888 -0.015665 -0.001920 0.017585 1.854245 1.758187 -0.471823 0.212000 2.147184 -0.188820 1.657365 -0.000006 47 H 10.419592 7.813469 2.693160 0.102214 1.045271 0.78225398E+01 0.77586934E+02 1.785380 1.695844 -1.455771 2.176292 0.991957 4.025569 11.929886 0.447930 1.378654 -0.684905 0.002846 -0.028253 -0.021598 0.035677 -0.007629 0.004551 0.005822 0.000425 -0.002673 -0.012041 0.003850 0.008191 1.834452 1.504515 -0.015642 0.040801 2.025165 0.432197 1.973676 0.000000 48 H 0.388258 7.849147 4.410108 0.118926 1.168408 0.90263439E+01 0.91187219E+02 1.825047 1.752795 -1.087972 2.361901 0.997095 3.555765 10.047061 0.475009 1.276385 -0.710491 0.031011 -0.029877 -0.006787 0.043593 -0.015460 0.003562 0.008199 -0.005362 0.002869 -0.019391 0.003001 0.016389 1.847824 2.099654 -0.412325 0.157634 1.822334 0.020907 1.621484 -0.000001 49 H 8.895364 6.038188 0.137231 0.111795 1.031342 0.70010362E+01 0.67553664E+02 1.785800 1.617448 -1.250661 2.290807 0.993994 3.749556 10.967628 0.452991 1.401295 -0.681977 0.037783 0.015063 0.011583 0.042292 0.006675 0.002251 0.004374 0.006234 -0.047238 -0.016670 0.000851 0.015819 1.915086 2.347230 0.567829 0.194305 1.947595 0.127741 1.450433 0.000000 50 H 8.845824 2.192978 15.150001 0.105618 0.973943 0.70456725E+01 0.68364258E+02 1.737016 1.636503 -1.286020 2.260144 0.992119 3.946896 11.728695 0.442850 1.425419 -0.676374 0.025057 -0.007206 -0.017562 0.031435 -0.003492 -0.004899 0.006980 0.004405 -0.046338 -0.018057 0.004112 0.013945 1.803319 2.184065 -0.328320 -0.259832 1.732617 0.092940 1.493276 -0.000001 51 H 4.808865 3.656333 0.021832 0.159038 0.832435 0.58599841E+01 0.54747389E+02 1.614094 1.533855 -1.449708 2.214717 0.992563 3.765953 11.279764 0.435447 1.505580 -0.661728 -0.036519 -0.017428 0.002799 0.040561 -0.001370 -0.000297 -0.002062 0.000414 -0.031320 -0.010724 0.004040 0.006684 1.674594 2.057543 0.252684 -0.083348 1.596692 -0.025315 1.369546 -0.000000 52 H 4.986289 4.307098 15.266960 0.090317 1.050019 0.74715070E+01 0.73194235E+02 1.794427 1.660081 -1.234548 2.284443 0.993801 3.889403 11.421968 0.452018 1.383189 -0.684954 -0.042965 0.024016 -0.006837 0.049694 -0.005205 -0.000560 -0.001457 0.005190 -0.035085 -0.011896 0.000228 0.011667 1.898770 2.345755 -0.451151 0.182484 1.847739 -0.084400 1.502815 -0.000000 53 H 8.813565 2.019981 0.430407 0.149793 0.938448 0.67773493E+01 0.65342199E+02 1.715516 1.624620 -1.461790 2.207379 0.992650 3.791009 11.352082 0.435008 1.460411 -0.670055 0.035574 0.022128 -0.003494 0.042040 -0.000611 0.000909 -0.003129 0.009281 -0.026618 -0.009909 0.000720 0.009189 1.771935 2.063281 0.292662 0.105979 1.866631 0.007936 1.385895 -0.000001 54 H 8.652271 13.384533 1.113443 0.118368 1.191122 0.84996013E+01 0.85265642E+02 1.895455 1.732356 -1.264590 2.286994 0.994289 3.699818 10.693899 0.461130 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0.56428913E+04 7.396437 5.868861 -0.115596 2.019190 0.998520 22.928037 65.176262 0.601225 0.482895 -1.012140 -0.049777 0.001709 -0.050792 0.071137 0.004076 -0.095586 0.023226 0.116701 -0.035760 -0.089371 -0.040248 0.129619 8.643385 8.023031 -0.798908 3.941577 8.294701 -0.598829 9.612423 -0.000001 58 C 3.809995 3.981507 2.962944 -0.024222 37.415439 0.47387146E+03 0.11296184E+05 9.712752 7.230591 -0.036973 1.984357 0.999181 27.869010 78.677224 0.621036 0.413731 -1.074144 0.036090 -0.008399 0.028285 0.046616 0.013136 0.000775 -0.011049 -0.042689 0.031805 -0.030724 0.004085 0.026639 11.786668 11.199130 -3.048425 5.917427 9.189432 0.567795 14.971442 -0.000001 59 C 4.646419 2.876283 3.070546 -0.103433 34.411126 0.45280757E+03 0.10818253E+05 9.343612 7.201295 -0.120760 1.927566 0.999518 30.247315 89.372102 0.596931 0.429476 -1.049781 -0.002035 0.009392 0.029667 0.031185 0.006708 -0.007878 0.017736 -0.037285 -0.025491 -0.025499 -0.005572 0.031071 10.878112 9.779017 -2.828718 4.654405 8.769753 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136 C 5.783542 3.811163 15.422904 0.130426 26.763918 0.35109276E+03 0.78514268E+04 7.966428 6.388927 0.133369 2.072715 0.998786 25.788506 73.115594 0.628223 0.435979 -1.048481 0.042111 -0.022652 0.004257 0.048006 -0.020521 -0.021858 0.007715 0.035330 0.159030 -0.053628 -0.008130 0.061757 9.194925 10.911636 0.670989 0.858565 11.967719 -0.546858 4.705420 -0.000002 137 C 6.739785 2.075010 -0.015594 0.123632 34.017584 0.39998774E+03 0.91984067E+04 9.248871 6.752991 -0.129948 1.972528 0.999358 26.362896 74.654869 0.622964 0.427540 -1.058522 -0.020870 -0.008105 0.029151 0.036756 -0.019711 -0.032734 -0.004304 0.000659 0.018928 -0.040151 0.002770 0.037381 11.727186 10.297315 1.249859 1.818961 19.317993 0.688136 5.566251 -0.000002 138 C 8.018616 1.512887 0.358672 -0.229253 42.684319 0.64051281E+03 0.16485666E+05 10.585871 8.428721 0.152391 1.993077 0.999061 32.425250 95.541907 0.572138 0.415936 -1.071260 0.010210 0.008055 -0.015718 0.020401 0.020800 0.007593 0.010226 -0.022473 -0.014982 -0.021272 -0.009376 0.030647 12.576499 12.815908 -0.813337 1.549586 18.824981 -1.053785 6.088608 -0.000005 139 C 7.949490 13.845428 0.670561 0.049873 32.708106 0.43439901E+03 0.10183659E+05 9.001969 7.020642 0.210894 2.061884 0.998675 27.780005 79.063251 0.614038 0.425497 -1.061284 -0.049558 -0.029156 -0.020481 0.061037 -0.027055 -0.009913 0.000584 0.016700 0.035780 -0.034920 0.007847 0.027073 10.685699 10.983485 -0.366617 2.297995 15.333871 -0.650498 5.739740 -0.000007 140 C 5.967878 -1.803617 15.282554 0.106596 32.395806 0.34993874E+03 0.78019456E+04 8.938148 6.288198 0.309074 2.109129 0.999763 26.147100 73.488435 0.648341 0.423732 -1.058309 0.075024 0.011997 0.033826 0.083167 0.026904 -0.012156 0.025947 0.050032 0.077342 -0.059274 0.023800 0.035473 11.419432 9.701285 -1.137129 1.892743 19.236831 -1.187945 5.320180 -0.000006 141 C 5.772021 -0.380303 14.970665 -0.154883 35.302449 0.42994259E+03 0.10084298E+05 9.397728 6.956435 0.182829 2.049997 0.998683 28.900141 83.105282 0.618695 0.422079 -1.060150 -0.021228 0.001700 -0.010951 0.023947 -0.001109 -0.032230 0.003388 -0.014842 0.045576 -0.035528 -0.000483 0.036011 11.572579 10.211943 0.700404 2.483911 18.239403 -0.444130 6.266392 -0.000005 142 C 8.594666 9.622409 2.042872 0.549421 26.544425 0.27441092E+03 0.58344588E+04 8.266950 5.895739 -0.119588 2.000899 0.999815 23.465555 67.269792 0.606458 0.475014 -1.014899 -0.040644 0.009048 -0.053175 0.067538 -0.002634 -0.081529 -0.001859 0.077585 -0.055709 -0.073529 -0.029312 0.102840 10.419940 10.051629 -0.917391 6.139745 8.465803 -0.917168 12.742389 0.000001 143 C 5.034677 8.107251 13.785488 0.568914 25.491577 0.27233053E+03 0.57728504E+04 8.078974 5.892052 -0.090992 2.016397 0.999599 23.162422 66.062678 0.604427 0.478044 -1.014405 0.053032 -0.012014 0.035630 0.065009 0.013938 -0.082465 -0.012748 0.051288 0.000494 -0.070582 -0.028572 0.099154 10.022669 10.689884 -0.689950 5.833047 8.445981 -0.452764 10.932143 0.000003 144 C 5.138366 9.815469 1.949305 0.640194 18.535312 0.20274868E+03 0.40181676E+04 6.645588 5.189799 -0.091753 2.052538 0.998421 21.527882 60.637634 0.620386 0.498166 -0.997526 0.059476 -0.003836 -0.042548 0.073228 -0.028780 0.107155 -0.009059 0.056388 0.060552 -0.091948 -0.038597 0.130545 7.728266 7.760755 1.130824 -3.408678 7.823249 -0.645039 7.600794 0.000001 145 N 1.117537 7.691677 0.096686 -0.203720 35.508193 0.46514101E+03 0.10895440E+05 8.987068 6.928713 0.266182 2.142679 0.998186 26.273381 70.497138 0.675607 0.387036 -1.106360 0.025351 0.139570 0.000078 0.141854 0.015768 -0.005763 0.004923 0.117542 0.052045 -0.069888 0.016985 0.052904 10.782479 12.715997 0.185266 -0.707853 14.606857 0.186383 5.024584 -0.000003 146 N 1.082974 -1.025376 15.371442 -0.164202 36.612687 0.44287150E+03 0.10273595E+05 9.218896 6.790549 -0.069959 2.038589 0.996052 26.150333 70.413353 0.676236 0.390448 -1.101114 0.032427 -0.111418 0.023219 0.118341 0.031182 -0.014580 0.015809 0.109158 0.084293 -0.080270 0.026970 0.053300 11.577324 10.983675 1.278087 -2.317757 17.924436 -0.748275 5.823863 -0.000004 147 N 6.878037 4.490191 15.497757 -0.203720 35.508196 0.46514104E+03 0.10895441E+05 8.987068 6.928713 0.266182 2.142679 0.998186 26.273382 70.497140 0.675607 0.387036 -1.106360 0.025351 -0.139570 -0.000078 0.141854 -0.015768 0.005763 0.004923 0.117542 0.052044 -0.069888 0.016985 0.052904 10.782479 12.715997 -0.185266 0.707853 14.606857 0.186383 5.024584 -0.000003 148 N 6.843474 13.207244 0.223001 -0.164201 36.612684 0.44287148E+03 0.10273594E+05 9.218896 6.790549 -0.069959 2.038589 0.996052 26.150332 70.413351 0.676236 0.390448 -1.101114 0.032427 0.111418 -0.023219 0.118341 -0.031182 0.014580 0.015809 0.109158 0.084293 -0.080270 0.026970 0.053300 11.577324 10.983674 -1.278087 2.317757 17.924435 -0.748275 5.823863 -0.000004 149 O 2.638309 5.235667 1.344241 -0.448825 31.043921 0.46844904E+03 0.10947806E+05 7.978861 6.840566 -0.002817 2.085431 0.995284 25.995894 68.753988 0.699662 0.374587 -1.119982 0.019219 -0.019537 -0.029235 0.040072 -0.014668 -0.065145 -0.028859 0.084557 -0.007428 -0.077111 -0.012672 0.089783 8.998648 8.335428 -2.280061 2.395294 10.152066 -2.876014 8.508449 -0.000003 150 O 2.639461 3.003504 1.051065 -0.627046 41.579279 0.70626746E+03 0.18173176E+05 9.601108 8.273030 0.143505 2.066273 0.996353 29.788458 80.957919 0.655018 0.363405 -1.135746 0.030287 0.027030 -0.027653 0.049118 0.028404 -0.024240 0.095846 0.001580 -0.000306 -0.108902 0.013381 0.095521 10.920930 11.181443 2.229458 3.407199 10.865776 3.426179 10.715571 -0.000004 151 O 2.672872 3.587514 14.342209 -0.520401 39.253158 0.60459352E+03 0.14968628E+05 9.312275 7.683651 0.096714 2.092511 0.994496 27.558715 73.541791 0.675592 0.366187 -1.133235 0.034994 -0.036922 0.018089 0.053991 -0.039701 0.034536 0.071912 0.053397 0.037559 -0.107201 0.041291 0.065910 10.989846 11.142269 -2.404074 -4.496476 9.913402 3.418819 11.913868 -0.000001 152 O 2.693610 1.277579 14.091139 -0.591965 43.653664 0.69192606E+03 0.17661450E+05 9.916940 8.145723 0.295161 2.127470 0.995887 28.964857 77.659524 0.667281 0.359609 -1.142060 0.027551 0.032055 0.042909 0.060231 0.031363 0.033792 -0.102935 -0.045447 -0.069460 -0.120550 0.007927 0.112624 11.889914 11.123593 3.411966 -3.677097 13.426200 -4.708153 11.119950 -0.000004 153 O 11.419615 3.131726 1.331765 -0.545092 39.599137 0.58201963E+03 0.14334784E+05 9.369286 7.562935 0.104275 2.077299 0.996531 28.174213 76.048611 0.674805 0.368531 -1.126576 0.041768 0.043090 0.043014 0.073834 -0.045866 0.047102 0.046714 0.050112 0.097084 -0.100064 0.029829 0.070234 11.111720 12.309535 -3.385467 -5.207927 10.367315 3.508195 10.658312 -0.000003 154 O 11.359706 5.278315 1.578158 -0.590094 39.504585 0.63495924E+03 0.15871464E+05 9.193766 7.760026 0.456703 2.179961 0.997314 28.607562 76.035655 0.689006 0.355641 -1.144618 0.036959 -0.038441 0.019358 0.056731 0.068327 0.034705 -0.048945 -0.021981 -0.081138 -0.101711 0.016518 0.085193 10.634400 10.857642 3.724658 -3.398681 12.375619 -2.584963 8.669940 -0.000002 155 O 11.328599 3.446810 14.108293 -0.628458 39.062394 0.64000789E+03 0.16088657E+05 9.120932 7.846526 0.247543 2.107028 0.996797 29.101370 78.508953 0.675415 0.360745 -1.136344 0.021220 -0.019265 -0.028335 0.040303 0.047070 -0.029070 0.041027 -0.027210 0.040398 -0.080614 0.026485 0.054129 10.200463 10.268945 2.559758 3.569634 10.576475 2.777139 9.755970 -0.000002 156 O 11.329751 1.404671 13.843187 -0.503079 30.265019 0.42089254E+03 0.96301337E+04 7.872444 6.503848 0.034474 2.077113 0.997571 26.582687 70.842216 0.710304 0.376878 -1.112064 0.033021 0.025436 -0.011616 0.043270 0.005782 -0.072607 -0.025833 0.076356 0.084728 -0.065495 -0.036615 0.102110 8.948913 9.080969 -3.526780 2.719647 10.578225 -2.505571 7.187547 -0.000005 157 O 8.398809 6.946201 14.250202 -0.448825 31.043921 0.46844904E+03 0.10947806E+05 7.978860 6.840566 -0.002817 2.085431 0.995284 25.995894 68.753987 0.699662 0.374587 -1.119982 0.019219 0.019537 0.029235 0.040072 0.014668 0.065145 -0.028859 0.084557 -0.007428 -0.077112 -0.012672 0.089783 8.998648 8.335428 2.280061 -2.395294 10.152066 -2.876014 8.508449 -0.000003 158 O 8.399961 9.178364 14.543378 -0.627046 41.579276 0.70626742E+03 0.18173174E+05 9.601108 8.273030 0.143505 2.066273 0.996353 29.788457 80.957915 0.655018 0.363405 -1.135746 0.030287 -0.027030 0.027653 0.049118 -0.028404 0.024240 0.095846 0.001580 -0.000306 -0.108902 0.013381 0.095521 10.920929 11.181442 -2.229458 -3.407198 10.865776 3.426179 10.715571 -0.000004 159 O 8.433372 8.594354 1.252234 -0.520401 39.253160 0.60459356E+03 0.14968630E+05 9.312276 7.683652 0.096713 2.092511 0.994496 27.558715 73.541795 0.675592 0.366187 -1.133235 0.034994 0.036922 -0.018089 0.053991 0.039701 -0.034536 0.071912 0.053397 0.037559 -0.107201 0.041291 0.065910 10.989848 11.142271 2.404074 4.496476 9.913403 3.418820 11.913869 -0.000001 160 O 8.454110 10.904289 1.503304 -0.591965 43.653666 0.69192610E+03 0.17661451E+05 9.916940 8.145724 0.295161 2.127470 0.995887 28.964857 77.659527 0.667281 0.359609 -1.142060 0.027551 -0.032055 -0.042909 0.060231 -0.031363 -0.033792 -0.102935 -0.045447 -0.069460 -0.120550 0.007927 0.112624 11.889916 11.123594 -3.411967 3.677097 13.426202 -4.708153 11.119951 -0.000003 161 O 5.659115 9.050142 14.262678 -0.545092 39.599134 0.58201958E+03 0.14334782E+05 9.369286 7.562934 0.104275 2.077299 0.996531 28.174212 76.048606 0.674805 0.368531 -1.126576 0.041768 -0.043090 -0.043014 0.073834 0.045866 -0.047102 0.046713 0.050112 0.097084 -0.100064 0.029829 0.070234 11.111720 12.309534 3.385467 5.207927 10.367314 3.508195 10.658311 -0.000003 162 O 5.599206 6.903553 14.016285 -0.590094 39.504582 0.63495919E+03 0.15871462E+05 9.193765 7.760025 0.456703 2.179961 0.997314 28.607562 76.035651 0.689006 0.355641 -1.144618 0.036959 0.038441 -0.019358 0.056731 -0.068327 -0.034705 -0.048945 -0.021982 -0.081138 -0.101711 0.016518 0.085193 10.634399 10.857641 -3.724657 3.398681 12.375617 -2.584963 8.669939 -0.000002 163 O 5.568099 8.735058 1.486150 -0.628458 39.062384 0.64000744E+03 0.16088643E+05 9.120930 7.846523 0.247543 2.107028 0.996797 29.101371 78.508955 0.675415 0.360745 -1.136344 0.021220 0.019265 0.028335 0.040303 -0.047070 0.029070 0.041027 -0.027209 0.040398 -0.080614 0.026485 0.054129 10.200461 10.268943 -2.559759 -3.569635 10.576472 2.777140 9.755968 -0.000002 164 O 5.569251 10.777197 1.751256 -0.503079 30.265040 0.42089304E+03 0.96301475E+04 7.872447 6.503851 0.034474 2.077113 0.997571 26.582689 70.842220 0.710304 0.376878 -1.112064 0.033021 -0.025436 0.011616 0.043270 -0.005782 0.072607 -0.025833 0.076356 0.084728 -0.065495 -0.036615 0.102110 8.948917 9.080971 3.526780 -2.719647 10.578231 -2.505572 7.187549 -0.000006 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000432 The total net atomic charge of the unit cell is 0.000004 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= 95664 The rms potential error without charges in kcal/mol is= 3.11508 The rms potential error with partial charges in kcal/mol is= 0.63131 The RRMSE value at monopole order= 0.20266 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.62920 The RRMSE value at monopole order with cloud penetration is= 0.20199 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.25391 The RRMSE value at dipole order= 0.08151 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.23444 The RRMSE value at dipole order with cloud penetration= 0.07526 ****************************************************** 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.