264 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.497900 0.000000 0.000000 }, { 0.000000 15.471600 0.000000 }, { 0.000000 0.000000 17.512500 }] Cd 12.644199 11.959083 16.799391 0.778056 Cd 13.483337 3.511589 7.427927 0.754341 Cd 1.853701 4.223283 0.713109 0.778055 Cd 1.014563 11.247389 10.084573 0.754340 Cd 5.395249 11.959083 9.469359 0.778056 Cd 6.234387 3.511589 1.328323 0.754340 Cd 9.102651 4.223283 8.043141 0.778056 Cd 8.263513 11.247389 16.184177 0.754340 H 1.728150 9.852315 14.626440 0.083958 H 1.631014 8.775492 17.258569 0.106320 H 0.837979 8.195307 16.034445 0.114655 H 2.811143 7.585725 14.987198 0.093542 H 4.900290 7.885875 15.948634 0.105992 H 4.260933 8.568172 17.207783 0.105236 H 4.207291 9.646543 14.591415 0.087377 H 3.089502 10.873440 16.885552 0.115528 H 3.121398 11.529436 15.460035 0.097526 H 12.917629 11.462908 2.509541 0.094188 H 13.033612 9.849221 4.127696 0.125354 H 12.484142 7.116936 1.274910 0.137768 H 12.384106 8.823453 17.251564 0.097717 H 13.587432 4.082955 4.309826 0.096455 H 13.317771 5.667247 2.668905 0.133834 H 12.276822 8.278853 5.540955 0.130895 H 12.513137 6.590902 7.043527 0.090489 H 12.795847 15.016735 15.794524 0.090005 H 12.917629 0.919013 13.967970 0.124878 H 12.344962 13.169426 11.654569 0.124787 H 12.255075 11.897660 13.552924 0.093891 H 12.397154 3.372809 10.412933 0.091971 H 12.128943 2.056176 12.237735 0.125170 H 13.491746 14.441191 10.071439 0.126331 H 13.707764 0.413092 8.307930 0.091812 H 12.769750 2.116515 2.886060 0.083958 H 12.866886 1.039692 0.253931 0.106320 H 13.659921 0.459507 1.478055 0.114655 H 11.686757 15.321525 2.525303 0.093542 H 9.597610 0.150075 1.563866 0.105992 H 10.236967 0.832372 0.304717 0.105236 H 10.290609 1.910743 2.921085 0.087377 H 11.408398 3.137640 0.626947 0.115528 H 11.376502 3.793636 2.052465 0.097526 H 1.580271 3.727108 15.002959 0.094189 H 1.464288 2.113421 13.384804 0.125354 H 2.013758 14.852736 16.237590 0.137768 H 2.113794 1.087653 0.260936 0.097717 H 0.910468 11.818755 13.202674 0.096455 H 1.180129 13.403047 14.843595 0.133834 H 2.221078 0.543053 11.971545 0.130896 H 1.984763 14.326702 10.468973 0.090489 H 1.702053 7.280935 1.717976 0.090005 H 1.580271 8.654813 3.544530 0.124877 H 2.152938 5.433626 5.857931 0.124786 H 2.242825 4.161860 3.959576 0.093890 H 2.100746 11.108609 7.099568 0.091971 H 2.368957 9.791976 5.274765 0.125170 H 1.006154 6.705391 7.441061 0.126330 H 0.790136 8.148892 9.204570 0.091812 H 8.977100 9.852315 11.642310 0.083958 H 8.879964 8.775492 9.010181 0.106320 H 8.086929 8.195307 10.234305 0.114656 H 10.060093 7.585725 11.281553 0.093542 H 12.149240 7.885875 10.320116 0.105993 H 11.509883 8.568172 9.060968 0.105236 H 11.456241 9.646543 11.677335 0.087377 H 10.338452 10.873440 9.383198 0.115528 H 10.370348 11.529436 10.808715 0.097526 H 5.668679 11.462908 6.246709 0.094189 H 5.784662 9.849221 4.628554 0.125354 H 5.235192 7.116936 7.481340 0.137768 H 5.135156 8.823453 9.017186 0.097717 H 6.338482 4.082955 4.446424 0.096455 H 6.068821 5.667247 6.087345 0.133834 H 5.027872 8.278853 3.215295 0.130896 H 5.264187 6.590902 1.712723 0.090489 H 5.546897 15.016735 10.474226 0.090005 H 5.668679 0.919013 12.300780 0.124877 H 5.096012 13.169426 14.614181 0.124786 H 5.006125 11.897660 12.715826 0.093890 H 5.148204 3.372809 15.855818 0.091971 H 4.879993 2.056176 14.031015 0.125170 H 6.242796 14.441191 16.197311 0.126330 H 6.458814 0.413092 0.448320 0.091812 H 5.520800 2.116515 5.870190 0.083958 H 5.617936 1.039692 8.502319 0.106320 H 6.410971 0.459507 7.278195 0.114656 H 4.437807 15.321525 6.230948 0.093542 H 2.348660 0.150075 7.192384 0.105993 H 2.988017 0.832372 8.451533 0.105236 H 3.041659 1.910743 5.835165 0.087377 H 4.159448 3.137640 8.129303 0.115528 H 4.127552 3.793636 6.703785 0.097526 H 8.829221 3.727108 11.265791 0.094188 H 8.713238 2.113421 12.883946 0.125353 H 9.262708 14.852736 10.031160 0.137768 H 9.362744 1.087653 8.495314 0.097717 H 8.159418 11.818755 13.066076 0.096455 H 8.429079 13.403047 11.425155 0.133834 H 9.470028 0.543053 14.297205 0.130895 H 9.233713 14.326702 15.799778 0.090489 H 8.951003 7.280935 7.038274 0.090005 H 8.829221 8.654813 5.211720 0.124878 H 9.401888 5.433626 2.898319 0.124787 H 9.491775 4.161860 4.796674 0.093891 H 9.349696 11.108609 1.656683 0.091972 H 9.617907 9.791976 3.481485 0.125170 H 8.255104 6.705391 1.315189 0.126331 H 8.039086 8.148892 17.064180 0.091813 C 1.746997 10.007031 15.593130 -0.103083 C 1.660010 8.639341 16.298884 -0.224584 C 2.843038 7.752819 15.952136 -0.095944 C 4.168146 8.445946 16.249849 -0.220427 C 4.252234 9.804353 15.556354 -0.104748 C 3.061956 10.686234 15.934624 -0.240194 C 0.519025 10.808460 15.962644 0.601635 C 2.696609 6.399054 16.656139 0.620662 C 5.590390 10.475820 15.852315 0.639718 C 12.829192 10.573291 2.253859 0.093073 C 12.897332 9.604769 3.241564 -0.208672 C 12.762501 8.277306 2.898319 0.087877 C 12.574029 7.998817 1.558613 -0.174094 C 12.517487 9.030773 0.637455 0.070159 C 13.317771 4.938535 4.555001 0.079513 C 13.178591 5.894680 3.560291 -0.180250 C 12.829192 7.186558 3.905288 0.089804 C 12.552282 7.435651 5.259004 -0.195277 C 12.698711 6.412978 6.150390 0.071258 C 12.707409 14.640775 14.948670 0.080364 C 12.785698 0.006189 13.852388 -0.204600 C 12.663916 14.942471 12.572224 0.083931 C 12.447897 13.573235 12.484661 -0.189864 C 12.388456 12.813579 13.636984 0.075234 C 12.636370 2.475456 10.353390 0.065358 C 12.465294 1.691046 11.449673 -0.188327 C 12.790047 0.346564 11.393632 0.088304 C 13.268478 15.336997 10.173011 -0.192274 C 13.404758 0.750373 9.120510 0.083292 C 12.750903 2.271231 1.919370 -0.103083 C 12.837890 0.903541 1.213616 -0.224584 C 11.654862 0.017019 1.560364 -0.095944 C 10.329754 0.710146 1.262651 -0.220427 C 10.245666 2.068553 1.956146 -0.104748 C 11.435944 2.950434 1.577876 -0.240194 C 13.978875 3.072660 1.549856 0.601635 C 11.801291 14.134854 0.856361 0.620662 C 8.907510 2.740020 1.660185 0.639718 C 1.668708 2.837491 15.258641 0.093073 C 1.600568 1.868969 14.270936 -0.208673 C 1.735399 0.541506 14.614181 0.087875 C 1.923871 0.263017 15.953888 -0.174094 C 1.980413 1.294973 16.875045 0.070158 C 1.180129 12.674335 12.957499 0.079512 C 1.319309 13.630480 13.952209 -0.180250 C 1.668708 14.922358 13.607213 0.089801 C 1.945618 15.171451 12.253496 -0.195277 C 1.799189 14.148778 11.362110 0.071257 C 1.790491 6.904975 2.563830 0.080365 C 1.712202 7.741989 3.660113 -0.204600 C 1.833984 7.206671 4.940276 0.083932 C 2.050003 5.837435 5.027839 -0.189864 C 2.109444 5.077779 3.875516 0.075235 C 1.861530 10.211256 7.159110 0.065358 C 2.032606 9.426846 6.062828 -0.188327 C 1.707853 8.082364 6.118868 0.088306 C 1.229422 7.601197 7.339489 -0.192273 C 1.093142 8.486173 8.391990 0.083293 C 8.995947 10.007031 10.675620 -0.103083 C 8.908960 8.639341 9.969866 -0.224584 C 10.091988 7.752819 10.316614 -0.095944 C 11.417096 8.445946 10.018901 -0.220427 C 11.501184 9.804353 10.712396 -0.104748 C 10.310906 10.686234 10.334126 -0.240194 C 7.767975 10.808460 10.306106 0.601635 C 9.945559 6.399054 9.612611 0.620662 C 12.839340 10.475820 10.416435 0.639718 C 5.580242 10.573291 6.502391 0.093073 C 5.648382 9.604769 5.514686 -0.208673 C 5.513551 8.277306 5.857931 0.087876 C 5.325079 7.998817 7.197637 -0.174094 C 5.268537 9.030773 8.118795 0.070158 C 6.068821 4.938535 4.201249 0.079513 C 5.929641 5.894680 5.195959 -0.180250 C 5.580242 7.186558 4.850963 0.089802 C 5.303332 7.435651 3.497246 -0.195277 C 5.449761 6.412978 2.605860 0.071258 C 5.458459 14.640775 11.320080 0.080364 C 5.536748 0.006189 12.416363 -0.204600 C 5.414966 14.942471 13.696526 0.083932 C 5.198947 13.573235 13.784089 -0.189864 C 5.139506 12.813579 12.631766 0.075234 C 5.387420 2.475456 15.915360 0.065358 C 5.216344 1.691046 14.819078 -0.188327 C 5.541097 0.346564 14.875118 0.088306 C 6.019528 15.336997 16.095739 -0.192273 C 6.155808 0.750373 17.148240 0.083293 C 5.501953 2.271231 6.836880 -0.103083 C 5.588940 0.903541 7.542634 -0.224584 C 4.405912 0.017019 7.195886 -0.095944 C 3.080804 0.710146 7.493599 -0.220427 C 2.996716 2.068553 6.800104 -0.104748 C 4.186994 2.950434 7.178374 -0.240194 C 6.729925 3.072660 7.206394 0.601635 C 4.552341 14.134854 7.899889 0.620662 C 1.658560 2.740020 7.096065 0.639718 C 8.917658 2.837491 11.010109 0.093073 C 8.849518 1.868969 11.997814 -0.208672 C 8.984349 0.541506 11.654569 0.087877 C 9.172821 0.263017 10.314863 -0.174094 C 9.229363 1.294973 9.393705 0.070159 C 8.429079 12.674335 13.311251 0.079513 C 8.568259 13.630480 12.316541 -0.180250 C 8.917658 14.922358 12.661537 0.089804 C 9.194568 15.171451 14.015254 -0.195277 C 9.048139 14.148778 14.906640 0.071258 C 9.039441 6.904975 6.192420 0.080364 C 8.961152 7.741989 5.096138 -0.204601 C 9.082934 7.206671 3.815974 0.083931 C 9.298953 5.837435 3.728411 -0.189864 C 9.358394 5.077779 4.880734 0.075234 C 9.110480 10.211256 1.597140 0.065357 C 9.281556 9.426846 2.693423 -0.188327 C 8.956803 8.082364 2.637383 0.088304 C 8.478372 7.601197 1.416761 -0.192274 C 8.342092 8.486173 0.364260 0.083292 N 12.649418 10.316463 0.987705 -0.230787 N 13.088704 5.179892 5.840419 -0.255192 N 12.511688 13.321048 14.864610 -0.244265 N 13.135097 2.026780 9.185306 -0.244282 N 1.848482 2.580663 16.524795 -0.230788 N 1.409196 12.915692 11.672081 -0.255194 N 1.986212 5.585248 2.647890 -0.244265 N 1.362803 9.762580 8.327194 -0.244282 N 5.400468 10.316463 7.768545 -0.230788 N 5.839754 5.179892 2.915831 -0.255194 N 5.262738 13.321048 11.404140 -0.244265 N 5.886147 2.026780 17.083444 -0.244281 N 9.097432 2.580663 9.743955 -0.230787 N 8.658146 12.915692 14.596669 -0.255192 N 9.235162 5.585248 6.108360 -0.244265 N 8.611753 9.762580 0.429056 -0.244282 O 13.909285 10.427858 15.506793 -0.596810 O 0.611811 11.794001 16.726189 -0.570623 O 1.571572 5.976679 16.887304 -0.549093 O 3.681017 5.769360 17.060678 -0.652331 O 6.519706 10.333482 15.051994 -0.587969 O 5.765815 11.107062 16.878547 -0.594565 O 0.588615 2.692058 2.005707 -0.596810 O 13.886089 4.058201 0.786311 -0.570623 O 12.926328 13.712479 0.625196 -0.549093 O 10.816883 13.505160 0.451823 -0.652331 O 7.978194 2.597682 2.460506 -0.587969 O 8.732085 3.371262 0.633953 -0.594564 O 6.660335 10.427858 10.761957 -0.596810 O 7.860761 11.794001 9.542561 -0.570624 O 8.820522 5.976679 9.381446 -0.549093 O 10.929967 5.769360 9.208073 -0.652331 O 13.768656 10.333482 11.216756 -0.587969 O 13.014765 11.107062 9.390203 -0.594565 O 7.837565 2.692058 6.750543 -0.596810 O 6.637139 4.058201 7.969939 -0.570623 O 5.677378 13.712479 8.131054 -0.549093 O 3.567933 13.505160 8.304428 -0.652331 O 0.729244 2.597682 6.295744 -0.587969 O 1.483135 3.371262 8.122298 -0.594565 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 Cd 12.644199 11.959083 16.799391 0.778056 197.917558 0.50405865E+04 0.19946131E+06 26.033642 22.132909 0.866924 1.946113 0.998571 83.560546 230.798631 0.424719 0.364441 -1.206241 0.060310 0.026802 0.012909 0.067248 0.053346 0.037327 0.151768 0.023018 -0.194767 -0.179738 0.010263 0.169475 31.505960 25.346827 -7.532141 -4.272904 35.520536 -12.051605 33.650518 0.000350 2 Cd 13.483337 3.511589 7.427927 0.754341 196.575783 0.46732016E+04 0.18162861E+06 25.967113 21.378050 0.854819 1.944599 0.998792 83.413528 229.033934 0.429718 0.366735 -1.203217 0.100236 0.030020 0.020878 0.106697 0.005695 0.008250 0.313718 -0.212578 0.164402 -0.247140 -0.133842 0.380982 32.063660 28.950249 -3.040727 -2.264693 32.637011 -19.252907 34.603719 0.001739 3 Cd 1.853701 4.223283 0.713109 0.778055 197.917848 0.50405950E+04 0.19946174E+06 26.033669 22.132929 0.866920 1.946112 0.998571 83.560591 230.798831 0.424718 0.364441 -1.206241 -0.060311 0.026802 -0.012909 0.067249 -0.053346 0.037326 -0.151768 0.023016 -0.194766 -0.179737 0.010263 0.169474 31.505998 25.346859 7.532160 -4.272900 35.520581 12.051623 33.650555 0.000350 4 Cd 1.014563 11.247389 10.084573 0.754340 196.576463 0.46732207E+04 0.18162955E+06 25.967176 21.378098 0.854814 1.944597 0.998792 83.413643 229.034416 0.429717 0.366736 -1.203217 -0.100238 0.030021 -0.020878 0.106699 -0.005695 0.008250 -0.313717 -0.212582 0.164404 -0.247138 -0.133844 0.380982 32.063742 28.950319 3.040735 -2.264700 32.637101 19.252964 34.603806 0.001714 5 Cd 5.395249 11.959083 9.469359 0.778056 197.917687 0.50405901E+04 0.19946149E+06 26.033653 22.132917 0.866922 1.946112 0.998571 83.560567 230.798719 0.424719 0.364441 -1.206241 0.060310 0.026802 -0.012909 0.067248 0.053346 -0.037326 -0.151768 0.023016 -0.194767 -0.179737 0.010263 0.169475 31.505979 25.346841 -7.532154 4.272897 35.520558 12.051615 33.650536 0.000350 6 Cd 6.234387 3.511589 1.328323 0.754340 196.576909 0.46732331E+04 0.18163016E+06 25.967217 21.378128 0.854812 1.944596 0.998792 83.413719 229.034730 0.429717 0.366736 -1.203217 0.100240 0.030021 -0.020878 0.106701 0.005695 -0.008249 -0.313717 -0.212584 0.164407 -0.247136 -0.133846 0.380982 32.063796 28.950364 -3.040739 2.264703 32.637160 19.253003 34.603865 0.001722 7 Cd 9.102651 4.223283 8.043141 0.778056 197.917435 0.50405825E+04 0.19946111E+06 26.033629 22.132898 0.866925 1.946113 0.998571 83.560527 230.798540 0.424719 0.364441 -1.206241 -0.060309 0.026802 0.012909 0.067247 -0.053347 -0.037327 0.151768 0.023018 -0.194768 -0.179738 0.010263 0.169475 31.505946 25.346814 7.532137 4.272901 35.520518 -12.051599 33.650507 0.000354 8 Cd 8.263513 11.247389 16.184177 0.754340 196.576144 0.46732114E+04 0.18162909E+06 25.967147 21.378075 0.854816 1.944598 0.998792 83.413584 229.034174 0.429718 0.366736 -1.203217 -0.100237 0.030021 0.020879 0.106699 -0.005695 -0.008250 0.313718 -0.212579 0.164404 -0.247139 -0.133843 0.380982 32.063706 28.950285 3.040730 2.264699 32.637062 -19.252941 34.603771 0.001711 9 H 1.728150 9.852315 14.626440 0.083958 1.236509 0.10368283E+02 0.10797828E+03 1.869798 1.851828 -0.844425 2.452112 0.997250 3.735079 10.568058 0.474188 1.240298 -0.718644 0.001462 -0.009381 -0.030837 0.032266 0.005128 0.002753 -0.000087 -0.000711 0.015948 -0.008126 0.001678 0.006448 1.888390 1.694569 -0.073647 0.078460 1.703325 -0.130867 2.267277 0.000003 10 H 1.631014 8.775492 17.258569 0.106320 0.995240 0.78749839E+01 0.76966299E+02 1.649249 1.640426 -0.688989 2.540063 0.998954 3.504221 9.771550 0.489058 1.281429 -0.709065 0.003304 0.006547 0.023798 0.024903 -0.003268 -0.000607 0.002330 -0.002308 0.024710 -0.007632 -0.001185 0.008817 1.657522 1.428192 -0.027682 -0.083713 1.463457 -0.117148 2.080918 0.000001 11 H 0.837979 8.195307 16.034445 0.114655 1.288684 0.10614957E+02 0.11087925E+03 1.898075 1.857204 -1.184307 2.306079 0.995114 3.666279 10.291716 0.481218 1.218519 -0.723915 -0.024579 -0.014500 -0.015288 0.032374 0.006475 0.004508 0.007972 0.011962 0.002157 -0.012125 -0.001128 0.013253 1.905984 2.242276 0.249529 0.140523 1.893591 -0.019799 1.582084 0.000003 12 H 2.811143 7.585725 14.987198 0.093542 1.236916 0.10219040E+02 0.10442405E+03 1.772645 1.763621 -0.615619 2.560842 0.999669 3.418402 9.112298 0.525151 1.141383 -0.745079 -0.001479 0.002076 -0.033963 0.034059 -0.000802 0.000840 0.006169 0.011420 0.004963 -0.009929 0.004604 0.005325 1.773004 1.513244 0.017612 -0.001427 1.688071 0.082349 2.117697 0.000005 13 H 4.900290 7.885875 15.948634 0.105992 1.319956 0.10779505E+02 0.11265139E+03 1.910969 1.858456 -0.956752 2.407049 0.997181 3.608406 10.020672 0.487788 1.201536 -0.728914 0.016703 -0.016338 -0.016262 0.028467 -0.003130 -0.005143 0.007879 0.005780 0.002923 -0.009416 -0.001687 0.011103 1.923930 2.200726 -0.343391 -0.181938 1.968843 0.050731 1.602219 0.000005 14 H 4.260933 8.568172 17.207783 0.105236 1.039418 0.83146197E+01 0.82279461E+02 1.689580 1.679175 -0.728106 2.518265 0.998996 3.543114 9.904276 0.486717 1.271689 -0.711237 -0.003489 0.006537 0.025734 0.026779 0.001969 0.000330 -0.000506 0.000870 0.026303 -0.006424 -0.002367 0.008792 1.695567 1.496717 0.028591 0.104974 1.476859 -0.108987 2.113125 0.000004 15 H 4.207291 9.646543 14.591415 0.087377 1.287185 0.10940766E+02 0.11521101E+03 1.911529 1.896826 -0.874971 2.443040 0.997488 3.689353 10.416622 0.471652 1.233214 -0.721364 -0.004704 -0.008771 -0.030529 0.032111 -0.003055 -0.001488 -0.001072 -0.008168 0.013086 -0.007539 0.002762 0.004777 1.923803 1.776126 0.065490 -0.074207 1.713972 -0.091137 2.281311 0.000000 16 H 3.089502 10.873440 16.885552 0.115528 1.342237 0.11888502E+02 0.12816011E+03 1.984036 1.995045 -1.221210 2.294429 0.993246 3.771057 10.867191 0.452555 1.255479 -0.716229 -0.000484 -0.000458 0.027580 0.027588 0.002256 -0.001416 -0.000187 -0.005212 0.028965 -0.008363 -0.001420 0.009783 1.957925 1.834622 -0.018941 0.004505 1.721761 -0.011804 2.317392 0.000003 17 H 3.121398 11.529436 15.460035 0.097526 1.084740 0.81312073E+01 0.80649212E+02 1.783558 1.692454 -0.971385 2.402321 0.995699 3.764837 10.810511 0.467467 1.321022 -0.698980 0.000207 0.020198 -0.013292 0.024181 0.002044 -0.001173 -0.003050 -0.006148 -0.012520 -0.005161 -0.001590 0.006751 1.849456 1.590345 0.039830 -0.043499 2.295292 -0.578781 1.662731 0.000018 18 H 12.917629 11.462908 2.509541 0.094188 1.200001 0.86028377E+01 0.84565163E+02 1.758575 1.634442 -0.858317 2.467673 0.999025 3.309680 8.774414 0.535091 1.164471 -0.738205 0.006100 0.045128 0.013250 0.047427 0.000935 0.003278 0.008185 -0.025244 0.026562 -0.017458 0.000474 0.016984 1.804189 1.359701 0.050331 0.027265 2.581853 0.052952 1.471013 0.000005 19 H 13.033612 9.849221 4.127696 0.125354 1.062812 0.78851237E+01 0.76172988E+02 1.644679 1.587043 -0.903824 2.457419 0.999005 3.233171 8.619693 0.529314 1.197843 -0.729807 0.006063 0.009476 0.033976 0.035790 0.001859 0.003444 0.004509 -0.026331 0.030042 -0.018653 0.004506 0.014147 1.642857 1.367010 0.028240 0.143425 1.462777 0.045772 2.098783 0.000015 20 H 12.484142 7.116936 1.274910 0.137768 0.979748 0.72137750E+01 0.68909119E+02 1.629940 1.574658 -0.847637 2.497361 0.999472 3.236013 8.893200 0.497451 1.288966 -0.708703 -0.000893 -0.036782 -0.013675 0.039252 0.004076 0.001770 0.004454 -0.023019 0.023646 -0.016193 0.003408 0.012785 1.636577 1.361459 0.035561 0.025422 2.115062 0.050028 1.433210 0.000004 21 H 12.384106 8.823453 17.251564 0.097717 1.322214 0.10076496E+02 0.10376003E+03 1.938063 1.820889 -0.889139 2.454041 0.998788 3.465782 9.619017 0.482055 1.233924 -0.722575 -0.002211 -0.017555 -0.046232 0.049502 0.002173 0.006330 0.010140 -0.031065 0.032300 -0.022136 0.000659 0.021476 1.968438 1.621662 0.035636 0.054812 1.603930 -0.021576 2.679721 0.000011 22 H 13.587432 4.082955 4.309826 0.096455 1.031079 0.74250102E+01 0.72366034E+02 1.755054 1.645113 -1.148735 2.335709 0.995063 3.702796 10.720103 0.459772 1.366865 -0.689451 0.016237 -0.042332 -0.015004 0.047757 -0.006374 -0.003424 0.001156 -0.025444 0.017129 -0.017491 0.005503 0.011988 1.808015 1.519942 -0.247776 -0.017943 2.289052 0.287258 1.615051 0.000014 23 H 13.317771 5.667247 2.668905 0.133834 0.883766 0.64986167E+01 0.61869447E+02 1.637771 1.582694 -1.321422 2.263519 0.993990 3.745588 11.068789 0.445088 1.445455 -0.673205 0.005190 -0.007196 -0.034214 0.035346 -0.003609 -0.000651 -0.004480 -0.012915 0.021862 -0.011220 0.001068 0.010152 1.656035 1.389736 -0.053727 -0.096038 1.583898 0.203715 1.994470 -0.000000 24 H 12.276822 8.278853 5.540955 0.130895 1.028211 0.78393982E+01 0.76373231E+02 1.673740 1.635182 -0.893258 2.466426 0.999051 3.325595 9.196081 0.491549 1.279030 -0.710870 -0.010459 0.032921 0.011839 0.036515 -0.008208 -0.003938 0.004417 -0.026231 0.021936 -0.019384 0.003972 0.015411 1.663896 1.500494 -0.194252 -0.089766 1.925920 0.122429 1.565273 0.000029 25 H 12.513137 6.590902 7.043527 0.090489 1.095883 0.78879567E+01 0.78068863E+02 1.827516 1.694259 -1.195354 2.307007 0.994534 3.807094 11.116186 0.453489 1.364666 -0.689556 -0.012430 0.012247 0.042194 0.045660 -0.010658 -0.001835 0.002996 -0.022667 0.025284 -0.019785 0.006139 0.013645 1.892878 1.604481 -0.045099 -0.308827 1.482574 0.163106 2.591579 0.000024 26 H 12.795847 15.016735 15.794524 0.090005 1.012397 0.70711437E+01 0.67833723E+02 1.710183 1.585410 -0.974126 2.408550 0.997833 3.628677 10.299496 0.478989 1.332983 -0.696320 0.004854 0.019418 0.040594 0.045260 0.002672 -0.001702 0.004465 -0.023891 0.012805 -0.014637 0.002253 0.012383 1.778696 1.364983 0.038337 0.020527 1.488494 0.368992 2.482610 0.000013 27 H 12.917629 0.919013 13.967970 0.124878 1.056788 0.81453269E+01 0.79973892E+02 1.689884 1.654669 -0.974243 2.424050 0.998182 3.372661 9.308178 0.494904 1.260507 -0.714742 0.005119 0.035745 0.005959 0.036598 0.001052 0.000185 0.004597 -0.028979 0.020776 -0.017991 0.003950 0.014040 1.674831 1.448355 0.129047 0.067798 2.025284 0.025701 1.550856 0.000015 28 H 12.344962 13.169426 11.654569 0.124787 0.921963 0.67615663E+01 0.64451092E+02 1.636969 1.578169 -1.036532 2.396093 0.996781 3.562791 10.239776 0.465192 1.381310 -0.686838 -0.004408 -0.015378 -0.034152 0.037713 0.003694 0.004575 0.001304 -0.022147 0.026822 -0.016867 0.006094 0.010773 1.657875 1.395543 0.108380 0.096030 1.643405 0.307384 1.934676 0.000016 29 H 12.255075 11.897660 13.552924 0.093891 1.147333 0.85878071E+01 0.86201545E+02 1.842836 1.739579 -1.002451 2.401705 0.997119 3.656547 10.503507 0.461781 1.321410 -0.700127 -0.003196 -0.047595 -0.007216 0.048245 0.007621 0.003481 0.002650 -0.030666 0.013278 -0.019661 0.003741 0.015920 1.881460 1.550336 0.151360 0.074225 2.485067 0.087326 1.608978 0.000011 30 H 12.397154 3.372809 10.412933 0.091971 1.352385 0.99436553E+01 0.10259245E+03 1.990859 1.821443 -1.042390 2.378806 0.996468 3.654732 10.329719 0.474483 1.251171 -0.716286 -0.013903 0.046108 0.009144 0.049018 -0.005465 -0.012804 0.006210 -0.024697 0.017241 -0.021466 0.002730 0.018736 2.072559 1.693193 -0.373342 0.004372 2.908557 -0.226985 1.615926 0.000035 31 H 12.128943 2.056176 12.237735 0.125170 1.108645 0.85180413E+01 0.84107330E+02 1.710123 1.664445 -1.001352 2.410590 0.997995 3.332168 9.057230 0.508606 1.219637 -0.724655 -0.012898 0.015019 0.031364 0.037090 -0.005154 -0.008453 0.004701 -0.028603 0.023215 -0.021111 0.004613 0.016497 1.697813 1.544596 -0.114331 -0.204792 1.529873 0.074312 2.018971 0.000023 32 H 13.491746 14.441191 10.071439 0.126331 1.021937 0.75826380E+01 0.73917828E+02 1.711006 1.639043 -1.104557 2.364759 0.996025 3.554552 10.123884 0.472918 1.328591 -0.697873 0.007219 -0.036415 -0.004264 0.037368 -0.005092 -0.009028 0.001308 -0.018997 0.021715 -0.017351 0.005087 0.012264 1.725915 1.488204 -0.196721 -0.037739 2.215721 -0.045449 1.473822 0.000020 33 H 13.707764 0.413092 8.307930 0.091812 1.277340 0.94097128E+01 0.94844471E+02 1.863416 1.735337 -0.768549 2.508791 0.999585 3.358275 9.094002 0.506346 1.200115 -0.730720 0.015688 -0.020642 -0.040014 0.047679 -0.005183 -0.006738 0.006204 -0.027951 0.018806 -0.019323 0.002212 0.017111 1.899485 1.674858 -0.099920 -0.422538 1.596813 0.164161 2.426783 0.000030 34 H 12.769750 2.116515 2.886060 0.083958 1.236509 0.10368284E+02 0.10797830E+03 1.869797 1.851828 -0.844425 2.452112 0.997250 3.735079 10.568057 0.474188 1.240297 -0.718644 -0.001462 -0.009381 0.030837 0.032266 -0.005128 0.002753 0.000087 -0.000711 0.015948 -0.008126 0.001678 0.006448 1.888390 1.694569 0.073647 0.078459 1.703325 0.130866 2.267277 0.000003 35 H 12.866886 1.039692 0.253931 0.106320 0.995240 0.78749853E+01 0.76966318E+02 1.649249 1.640426 -0.688989 2.540063 0.998954 3.504222 9.771554 0.489058 1.281430 -0.709065 -0.003304 0.006547 -0.023798 0.024903 0.003268 -0.000607 -0.002330 -0.002308 0.024710 -0.007632 -0.001185 0.008817 1.657523 1.428192 0.027682 -0.083713 1.463457 0.117148 2.080918 0.000001 36 H 13.659921 0.459507 1.478055 0.114655 1.288685 0.10614963E+02 0.11087933E+03 1.898075 1.857204 -1.184307 2.306078 0.995114 3.666280 10.291719 0.481218 1.218519 -0.723915 0.024579 -0.014500 0.015288 0.032374 -0.006475 0.004508 -0.007972 0.011962 0.002156 -0.012125 -0.001128 0.013253 1.905984 2.242276 -0.249530 0.140523 1.893591 0.019798 1.582085 0.000003 37 H 11.686757 15.321525 2.525303 0.093542 1.236916 0.10219041E+02 0.10442405E+03 1.772645 1.763620 -0.615619 2.560842 0.999669 3.418401 9.112293 0.525151 1.141383 -0.745079 0.001479 0.002076 0.033963 0.034059 0.000802 0.000840 -0.006169 0.011420 0.004964 -0.009929 0.004604 0.005325 1.773004 1.513244 -0.017612 -0.001427 1.688070 -0.082349 2.117697 0.000006 38 H 9.597610 0.150075 1.563866 0.105992 1.319956 0.10779498E+02 0.11265129E+03 1.910968 1.858455 -0.956751 2.407049 0.997181 3.608405 10.020667 0.487789 1.201536 -0.728914 -0.016703 -0.016338 0.016262 0.028467 0.003130 -0.005143 -0.007879 0.005780 0.002923 -0.009416 -0.001687 0.011103 1.923929 2.200725 0.343391 -0.181938 1.968842 -0.050731 1.602218 0.000005 39 H 10.236967 0.832372 0.304717 0.105236 1.039417 0.83146169E+01 0.82279426E+02 1.689580 1.679175 -0.728105 2.518265 0.998996 3.543113 9.904272 0.486717 1.271689 -0.711237 0.003489 0.006537 -0.025734 0.026779 -0.001969 0.000330 0.000506 0.000870 0.026302 -0.006424 -0.002367 0.008792 1.695567 1.496717 -0.028591 0.104974 1.476859 0.108987 2.113124 0.000004 40 H 10.290609 1.910743 2.921085 0.087377 1.287184 0.10940763E+02 0.11521098E+03 1.911529 1.896826 -0.874971 2.443040 0.997488 3.689352 10.416620 0.471651 1.233215 -0.721364 0.004704 -0.008771 0.030529 0.032111 0.003055 -0.001488 0.001072 -0.008168 0.013086 -0.007539 0.002762 0.004777 1.923803 1.776126 -0.065490 -0.074207 1.713972 0.091137 2.281311 0.000001 41 H 11.408398 3.137640 0.626947 0.115528 1.342239 0.11888525E+02 0.12816042E+03 1.984038 1.995046 -1.221211 2.294429 0.993246 3.771059 10.867199 0.452554 1.255479 -0.716229 0.000484 -0.000458 -0.027580 0.027588 -0.002256 -0.001416 0.000187 -0.005212 0.028965 -0.008363 -0.001420 0.009783 1.957927 1.834624 0.018941 0.004504 1.721763 0.011804 2.317394 0.000003 42 H 11.376502 3.793636 2.052465 0.097526 1.084739 0.81311987E+01 0.80649101E+02 1.783557 1.692453 -0.971383 2.402322 0.995699 3.764835 10.810502 0.467467 1.321022 -0.698980 -0.000206 0.020198 0.013292 0.024181 -0.002043 -0.001173 0.003050 -0.006148 -0.012520 -0.005161 -0.001590 0.006751 1.849454 1.590344 -0.039830 -0.043499 2.295289 0.578780 1.662729 0.000018 43 H 1.580271 3.727108 15.002959 0.094189 1.200003 0.86028590E+01 0.84565451E+02 1.758579 1.634446 -0.858321 2.467672 0.999025 3.309683 8.774435 0.535089 1.164473 -0.738204 -0.006100 0.045128 -0.013250 0.047427 -0.000935 0.003278 -0.008185 -0.025245 0.026563 -0.017458 0.000474 0.016984 1.804194 1.359704 -0.050331 0.027265 2.581862 -0.052951 1.471016 0.000005 44 H 1.464288 2.113421 13.384804 0.125354 1.062814 0.78851542E+01 0.76173382E+02 1.644685 1.587048 -0.903828 2.457418 0.999005 3.233177 8.619724 0.529312 1.197846 -0.729806 -0.006063 0.009476 -0.033977 0.035791 -0.001859 0.003443 -0.004509 -0.026332 0.030042 -0.018653 0.004506 0.014147 1.642862 1.367014 -0.028240 0.143426 1.462782 -0.045772 2.098790 0.000015 45 H 2.013758 14.852736 16.237590 0.137768 0.979748 0.72137786E+01 0.68909173E+02 1.629941 1.574660 -0.847640 2.497360 0.999472 3.236015 8.893211 0.497451 1.288967 -0.708703 0.000893 -0.036782 0.013674 0.039252 -0.004076 0.001770 -0.004454 -0.023020 0.023647 -0.016193 0.003408 0.012785 1.636579 1.361461 -0.035561 0.025422 2.115064 -0.050027 1.433211 0.000004 46 H 2.113794 1.087653 0.260936 0.097717 1.322216 0.10076521E+02 0.10376037E+03 1.938067 1.820892 -0.889143 2.454040 0.998788 3.465785 9.619034 0.482054 1.233926 -0.722575 0.002211 -0.017554 0.046232 0.049502 -0.002173 0.006330 -0.010140 -0.031065 0.032300 -0.022136 0.000659 0.021476 1.968442 1.621665 -0.035636 0.054812 1.603933 0.021576 2.679728 0.000011 47 H 0.910468 11.818755 13.202674 0.096455 1.031079 0.74250099E+01 0.72366044E+02 1.755056 1.645114 -1.148740 2.335707 0.995063 3.702798 10.720116 0.459771 1.366867 -0.689451 -0.016237 -0.042332 0.015004 0.047758 0.006374 -0.003424 -0.001156 -0.025444 0.017129 -0.017491 0.005503 0.011988 1.808016 1.519943 0.247777 -0.017943 2.289054 -0.287258 1.615052 0.000014 48 H 1.180129 13.403047 14.843595 0.133834 0.883765 0.64986090E+01 0.61869365E+02 1.637771 1.582695 -1.321426 2.263517 0.993990 3.745588 11.068794 0.445088 1.445457 -0.673204 -0.005190 -0.007196 0.034214 0.035346 0.003610 -0.000651 0.004480 -0.012915 0.021862 -0.011220 0.001068 0.010152 1.656035 1.389736 0.053727 -0.096037 1.583899 -0.203714 1.994470 -0.000000 49 H 2.221078 0.543053 11.971545 0.130896 1.028210 0.78393974E+01 0.76373239E+02 1.673742 1.635183 -0.893261 2.466425 0.999051 3.325596 9.196092 0.491548 1.279032 -0.710870 0.010459 0.032922 -0.011839 0.036516 0.008208 -0.003938 -0.004417 -0.026231 0.021936 -0.019384 0.003972 0.015411 1.663897 1.500495 0.194252 -0.089766 1.925921 -0.122429 1.565274 0.000029 50 H 1.984763 14.326702 10.468973 0.090489 1.095885 0.78879684E+01 0.78069023E+02 1.827519 1.694261 -1.195361 2.307003 0.994534 3.807100 11.116214 0.453488 1.364667 -0.689556 0.012430 0.012246 -0.042194 0.045660 0.010658 -0.001835 -0.002996 -0.022667 0.025284 -0.019785 0.006139 0.013645 1.892881 1.604484 0.045099 -0.308828 1.482576 -0.163106 2.591583 0.000024 51 H 1.702053 7.280935 1.717976 0.090005 1.012396 0.70711387E+01 0.67833653E+02 1.710182 1.585408 -0.974122 2.408552 0.997833 3.628674 10.299481 0.478990 1.332982 -0.696320 -0.004854 0.019418 -0.040594 0.045260 -0.002672 -0.001702 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2.267277 0.000003 60 H 8.879964 8.775492 9.010181 0.106320 0.995240 0.78749848E+01 0.76966314E+02 1.649249 1.640426 -0.688990 2.540063 0.998954 3.504222 9.771555 0.489058 1.281430 -0.709065 0.003304 0.006547 -0.023798 0.024903 -0.003268 0.000607 -0.002330 -0.002308 0.024710 -0.007632 -0.001185 0.008817 1.657523 1.428193 -0.027682 0.083713 1.463457 0.117148 2.080918 0.000001 61 H 8.086929 8.195307 10.234305 0.114656 1.288685 0.10614963E+02 0.11087933E+03 1.898075 1.857204 -1.184308 2.306078 0.995114 3.666280 10.291720 0.481218 1.218518 -0.723915 -0.024579 -0.014500 0.015288 0.032374 0.006475 -0.004508 -0.007972 0.011962 0.002156 -0.012125 -0.001128 0.013253 1.905984 2.242276 0.249530 -0.140523 1.893591 0.019799 1.582085 0.000003 62 H 10.060093 7.585725 11.281553 0.093542 1.236916 0.10219044E+02 0.10442409E+03 1.772645 1.763620 -0.615619 2.560842 0.999669 3.418402 9.112295 0.525151 1.141382 -0.745080 -0.001479 0.002076 0.033963 0.034059 -0.000802 -0.000840 -0.006169 0.011420 0.004964 -0.009929 0.004604 0.005325 1.773004 1.513244 0.017612 0.001427 1.688070 -0.082349 2.117697 0.000006 63 H 12.149240 7.885875 10.320116 0.105993 1.319954 0.10779485E+02 0.11265112E+03 1.910967 1.858454 -0.956750 2.407050 0.997181 3.608403 10.020661 0.487789 1.201536 -0.728914 0.016703 -0.016338 0.016262 0.028467 -0.003130 0.005143 -0.007879 0.005780 0.002923 -0.009416 -0.001687 0.011103 1.923928 2.200724 -0.343391 0.181938 1.968841 -0.050731 1.602218 0.000005 64 H 11.509883 8.568172 9.060968 0.105236 1.039417 0.83146106E+01 0.82279349E+02 1.689579 1.679174 -0.728106 2.518265 0.998996 3.543113 9.904272 0.486717 1.271689 -0.711237 -0.003489 0.006537 -0.025734 0.026779 0.001969 -0.000330 0.000506 0.000870 0.026302 -0.006424 -0.002367 0.008792 1.695566 1.496717 0.028591 -0.104973 1.476859 0.108987 2.113123 0.000004 65 H 11.456241 9.646543 11.677335 0.087377 1.287184 0.10940761E+02 0.11521096E+03 1.911529 1.896826 -0.874971 2.443040 0.997488 3.689352 10.416620 0.471651 1.233215 -0.721364 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5.135156 8.823453 9.017186 0.097717 1.322216 0.10076515E+02 0.10376029E+03 1.938066 1.820892 -0.889143 2.454040 0.998788 3.465784 9.619030 0.482055 1.233926 -0.722575 -0.002211 -0.017554 0.046232 0.049502 0.002173 -0.006330 -0.010140 -0.031065 0.032300 -0.022136 0.000659 0.021476 1.968441 1.621664 0.035636 -0.054812 1.603933 0.021576 2.679727 0.000011 72 H 6.338482 4.082955 4.446424 0.096455 1.031079 0.74250130E+01 0.72366081E+02 1.755056 1.645114 -1.148740 2.335707 0.995063 3.702799 10.720119 0.459771 1.366867 -0.689451 0.016237 -0.042332 0.015004 0.047758 -0.006374 0.003424 -0.001156 -0.025444 0.017129 -0.017491 0.005503 0.011988 1.808017 1.519943 -0.247777 0.017943 2.289054 -0.287258 1.615052 0.000014 73 H 6.068821 5.667247 6.087345 0.133834 0.883765 0.64986072E+01 0.61869348E+02 1.637771 1.582695 -1.321426 2.263517 0.993990 3.745588 11.068796 0.445088 1.445457 -0.673204 0.005190 -0.007196 0.034214 0.035346 -0.003610 0.000651 0.004480 -0.012915 0.021862 -0.011220 0.001068 0.010152 1.656035 1.389736 -0.053727 0.096037 1.583899 -0.203714 1.994470 -0.000000 74 H 5.027872 8.278853 3.215295 0.130896 1.028210 0.78393975E+01 0.76373238E+02 1.673741 1.635183 -0.893261 2.466425 0.999051 3.325596 9.196091 0.491548 1.279032 -0.710870 -0.010459 0.032922 -0.011839 0.036516 -0.008208 0.003938 -0.004417 -0.026231 0.021936 -0.019384 0.003972 0.015411 1.663896 1.500494 -0.194252 0.089766 1.925921 -0.122429 1.565274 0.000029 75 H 5.264187 6.590902 1.712723 0.090489 1.095885 0.78879746E+01 0.78069102E+02 1.827520 1.694262 -1.195362 2.307003 0.994534 3.807102 11.116222 0.453488 1.364667 -0.689556 -0.012430 0.012246 -0.042194 0.045660 -0.010658 0.001835 -0.002996 -0.022667 0.025284 -0.019785 0.006139 0.013645 1.892882 1.604484 -0.045099 0.308828 1.482576 -0.163106 2.591585 0.000024 76 H 5.546897 15.016735 10.474226 0.090005 1.012396 0.70711380E+01 0.67833646E+02 1.710182 1.585408 -0.974122 2.408552 0.997833 3.628674 10.299482 0.478990 1.332982 -0.696320 0.004854 0.019418 -0.040594 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8.255104 6.705391 1.315189 0.126331 1.021937 0.75826390E+01 0.73917847E+02 1.711006 1.639043 -1.104558 2.364759 0.996025 3.554553 10.123890 0.472918 1.328592 -0.697873 -0.007219 -0.036415 -0.004264 0.037368 0.005092 0.009028 0.001308 -0.018997 0.021715 -0.017351 0.005087 0.012264 1.725916 1.488204 0.196721 0.037739 2.215721 -0.045450 1.473822 0.000020 108 H 8.039086 8.148892 17.064180 0.091813 1.277340 0.94097148E+01 0.94844497E+02 1.863416 1.735337 -0.768549 2.508791 0.999585 3.358276 9.094005 0.506347 1.200114 -0.730720 -0.015688 -0.020642 -0.040014 0.047679 0.005183 0.006738 0.006204 -0.027951 0.018806 -0.019323 0.002212 0.017111 1.899484 1.674857 0.099920 0.422538 1.596813 0.164161 2.426783 0.000030 109 C 1.746997 10.007031 15.593130 -0.103083 30.789263 0.44423512E+03 0.10526030E+05 8.716732 7.060170 -0.358043 1.896947 0.997886 28.421787 82.683106 0.614336 0.420774 -1.058858 0.069168 -0.043016 0.048064 0.094577 0.022945 0.015715 -0.002465 -0.011539 -0.021018 -0.029276 0.000257 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0.53479251E+04 7.060138 5.758612 -0.194047 2.001535 0.998312 22.435567 63.687927 0.603622 0.485748 -1.009554 -0.044325 0.014530 0.017142 0.049696 0.012410 -0.009472 -0.081212 -0.060147 0.122464 -0.059162 -0.050221 0.109383 7.935772 11.280011 -2.827970 -0.198904 7.671306 0.784725 4.856001 -0.000002 116 C 2.696609 6.399054 16.656139 0.620662 20.930450 0.23416338E+03 0.47784173E+04 7.083881 5.461968 -0.100919 2.035458 0.999309 21.860617 61.112593 0.628247 0.477761 -1.014870 -0.004542 -0.040461 0.026356 0.048501 -0.000159 -0.004838 0.077064 -0.035352 0.198179 -0.062287 -0.050330 0.112616 8.259903 7.703294 0.750604 -0.360558 11.495820 -3.305976 5.580596 -0.000002 117 C 5.590390 10.475820 15.852315 0.639718 19.804691 0.23473094E+03 0.48023283E+04 6.936696 5.546158 -0.187668 2.014601 0.998988 21.716307 61.178758 0.609227 0.491412 -1.005768 0.042562 0.015520 0.006110 0.045714 -0.043637 0.014918 -0.071843 -0.093337 -0.049908 -0.067354 -0.045514 0.112868 7.907976 11.969705 2.878941 -0.835185 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2.031946 0.998702 28.473695 78.981624 0.634575 0.396246 -1.095288 -0.004611 -0.093043 0.129835 0.159798 0.013445 0.040345 0.059431 -0.038361 -0.040038 -0.069153 -0.012915 0.082068 10.359174 6.981578 0.899570 2.707079 12.021413 -3.114581 12.074533 0.002397 241 O 13.909285 10.427858 15.506793 -0.596810 31.374448 0.52624621E+03 0.12601593E+05 7.849820 7.075764 0.536823 2.206284 0.997057 28.355969 74.747172 0.716937 0.356770 -1.139100 0.022756 0.021821 0.022262 0.038596 0.009015 0.016299 -0.044310 0.073827 -0.029113 -0.069237 0.022447 0.046790 8.382805 12.032150 -0.525299 1.122997 6.447430 -0.612830 6.668835 -0.000021 242 O 0.611811 11.794001 16.726189 -0.570623 27.447001 0.47613687E+03 0.11106418E+05 7.093578 6.702040 0.726235 2.284201 0.997081 27.452521 71.138411 0.742250 0.353764 -1.142906 -0.019099 -0.011939 -0.008782 0.024175 -0.011321 -0.030226 0.012828 -0.111488 0.058032 -0.075486 0.019835 0.055651 7.237502 6.999345 -1.246842 -0.970960 8.618513 1.160613 6.094647 0.000005 243 O 1.571572 5.976679 16.887304 -0.549093 30.571109 0.47771866E+03 0.11177437E+05 7.750844 6.763062 0.416754 2.194249 0.996118 27.144292 70.961939 0.729105 0.359042 -1.136148 0.032039 -0.017951 0.021289 0.042449 0.049112 -0.036712 0.005835 -0.010661 0.034429 -0.067994 0.012698 0.055296 8.450210 9.450415 3.071403 -1.533378 9.732731 -1.528803 6.167484 -0.000021 244 O 3.681017 5.769360 17.060678 -0.652331 36.431778 0.60661275E+03 0.15021417E+05 8.620130 7.583180 0.650588 2.213378 0.998264 29.654237 78.973975 0.695800 0.355486 -1.142408 -0.041484 0.027419 -0.010792 0.050884 -0.041903 0.029118 0.041954 0.005179 0.096253 -0.080745 0.024473 0.056272 9.231036 10.419276 -2.657487 1.428314 10.436631 -1.501300 6.837201 0.000084 245 O 6.519706 10.333482 15.051994 -0.587969 31.321440 0.48948653E+03 0.11507302E+05 7.828147 6.791793 0.720073 2.274621 0.997672 27.754627 72.413771 0.737248 0.353394 -1.142183 -0.007744 0.028856 0.037148 0.047672 0.000919 -0.026609 -0.044130 0.078008 -0.074443 -0.072542 0.009951 0.062591 8.648980 12.243831 1.353728 -3.227079 5.724267 -0.960556 7.978842 0.000008 246 O 5.765815 11.107062 16.878547 -0.594565 25.941622 0.44982552E+03 0.10347665E+05 6.740764 6.454794 0.775698 2.280123 0.999052 27.801765 71.612777 0.766577 0.347338 -1.147818 -0.005333 -0.023836 -0.025522 0.035327 -0.015038 0.040964 0.002217 -0.064540 0.021355 -0.062763 0.025540 0.037222 6.693865 6.873451 0.909321 1.064799 5.915700 0.933389 7.292444 -0.000032 247 O 0.588615 2.692058 2.005707 -0.596810 31.374458 0.52624643E+03 0.12601600E+05 7.849822 7.075766 0.536823 2.206283 0.997057 28.355971 74.747185 0.716936 0.356771 -1.139100 -0.022756 0.021822 -0.022262 0.038596 -0.009015 0.016299 0.044310 0.073827 -0.029113 -0.069237 0.022447 0.046790 8.382808 12.032154 0.525299 1.122997 6.447431 0.612830 6.668837 -0.000021 248 O 13.886089 4.058201 0.786311 -0.570623 27.447004 0.47613694E+03 0.11106420E+05 7.093579 6.702041 0.726235 2.284201 0.997081 27.452521 71.138414 0.742250 0.353764 -1.142906 0.019099 -0.011939 0.008782 0.024176 0.011321 -0.030226 -0.012828 -0.111488 0.058032 -0.075486 0.019835 0.055651 7.237503 6.999347 1.246842 -0.970960 8.618513 -1.160613 6.094648 0.000005 249 O 12.926328 13.712479 0.625196 -0.549093 30.571114 0.47771875E+03 0.11177440E+05 7.750844 6.763063 0.416753 2.194249 0.996118 27.144295 70.961949 0.729105 0.359042 -1.136148 -0.032039 -0.017950 -0.021289 0.042449 -0.049112 -0.036712 -0.005834 -0.010661 0.034429 -0.067994 0.012698 0.055296 8.450211 9.450416 -3.071402 -1.533380 9.732730 1.528804 6.167486 -0.000021 250 O 10.816883 13.505160 0.451823 -0.652331 36.431723 0.60661150E+03 0.15021378E+05 8.620119 7.583170 0.650592 2.213380 0.998264 29.654220 78.973898 0.695800 0.355486 -1.142408 0.041484 0.027419 0.010792 0.050884 0.041904 0.029118 -0.041954 0.005179 0.096252 -0.080745 0.024474 0.056272 9.231025 10.419264 2.657488 1.428307 10.436621 1.501296 6.837189 0.000083 251 O 7.978194 2.597682 2.460506 -0.587969 31.321451 0.48948673E+03 0.11507308E+05 7.828149 6.791795 0.720072 2.274621 0.997672 27.754628 72.413784 0.737248 0.353394 -1.142183 0.007744 0.028856 -0.037149 0.047672 -0.000919 -0.026609 0.044130 0.078009 -0.074443 -0.072542 0.009950 0.062592 8.648984 12.243837 -1.353730 -3.227082 5.724270 0.960557 7.978844 0.000008 252 O 8.732085 3.371262 0.633953 -0.594564 25.941621 0.44982551E+03 0.10347665E+05 6.740765 6.454794 0.775698 2.280123 0.999052 27.801762 71.612772 0.766577 0.347338 -1.147818 0.005333 -0.023836 0.025522 0.035327 0.015038 0.040965 -0.002217 -0.064539 0.021355 -0.062763 0.025540 0.037223 6.693865 6.873451 -0.909322 1.064798 5.915701 -0.933389 7.292443 -0.000032 253 O 6.660335 10.427858 10.761957 -0.596810 31.374453 0.52624634E+03 0.12601597E+05 7.849821 7.075764 0.536823 2.206283 0.997057 28.355971 74.747180 0.716936 0.356770 -1.139100 0.022756 0.021822 -0.022262 0.038596 0.009015 -0.016299 0.044310 0.073827 -0.029113 -0.069237 0.022447 0.046790 8.382806 12.032152 -0.525299 -1.122997 6.447430 0.612830 6.668836 -0.000021 254 O 7.860761 11.794001 9.542561 -0.570624 27.447008 0.47613705E+03 0.11106423E+05 7.093580 6.702042 0.726234 2.284201 0.997081 27.452523 71.138422 0.742250 0.353764 -1.142906 -0.019099 -0.011939 0.008782 0.024175 -0.011321 0.030226 -0.012828 -0.111488 0.058032 -0.075486 0.019835 0.055651 7.237504 6.999348 -1.246842 0.970961 8.618514 -1.160614 6.094649 0.000006 255 O 8.820522 5.976679 9.381446 -0.549093 30.571118 0.47771884E+03 0.11177442E+05 7.750845 6.763064 0.416753 2.194249 0.996118 27.144297 70.961957 0.729105 0.359042 -1.136148 0.032039 -0.017950 -0.021289 0.042449 0.049112 0.036712 -0.005834 -0.010661 0.034429 -0.067994 0.012698 0.055296 8.450212 9.450416 3.071403 1.533380 9.732731 1.528804 6.167487 -0.000021 256 O 10.929967 5.769360 9.208073 -0.652331 36.431713 0.60661129E+03 0.15021371E+05 8.620117 7.583169 0.650593 2.213380 0.998264 29.654218 78.973885 0.695801 0.355486 -1.142408 -0.041484 0.027418 0.010792 0.050884 -0.041904 -0.029118 -0.041954 0.005179 0.096252 -0.080745 0.024474 0.056272 9.231022 10.419262 -2.657488 -1.428306 10.436618 1.501295 6.837187 0.000085 257 O 13.768656 10.333482 11.216756 -0.587969 31.321447 0.48948664E+03 0.11507306E+05 7.828148 6.791794 0.720072 2.274621 0.997672 27.754628 72.413779 0.737248 0.353394 -1.142183 -0.007744 0.028856 -0.037149 0.047672 0.000919 0.026609 0.044130 0.078009 -0.074443 -0.072542 0.009950 0.062592 8.648982 12.243835 1.353730 3.227081 5.724269 0.960556 7.978843 0.000008 258 O 13.014765 11.107062 9.390203 -0.594565 25.941623 0.44982555E+03 0.10347666E+05 6.740765 6.454795 0.775698 2.280123 0.999052 27.801765 71.612779 0.766577 0.347338 -1.147818 -0.005333 -0.023836 0.025522 0.035327 -0.015038 -0.040965 -0.002217 -0.064540 0.021355 -0.062763 0.025540 0.037223 6.693865 6.873451 0.909322 -1.064798 5.915701 -0.933390 7.292443 -0.000032 259 O 7.837565 2.692058 6.750543 -0.596810 31.374445 0.52624615E+03 0.12601591E+05 7.849819 7.075763 0.536824 2.206284 0.997057 28.355969 74.747169 0.716937 0.356770 -1.139100 -0.022756 0.021821 0.022262 0.038596 -0.009015 -0.016299 -0.044310 0.073827 -0.029113 -0.069237 0.022447 0.046790 8.382804 12.032149 0.525299 -1.122998 6.447429 -0.612830 6.668834 -0.000020 260 O 6.637139 4.058201 7.969939 -0.570623 27.447002 0.47613691E+03 0.11106419E+05 7.093578 6.702040 0.726235 2.284201 0.997081 27.452522 71.138414 0.742250 0.353764 -1.142906 0.019099 -0.011939 -0.008782 0.024175 0.011321 0.030226 0.012828 -0.111488 0.058032 -0.075486 0.019835 0.055651 7.237502 6.999346 1.246842 0.970960 8.618513 1.160613 6.094647 0.000005 261 O 5.677378 13.712479 8.131054 -0.549093 30.571108 0.47771866E+03 0.11177437E+05 7.750844 6.763062 0.416754 2.194249 0.996118 27.144292 70.961939 0.729105 0.359042 -1.136148 -0.032039 -0.017951 0.021289 0.042449 -0.049112 0.036712 0.005835 -0.010661 0.034429 -0.067994 0.012698 0.055296 8.450210 9.450414 -3.071403 1.533378 9.732731 -1.528803 6.167484 -0.000021 262 O 3.567933 13.505160 8.304428 -0.652331 36.431752 0.60661221E+03 0.15021400E+05 8.620125 7.583175 0.650589 2.213379 0.998264 29.654230 78.973940 0.695800 0.355486 -1.142408 0.041484 0.027419 -0.010792 0.050884 0.041903 -0.029118 0.041954 0.005179 0.096253 -0.080745 0.024473 0.056272 9.231030 10.419270 2.657486 -1.428313 10.436624 -1.501299 6.837197 0.000083 263 O 0.729244 2.597682 6.295744 -0.587969 31.321435 0.48948640E+03 0.11507298E+05 7.828146 6.791792 0.720074 2.274621 0.997672 27.754626 72.413764 0.737249 0.353394 -1.142183 0.007744 0.028856 0.037148 0.047672 -0.000919 0.026609 -0.044130 0.078008 -0.074443 -0.072542 0.009951 0.062591 8.648979 12.243830 -1.353729 3.227079 5.724266 -0.960556 7.978841 0.000008 264 O 1.483135 3.371262 8.122298 -0.594565 25.941629 0.44982576E+03 0.10347672E+05 6.740765 6.454796 0.775698 2.280123 0.999052 27.801765 71.612773 0.766577 0.347338 -1.147818 0.005333 -0.023836 -0.025522 0.035327 0.015038 -0.040964 0.002217 -0.064540 0.021355 -0.062763 0.025540 0.037222 6.693866 6.873451 -0.909320 -1.064799 5.915700 0.933388 7.292446 -0.000033 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.097754 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= 117640 The rms potential error without charges in kcal/mol is= 5.63712 The rms potential error with partial charges in kcal/mol is= 1.01484 The RRMSE value at monopole order= 0.18003 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.01931 The RRMSE value at monopole order with cloud penetration is= 0.18082 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.35218 The RRMSE value at dipole order= 0.06248 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.35156 The RRMSE value at dipole order with cloud penetration= 0.06237 ****************************************************** 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.