132 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.931200 0.000000 0.000000 }, { -0.977426 13.926843 0.000000 }, { -0.977426 -3.471938 13.487127 }] Zn 5.100696 0.889382 9.340375 0.854798 Zn 7.841252 1.631157 10.297287 0.854797 Zn 2.875652 9.565523 4.146752 0.854798 Zn 0.135096 8.823748 3.189840 0.854798 H 8.939520 3.989781 6.368621 0.134332 H 8.506026 4.738433 4.082553 0.124929 H 4.554051 3.023642 2.574693 0.121347 H 4.350310 3.484294 0.200958 0.137940 H 3.881540 -1.672082 8.421362 0.091224 H 2.587134 1.958501 8.221753 0.090114 H 0.928181 11.448446 7.528514 0.127111 H 0.592293 1.283801 7.336997 0.134635 H 8.980847 -0.457181 6.682871 0.116124 H 4.002428 5.282007 8.035630 0.134333 H 4.435922 7.682534 7.880528 0.124929 H -1.543303 8.715293 9.917084 0.121347 H -1.339562 11.128920 10.062745 0.137941 H -0.870792 1.882585 13.006985 0.091224 H 0.423614 2.980991 9.540794 0.090114 H 2.082567 6.018168 0.523301 0.127111 H 2.418455 3.669610 10.414759 0.134635 H 3.961101 3.869059 12.263845 0.116124 H -0.963172 6.465124 7.118506 0.134333 H -0.529678 5.716472 9.404574 0.124930 H 3.422297 7.431263 10.912434 0.121347 H 3.626038 6.970611 13.286169 0.137940 H 4.094808 12.126987 5.065765 0.091224 H 5.389214 8.496404 5.265374 0.090114 H 7.048167 -0.993541 5.958613 0.127110 H 7.384055 9.171104 6.150130 0.134635 H -1.004499 10.912086 6.804256 0.116122 H 3.973920 5.172898 5.451497 0.134333 H 3.540426 2.772371 5.606599 0.124929 H -0.411549 1.739612 3.570043 0.121347 H 9.315910 -0.674015 3.424382 0.137941 H 8.847140 8.572320 0.480142 0.091224 H 7.552734 7.473914 3.946333 0.090114 H 5.893781 4.436737 12.963826 0.127110 H 5.557893 6.785295 3.072368 0.134635 H 4.015247 6.585846 1.223282 0.116122 C 7.331691 1.957676 7.515702 0.595531 C 7.481633 2.581341 6.198818 -0.129269 C 8.292982 3.612033 5.816998 -0.107302 C 8.043998 4.043467 4.492157 -0.191969 C 7.045777 3.327285 3.875121 0.004441 C 6.531776 3.470654 2.519665 -0.005839 C 5.267653 3.291592 2.042895 -0.165961 C 5.149063 3.551727 0.672064 -0.108182 C 6.340031 3.915293 0.102637 -0.112996 C 5.693887 0.787689 12.186698 0.606976 C 3.200652 -1.069193 8.223911 0.097933 C 2.440051 1.047950 8.106033 0.083076 C 2.005181 -1.568164 7.686583 -0.187542 C 1.231814 0.653330 7.573966 -0.188128 C 0.986398 -0.702297 7.397554 0.177567 C -0.322312 -1.118993 6.862520 -0.115047 C 5.610257 3.664544 9.717610 0.595531 C 5.460315 5.095327 9.441933 -0.129269 C 4.648966 5.722042 8.538970 -0.107301 C 4.897950 7.112609 8.451438 -0.191969 C 5.896171 7.531620 9.298835 0.004441 C 6.410172 8.880022 9.497905 -0.005839 C 7.674295 9.297099 9.790171 -0.165961 C 7.792885 10.689500 9.879995 -0.108183 C 6.601917 11.331584 9.669865 -0.112996 C 7.248061 -1.150650 9.686185 0.606976 C -0.189904 2.224102 12.472356 0.097933 C 0.570697 2.866058 10.451444 0.083076 C 1.005567 2.620071 13.089526 -0.187542 C 1.778934 3.282948 10.966248 -0.188128 C 2.024350 3.115834 12.323053 0.177567 C 3.333060 3.530094 12.859976 -0.115047 C 0.644657 8.497229 5.971425 0.595531 C 0.494715 7.873564 7.288309 -0.129269 C -0.316634 6.842872 7.670129 -0.107302 C -0.067650 6.411438 8.994970 -0.191969 C 0.930571 7.127620 9.612006 0.004441 C 1.444572 6.984251 10.967462 -0.005839 C 2.708695 7.163313 11.444232 -0.165961 C 2.827285 6.903178 12.815063 -0.108181 C 1.636317 6.539612 13.384490 -0.112997 C 2.282461 9.667216 1.300429 0.606976 C 4.775696 11.524098 5.263216 0.097933 C 5.536297 9.406955 5.381094 0.083076 C 5.971167 12.023069 5.800544 -0.187542 C 6.744534 9.801575 5.913161 -0.188129 C 6.989950 11.157202 6.089573 0.177564 C 8.298660 11.573898 6.624607 -0.115024 C 2.366091 6.790361 3.769517 0.595531 C 2.516033 5.359578 4.045194 -0.129269 C 3.327382 4.732863 4.948157 -0.107301 C 3.078398 3.342296 5.035689 -0.191969 C 2.080177 2.923285 4.188292 0.004441 C 1.566176 1.574883 3.989222 -0.005839 C 0.302053 1.157806 3.696956 -0.165961 C 0.183463 -0.234595 3.607132 -0.108181 C 1.374431 -0.876679 3.817262 -0.112997 C 0.728287 11.605555 3.800942 0.606976 C 8.166252 8.230803 1.014771 0.097933 C 7.405651 7.588847 3.035683 0.083076 C 6.970781 7.834834 0.397601 -0.187542 C 6.197414 7.171957 2.520879 -0.188129 C 5.951998 7.339071 1.164074 0.177565 C 4.643288 6.924811 0.627151 -0.115024 S 6.406135 2.119056 4.925499 0.127162 S 7.612352 3.944859 1.265093 0.110232 S 6.535813 6.213197 10.207058 0.127162 S 5.329596 10.213202 9.351434 0.110233 S 1.570213 8.335849 8.561628 0.127163 S 0.363996 6.510046 12.222034 0.110233 S 1.440535 4.241708 3.280069 0.127163 S 2.646752 0.241703 4.135693 0.110233 N 3.407665 0.213782 8.463981 -0.200452 N -0.396917 2.311454 11.170039 -0.200452 N 4.568683 10.241123 5.023146 -0.200452 N 8.373265 8.143451 2.317088 -0.200452 O 4.748274 0.868072 11.356161 -0.540659 O 6.917815 0.966274 11.957147 -0.558708 O 6.349981 1.183710 7.684695 -0.578714 O 8.193726 2.255930 8.395602 -0.544715 O 8.193674 -0.326296 9.815392 -0.540659 O 6.024133 -0.883826 9.570465 -0.558708 O 6.591967 3.307937 10.425010 -0.578714 O 4.748222 2.886779 9.209415 -0.544715 O 3.228074 9.586833 2.130966 -0.540659 O 1.058533 9.488631 1.529980 -0.558708 O 1.626367 9.271195 5.802432 -0.578714 O -0.217378 8.198975 5.091525 -0.544715 O -0.217326 10.781201 3.671735 -0.540659 O 1.952215 11.338731 3.916662 -0.558708 O 1.384381 7.146968 3.062117 -0.578714 O 3.228126 7.568126 4.277712 -0.544715 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 5.100696 0.889382 9.340375 0.854798 96.643491 0.19344931E+04 0.62161602E+05 17.552704 14.678355 0.273807 1.944725 0.996584 46.987897 129.505023 0.456386 0.417656 -1.130005 0.005491 -0.003334 -0.000821 0.006476 -0.035930 -0.061961 -0.020875 -0.113172 0.062279 -0.110044 0.052067 0.057978 20.655251 20.507866 0.203244 1.065201 21.073430 1.288328 20.384457 -0.000017 2 Zn 7.841252 1.631157 10.297287 0.854797 96.643511 0.19344930E+04 0.62161599E+05 17.552706 14.678355 0.273807 1.944725 0.996584 46.987903 129.505048 0.456386 0.417656 -1.130005 -0.005491 -0.000036 0.003434 0.006476 -0.051047 -0.050242 -0.024423 -0.099386 0.103636 -0.110044 0.052067 0.057978 20.655256 20.507877 0.980902 0.462376 19.805207 0.961855 21.652683 -0.000017 3 Zn 2.875652 9.565523 4.146752 0.854798 96.643493 0.19344930E+04 0.62161598E+05 17.552705 14.678355 0.273807 1.944725 0.996584 46.987898 129.505028 0.456386 0.417656 -1.130005 -0.005491 0.003334 0.000821 0.006476 -0.035930 -0.061961 -0.020875 -0.113172 0.062279 -0.110044 0.052067 0.057978 20.655253 20.507867 0.203243 1.065202 21.073432 1.288328 20.384461 -0.000017 4 Zn 0.135096 8.823748 3.189840 0.854798 96.643510 0.19344928E+04 0.62161594E+05 17.552707 14.678355 0.273807 1.944725 0.996584 46.987903 129.505050 0.456386 0.417656 -1.130005 0.005491 0.000036 -0.003434 0.006476 -0.051047 -0.050242 -0.024423 -0.099386 0.103636 -0.110044 0.052066 0.057978 20.655258 20.507878 0.980903 0.462376 19.805211 0.961855 21.652684 -0.000017 5 H 8.939520 3.989781 6.368621 0.134332 0.906244 0.63670771E+01 0.59208167E+02 1.566431 1.493160 -0.816918 2.508570 0.999559 3.257065 8.957540 0.501604 1.313118 -0.702370 0.029103 0.016573 0.022785 0.040507 0.010131 0.007400 -0.000846 0.006628 0.007113 -0.013573 0.000858 0.012715 1.592087 1.637883 0.217138 0.308228 1.506074 0.168182 1.632303 -0.000008 6 H 8.506026 4.738433 4.082553 0.124929 1.017857 0.74095474E+01 0.72733981E+02 1.782625 1.678194 -1.365155 2.236989 0.992995 3.856433 11.489479 0.437760 1.425358 -0.677048 0.016695 0.030826 -0.010771 0.036674 0.015078 0.008554 -0.003784 -0.016328 0.013389 -0.022571 0.007500 0.015072 1.824988 1.713069 0.315604 -0.153184 2.048788 -0.364750 1.713107 -0.000004 7 H 4.554051 3.023642 2.574693 0.121347 1.076194 0.77479144E+01 0.76819354E+02 1.844984 1.710586 -1.350419 2.243487 0.992730 3.871403 11.547640 0.436198 1.416238 -0.678929 -0.028184 -0.010020 0.015298 0.033597 0.006340 0.003561 -0.002245 0.020676 0.018379 -0.015646 0.004769 0.010878 1.900746 2.187029 0.239906 -0.560149 1.530980 -0.228361 1.984228 -0.000001 8 H 4.350310 3.484294 0.200958 0.137940 1.059459 0.78256388E+01 0.75926872E+02 1.691781 1.623115 -0.796800 2.521714 0.999661 3.201140 8.728639 0.500058 1.262437 -0.715814 -0.034770 -0.005314 -0.020609 0.040767 0.007137 0.006100 -0.001674 0.021208 0.008670 -0.014911 0.000906 0.014005 1.693464 1.997686 0.027971 0.366351 1.382595 -0.008757 1.700111 -0.000004 9 H 3.881540 -1.672082 8.421362 0.091224 1.194944 0.86335637E+01 0.87136782E+02 1.913925 1.756376 -1.195264 2.304000 0.995316 3.825685 11.169839 0.452917 1.339911 -0.694809 0.031966 -0.030398 0.008212 0.044870 -0.002849 0.004380 0.004010 -0.011618 -0.023354 -0.011260 0.000388 0.010873 1.981574 2.422895 -0.539981 0.267038 2.009190 -0.096218 1.512636 -0.000006 10 H 2.587134 1.958501 8.221753 0.090114 1.086094 0.77169058E+01 0.75429464E+02 1.772578 1.642835 -0.972750 2.409288 0.997576 3.626076 10.284354 0.477785 1.311523 -0.701322 0.004619 0.047199 0.003149 0.047529 -0.008028 0.006757 -0.001948 -0.018281 -0.045539 -0.018012 -0.002260 0.020273 1.845529 1.592733 0.244627 0.068936 2.413873 0.246643 1.529982 -0.000003 11 H 0.928181 11.448446 7.528514 0.127111 0.958356 0.68824089E+01 0.66323717E+02 1.715204 1.618336 -1.289351 2.277005 0.993973 3.752655 11.077197 0.445399 1.427013 -0.676859 -0.004272 -0.031188 -0.012134 0.033737 0.000771 0.005321 0.006587 0.002558 -0.030575 -0.013894 0.004291 0.009603 1.760953 1.578802 0.153012 0.081570 2.315345 0.213370 1.388713 -0.000002 12 H 0.592293 1.283801 7.336997 0.134635 0.922089 0.66169941E+01 0.62822792E+02 1.646591 1.568706 -1.079797 2.382381 0.996768 3.534544 10.185820 0.462589 1.394614 -0.684216 -0.024633 0.022999 -0.009660 0.035058 0.001466 0.009470 -0.002105 -0.009788 -0.035514 -0.017086 0.006022 0.011064 1.680873 1.856279 -0.352366 0.140218 1.770642 -0.071374 1.415699 -0.000000 13 H 8.980847 -0.457181 6.682871 0.116124 0.850982 0.62492688E+01 0.58620980E+02 1.573205 1.531972 -1.039001 2.394793 0.996244 3.602376 10.394917 0.463638 1.408327 -0.681014 -0.026995 0.021907 -0.004716 0.035084 -0.003062 0.004553 0.001773 0.001053 -0.030749 -0.011849 0.003276 0.008573 1.592892 1.742786 -0.209867 0.096000 1.730430 -0.007600 1.305461 -0.000001 14 H 4.002428 5.282007 8.035630 0.134333 0.906243 0.63670757E+01 0.59208152E+02 1.566431 1.493160 -0.816918 2.508570 0.999559 3.257064 8.957538 0.501604 1.313118 -0.702370 -0.029103 -0.017934 -0.021730 0.040507 0.004641 0.011656 0.000918 -0.000224 -0.013442 -0.013573 0.000858 0.012715 1.592087 1.637883 0.244364 0.287123 1.543250 0.177752 1.595126 -0.000008 15 H 4.435922 7.682534 7.880528 0.124929 1.017856 0.74095417E+01 0.72733915E+02 1.782625 1.678194 -1.365154 2.236989 0.992995 3.856432 11.489477 0.437760 1.425359 -0.677048 -0.016695 0.018116 -0.027168 0.036674 0.004525 0.016735 -0.003669 -0.016777 0.012041 -0.022571 0.007500 0.015072 1.824988 1.713069 -0.227027 0.267451 1.910090 -0.400454 1.851805 -0.000004 16 H -1.543303 8.715293 9.917084 0.121347 1.076193 0.77479061E+01 0.76819255E+02 1.844983 1.710585 -1.350419 2.243487 0.992730 3.871402 11.547638 0.436198 1.416238 -0.678929 0.028184 -0.017313 0.005890 0.033597 0.001868 0.007027 0.002748 0.001278 -0.039815 -0.015646 0.004769 0.010878 1.900745 2.187029 -0.602271 0.092687 2.066323 -0.090549 1.448883 -0.000001 17 H -1.339562 11.128920 10.062745 0.137941 1.059457 0.78256227E+01 0.75926665E+02 1.691777 1.623112 -0.796799 2.521714 0.999661 3.201138 8.728626 0.500059 1.262435 -0.715814 0.034770 0.018633 0.010284 0.040767 0.004128 0.008432 0.002141 0.006389 -0.035786 -0.014911 0.000906 0.014005 1.693460 1.997682 0.347810 0.118418 1.684602 0.068988 1.398097 -0.000004 18 H -0.870792 1.882585 13.006985 0.091224 1.194945 0.86335696E+01 0.87136851E+02 1.913925 1.756376 -1.195264 2.304000 0.995316 3.825686 11.169840 0.452917 1.339910 -0.694809 -0.031966 -0.015531 0.027391 0.044870 0.004952 -0.001667 -0.000710 0.006718 0.031652 -0.011261 0.000388 0.010873 1.981574 2.422896 0.393224 -0.456360 1.589957 -0.204140 1.931869 -0.000006 19 H 0.423614 2.980991 9.540794 0.090114 1.086093 0.77168925E+01 0.75429301E+02 1.772577 1.642834 -0.972749 2.409289 0.997576 3.626074 10.284346 0.477785 1.311523 -0.701322 -0.004619 0.008718 -0.046494 0.047529 0.008545 -0.006090 -0.009410 0.010706 0.041420 -0.018012 -0.002260 0.020273 1.845527 1.592732 0.005774 0.254088 1.465822 0.002590 2.478028 -0.000003 20 H 2.082567 6.018168 0.523301 0.127111 0.958357 0.68824196E+01 0.66323841E+02 1.715205 1.618337 -1.289351 2.277005 0.993974 3.752655 11.077196 0.445399 1.427013 -0.676859 0.004272 0.003976 0.033228 0.033737 0.004961 0.002073 0.002386 0.018877 0.018380 -0.013894 0.004291 0.009603 1.760954 1.578802 0.040849 0.168516 1.343277 -0.036866 2.360783 -0.000002 21 H 2.418455 3.669610 10.414759 0.134635 0.922088 0.66169881E+01 0.62822724E+02 1.646591 1.568706 -1.079797 2.382382 0.996768 3.534543 10.185818 0.462589 1.394614 -0.684216 0.024633 0.015089 -0.019865 0.035058 0.008805 0.003780 -0.007312 0.010439 0.025167 -0.017086 0.006022 0.011064 1.680873 1.856279 0.223635 -0.306285 1.472222 -0.148195 1.714118 -0.000000 22 H 3.961101 3.869059 12.263845 0.116124 0.850982 0.62492656E+01 0.58620944E+02 1.573204 1.531972 -1.039001 2.394793 0.996244 3.602375 10.394915 0.463637 1.408328 -0.681014 0.026995 0.010028 -0.020040 0.035084 0.005173 -0.001830 -0.002032 0.015834 0.013596 -0.011849 0.003276 0.008573 1.592892 1.742786 0.145289 -0.179308 1.335542 -0.109255 1.700349 -0.000001 23 H -0.963172 6.465124 7.118506 0.134333 0.906243 0.63670694E+01 0.59208081E+02 1.566430 1.493159 -0.816917 2.508571 0.999559 3.257063 8.957535 0.501604 1.313118 -0.702370 -0.029103 -0.016573 -0.022785 0.040507 0.010131 0.007400 -0.000846 0.006628 0.007113 -0.013573 0.000858 0.012715 1.592086 1.637883 0.217138 0.308228 1.506073 0.168182 1.632302 -0.000008 24 H -0.529678 5.716472 9.404574 0.124930 1.017857 0.74095450E+01 0.72733951E+02 1.782625 1.678194 -1.365154 2.236989 0.992995 3.856432 11.489475 0.437760 1.425358 -0.677048 -0.016695 -0.030826 0.010771 0.036674 0.015078 0.008554 -0.003784 -0.016328 0.013389 -0.022571 0.007500 0.015072 1.824988 1.713069 0.315604 -0.153184 2.048788 -0.364750 1.713106 -0.000004 25 H 3.422297 7.431263 10.912434 0.121347 1.076194 0.77479119E+01 0.76819322E+02 1.844984 1.710585 -1.350419 2.243487 0.992730 3.871402 11.547636 0.436198 1.416238 -0.678929 0.028184 0.010020 -0.015298 0.033597 0.006340 0.003561 -0.002245 0.020676 0.018379 -0.015646 0.004769 0.010878 1.900745 2.187028 0.239906 -0.560149 1.530979 -0.228361 1.984228 -0.000001 26 H 3.626038 6.970611 13.286169 0.137940 1.059460 0.78256465E+01 0.75926959E+02 1.691781 1.623115 -0.796800 2.521714 0.999661 3.201141 8.728640 0.500059 1.262436 -0.715814 0.034770 0.005314 0.020609 0.040767 0.007137 0.006100 -0.001674 0.021208 0.008670 -0.014911 0.000906 0.014005 1.693464 1.997687 0.027971 0.366352 1.382595 -0.008757 1.700111 -0.000004 27 H 4.094808 12.126987 5.065765 0.091224 1.194944 0.86335682E+01 0.87136838E+02 1.913925 1.756376 -1.195265 2.304000 0.995316 3.825686 11.169842 0.452917 1.339911 -0.694809 -0.031966 0.030398 -0.008212 0.044870 -0.002849 0.004380 0.004010 -0.011618 -0.023354 -0.011260 0.000388 0.010873 1.981574 2.422895 -0.539981 0.267038 2.009190 -0.096218 1.512637 -0.000006 28 H 5.389214 8.496404 5.265374 0.090114 1.086094 0.77169022E+01 0.75429418E+02 1.772578 1.642835 -0.972749 2.409288 0.997576 3.626075 10.284350 0.477785 1.311523 -0.701322 -0.004619 -0.047199 -0.003149 0.047529 -0.008028 0.006757 -0.001948 -0.018281 -0.045539 -0.018012 -0.002260 0.020273 1.845529 1.592733 0.244626 0.068936 2.413872 0.246643 1.529982 -0.000003 29 H 7.048167 -0.993541 5.958613 0.127110 0.958357 0.68824134E+01 0.66323765E+02 1.715205 1.618336 -1.289351 2.277005 0.993973 3.752656 11.077197 0.445400 1.427013 -0.676859 0.004272 0.031188 0.012134 0.033737 0.000771 0.005321 0.006587 0.002559 -0.030575 -0.013894 0.004291 0.009603 1.760954 1.578802 0.153012 0.081570 2.315346 0.213370 1.388713 -0.000002 30 H 7.384055 9.171104 6.150130 0.134635 0.922089 0.66169979E+01 0.62822841E+02 1.646592 1.568707 -1.079799 2.382381 0.996768 3.534546 10.185829 0.462589 1.394614 -0.684216 0.024633 -0.022999 0.009660 0.035058 0.001466 0.009470 -0.002105 -0.009788 -0.035514 -0.017086 0.006022 0.011064 1.680874 1.856280 -0.352367 0.140219 1.770642 -0.071374 1.415700 -0.000000 31 H -1.004499 10.912086 6.804256 0.116122 0.850988 0.62493260E+01 0.58621659E+02 1.573213 1.531979 -1.039008 2.394789 0.996244 3.602394 10.394987 0.463636 1.408328 -0.681013 0.026995 -0.021907 0.004716 0.035084 -0.003062 0.004553 0.001773 0.001053 -0.030749 -0.011849 0.003276 0.008573 1.592901 1.742796 -0.209871 0.096002 1.730441 -0.007601 1.305466 -0.000001 32 H 3.973920 5.172898 5.451497 0.134333 0.906243 0.63670726E+01 0.59208110E+02 1.566430 1.493159 -0.816917 2.508571 0.999559 3.257063 8.957531 0.501604 1.313117 -0.702370 0.029103 0.017934 0.021730 0.040507 0.004641 0.011656 0.000918 -0.000224 -0.013442 -0.013573 0.000858 0.012715 1.592085 1.637882 0.244364 0.287122 1.543249 0.177752 1.595125 -0.000008 33 H 3.540426 2.772371 5.606599 0.124929 1.017856 0.74095409E+01 0.72733907E+02 1.782625 1.678194 -1.365154 2.236989 0.992995 3.856432 11.489478 0.437760 1.425359 -0.677048 0.016695 -0.018116 0.027168 0.036674 0.004525 0.016735 -0.003669 -0.016777 0.012041 -0.022571 0.007500 0.015072 1.824988 1.713069 -0.227027 0.267451 1.910090 -0.400454 1.851805 -0.000004 34 H -0.411549 1.739612 3.570043 0.121347 1.076193 0.77479073E+01 0.76819270E+02 1.844984 1.710585 -1.350419 2.243487 0.992730 3.871402 11.547638 0.436198 1.416238 -0.678929 -0.028184 0.017313 -0.005890 0.033597 0.001868 0.007027 0.002748 0.001278 -0.039815 -0.015646 0.004769 0.010878 1.900745 2.187029 -0.602271 0.092687 2.066323 -0.090549 1.448883 -0.000001 35 H 9.315910 -0.674015 3.424382 0.137941 1.059458 0.78256321E+01 0.75926779E+02 1.691779 1.623112 -0.796800 2.521714 0.999661 3.201139 8.728630 0.500059 1.262435 -0.715814 -0.034770 -0.018633 -0.010284 0.040767 0.004128 0.008432 0.002141 0.006389 -0.035786 -0.014911 0.000906 0.014005 1.693462 1.997684 0.347811 0.118419 1.684603 0.068988 1.398098 -0.000004 36 H 8.847140 8.572320 0.480142 0.091224 1.194945 0.86335697E+01 0.87136857E+02 1.913926 1.756376 -1.195264 2.304000 0.995316 3.825686 11.169842 0.452917 1.339911 -0.694809 0.031966 0.015531 -0.027391 0.044870 0.004952 -0.001667 -0.000710 0.006718 0.031652 -0.011261 0.000388 0.010873 1.981574 2.422897 0.393224 -0.456360 1.589957 -0.204140 1.931869 -0.000006 37 H 7.552734 7.473914 3.946333 0.090114 1.086092 0.77168894E+01 0.75429260E+02 1.772576 1.642833 -0.972748 2.409289 0.997576 3.626073 10.284341 0.477785 1.311523 -0.701322 0.004619 -0.008718 0.046494 0.047529 0.008545 -0.006090 -0.009409 0.010706 0.041420 -0.018012 -0.002260 0.020273 1.845527 1.592731 0.005774 0.254088 1.465821 0.002590 2.478027 -0.000003 38 H 5.893781 4.436737 12.963826 0.127110 0.958357 0.68824193E+01 0.66323836E+02 1.715206 1.618337 -1.289351 2.277005 0.993974 3.752655 11.077195 0.445399 1.427013 -0.676859 -0.004272 -0.003976 -0.033228 0.033737 0.004961 0.002074 0.002386 0.018877 0.018380 -0.013894 0.004291 0.009603 1.760954 1.578803 0.040849 0.168516 1.343277 -0.036866 2.360783 -0.000002 39 H 5.557893 6.785295 3.072368 0.134635 0.922089 0.66169975E+01 0.62822834E+02 1.646592 1.568707 -1.079799 2.382381 0.996768 3.534546 10.185828 0.462589 1.394614 -0.684216 -0.024633 -0.015089 0.019865 0.035058 0.008805 0.003780 -0.007312 0.010439 0.025167 -0.017086 0.006022 0.011064 1.680874 1.856280 0.223636 -0.306285 1.472222 -0.148195 1.714119 -0.000000 40 H 4.015247 6.585846 1.223282 0.116122 0.850989 0.62493286E+01 0.58621688E+02 1.573213 1.531979 -1.039007 2.394789 0.996244 3.602394 10.394986 0.463636 1.408328 -0.681014 -0.026995 -0.010028 0.020040 0.035084 0.005173 -0.001830 -0.002032 0.015834 0.013596 -0.011850 0.003276 0.008573 1.592901 1.742796 0.145291 -0.179312 1.335548 -0.109257 1.700359 -0.000001 41 C 7.331691 1.957676 7.515702 0.595531 23.222128 0.25460521E+03 0.53271533E+04 7.612469 5.713790 -0.101790 2.016598 0.999528 23.061545 66.158933 0.608787 0.480853 -1.009100 -0.005254 -0.018076 0.052055 0.055354 -0.055051 -0.012428 0.037846 -0.052834 -0.165940 -0.067589 -0.030888 0.098477 8.984024 7.486602 1.895690 -0.237580 7.033522 -2.885684 12.431946 -0.000010 42 C 7.481633 2.581341 6.198818 -0.129269 47.124690 0.56049155E+03 0.13961416E+05 11.340338 7.878908 -0.050649 1.952719 0.999447 30.155994 87.591426 0.592041 0.415331 -1.070981 -0.006875 0.026868 -0.034715 0.044433 0.016228 0.027708 0.006804 0.035032 0.014022 -0.027142 -0.015550 0.042692 14.445282 8.464612 2.579654 -1.772947 12.102511 -8.395076 22.768722 -0.000023 43 C 8.292982 3.612033 5.816998 -0.107302 33.543078 0.44695625E+03 0.10632598E+05 9.163862 7.141280 0.000588 1.969435 0.999613 29.927003 87.932870 0.601746 0.427876 -1.051866 -0.005426 0.011135 -0.023444 0.026515 -0.004027 0.000163 0.006385 0.011834 -0.007066 -0.010636 0.001949 0.008686 10.513619 8.162789 2.193525 1.136864 9.041656 -3.178236 14.336411 -0.000026 44 C 8.043998 4.043467 4.492157 -0.191969 37.256204 0.50565205E+03 0.12449911E+05 9.892134 7.629343 -0.171902 1.897354 0.998888 32.048858 96.919727 0.576286 0.431672 -1.045823 0.005653 -0.001485 0.036331 0.036798 0.001006 0.010758 0.005599 -0.030032 0.023560 -0.022752 0.005756 0.016996 11.356345 9.154212 2.041309 2.324428 9.470012 -3.201797 15.444809 -0.000030 45 C 7.045777 3.327285 3.875121 0.004441 44.905577 0.51013410E+03 0.12470806E+05 11.148093 7.634705 -0.120302 1.944516 0.999367 29.117734 85.101084 0.584742 0.428481 -1.057612 -0.008566 0.005391 -0.012209 0.015859 0.009202 0.001135 -0.012917 0.030876 0.039160 -0.028434 0.010668 0.017766 14.298886 10.693926 0.325097 6.966072 8.080052 -3.327275 24.122680 -0.000017 46 C 6.531776 3.470654 2.519665 -0.005839 44.691899 0.50769672E+03 0.12408669E+05 11.141420 7.633058 -0.164355 1.928545 0.999276 29.298192 85.897490 0.582319 0.430352 -1.055413 0.002116 -0.001714 0.014285 0.014542 0.020307 0.003363 -0.008004 0.007368 0.073650 -0.034091 0.008007 0.026084 14.250210 12.052988 -0.580037 6.549813 6.488853 -3.341212 24.208789 -0.000012 47 C 5.267653 3.291592 2.042895 -0.165961 35.805255 0.46740297E+03 0.11292619E+05 9.666116 7.339158 -0.128205 1.923412 0.998322 31.165662 93.593217 0.586639 0.432148 -1.044744 -0.007824 -0.000355 -0.035085 0.035949 0.002698 0.004901 0.003602 -0.002761 0.021038 -0.007105 -0.003172 0.010276 11.114297 11.359786 0.991610 -0.076965 5.800821 -2.576807 16.182283 -0.000005 48 C 5.149063 3.551727 0.672064 -0.108182 31.886758 0.42722772E+03 0.10065953E+05 8.893948 6.994153 -0.008862 1.970059 0.999492 29.802280 87.620961 0.605436 0.429380 -1.049197 0.002819 -0.013233 0.022073 0.025890 0.004410 0.005064 0.007417 -0.009972 -0.002325 -0.008152 -0.004618 0.012770 10.053936 9.665761 0.755743 -0.257963 5.449690 -2.244567 15.046358 -0.000007 49 C 6.340031 3.915293 0.102637 -0.112996 46.656757 0.55459541E+03 0.13790613E+05 11.365369 7.879495 -0.173151 1.918946 0.998937 30.032469 87.416425 0.586742 0.419809 -1.067142 -0.009000 -0.017857 0.034705 0.040054 0.002698 0.024103 0.003885 0.041905 0.009669 -0.023171 -0.013860 0.037031 14.695704 10.560668 1.458903 -5.047911 6.955554 -4.333772 26.570891 -0.000012 50 C 5.693887 0.787689 12.186698 0.606976 23.501705 0.25372617E+03 0.53014296E+04 7.705067 5.719131 -0.099466 2.022061 0.999524 22.831624 65.343586 0.606390 0.483422 -1.008278 0.011771 0.006652 -0.052921 0.054621 -0.013257 0.000567 0.033021 -0.131533 -0.204633 -0.074683 -0.032645 0.107328 9.223507 8.718941 0.480679 -1.517429 4.652835 -1.575348 14.298746 -0.000001 51 C 3.200652 -1.069193 8.223911 0.097933 27.281498 0.33109176E+03 0.73127671E+04 8.041006 6.171483 0.258466 2.104695 0.999725 26.032998 73.891806 0.642852 0.431382 -1.048906 -0.012226 0.049571 0.004379 0.051244 -0.017418 -0.020279 -0.001540 -0.003835 0.074935 -0.034677 0.000404 0.034273 9.151750 11.879332 1.053765 2.897959 10.164423 1.427002 5.411494 -0.000029 52 C 2.440051 1.047950 8.106033 0.083076 27.371754 0.34289935E+03 0.76403684E+04 8.062115 6.298786 0.174335 2.072432 0.999577 26.356174 75.143817 0.633549 0.433889 -1.047364 0.023910 -0.046866 0.008581 0.053308 -0.001983 -0.020749 -0.015626 -0.043647 0.022154 -0.036965 0.005407 0.031558 9.153448 11.842121 0.879895 2.945639 9.738817 1.210302 5.879405 -0.000011 53 C 2.005181 -1.568164 7.686583 -0.187542 33.752189 0.46271922E+03 0.11090288E+05 9.212970 7.272790 -0.004547 1.980756 0.998085 29.936815 87.952048 0.596163 0.428663 -1.052624 0.007790 -0.003735 -0.008093 0.011838 0.010429 -0.010628 0.027488 -0.000136 0.042886 -0.033915 0.000590 0.033325 10.443913 14.364981 1.238929 3.417892 10.738751 1.421010 6.228008 -0.000021 54 C 1.231814 0.653330 7.573966 -0.188128 34.198016 0.47020085E+03 0.11314977E+05 9.306565 7.348310 -0.036914 1.969283 0.997932 30.027821 88.399139 0.591035 0.430648 -1.051400 -0.006157 0.002875 0.007574 0.010176 -0.007713 -0.003883 -0.013233 0.013393 0.031183 -0.021316 0.004760 0.016556 10.695167 13.060694 2.339890 3.144263 12.261321 1.912170 6.763486 -0.000015 55 C 0.986398 -0.702297 7.397554 0.177567 31.341580 0.38300677E+03 0.87478535E+04 8.979729 6.732849 -0.251840 1.950332 0.999257 25.678816 73.423578 0.604211 0.443836 -1.044478 -0.020156 -0.005581 0.001644 0.020979 -0.000600 0.004975 0.007395 0.002502 0.002156 -0.009357 0.000668 0.008689 10.872885 14.989271 3.203086 3.531005 11.488623 1.883061 6.140761 -0.000021 56 C -0.322312 -1.118993 6.862520 -0.115047 35.577319 0.44514939E+03 0.10590771E+05 9.703713 7.219144 -0.111300 1.956814 0.997556 29.294556 86.395327 0.586391 0.439033 -1.043948 0.015356 0.014223 0.017589 0.027340 -0.016965 -0.013300 0.001598 0.020384 0.045700 -0.028081 0.001640 0.026441 12.023874 15.692321 5.946844 3.495494 13.422980 2.834118 6.956321 -0.000020 57 C 5.610257 3.664544 9.717610 0.595531 23.222146 0.25460527E+03 0.53271549E+04 7.612472 5.713790 -0.101790 2.016598 0.999528 23.061546 66.158935 0.608787 0.480853 -1.009100 0.005254 -0.054917 0.004528 0.055354 0.001689 -0.056411 0.006733 0.068029 0.196649 -0.067589 -0.030888 0.098477 8.984030 7.486600 -0.702677 1.776609 13.489819 -1.223676 5.975670 -0.000010 58 C 5.460315 5.095327 9.441933 -0.129269 47.124702 0.56049126E+03 0.13961406E+05 11.340338 7.878905 -0.050648 1.952719 0.999447 30.155988 87.591396 0.592041 0.415331 -1.070981 0.006875 0.040317 -0.017365 0.044433 0.022788 0.022623 0.011880 0.015315 -0.045128 -0.027142 -0.015550 0.042692 14.445285 8.464610 -2.360074 2.056212 26.159431 -4.776467 8.711814 -0.000023 59 C 4.648966 5.722042 8.538970 -0.107301 33.543088 0.44695641E+03 0.10632602E+05 9.163862 7.141280 0.000589 1.969435 0.999613 29.927000 87.932852 0.601746 0.427876 -1.051866 0.005426 0.025479 -0.004939 0.026515 0.001161 -0.003860 0.006167 0.012681 -0.004524 -0.010636 0.001949 0.008686 10.513620 8.162787 0.554126 2.407686 15.541974 -1.504889 7.836099 -0.000026 60 C 4.897950 7.112609 8.451438 -0.191969 37.256203 0.50565220E+03 0.12449916E+05 9.892135 7.629345 -0.171902 1.897354 0.998888 32.048859 96.919735 0.576285 0.431672 -1.045823 -0.005653 -0.035554 -0.007619 0.036798 0.010167 0.003656 0.004122 -0.024293 0.040775 -0.022752 0.005756 0.016996 11.356344 9.154211 1.742138 2.556335 16.619473 -1.361342 8.295347 -0.000030 61 C 5.896171 7.531620 9.298835 0.004441 44.905564 0.51013417E+03 0.12470808E+05 11.148091 7.634705 -0.120302 1.944516 0.999367 29.117730 85.101070 0.584742 0.428481 -1.057612 0.008566 0.013168 -0.002177 0.015859 -0.001195 0.009195 -0.002858 -0.008203 -0.078076 -0.028433 0.010668 0.017766 14.298882 10.693920 6.665075 2.051461 24.732220 0.959422 7.470507 -0.000017 62 C 6.410172 8.880022 9.497905 -0.005839 44.691889 0.50769677E+03 0.12408670E+05 11.141418 7.633058 -0.164355 1.928545 0.999276 29.298187 85.897469 0.582319 0.430352 -1.055413 -0.002116 -0.014261 -0.001901 0.014542 -0.001806 0.020504 0.002771 -0.034488 -0.051917 -0.034091 0.008007 0.026084 14.250207 12.052985 6.487613 1.071131 24.720816 1.352165 5.976820 -0.000012 63 C 7.674295 9.297099 9.790171 -0.165961 35.805232 0.46740283E+03 0.11292615E+05 9.666112 7.339157 -0.128205 1.923412 0.998322 31.165662 93.593220 0.586639 0.432148 -1.044744 0.007824 0.033889 0.009090 0.035949 0.004074 0.003835 0.005361 -0.009592 0.000546 -0.007105 -0.003172 0.010276 11.114291 11.359785 -0.321743 0.941112 16.781288 0.249853 5.201800 -0.000005 64 C 7.792885 10.689500 9.879995 -0.108183 31.886745 0.42722768E+03 0.10065951E+05 8.893945 6.994153 -0.008861 1.970059 0.999492 29.802280 87.620949 0.605436 0.429380 -1.049197 -0.002819 -0.024675 0.007313 0.025890 0.003805 0.005533 0.005011 -0.000624 0.025720 -0.008152 -0.004618 0.012770 10.053931 9.665759 -0.438228 0.667572 15.533715 0.351325 4.962320 -0.000007 65 C 6.601917 11.331584 9.669865 -0.112996 46.656718 0.55459517E+03 0.13790605E+05 11.365362 7.879493 -0.173151 1.918946 0.998937 30.032465 87.416403 0.586742 0.419809 -1.067142 0.009000 -0.038061 0.008642 0.040054 0.022670 0.008622 0.009627 0.019596 -0.057256 -0.023171 -0.013860 0.037031 14.695692 10.560664 -5.252227 0.154406 27.444356 0.940588 6.082057 -0.000012 66 C 7.248061 -1.150650 9.686185 0.606976 23.501705 0.25372626E+03 0.53014319E+04 7.705067 5.719133 -0.099466 2.022061 0.999524 22.831622 65.343579 0.606390 0.483422 -1.008278 -0.011771 0.052908 0.006751 0.054621 0.003854 -0.012697 -0.011664 0.042048 0.316110 -0.074683 -0.032645 0.107328 9.223507 8.718939 -1.589348 0.087211 14.459920 0.949254 4.491662 -0.000001 67 C -0.189904 2.224102 12.472356 0.097933 27.281501 0.33109165E+03 0.73127643E+04 8.041007 6.171482 0.258466 2.104695 0.999725 26.032999 73.891810 0.642852 0.431382 -1.048906 0.012226 0.008117 -0.049097 0.051244 -0.015297 -0.021923 0.007234 -0.037920 -0.027317 -0.034677 0.000404 0.034272 9.151752 11.879347 2.543764 1.742953 5.017854 0.102142 10.558054 -0.000029 68 C 0.570697 2.866058 10.451444 0.083076 27.371759 0.34289960E+03 0.76403755E+04 8.062118 6.298790 0.174333 2.072431 0.999577 26.356186 75.143869 0.633549 0.433889 -1.047364 -0.023910 -0.019994 0.043247 0.053308 -0.019600 -0.007093 -0.016278 -0.041113 0.029755 -0.036965 0.005407 0.031558 9.153450 11.842124 2.633280 1.586458 5.534869 0.128095 10.083355 -0.000011 69 C 1.005567 2.620071 13.089526 -0.187542 33.752223 0.46271934E+03 0.11090292E+05 9.212975 7.272791 -0.004547 1.980756 0.998085 29.936816 87.952052 0.596163 0.428663 -1.052624 -0.007790 0.006906 0.005635 0.011838 -0.012893 0.007450 0.029231 -0.006910 0.022564 -0.033915 0.000590 0.033325 10.443923 14.365009 3.001123 2.051890 5.822211 0.155364 11.144548 -0.000021 70 C 1.778934 3.282948 10.966248 -0.188128 34.198010 0.47020091E+03 0.11314978E+05 9.306564 7.348311 -0.036915 1.969283 0.997932 30.027820 88.399136 0.591035 0.430648 -1.051401 0.006157 -0.006618 -0.004673 0.010176 -0.001837 -0.008438 -0.006207 -0.013899 -0.050694 -0.021316 0.004760 0.016556 10.695165 13.060691 2.461656 3.049868 6.181874 0.347160 12.842930 -0.000015 71 C 2.024350 3.115834 12.323053 0.177567 31.341589 0.38300675E+03 0.87478528E+04 8.979731 6.732849 -0.251840 1.950333 0.999257 25.678815 73.423573 0.604211 0.443836 -1.044478 0.020156 -0.002984 0.004995 0.020979 0.004967 0.000660 0.007038 0.003889 0.006316 -0.009357 0.000668 0.008689 10.872889 14.989284 2.621001 3.982231 5.563887 0.357879 12.065496 -0.000021 72 C 3.333060 3.530094 12.859976 -0.115047 35.577322 0.44514908E+03 0.10590763E+05 9.703713 7.219142 -0.111300 1.956813 0.997556 29.294557 86.395331 0.586391 0.439033 -1.043948 -0.015356 -0.013487 -0.018159 0.027340 -0.008651 -0.019745 0.009377 -0.009832 -0.044950 -0.028081 0.001640 0.026441 12.023876 15.692323 1.902593 6.630507 5.989755 0.920613 14.389550 -0.000020 73 C 0.644657 8.497229 5.971425 0.595531 23.222132 0.25460525E+03 0.53271546E+04 7.612470 5.713791 -0.101791 2.016597 0.999528 23.061549 66.158952 0.608787 0.480853 -1.009100 0.005254 0.018076 -0.052055 0.055354 -0.055051 -0.012427 0.037846 -0.052834 -0.165940 -0.067589 -0.030888 0.098477 8.984026 7.486604 1.895691 -0.237581 7.033524 -2.885685 12.431949 -0.000010 74 C 0.494715 7.873564 7.288309 -0.129269 47.124698 0.56049161E+03 0.13961418E+05 11.340339 7.878909 -0.050649 1.952718 0.999447 30.155996 87.591436 0.592040 0.415331 -1.070981 0.006875 -0.026868 0.034715 0.044433 0.016228 0.027708 0.006805 0.035032 0.014022 -0.027142 -0.015550 0.042692 14.445284 8.464613 2.579654 -1.772947 12.102513 -8.395078 22.768727 -0.000023 75 C -0.316634 6.842872 7.670129 -0.107302 33.543084 0.44695635E+03 0.10632601E+05 9.163863 7.141281 0.000587 1.969434 0.999613 29.927005 87.932880 0.601746 0.427876 -1.051866 0.005426 -0.011135 0.023444 0.026515 -0.004027 0.000162 0.006385 0.011834 -0.007066 -0.010636 0.001949 0.008687 10.513621 8.162790 2.193526 1.136864 9.041657 -3.178237 14.336414 -0.000026 76 C -0.067650 6.411438 8.994970 -0.191969 37.256207 0.50565209E+03 0.12449913E+05 9.892135 7.629344 -0.171902 1.897354 0.998888 32.048859 96.919732 0.576286 0.431672 -1.045823 -0.005653 0.001485 -0.036331 0.036798 0.001006 0.010758 0.005599 -0.030031 0.023560 -0.022752 0.005756 0.016996 11.356346 9.154213 2.041309 2.324429 9.470013 -3.201798 15.444811 -0.000030 77 C 0.930571 7.127620 9.612006 0.004441 44.905576 0.51013408E+03 0.12470805E+05 11.148092 7.634704 -0.120302 1.944516 0.999367 29.117733 85.101077 0.584742 0.428481 -1.057612 0.008566 -0.005391 0.012209 0.015859 0.009202 0.001135 -0.012917 0.030876 0.039160 -0.028434 0.010668 0.017766 14.298885 10.693925 0.325097 6.966071 8.080052 -3.327276 24.122680 -0.000017 78 C 1.444572 6.984251 10.967462 -0.005839 44.691895 0.50769666E+03 0.12408667E+05 11.141420 7.633058 -0.164355 1.928545 0.999276 29.298190 85.897485 0.582319 0.430352 -1.055413 -0.002116 0.001714 -0.014285 0.014542 0.020307 0.003363 -0.008004 0.007368 0.073649 -0.034091 0.008007 0.026084 14.250210 12.052987 -0.580037 6.549812 6.488853 -3.341213 24.208790 -0.000012 79 C 2.708695 7.163313 11.444232 -0.165961 35.805255 0.46740299E+03 0.11292620E+05 9.666116 7.339158 -0.128204 1.923413 0.998322 31.165660 93.593210 0.586639 0.432148 -1.044744 0.007824 0.000355 0.035085 0.035949 0.002698 0.004901 0.003602 -0.002762 0.021038 -0.007105 -0.003171 0.010276 11.114297 11.359787 0.991610 -0.076966 5.800821 -2.576808 16.182284 -0.000005 80 C 2.827285 6.903178 12.815063 -0.108181 31.886711 0.42722693E+03 0.10065929E+05 8.893938 6.994146 -0.008859 1.970060 0.999492 29.802252 87.620843 0.605437 0.429380 -1.049197 -0.002819 0.013233 -0.022073 0.025890 0.004410 0.005064 0.007417 -0.009972 -0.002325 -0.008152 -0.004618 0.012770 10.053924 9.665750 0.755742 -0.257963 5.449684 -2.244564 15.046338 -0.000007 81 C 1.636317 6.539612 13.384490 -0.112997 46.656799 0.55459593E+03 0.13790630E+05 11.365377 7.879500 -0.173152 1.918945 0.998937 30.032483 87.416489 0.586741 0.419809 -1.067142 0.009000 0.017857 -0.034705 0.040054 0.002698 0.024103 0.003885 0.041905 0.009669 -0.023171 -0.013860 0.037031 14.695716 10.560674 1.458904 -5.047915 6.955559 -4.333776 26.570916 -0.000012 82 C 2.282461 9.667216 1.300429 0.606976 23.501713 0.25372625E+03 0.53014321E+04 7.705069 5.719133 -0.099468 2.022060 0.999524 22.831632 65.343621 0.606390 0.483422 -1.008278 -0.011771 -0.006652 0.052921 0.054621 -0.013257 0.000567 0.033021 -0.131533 -0.204633 -0.074683 -0.032645 0.107328 9.223510 8.718942 0.480679 -1.517429 4.652836 -1.575349 14.298752 -0.000001 83 C 4.775696 11.524098 5.263216 0.097933 27.281496 0.33109171E+03 0.73127658E+04 8.041005 6.171482 0.258467 2.104695 0.999725 26.032997 73.891800 0.642852 0.431382 -1.048906 0.012226 -0.049571 -0.004379 0.051244 -0.017418 -0.020279 -0.001541 -0.003835 0.074935 -0.034677 0.000404 0.034272 9.151749 11.879332 1.053765 2.897959 10.164422 1.427002 5.411493 -0.000028 84 C 5.536297 9.406955 5.381094 0.083076 27.371747 0.34289927E+03 0.76403662E+04 8.062114 6.298786 0.174335 2.072432 0.999577 26.356171 75.143810 0.633549 0.433889 -1.047364 -0.023910 0.046866 -0.008581 0.053308 -0.001983 -0.020749 -0.015626 -0.043647 0.022154 -0.036965 0.005407 0.031558 9.153446 11.842119 0.879894 2.945638 9.738815 1.210302 5.879404 -0.000011 85 C 5.971167 12.023069 5.800544 -0.187542 33.752192 0.46271919E+03 0.11090288E+05 9.212971 7.272791 -0.004548 1.980755 0.998085 29.936818 87.952065 0.596163 0.428663 -1.052624 -0.007790 0.003735 0.008093 0.011838 0.010429 -0.010628 0.027488 -0.000136 0.042886 -0.033915 0.000590 0.033325 10.443916 14.364981 1.238931 3.417893 10.738757 1.421012 6.228009 -0.000020 86 C 6.744534 9.801575 5.913161 -0.188129 34.198032 0.47020131E+03 0.11314991E+05 9.306568 7.348315 -0.036917 1.969282 0.997932 30.027842 88.399233 0.591034 0.430649 -1.051400 0.006157 -0.002875 -0.007574 0.010176 -0.007714 -0.003883 -0.013233 0.013393 0.031183 -0.021316 0.004760 0.016556 10.695169 13.060696 2.339884 3.144262 12.261321 1.912168 6.763488 -0.000015 87 C 6.989950 11.157202 6.089573 0.177564 31.341670 0.38300813E+03 0.87478917E+04 8.979745 6.732860 -0.251838 1.950332 0.999257 25.678855 73.423703 0.604210 0.443836 -1.044478 0.020155 0.005581 -0.001644 0.020978 -0.000599 0.004975 0.007396 0.002502 0.002155 -0.009357 0.000668 0.008689 10.872907 14.989304 3.203096 3.531015 11.488644 1.883066 6.140772 -0.000021 88 C 8.298660 11.573898 6.624607 -0.115024 35.576722 0.44514051E+03 0.10590503E+05 9.703585 7.219055 -0.111278 1.956825 0.997556 29.294247 86.394051 0.586397 0.439031 -1.043949 -0.015356 -0.014222 -0.017588 0.027339 -0.016965 -0.013300 0.001598 0.020384 0.045699 -0.028081 0.001640 0.026440 12.023704 15.692088 5.946725 3.495441 13.422798 2.834066 6.956227 -0.000020 89 C 2.366091 6.790361 3.769517 0.595531 23.222146 0.25460526E+03 0.53271547E+04 7.612473 5.713791 -0.101791 2.016598 0.999528 23.061547 66.158944 0.608787 0.480853 -1.009100 -0.005254 0.054917 -0.004528 0.055354 0.001689 -0.056411 0.006733 0.068029 0.196649 -0.067589 -0.030888 0.098477 8.984031 7.486601 -0.702677 1.776609 13.489821 -1.223676 5.975671 -0.000010 90 C 2.516033 5.359578 4.045194 -0.129269 47.124718 0.56049142E+03 0.13961412E+05 11.340342 7.878907 -0.050649 1.952718 0.999447 30.155993 87.591424 0.592041 0.415331 -1.070981 -0.006875 -0.040317 0.017365 0.044433 0.022788 0.022623 0.011880 0.015315 -0.045128 -0.027142 -0.015550 0.042692 14.445291 8.464612 -2.360074 2.056212 26.159444 -4.776469 8.711816 -0.000023 91 C 3.327382 4.732863 4.948157 -0.107301 33.543088 0.44695640E+03 0.10632602E+05 9.163863 7.141281 0.000588 1.969435 0.999613 29.926999 87.932853 0.601746 0.427876 -1.051866 -0.005426 -0.025479 0.004939 0.026515 0.001161 -0.003860 0.006167 0.012681 -0.004524 -0.010636 0.001949 0.008687 10.513621 8.162788 0.554125 2.407686 15.541977 -1.504890 7.836100 -0.000025 92 C 3.078398 3.342296 5.035689 -0.191969 37.256208 0.50565227E+03 0.12449918E+05 9.892135 7.629345 -0.171902 1.897354 0.998888 32.048862 96.919746 0.576285 0.431672 -1.045823 0.005653 0.035554 0.007620 0.036798 0.010167 0.003656 0.004122 -0.024293 0.040775 -0.022752 0.005756 0.016996 11.356345 9.154211 1.742138 2.556335 16.619476 -1.361342 8.295347 -0.000030 93 C 2.080177 2.923285 4.188292 0.004441 44.905577 0.51013433E+03 0.12470812E+05 11.148092 7.634706 -0.120302 1.944516 0.999367 29.117735 85.101084 0.584742 0.428481 -1.057612 -0.008566 -0.013168 0.002177 0.015859 -0.001195 0.009195 -0.002857 -0.008203 -0.078076 -0.028434 0.010668 0.017766 14.298885 10.693921 6.665076 2.051461 24.732225 0.959422 7.470507 -0.000017 94 C 1.566176 1.574883 3.989222 -0.005839 44.691891 0.50769677E+03 0.12408670E+05 11.141419 7.633059 -0.164355 1.928545 0.999276 29.298187 85.897473 0.582319 0.430352 -1.055413 0.002116 0.014261 0.001901 0.014542 -0.001806 0.020504 0.002771 -0.034488 -0.051916 -0.034091 0.008007 0.026083 14.250209 12.052985 6.487613 1.071131 24.720821 1.352165 5.976821 -0.000012 95 C 0.302053 1.157806 3.696956 -0.165961 35.805231 0.46740282E+03 0.11292615E+05 9.666111 7.339156 -0.128205 1.923413 0.998322 31.165660 93.593206 0.586639 0.432148 -1.044744 -0.007824 -0.033889 -0.009090 0.035949 0.004074 0.003835 0.005361 -0.009592 0.000546 -0.007105 -0.003171 0.010276 11.114290 11.359784 -0.321744 0.941112 16.781287 0.249853 5.201800 -0.000005 96 C 0.183463 -0.234595 3.607132 -0.108181 31.886702 0.42722697E+03 0.10065930E+05 8.893935 6.994145 -0.008858 1.970060 0.999492 29.802255 87.620843 0.605437 0.429380 -1.049197 0.002819 0.024675 -0.007313 0.025890 0.003805 0.005533 0.005011 -0.000624 0.025720 -0.008152 -0.004618 0.012770 10.053920 9.665750 -0.438227 0.667572 15.533695 0.351325 4.962315 -0.000007 97 C 1.374431 -0.876679 3.817262 -0.112997 46.656753 0.55459559E+03 0.13790619E+05 11.365370 7.879497 -0.173152 1.918945 0.998937 30.032476 87.416457 0.586742 0.419809 -1.067142 -0.009000 0.038061 -0.008642 0.040054 0.022669 0.008622 0.009628 0.019596 -0.057256 -0.023171 -0.013860 0.037031 14.695704 10.560670 -5.252231 0.154406 27.444380 0.940589 6.082061 -0.000012 98 C 0.728287 11.605555 3.800942 0.606976 23.501712 0.25372634E+03 0.53014343E+04 7.705070 5.719134 -0.099468 2.022060 0.999524 22.831630 65.343615 0.606390 0.483422 -1.008278 0.011771 -0.052908 -0.006751 0.054621 0.003854 -0.012697 -0.011664 0.042048 0.316110 -0.074683 -0.032645 0.107328 9.223510 8.718941 -1.589349 0.087211 14.459926 0.949255 4.491663 -0.000001 99 C 8.166252 8.230803 1.014771 0.097933 27.281493 0.33109153E+03 0.73127608E+04 8.041004 6.171480 0.258467 2.104695 0.999725 26.032994 73.891787 0.642852 0.431382 -1.048906 -0.012226 -0.008117 0.049097 0.051244 -0.015297 -0.021924 0.007234 -0.037920 -0.027317 -0.034677 0.000404 0.034272 9.151749 11.879344 2.543763 1.742952 5.017853 0.102142 10.558051 -0.000029 100 C 7.405651 7.588847 3.035683 0.083076 27.371754 0.34289954E+03 0.76403740E+04 8.062117 6.298789 0.174333 2.072431 0.999577 26.356184 75.143864 0.633548 0.433889 -1.047364 0.023910 0.019994 -0.043247 0.053308 -0.019600 -0.007093 -0.016278 -0.041113 0.029755 -0.036965 0.005407 0.031558 9.153448 11.842123 2.633279 1.586457 5.534869 0.128094 10.083353 -0.000011 101 C 6.970781 7.834834 0.397601 -0.187542 33.752225 0.46271932E+03 0.11090292E+05 9.212976 7.272791 -0.004548 1.980755 0.998085 29.936818 87.952065 0.596163 0.428663 -1.052624 0.007790 -0.006907 -0.005635 0.011838 -0.012893 0.007450 0.029232 -0.006910 0.022565 -0.033915 0.000590 0.033325 10.443925 14.365009 3.001123 2.051892 5.822212 0.155364 11.144554 -0.000021 102 C 6.197414 7.171957 2.520879 -0.188129 34.198029 0.47020142E+03 0.11314994E+05 9.306568 7.348316 -0.036917 1.969282 0.997932 30.027844 88.399241 0.591034 0.430649 -1.051400 -0.006157 0.006619 0.004673 0.010176 -0.001837 -0.008438 -0.006207 -0.013900 -0.050694 -0.021316 0.004760 0.016556 10.695167 13.060694 2.461657 3.049862 6.181878 0.347159 12.842931 -0.000014 103 C 5.951998 7.339071 1.164074 0.177565 31.341674 0.38300804E+03 0.87478889E+04 8.979746 6.732859 -0.251838 1.950332 0.999257 25.678851 73.423687 0.604211 0.443836 -1.044478 -0.020155 0.002984 -0.004995 0.020978 0.004967 0.000660 0.007038 0.003889 0.006317 -0.009357 0.000668 0.008689 10.872910 14.989315 2.621007 3.982242 5.563896 0.357881 12.065518 -0.000021 104 C 4.643288 6.924811 0.627151 -0.115024 35.576731 0.44514029E+03 0.10590496E+05 9.703586 7.219053 -0.111278 1.956824 0.997556 29.294252 86.394070 0.586397 0.439031 -1.043949 0.015356 0.013487 0.018158 0.027339 -0.008651 -0.019745 0.009377 -0.009832 -0.044949 -0.028081 0.001640 0.026440 12.023708 15.692092 1.902571 6.630379 5.989681 0.920590 14.389351 -0.000020 105 S 6.406135 2.119056 4.925499 0.127162 111.068179 0.27626359E+04 0.97622360E+05 16.082974 14.481146 1.416755 2.123157 0.999525 64.760535 190.844121 0.608929 0.284652 -1.236304 0.034623 0.070917 0.047006 0.091856 0.104857 0.117716 -0.169573 0.008484 0.769616 -0.307386 -0.025525 0.332911 17.443617 14.309284 1.470757 1.915031 14.901347 -5.805779 23.120219 -0.000042 106 S 7.612352 3.944859 1.265093 0.110232 111.930612 0.28220055E+04 0.10047620E+06 16.267532 14.683501 1.150574 2.038435 0.999794 66.196006 197.247853 0.600438 0.286505 -1.231542 -0.084107 -0.010262 -0.033048 0.090947 0.072459 0.027386 -0.103249 0.246251 0.977741 -0.323394 -0.020094 0.343488 17.799278 15.267937 0.404829 0.425314 10.619509 -4.126878 27.510388 -0.000029 107 S 6.535813 6.213197 10.207058 0.127162 111.068189 0.27626355E+04 0.97622342E+05 16.082975 14.481145 1.416755 2.123157 0.999525 64.760538 190.844131 0.608929 0.284651 -1.236304 -0.034623 -0.027842 -0.080396 0.091856 0.087859 0.130892 -0.054568 -0.438265 -0.570632 -0.307386 -0.025525 0.332911 17.443619 14.309283 1.487909 1.901734 25.412775 -3.099869 12.608800 -0.000042 108 S 5.329596 10.213202 9.351434 0.110233 111.930593 0.28220050E+04 0.10047618E+06 16.267531 14.683500 1.150574 2.038435 0.999794 66.195999 197.247828 0.600438 0.286505 -1.231542 0.084107 0.029446 0.018177 0.090948 0.008458 0.076998 0.057337 -0.377564 -0.893703 -0.323393 -0.020094 0.343487 17.799276 15.267938 0.310964 0.498080 28.453297 0.464003 9.676591 -0.000029 109 S 1.570213 8.335849 8.561628 0.127163 111.068145 0.27626348E+04 0.97622310E+05 16.082971 14.481143 1.416755 2.123157 0.999525 64.760523 190.844074 0.608929 0.284652 -1.236304 -0.034623 -0.070917 -0.047006 0.091856 0.104857 0.117716 -0.169572 0.008485 0.769615 -0.307386 -0.025525 0.332911 17.443614 14.309281 1.470757 1.915030 14.901344 -5.805778 23.120215 -0.000042 110 S 0.363996 6.510046 12.222034 0.110233 111.930606 0.28220051E+04 0.10047619E+06 16.267531 14.683500 1.150574 2.038435 0.999794 66.196004 197.247843 0.600438 0.286505 -1.231542 0.084107 0.010262 0.033047 0.090948 0.072459 0.027387 -0.103249 0.246252 0.977742 -0.323394 -0.020094 0.343488 17.799278 15.267936 0.404829 0.425315 10.619509 -4.126879 27.510389 -0.000029 111 S 1.440535 4.241708 3.280069 0.127163 111.068161 0.27626345E+04 0.97622300E+05 16.082972 14.481142 1.416755 2.123157 0.999525 64.760527 190.844091 0.608930 0.284651 -1.236304 0.034623 0.027842 0.080396 0.091856 0.087858 0.130892 -0.054568 -0.438265 -0.570632 -0.307386 -0.025525 0.332911 17.443617 14.309281 1.487908 1.901733 25.412772 -3.099869 12.608799 -0.000042 112 S 2.646752 0.241703 4.135693 0.110233 111.930586 0.28220045E+04 0.10047616E+06 16.267530 14.683499 1.150574 2.038435 0.999794 66.195996 197.247813 0.600438 0.286505 -1.231542 -0.084107 -0.029446 -0.018177 0.090948 0.008458 0.076998 0.057337 -0.377564 -0.893704 -0.323393 -0.020094 0.343487 17.799276 15.267936 0.310964 0.498079 28.453300 0.464003 9.676590 -0.000029 113 N 3.407665 0.213782 8.463981 -0.200452 34.532859 0.45917566E+03 0.10751215E+05 8.868226 6.931538 0.139450 2.099218 0.997679 26.501668 71.750200 0.666678 0.392384 -1.099478 -0.120492 -0.047098 -0.051683 0.139311 -0.040516 -0.031022 -0.016518 -0.083919 -0.013409 -0.073751 0.012939 0.060812 10.210869 12.595762 0.620033 3.251820 11.693409 1.501017 6.343434 -0.000012 114 N -0.396917 2.311454 11.170039 -0.200452 34.532868 0.45917593E+03 0.10751223E+05 8.868228 6.931540 0.139450 2.099218 0.997679 26.501666 71.750196 0.666677 0.392384 -1.099478 0.120492 0.038310 0.058495 0.139311 -0.019942 -0.046970 -0.026213 -0.046255 0.099583 -0.073751 0.012939 0.060812 10.210872 12.595770 2.994581 1.411137 5.951164 0.022817 12.085683 -0.000012 115 N 4.568683 10.241123 5.023146 -0.200452 34.532862 0.45917571E+03 0.10751217E+05 8.868227 6.931538 0.139450 2.099218 0.997679 26.501669 71.750205 0.666678 0.392384 -1.099478 0.120492 0.047097 0.051683 0.139311 -0.040516 -0.031022 -0.016518 -0.083919 -0.013409 -0.073751 0.012939 0.060812 10.210870 12.595765 0.620033 3.251821 11.693410 1.501017 6.343435 -0.000012 116 N 8.373265 8.143451 2.317088 -0.200452 34.532869 0.45917594E+03 0.10751223E+05 8.868228 6.931540 0.139450 2.099218 0.997679 26.501666 71.750194 0.666677 0.392384 -1.099478 -0.120492 -0.038310 -0.058495 0.139311 -0.019942 -0.046970 -0.026213 -0.046255 0.099583 -0.073751 0.012939 0.060812 10.210873 12.595771 2.994581 1.411137 5.951165 0.022817 12.085682 -0.000012 117 O 4.748274 0.868072 11.356161 -0.540659 33.572072 0.53629061E+03 0.12901721E+05 8.294581 7.194329 0.219212 2.127377 0.995985 27.462995 72.538240 0.703472 0.361919 -1.135136 0.020818 -0.001215 0.007515 0.022167 -0.020850 0.059016 0.010088 -0.072231 0.021863 -0.084270 0.036014 0.048255 9.181456 8.015450 -0.650350 2.411491 5.523052 -0.153526 14.005866 -0.000007 118 O 6.917815 0.966274 11.957147 -0.558708 40.049101 0.60503647E+03 0.15050565E+05 9.492323 7.748077 -0.075484 2.025032 0.995062 28.340338 76.939994 0.661755 0.372081 -1.123603 -0.017780 -0.006140 -0.007827 0.020374 0.010398 -0.040715 0.016732 -0.011130 -0.229529 -0.092710 0.041797 0.050912 10.796265 13.825820 1.695351 -5.001519 6.460666 -1.145000 12.102308 -0.000006 119 O 6.349981 1.183710 7.684695 -0.578714 40.429852 0.65200488E+03 0.16484584E+05 9.457028 8.003394 0.055796 2.054623 0.995835 28.797567 78.192242 0.657582 0.368408 -1.129150 0.020109 -0.000832 0.003593 0.020445 0.006065 -0.046245 0.005068 -0.029951 -0.243901 -0.098825 0.041811 0.057014 10.599280 11.490366 3.670977 -3.507158 10.118649 -2.397646 10.188824 -0.000018 120 O 8.193726 2.255930 8.395602 -0.544715 36.686959 0.58073350E+03 0.14220427E+05 8.778459 7.472688 0.223251 2.133621 0.995308 27.416196 72.535102 0.693685 0.360585 -1.138688 -0.024814 -0.011167 -0.004996 0.027666 -0.037879 0.046178 0.028056 -0.000814 0.059012 -0.076803 0.023544 0.053259 9.808531 8.903889 0.262804 2.989693 6.390537 -0.011452 14.131169 -0.000016 121 O 8.193674 -0.326296 9.815392 -0.540659 33.572082 0.53629080E+03 0.12901726E+05 8.294582 7.194330 0.219211 2.127377 0.995985 27.462998 72.538249 0.703472 0.361919 -1.135136 -0.020818 -0.007581 -0.000697 0.022167 0.062350 -0.005479 0.002754 -0.043741 0.107334 -0.084270 0.036014 0.048255 9.181458 8.015450 2.497483 -0.028635 13.552796 1.913544 5.976129 -0.000007 122 O 6.024133 -0.883826 9.570465 -0.558708 40.049088 0.60503648E+03 0.15050566E+05 9.492321 7.748077 -0.075484 2.025033 0.995062 28.340339 76.939997 0.661755 0.372081 -1.123603 0.017780 0.006049 0.007897 0.020374 -0.042022 -0.000080 -0.014399 0.109801 0.133262 -0.092710 0.041797 0.050913 10.796261 13.825814 -5.266246 0.394955 12.304544 0.359369 6.258423 -0.000006 123 O 6.591967 3.307937 10.425010 -0.578714 40.429877 0.65200530E+03 0.16484597E+05 9.457032 8.003397 0.055795 2.054623 0.995835 28.797570 78.192254 0.657582 0.368408 -1.129150 -0.020109 -0.003687 -0.000090 0.020445 -0.046296 -0.005656 -0.028620 0.100912 0.148689 -0.098825 0.041811 0.057014 10.599286 11.490369 -4.311601 2.680745 11.342188 -2.082684 8.965302 -0.000018 124 O 4.748222 2.886779 9.209415 -0.544715 36.686970 0.58073376E+03 0.14220435E+05 8.778462 7.472690 0.223251 2.133621 0.995308 27.416198 72.535111 0.693685 0.360585 -1.138688 0.024814 0.002054 0.012060 0.027666 0.054164 -0.025171 0.031594 -0.014558 0.017782 -0.076803 0.023544 0.053258 9.808534 8.903888 2.829782 0.999830 13.655630 1.858770 6.866086 -0.000016 125 O 3.228074 9.586833 2.130966 -0.540659 33.572110 0.53629132E+03 0.12901742E+05 8.294588 7.194334 0.219209 2.127376 0.995985 27.463011 72.538302 0.703472 0.361919 -1.135136 -0.020818 0.001215 -0.007515 0.022167 -0.020850 0.059016 0.010088 -0.072231 0.021863 -0.084270 0.036014 0.048256 9.181465 8.015457 -0.650350 2.411494 5.523056 -0.153526 14.005881 -0.000007 126 O 1.058533 9.488631 1.529980 -0.558708 40.049104 0.60503651E+03 0.15050567E+05 9.492323 7.748077 -0.075484 2.025032 0.995062 28.340339 76.939998 0.661755 0.372081 -1.123603 0.017780 0.006140 0.007827 0.020374 0.010398 -0.040715 0.016732 -0.011130 -0.229529 -0.092710 0.041797 0.050912 10.796265 13.825821 1.695351 -5.001520 6.460666 -1.145000 12.102309 -0.000006 127 O 1.626367 9.271195 5.802432 -0.578714 40.429858 0.65200500E+03 0.16484588E+05 9.457029 8.003395 0.055795 2.054623 0.995835 28.797569 78.192253 0.657582 0.368408 -1.129150 -0.020109 0.000832 -0.003593 0.020445 0.006065 -0.046245 0.005068 -0.029951 -0.243901 -0.098825 0.041811 0.057014 10.599282 11.490368 3.670978 -3.507159 10.118651 -2.397646 10.188826 -0.000018 128 O -0.217378 8.198975 5.091525 -0.544715 36.686965 0.58073361E+03 0.14220431E+05 8.778461 7.472689 0.223250 2.133621 0.995308 27.416198 72.535112 0.693685 0.360585 -1.138688 0.024814 0.011167 0.004996 0.027666 -0.037879 0.046178 0.028056 -0.000814 0.059012 -0.076803 0.023544 0.053259 9.808533 8.903891 0.262804 2.989693 6.390538 -0.011452 14.131171 -0.000016 129 O -0.217326 10.781201 3.671735 -0.540659 33.572120 0.53629152E+03 0.12901748E+05 8.294589 7.194336 0.219209 2.127376 0.995985 27.463014 72.538312 0.703472 0.361919 -1.135136 0.020818 0.007581 0.000697 0.022167 0.062350 -0.005479 0.002754 -0.043741 0.107333 -0.084270 0.036014 0.048256 9.181467 8.015456 2.497486 -0.028634 13.552811 1.913546 5.976133 -0.000007 130 O 1.952215 11.338731 3.916662 -0.558708 40.049095 0.60503659E+03 0.15050570E+05 9.492322 7.748078 -0.075484 2.025032 0.995062 28.340341 76.940007 0.661755 0.372081 -1.123603 -0.017780 -0.006049 -0.007897 0.020374 -0.042022 -0.000080 -0.014399 0.109800 0.133262 -0.092710 0.041797 0.050913 10.796262 13.825816 -5.266248 0.394954 12.304546 0.359369 6.258424 -0.000006 131 O 1.384381 7.146968 3.062117 -0.578714 40.429881 0.65200537E+03 0.16484599E+05 9.457033 8.003397 0.055795 2.054623 0.995835 28.797571 78.192259 0.657582 0.368408 -1.129150 0.020109 0.003687 0.000090 0.020445 -0.046296 -0.005656 -0.028620 0.100912 0.148689 -0.098825 0.041811 0.057014 10.599287 11.490370 -4.311602 2.680745 11.342189 -2.082684 8.965303 -0.000018 132 O 3.228126 7.568126 4.277712 -0.544715 36.686976 0.58073388E+03 0.14220439E+05 8.778463 7.472691 0.223250 2.133621 0.995308 27.416200 72.535120 0.693685 0.360585 -1.138688 -0.024814 -0.002054 -0.012060 0.027666 0.054164 -0.025171 0.031594 -0.014558 0.017782 -0.076803 0.023544 0.053258 9.808536 8.903889 2.829782 0.999830 13.655632 1.858770 6.866087 -0.000016 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.001748 The total net atomic charge of the unit cell is -0.000000 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= 38570 The rms potential error without charges in kcal/mol is= 2.25618 The rms potential error with partial charges in kcal/mol is= 0.84480 The RRMSE value at monopole order= 0.37444 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.83341 The RRMSE value at monopole order with cloud penetration is= 0.36939 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.61849 The RRMSE value at dipole order= 0.27413 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.59978 The RRMSE value at dipole order with cloud penetration= 0.26584 ****************************************************** 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.