116 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.405800 0.000000 0.000000 }, { -2.258944 14.052799 0.000000 }, { 0.000000 0.000000 20.775700 }] Cd 2.519374 5.602289 11.721442 0.866843 Cd 3.756954 1.424111 1.333592 0.866843 Cd 2.627482 8.450510 9.054258 0.866843 Cd 1.389902 12.628688 19.442108 0.866843 H 3.096678 4.637424 18.712673 0.140916 H 3.473578 0.993533 16.965437 0.126384 H 3.104412 1.995497 14.869168 0.117277 H 5.022537 7.358046 12.625393 0.123414 H -0.043242 7.410041 12.612927 0.110041 H 0.009581 4.017695 10.585219 0.121629 H 5.081436 3.992400 10.601840 0.123288 H 3.179650 2.388976 8.324823 0.140916 H 2.802750 6.032867 6.577587 0.126384 H 3.171916 5.030902 4.481318 0.117277 H -1.005153 13.721153 2.237543 0.123414 H 4.060626 13.669158 2.225077 0.110041 H 6.266747 3.008704 0.197369 0.121629 H 1.194892 3.033999 0.213990 0.123287 H 2.050178 9.415375 2.063027 0.140916 H 1.673278 13.059266 3.810263 0.126384 H 2.042444 12.057302 5.906532 0.117277 H 0.124319 6.694753 8.150307 0.123414 H 5.190098 6.642758 8.162773 0.110041 H 5.137275 10.035104 10.190481 0.121629 H 0.065420 10.060399 10.173860 0.123288 H 1.967206 11.663823 12.450877 0.140915 H 2.344106 8.019932 14.198113 0.126384 H 1.974940 9.021897 16.294382 0.117277 H 6.152009 0.331646 18.538157 0.123414 H 1.086230 0.383641 18.550623 0.110041 H -1.119891 11.044095 20.578331 0.121629 H 3.951964 11.018800 20.561710 0.123287 C 2.820969 3.878573 15.540224 -0.056654 C 2.818320 4.627587 16.701585 0.068320 C 3.087246 4.087959 17.939817 -0.173003 C 3.344811 2.720622 18.039540 -0.023086 C 3.325354 1.929449 16.903110 -0.103163 C 3.084258 2.530909 15.652412 -0.068574 C 2.655664 4.496896 14.164872 0.583414 C 3.599677 2.148673 19.400349 0.559660 C 5.519682 6.661027 12.214034 0.053194 C -0.491643 6.675080 12.211956 0.052521 C -0.461707 4.710498 11.033974 0.052941 C 5.554288 4.695040 11.031897 0.055242 C 3.455359 3.147827 5.152374 -0.056654 C 3.458008 2.398813 6.313735 0.068320 C 3.189082 2.938440 7.551967 -0.173003 C 2.931517 4.305778 7.651690 -0.023086 C 2.950974 5.096950 6.515260 -0.103163 C 3.192070 4.495490 5.264562 -0.068574 C 3.620664 2.529504 3.777022 0.583413 C 2.676651 4.877727 9.012499 0.559660 C 0.756646 0.365373 1.826184 0.053194 C 6.767971 0.351320 1.824106 0.052521 C 6.738035 2.315901 0.646124 0.052941 C 0.722040 2.331359 0.644047 0.055242 C 2.325887 10.174226 5.235476 -0.056654 C 2.328536 9.425212 4.074115 0.068320 C 2.059610 9.964840 2.835883 -0.173003 C 1.802045 11.332177 2.736160 -0.023086 C 1.821502 12.123350 3.872590 -0.103163 C 2.062598 11.521890 5.123288 -0.068574 C 2.491192 9.555903 6.610828 0.583414 C 1.547179 11.904126 1.375351 0.559660 C -0.372826 7.391772 8.561666 0.053194 C 5.638499 7.377719 8.563744 0.052521 C 5.608563 9.342301 9.741726 0.052941 C -0.407432 9.357759 9.743803 0.055242 C 1.691497 10.904972 15.623326 -0.056654 C 1.688848 11.653986 14.461965 0.068320 C 1.957774 11.114359 13.223733 -0.173003 C 2.215339 9.747021 13.124010 -0.023086 C 2.195882 8.955849 14.260440 -0.103163 C 1.954786 9.557309 15.511138 -0.068574 C 1.526192 11.523295 16.998678 0.583414 C 2.470205 9.175072 11.763201 0.559660 C 4.390210 13.687426 18.949516 0.053194 C -1.621115 13.701479 18.951594 0.052521 C -1.591179 11.736898 20.129576 0.052941 C 4.424816 11.721440 20.131653 0.055242 N 2.325691 6.024435 16.732749 0.526061 N 4.915085 5.649225 11.626082 -0.169909 N 0.242428 5.692789 11.663478 -0.162562 N 3.950637 1.001965 6.344899 0.526060 N 1.361243 1.377174 1.238232 -0.169909 N 6.033900 1.333611 1.275628 -0.162562 N 2.821165 8.028364 4.042951 0.526061 N 0.231771 8.403574 9.149618 -0.169909 N 4.904428 8.360010 9.112222 -0.162562 N 1.196219 13.050834 14.430801 0.526061 N 3.785613 12.675625 19.537468 -0.169909 N -0.887044 12.719188 19.500072 -0.162562 O 2.769565 5.727921 14.048528 -0.581258 O 2.402198 3.756313 13.215423 -0.549848 O 3.668774 0.889542 19.552011 -0.610310 O 3.706748 2.938440 20.378884 -0.537357 O 3.152442 6.819823 17.129565 -0.303741 O 1.168009 6.278791 16.313080 -0.341675 O 3.506763 1.298479 3.660678 -0.581258 O 3.874130 3.270086 2.827573 -0.549848 O 2.607554 6.136857 9.164161 -0.610310 O 2.569580 4.087959 9.991034 -0.537357 O 3.123886 0.206576 6.741715 -0.303741 O 5.108319 0.747609 5.925230 -0.341675 O 2.377291 8.324878 6.727172 -0.581258 O 2.744658 10.296486 7.560277 -0.549848 O 1.478082 13.163257 1.223689 -0.610310 O 1.440108 11.114359 0.396816 -0.537357 O 1.994414 7.232976 3.646135 -0.303742 O 3.978847 7.774008 4.462620 -0.341675 O 1.640093 12.754320 17.115022 -0.581258 O 1.272726 10.782713 17.948127 -0.549848 O 2.539302 7.915942 11.611539 -0.610310 O 2.577276 9.964840 10.784666 -0.537357 O 2.022970 13.846223 14.033985 -0.303742 O 0.038537 13.305190 14.850470 -0.341675 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 2.519374 5.602289 11.721442 0.866843 187.282196 0.45421738E+04 0.17463290E+06 25.892113 21.822455 1.003329 2.008922 0.998318 79.687967 214.986674 0.405200 0.393165 -1.186884 0.000307 0.027765 0.005108 0.028233 0.008529 -0.001713 0.016551 -0.305380 0.100792 -0.169750 0.031032 0.138718 31.658840 36.204555 -0.935392 0.213385 21.044845 -5.914246 37.727120 0.000001 2 Cd 3.756954 1.424111 1.333592 0.866843 187.282216 0.45421737E+04 0.17463289E+06 25.892115 21.822455 1.003329 2.008922 0.998318 79.687968 214.986680 0.405200 0.393165 -1.186884 -0.000307 -0.027765 0.005108 0.028233 0.008528 0.001713 -0.016550 -0.305380 0.100792 -0.169750 0.031032 0.138719 31.658845 36.204554 -0.935389 -0.213385 21.044846 5.914252 37.727133 0.000001 3 Cd 2.627482 8.450510 9.054258 0.866843 187.282185 0.45421734E+04 0.17463288E+06 25.892113 21.822455 1.003329 2.008922 0.998318 79.687966 214.986675 0.405200 0.393165 -1.186884 -0.000307 -0.027765 -0.005108 0.028233 0.008528 -0.001713 0.016550 -0.305380 0.100792 -0.169750 0.031032 0.138719 31.658841 36.204556 -0.935392 0.213385 21.044845 -5.914246 37.727121 0.000001 4 Cd 1.389902 12.628688 19.442108 0.866843 187.282224 0.45421739E+04 0.17463290E+06 25.892114 21.822455 1.003329 2.008922 0.998318 79.687970 214.986681 0.405200 0.393165 -1.186884 0.000307 0.027765 -0.005108 0.028233 0.008528 0.001713 -0.016550 -0.305380 0.100792 -0.169750 0.031032 0.138719 31.658844 36.204554 -0.935389 -0.213385 21.044846 5.914253 37.727132 0.000000 5 H 3.096678 4.637424 18.712673 0.140916 1.215339 0.92580942E+01 0.93214398E+02 1.810275 1.726089 -1.232010 2.308724 0.995687 3.385721 9.252621 0.504090 1.206803 -0.727542 0.003905 0.024712 0.035189 0.043176 -0.005087 -0.000780 0.016250 -0.010242 0.007806 -0.014255 -0.005890 0.020144 1.825454 1.417071 -0.033274 0.046629 1.880175 0.216985 2.179115 -0.000001 6 H 3.473578 0.993533 16.965437 0.126384 1.083066 0.75518672E+01 0.74367760E+02 1.847908 1.680663 -1.385035 2.223884 0.992846 3.886926 11.539546 0.443443 1.402613 -0.680843 0.007177 -0.040245 -0.000747 0.040887 -0.002112 0.000986 0.001071 -0.012395 0.001808 -0.007023 0.000636 0.006387 1.961736 1.458917 -0.219969 0.034691 2.782559 -0.136212 1.643731 0.000001 7 H 3.104412 1.995497 14.869168 0.117277 1.267110 0.96529115E+01 0.99782701E+02 1.942510 1.818914 -1.584128 2.120794 0.991732 3.972089 11.584929 0.461012 1.285279 -0.704882 -0.000183 -0.019610 -0.032366 0.037843 0.000070 0.000099 0.000248 -0.005721 0.015550 -0.005454 0.000257 0.005197 1.981326 1.455807 -0.088826 0.001167 2.192874 0.372120 2.295298 0.000001 8 H 5.022537 7.358046 12.625393 0.123414 1.132400 0.82575699E+01 0.81600957E+02 1.798193 1.684470 -0.905988 2.464031 0.998738 3.393547 9.489658 0.481014 1.288562 -0.708667 -0.025165 0.035141 0.027413 0.051182 -0.001865 -0.001527 0.017050 -0.008882 -0.022082 -0.018348 -0.001041 0.019390 1.844549 2.015225 -0.466793 -0.304252 1.895775 0.295859 1.622648 0.000000 9 H -0.043242 7.410041 12.612927 0.110041 1.114687 0.81982312E+01 0.81195793E+02 1.796735 1.689350 -1.033093 2.394250 0.996939 3.556458 10.088509 0.473743 1.305420 -0.703522 0.020304 0.034760 0.024980 0.047376 -0.001429 -0.000863 0.012331 -0.005473 -0.023004 -0.014787 0.000880 0.013907 1.843593 1.933166 0.483324 0.298320 1.967790 0.331305 1.629822 0.000001 10 H 0.009581 4.017695 10.585219 0.121629 1.146595 0.83199191E+01 0.81113708E+02 1.711920 1.613949 -0.880501 2.472047 0.999111 3.190553 8.427405 0.535105 1.174063 -0.736597 0.021417 -0.041532 -0.021376 0.051387 -0.001087 0.002081 0.014225 -0.014977 -0.016797 -0.014509 -0.004129 0.018638 1.741315 1.849206 -0.362646 -0.275466 1.800710 0.298786 1.574030 -0.000002 11 H 5.081436 3.992400 10.601840 0.123288 1.154338 0.82441585E+01 0.80417486E+02 1.735756 1.617548 -0.880942 2.470171 0.999186 3.235157 8.626409 0.527597 1.190143 -0.732033 -0.021635 -0.039092 -0.017344 0.047928 0.001159 -0.002357 0.013276 -0.014698 -0.021543 -0.014817 -0.003136 0.017953 1.780952 1.847644 0.411827 0.318377 1.872863 0.338847 1.622349 -0.000001 12 H 3.179650 2.388976 8.324823 0.140916 1.215340 0.92581005E+01 0.93214477E+02 1.810276 1.726090 -1.232011 2.308724 0.995687 3.385723 9.252627 0.504091 1.206802 -0.727542 -0.003905 -0.024712 0.035189 0.043176 -0.005087 0.000780 -0.016250 -0.010242 0.007806 -0.014255 -0.005890 0.020144 1.825454 1.417071 -0.033274 -0.046629 1.880175 -0.216985 2.179117 -0.000001 13 H 2.802750 6.032867 6.577587 0.126384 1.083066 0.75518735E+01 0.74367835E+02 1.847909 1.680663 -1.385035 2.223884 0.992846 3.886926 11.539546 0.443443 1.402613 -0.680843 -0.007177 0.040245 -0.000747 0.040887 -0.002112 -0.000986 -0.001071 -0.012395 0.001808 -0.007023 0.000636 0.006387 1.961737 1.458918 -0.219970 -0.034691 2.782561 0.136212 1.643731 0.000001 14 H 3.171916 5.030902 4.481318 0.117277 1.267110 0.96529033E+01 0.99782588E+02 1.942508 1.818913 -1.584127 2.120794 0.991732 3.972087 11.584919 0.461012 1.285278 -0.704882 0.000183 0.019610 -0.032366 0.037843 0.000070 -0.000099 -0.000248 -0.005721 0.015550 -0.005454 0.000257 0.005197 1.981325 1.455806 -0.088826 -0.001166 2.192873 -0.372120 2.295296 0.000001 15 H -1.005153 13.721153 2.237543 0.123414 1.132400 0.82575658E+01 0.81600909E+02 1.798193 1.684469 -0.905989 2.464031 0.998738 3.393546 9.489656 0.481014 1.288563 -0.708667 0.025165 -0.035141 0.027413 0.051182 -0.001865 0.001527 -0.017050 -0.008882 -0.022082 -0.018348 -0.001041 0.019390 1.844549 2.015224 -0.466793 0.304252 1.895775 -0.295859 1.622648 0.000000 16 H 4.060626 13.669158 2.225077 0.110041 1.114687 0.81982298E+01 0.81195776E+02 1.796735 1.689350 -1.033094 2.394250 0.996939 3.556458 10.088509 0.473743 1.305420 -0.703521 -0.020304 -0.034760 0.024980 0.047376 -0.001429 0.000863 -0.012331 -0.005473 -0.023004 -0.014787 0.000880 0.013907 1.843592 1.933166 0.483324 -0.298320 1.967790 -0.331305 1.629822 0.000001 17 H 6.266747 3.008704 0.197369 0.121629 1.146595 0.83199200E+01 0.81113721E+02 1.711921 1.613949 -0.880501 2.472047 0.999111 3.190553 8.427406 0.535105 1.174064 -0.736597 -0.021417 0.041533 -0.021376 0.051387 -0.001087 -0.002081 -0.014225 -0.014977 -0.016797 -0.014509 -0.004129 0.018638 1.741316 1.849206 -0.362646 0.275466 1.800710 -0.298786 1.574031 -0.000002 18 H 1.194892 3.033999 0.213990 0.123287 1.154339 0.82441598E+01 0.80417509E+02 1.735757 1.617549 -0.880943 2.470170 0.999186 3.235157 8.626412 0.527597 1.190145 -0.732033 0.021635 0.039092 -0.017343 0.047928 0.001159 0.002357 -0.013276 -0.014698 -0.021543 -0.014817 -0.003136 0.017953 1.780953 1.847645 0.411828 -0.318378 1.872865 -0.338847 1.622350 -0.000001 19 H 2.050178 9.415375 2.063027 0.140916 1.215340 0.92581078E+01 0.93214574E+02 1.810277 1.726091 -1.232010 2.308724 0.995687 3.385723 9.252630 0.504090 1.206803 -0.727542 -0.003905 -0.024712 -0.035189 0.043176 -0.005087 -0.000780 0.016250 -0.010242 0.007806 -0.014255 -0.005890 0.020144 1.825455 1.417072 -0.033274 0.046629 1.880177 0.216985 2.179117 -0.000001 20 H 1.673278 13.059266 3.810263 0.126384 1.083066 0.75518672E+01 0.74367760E+02 1.847908 1.680663 -1.385035 2.223884 0.992846 3.886926 11.539546 0.443443 1.402613 -0.680843 -0.007177 0.040245 0.000747 0.040887 -0.002112 0.000986 0.001071 -0.012395 0.001808 -0.007023 0.000636 0.006387 1.961736 1.458917 -0.219969 0.034691 2.782559 -0.136212 1.643731 0.000001 21 H 2.042444 12.057302 5.906532 0.117277 1.267110 0.96529055E+01 0.99782630E+02 1.942510 1.818914 -1.584128 2.120794 0.991732 3.972088 11.584928 0.461011 1.285279 -0.704882 0.000183 0.019610 0.032366 0.037843 0.000070 0.000099 0.000248 -0.005721 0.015550 -0.005454 0.000257 0.005197 1.981326 1.455807 -0.088826 0.001167 2.192874 0.372120 2.295298 0.000001 22 H 0.124319 6.694753 8.150307 0.123414 1.132400 0.82575658E+01 0.81600906E+02 1.798193 1.684469 -0.905989 2.464031 0.998738 3.393546 9.489655 0.481014 1.288562 -0.708667 0.025165 -0.035141 -0.027413 0.051182 -0.001865 -0.001527 0.017049 -0.008882 -0.022082 -0.018348 -0.001041 0.019390 1.844549 2.015224 -0.466793 -0.304252 1.895774 0.295859 1.622648 0.000000 23 H 5.190098 6.642758 8.162773 0.110041 1.114687 0.81982321E+01 0.81195806E+02 1.796736 1.689350 -1.033093 2.394250 0.996939 3.556458 10.088510 0.473742 1.305420 -0.703521 -0.020304 -0.034760 -0.024980 0.047376 -0.001429 -0.000863 0.012331 -0.005473 -0.023004 -0.014787 0.000880 0.013907 1.843593 1.933166 0.483324 0.298320 1.967790 0.331305 1.629822 0.000001 24 H 5.137275 10.035104 10.190481 0.121629 1.146596 0.83199231E+01 0.81113756E+02 1.711921 1.613949 -0.880500 2.472048 0.999111 3.190554 8.427408 0.535105 1.174063 -0.736597 -0.021417 0.041532 0.021376 0.051386 -0.001087 0.002081 0.014225 -0.014977 -0.016797 -0.014509 -0.004129 0.018638 1.741316 1.849207 -0.362646 -0.275466 1.800710 0.298786 1.574031 -0.000002 25 H 0.065420 10.060399 10.173860 0.123288 1.154338 0.82441583E+01 0.80417491E+02 1.735756 1.617549 -0.880942 2.470170 0.999186 3.235157 8.626412 0.527597 1.190144 -0.732033 0.021635 0.039092 0.017343 0.047928 0.001159 -0.002357 0.013276 -0.014698 -0.021543 -0.014817 -0.003136 0.017953 1.780953 1.847645 0.411827 0.318377 1.872864 0.338847 1.622349 -0.000001 26 H 1.967206 11.663823 12.450877 0.140915 1.215341 0.92581073E+01 0.93214558E+02 1.810276 1.726090 -1.232011 2.308723 0.995687 3.385724 9.252629 0.504091 1.206802 -0.727542 0.003905 0.024712 -0.035189 0.043176 -0.005087 0.000780 -0.016250 -0.010242 0.007806 -0.014255 -0.005890 0.020144 1.825455 1.417072 -0.033274 -0.046629 1.880175 -0.216985 2.179117 -0.000001 27 H 2.344106 8.019932 14.198113 0.126384 1.083066 0.75518684E+01 0.74367777E+02 1.847908 1.680663 -1.385035 2.223884 0.992846 3.886925 11.539545 0.443443 1.402614 -0.680843 0.007177 -0.040245 0.000747 0.040887 -0.002112 -0.000986 -0.001071 -0.012395 0.001808 -0.007023 0.000636 0.006387 1.961736 1.458918 -0.219970 -0.034691 2.782560 0.136212 1.643731 0.000001 28 H 1.974940 9.021897 16.294382 0.117277 1.267110 0.96529065E+01 0.99782640E+02 1.942510 1.818914 -1.584128 2.120794 0.991732 3.972088 11.584927 0.461011 1.285279 -0.704882 -0.000183 -0.019610 0.032366 0.037843 0.000070 -0.000099 -0.000248 -0.005721 0.015550 -0.005454 0.000257 0.005197 1.981326 1.455807 -0.088826 -0.001166 2.192874 -0.372121 2.295297 0.000001 29 H 6.152009 0.331646 18.538157 0.123414 1.132400 0.82575702E+01 0.81600960E+02 1.798193 1.684470 -0.905989 2.464031 0.998738 3.393547 9.489658 0.481014 1.288562 -0.708667 -0.025165 0.035141 -0.027413 0.051182 -0.001865 0.001527 -0.017049 -0.008882 -0.022082 -0.018348 -0.001041 0.019390 1.844549 2.015224 -0.466793 0.304252 1.895775 -0.295859 1.622648 0.000000 30 H 1.086230 0.383641 18.550623 0.110041 1.114687 0.81982298E+01 0.81195776E+02 1.796735 1.689350 -1.033094 2.394250 0.996939 3.556458 10.088509 0.473743 1.305420 -0.703521 0.020304 0.034760 -0.024980 0.047376 -0.001429 0.000863 -0.012331 -0.005473 -0.023004 -0.014787 0.000880 0.013907 1.843593 1.933166 0.483324 -0.298320 1.967790 -0.331305 1.629822 0.000001 31 H -1.119891 11.044095 20.578331 0.121629 1.146596 0.83199258E+01 0.81113793E+02 1.711921 1.613950 -0.880501 2.472047 0.999111 3.190554 8.427410 0.535105 1.174064 -0.736597 0.021417 -0.041533 0.021376 0.051387 -0.001087 -0.002081 -0.014225 -0.014977 -0.016797 -0.014509 -0.004129 0.018638 1.741317 1.849207 -0.362646 0.275467 1.800711 -0.298786 1.574031 -0.000002 32 H 3.951964 11.018800 20.561710 0.123287 1.154339 0.82441618E+01 0.80417538E+02 1.735758 1.617550 -0.880943 2.470170 0.999186 3.235157 8.626414 0.527596 1.190145 -0.732033 -0.021635 -0.039092 0.017343 0.047928 0.001159 0.002357 -0.013276 -0.014698 -0.021543 -0.014817 -0.003136 0.017953 1.780954 1.847646 0.411828 -0.318378 1.872866 -0.338847 1.622350 -0.000001 33 C 2.820969 3.878573 15.540224 -0.056654 40.431209 0.44761854E+03 0.10533349E+05 10.244616 7.030235 0.010947 2.007242 0.999255 27.644343 77.876546 0.628615 0.414060 -1.072510 0.005365 -0.024610 0.014866 0.029248 0.020135 0.006700 0.004137 0.053568 -0.067969 -0.024759 -0.020937 0.045696 13.336187 5.496078 -1.991743 1.514140 15.659162 -5.875603 18.853320 0.000001 34 C 2.818320 4.627587 16.701585 0.068320 38.552663 0.43821388E+03 0.10297497E+05 10.021094 7.085607 -0.231173 1.924735 0.999213 27.358881 78.004759 0.606682 0.429635 -1.058521 0.008829 0.010153 -0.003786 0.013977 0.001519 -0.002329 -0.012506 -0.048421 -0.098613 -0.035094 -0.007691 0.042785 12.400619 5.869239 -3.026552 1.624284 16.183563 -3.591311 15.149055 0.000001 35 C 3.087246 4.087959 17.939817 -0.173003 38.967905 0.46289158E+03 0.11100006E+05 10.083685 7.251518 -0.117283 1.922718 0.999426 30.743372 90.465558 0.599587 0.426000 -1.053833 0.018915 -0.023183 -0.001021 0.029938 0.007194 -0.008039 0.038990 0.077054 -0.025261 -0.063498 0.019498 0.044000 12.469899 5.810702 -2.427079 2.084856 16.061688 -5.955971 15.537308 -0.000000 36 C 3.344811 2.720622 18.039540 -0.023086 39.178120 0.43841655E+03 0.10247440E+05 9.951736 6.899623 0.041747 2.011292 0.999282 27.355481 76.414523 0.643550 0.407188 -1.078680 0.001074 0.030532 -0.039910 0.050261 0.003769 0.001800 0.002009 -0.014004 -0.029857 -0.010408 -0.002768 0.013176 12.832999 5.668943 -1.962865 2.104382 14.363228 -5.280676 18.466826 0.000001 37 C 3.325354 1.929449 16.903110 -0.103163 36.265376 0.45432607E+03 0.10847780E+05 9.719652 7.225271 -0.152514 1.931363 0.998776 29.639856 87.133652 0.595334 0.430895 -1.050447 0.001962 0.020865 -0.020456 0.029286 0.001806 -0.006465 0.001341 0.027867 -0.093760 -0.032002 0.001666 0.030336 11.610051 5.385056 -1.507524 1.302692 13.773485 -3.024476 15.671612 0.000002 38 C 3.084258 2.530909 15.652412 -0.068574 36.343540 0.43237169E+03 0.10218338E+05 9.765709 7.077050 -0.291953 1.889373 0.998743 29.405329 86.604424 0.596629 0.434389 -1.046092 0.000706 0.012346 0.022522 0.025693 0.014426 -0.004326 -0.001692 0.067888 -0.054812 -0.027815 -0.018527 0.046342 11.940852 5.372403 -2.075562 1.399475 15.871789 -4.545597 14.578365 0.000001 39 C 2.655664 4.496896 14.164872 0.583414 23.403503 0.25119428E+03 0.52127071E+04 7.621231 5.623856 -0.142383 2.005081 0.999330 22.634959 63.650313 0.625119 0.472161 -1.018649 -0.006716 0.014167 -0.036221 0.039468 -0.027283 -0.024524 0.006112 0.139279 -0.184434 -0.065304 -0.043958 0.109262 9.408743 4.458078 -0.119094 1.248715 10.140792 -3.956495 13.627360 0.000001 40 C 3.599677 2.148673 19.400349 0.559660 25.047247 0.26885557E+03 0.56726568E+04 7.908139 5.801870 0.022216 2.050367 0.999770 23.187018 65.665736 0.618287 0.469514 -1.020466 0.017838 -0.026746 0.054494 0.063270 0.005374 -0.027201 0.011483 0.114668 -0.182375 -0.069172 -0.023474 0.092646 9.666547 5.063894 -0.774948 1.581565 9.970591 -2.830730 13.965157 0.000002 41 C 5.519682 6.661027 12.214034 0.053194 24.638316 0.33236011E+03 0.73044072E+04 7.377441 6.093211 0.261404 2.108243 0.999639 25.722832 71.434747 0.665296 0.418904 -1.062908 -0.029411 -0.043044 0.008531 0.052826 -0.006039 0.001851 -0.018769 -0.050666 0.103897 -0.043361 -0.001197 0.044558 8.120153 12.213748 -0.083775 -0.280497 6.843387 1.635137 5.303324 0.000001 42 C -0.491643 6.675080 12.211956 0.052521 25.195073 0.34646459E+03 0.76988480E+04 7.543059 6.259169 0.325052 2.127108 0.999587 25.976748 72.690894 0.650030 0.424039 -1.058997 0.029921 -0.049548 0.002840 0.057951 0.007309 0.005003 -0.017777 -0.051852 0.120560 -0.047691 -0.000072 0.047763 8.319765 12.659667 0.370518 0.321232 6.994624 1.607776 5.305005 0.000001 43 C -0.461707 4.710498 11.033974 0.052941 24.799737 0.33403510E+03 0.73235622E+04 7.348185 6.079089 0.363616 2.137411 0.999811 25.565287 70.067966 0.673379 0.414874 -1.069392 0.029320 0.020995 0.044550 0.057316 -0.005793 -0.004820 -0.014652 -0.062807 0.099290 -0.048958 0.007701 0.041257 8.040139 12.131875 0.057016 -0.001695 6.664479 1.693373 5.324062 -0.000001 44 C 5.554288 4.695040 11.031897 0.055242 23.701472 0.30911037E+03 0.66578671E+04 7.114090 5.838295 0.402669 2.157863 0.999833 25.170854 68.743974 0.687693 0.413514 -1.068520 -0.027531 0.014573 0.039027 0.049934 0.002633 0.003701 -0.025133 -0.055154 0.112036 -0.046703 -0.005335 0.052038 7.760484 11.250756 0.265036 0.267061 6.740461 1.822092 5.290235 -0.000001 45 C 3.455359 3.147827 5.152374 -0.056654 40.431209 0.44761830E+03 0.10533343E+05 10.244615 7.030232 0.010946 2.007242 0.999255 27.644345 77.876549 0.628615 0.414060 -1.072510 -0.005365 0.024610 0.014866 0.029248 0.020135 -0.006700 -0.004137 0.053568 -0.067969 -0.024759 -0.020937 0.045696 13.336187 5.496077 -1.991745 -1.514141 15.659165 5.875605 18.853319 0.000001 46 C 3.458008 2.398813 6.313735 0.068320 38.552664 0.43821385E+03 0.10297496E+05 10.021095 7.085607 -0.231174 1.924735 0.999213 27.358884 78.004771 0.606682 0.429635 -1.058521 -0.008829 -0.010153 -0.003786 0.013977 0.001519 0.002329 0.012506 -0.048421 -0.098613 -0.035094 -0.007691 0.042785 12.400618 5.869239 -3.026552 -1.624284 16.183557 3.591306 15.149059 0.000001 47 C 3.189082 2.938440 7.551967 -0.173003 38.967879 0.46289141E+03 0.11100001E+05 10.083682 7.251517 -0.117283 1.922718 0.999426 30.743369 90.465549 0.599587 0.426000 -1.053833 -0.018915 0.023183 -0.001021 0.029938 0.007194 0.008039 -0.038990 0.077054 -0.025261 -0.063498 0.019498 0.044000 12.469893 5.810700 -2.427076 -2.084855 16.061670 5.955963 15.537309 -0.000001 48 C 2.931517 4.305778 7.651690 -0.023086 39.178112 0.43841657E+03 0.10247441E+05 9.951735 6.899623 0.041747 2.011292 0.999282 27.355478 76.414509 0.643550 0.407188 -1.078680 -0.001074 -0.030532 -0.039910 0.050261 0.003769 -0.001800 -0.002009 -0.014004 -0.029857 -0.010408 -0.002768 0.013176 12.832997 5.668942 -1.962863 -2.104382 14.363219 5.280676 18.466829 0.000001 49 C 2.950974 5.096950 6.515260 -0.103163 36.265396 0.45432624E+03 0.10847785E+05 9.719655 7.225273 -0.152514 1.931363 0.998776 29.639855 87.133648 0.595334 0.430895 -1.050447 -0.001962 -0.020865 -0.020456 0.029286 0.001806 0.006465 -0.001341 0.027867 -0.093760 -0.032002 0.001666 0.030336 11.610058 5.385058 -1.507525 -1.302694 13.773491 3.024484 15.671624 0.000002 50 C 3.192070 4.495490 5.264562 -0.068574 36.343534 0.43237137E+03 0.10218328E+05 9.765707 7.077046 -0.291953 1.889373 0.998743 29.405328 86.604414 0.596630 0.434389 -1.046092 -0.000706 -0.012346 0.022522 0.025693 0.014426 0.004326 0.001692 0.067889 -0.054812 -0.027816 -0.018527 0.046342 11.940851 5.372402 -2.075563 -1.399475 15.871790 4.545599 14.578363 0.000001 51 C 3.620664 2.529504 3.777022 0.583413 23.403500 0.25119416E+03 0.52127041E+04 7.621230 5.623855 -0.142382 2.005081 0.999330 22.634960 63.650316 0.625119 0.472161 -1.018649 0.006716 -0.014167 -0.036221 0.039468 -0.027283 0.024524 -0.006112 0.139279 -0.184434 -0.065304 -0.043957 0.109262 9.408744 4.458078 -0.119094 -1.248717 10.140789 3.956497 13.627366 0.000001 52 C 2.676651 4.877727 9.012499 0.559660 25.047236 0.26885546E+03 0.56726538E+04 7.908137 5.801869 0.022217 2.050367 0.999770 23.187017 65.665731 0.618287 0.469514 -1.020466 -0.017838 0.026746 0.054494 0.063270 0.005374 0.027201 -0.011483 0.114668 -0.182375 -0.069172 -0.023474 0.092646 9.666543 5.063892 -0.774948 -1.581563 9.970591 2.830727 13.965146 0.000001 53 C 0.756646 0.365373 1.826184 0.053194 24.638311 0.33235997E+03 0.73044038E+04 7.377440 6.093210 0.261404 2.108243 0.999639 25.722834 71.434758 0.665296 0.418904 -1.062908 0.029411 0.043044 0.008531 0.052826 -0.006039 -0.001851 0.018769 -0.050666 0.103897 -0.043361 -0.001197 0.044558 8.120153 12.213747 -0.083774 0.280496 6.843386 -1.635138 5.303324 0.000000 54 C 6.767971 0.351320 1.824106 0.052521 25.195080 0.34646470E+03 0.76988512E+04 7.543061 6.259171 0.325052 2.127108 0.999587 25.976752 72.690910 0.650030 0.424039 -1.058997 -0.029921 0.049548 0.002840 0.057951 0.007309 -0.005003 0.017777 -0.051852 0.120560 -0.047691 -0.000072 0.047763 8.319767 12.659670 0.370519 -0.321233 6.994625 -1.607777 5.305006 0.000002 55 C 6.738035 2.315901 0.646124 0.052941 24.799720 0.33403477E+03 0.73235531E+04 7.348181 6.079086 0.363617 2.137412 0.999811 25.565280 70.067940 0.673379 0.414874 -1.069392 -0.029320 -0.020995 0.044550 0.057316 -0.005793 0.004820 0.014652 -0.062807 0.099290 -0.048958 0.007701 0.041257 8.040135 12.131869 0.057016 0.001694 6.664475 -1.693373 5.324060 -0.000000 56 C 0.722040 2.331359 0.644047 0.055242 23.701466 0.30911025E+03 0.66578640E+04 7.114088 5.838294 0.402670 2.157864 0.999833 25.170848 68.743953 0.687693 0.413514 -1.068520 0.027531 -0.014573 0.039027 0.049934 0.002633 -0.003701 0.025133 -0.055154 0.112035 -0.046703 -0.005334 0.052038 7.760483 11.250754 0.265038 -0.267062 6.740460 -1.822092 5.290234 -0.000001 57 C 2.325887 10.174226 5.235476 -0.056654 40.431207 0.44761850E+03 0.10533348E+05 10.244616 7.030235 0.010947 2.007242 0.999255 27.644342 77.876541 0.628615 0.414060 -1.072510 -0.005365 0.024610 -0.014866 0.029248 0.020135 0.006700 0.004137 0.053568 -0.067969 -0.024759 -0.020937 0.045696 13.336186 5.496077 -1.991743 1.514140 15.659161 -5.875603 18.853320 0.000001 58 C 2.328536 9.425212 4.074115 0.068320 38.552661 0.43821386E+03 0.10297496E+05 10.021094 7.085607 -0.231173 1.924735 0.999213 27.358880 78.004755 0.606682 0.429635 -1.058521 -0.008829 -0.010153 0.003786 0.013977 0.001519 -0.002329 -0.012506 -0.048421 -0.098613 -0.035094 -0.007691 0.042785 12.400619 5.869239 -3.026552 1.624284 16.183562 -3.591311 15.149056 0.000001 59 C 2.059610 9.964840 2.835883 -0.173003 38.967896 0.46289145E+03 0.11100002E+05 10.083684 7.251517 -0.117283 1.922718 0.999426 30.743369 90.465551 0.599587 0.426000 -1.053833 -0.018915 0.023184 0.001021 0.029938 0.007194 -0.008039 0.038990 0.077054 -0.025261 -0.063498 0.019498 0.044000 12.469898 5.810701 -2.427078 2.084855 16.061685 -5.955968 15.537306 -0.000000 60 C 1.802045 11.332177 2.736160 -0.023086 39.178120 0.43841655E+03 0.10247440E+05 9.951736 6.899623 0.041746 2.011292 0.999282 27.355481 76.414522 0.643550 0.407188 -1.078680 -0.001074 -0.030532 0.039910 0.050261 0.003769 0.001800 0.002009 -0.014004 -0.029857 -0.010408 -0.002768 0.013176 12.832998 5.668943 -1.962865 2.104381 14.363227 -5.280675 18.466825 0.000001 61 C 1.821502 12.123350 3.872590 -0.103163 36.265378 0.45432610E+03 0.10847781E+05 9.719652 7.225272 -0.152515 1.931363 0.998776 29.639857 87.133657 0.595334 0.430895 -1.050447 -0.001962 -0.020865 0.020456 0.029286 0.001806 -0.006465 0.001341 0.027867 -0.093760 -0.032002 0.001666 0.030336 11.610052 5.385057 -1.507524 1.302692 13.773486 -3.024476 15.671613 0.000002 62 C 2.062598 11.521890 5.123288 -0.068574 36.343543 0.43237173E+03 0.10218339E+05 9.765709 7.077049 -0.291954 1.889372 0.998743 29.405330 86.604425 0.596629 0.434389 -1.046092 -0.000706 -0.012346 -0.022522 0.025693 0.014426 -0.004326 -0.001692 0.067888 -0.054812 -0.027815 -0.018527 0.046342 11.940852 5.372403 -2.075561 1.399475 15.871788 -4.545596 14.578365 0.000001 63 C 2.491192 9.555903 6.610828 0.583414 23.403503 0.25119428E+03 0.52127069E+04 7.621231 5.623856 -0.142382 2.005081 0.999330 22.634959 63.650312 0.625119 0.472161 -1.018649 0.006716 -0.014167 0.036221 0.039468 -0.027283 -0.024524 0.006112 0.139279 -0.184434 -0.065304 -0.043958 0.109262 9.408743 4.458078 -0.119094 1.248715 10.140791 -3.956494 13.627360 0.000001 64 C 1.547179 11.904126 1.375351 0.559660 25.047246 0.26885557E+03 0.56726566E+04 7.908139 5.801870 0.022216 2.050367 0.999770 23.187018 65.665735 0.618287 0.469514 -1.020466 -0.017838 0.026746 -0.054494 0.063270 0.005374 -0.027201 0.011483 0.114668 -0.182375 -0.069172 -0.023474 0.092646 9.666546 5.063893 -0.774948 1.581565 9.970590 -2.830729 13.965156 0.000002 65 C -0.372826 7.391772 8.561666 0.053194 24.638318 0.33236014E+03 0.73044082E+04 7.377441 6.093212 0.261404 2.108243 0.999639 25.722833 71.434751 0.665296 0.418904 -1.062908 0.029411 0.043044 -0.008531 0.052826 -0.006039 0.001851 -0.018769 -0.050666 0.103897 -0.043361 -0.001197 0.044558 8.120154 12.213749 -0.083775 -0.280497 6.843388 1.635137 5.303324 0.000000 66 C 5.638499 7.377719 8.563744 0.052521 25.195073 0.34646460E+03 0.76988481E+04 7.543059 6.259169 0.325053 2.127108 0.999587 25.976749 72.690894 0.650030 0.424039 -1.058997 -0.029921 0.049548 -0.002840 0.057951 0.007309 0.005003 -0.017777 -0.051852 0.120560 -0.047691 -0.000072 0.047763 8.319765 12.659666 0.370518 0.321232 6.994623 1.607776 5.305005 0.000001 67 C 5.608563 9.342301 9.741726 0.052941 24.799738 0.33403512E+03 0.73235628E+04 7.348185 6.079089 0.363617 2.137411 0.999811 25.565288 70.067973 0.673379 0.414874 -1.069392 -0.029320 -0.020995 -0.044550 0.057316 -0.005793 -0.004820 -0.014652 -0.062807 0.099290 -0.048958 0.007701 0.041257 8.040140 12.131877 0.057016 -0.001695 6.664479 1.693373 5.324063 -0.000001 68 C -0.407432 9.357759 9.743803 0.055242 23.701474 0.30911040E+03 0.66578682E+04 7.114091 5.838296 0.402669 2.157863 0.999833 25.170855 68.743983 0.687693 0.413514 -1.068520 0.027531 -0.014573 -0.039027 0.049934 0.002633 0.003701 -0.025133 -0.055154 0.112036 -0.046703 -0.005334 0.052038 7.760485 11.250758 0.265037 0.267062 6.740462 1.822092 5.290235 -0.000001 69 C 1.691497 10.904972 15.623326 -0.056654 40.431209 0.44761828E+03 0.10533342E+05 10.244616 7.030233 0.010946 2.007242 0.999255 27.644344 77.876550 0.628615 0.414060 -1.072509 0.005365 -0.024610 -0.014866 0.029248 0.020135 -0.006700 -0.004137 0.053568 -0.067969 -0.024759 -0.020937 0.045696 13.336188 5.496078 -1.991745 -1.514141 15.659166 5.875605 18.853321 0.000001 70 C 1.688848 11.653986 14.461965 0.068320 38.552663 0.43821385E+03 0.10297496E+05 10.021094 7.085606 -0.231173 1.924735 0.999213 27.358884 78.004769 0.606682 0.429635 -1.058521 0.008829 0.010153 0.003786 0.013977 0.001519 0.002329 0.012506 -0.048421 -0.098613 -0.035094 -0.007691 0.042785 12.400618 5.869239 -3.026552 -1.624284 16.183555 3.591306 15.149059 0.000001 71 C 1.957774 11.114359 13.223733 -0.173003 38.967870 0.46289129E+03 0.11099997E+05 10.083679 7.251516 -0.117283 1.922718 0.999426 30.743367 90.465534 0.599587 0.426000 -1.053833 0.018915 -0.023183 0.001021 0.029938 0.007194 0.008039 -0.038990 0.077054 -0.025261 -0.063498 0.019498 0.044000 12.469889 5.810698 -2.427075 -2.084854 16.061664 5.955959 15.537305 -0.000000 72 C 2.215339 9.747021 13.124010 -0.023086 39.178121 0.43841669E+03 0.10247444E+05 9.951736 6.899624 0.041747 2.011292 0.999282 27.355482 76.414523 0.643550 0.407188 -1.078680 0.001074 0.030531 0.039910 0.050261 0.003769 -0.001800 -0.002009 -0.014004 -0.029857 -0.010408 -0.002768 0.013176 12.832999 5.668943 -1.962863 -2.104382 14.363220 5.280677 18.466833 0.000001 73 C 2.195882 8.955849 14.260440 -0.103163 36.265397 0.45432626E+03 0.10847786E+05 9.719656 7.225273 -0.152514 1.931363 0.998776 29.639855 87.133650 0.595334 0.430895 -1.050447 0.001962 0.020865 0.020456 0.029286 0.001806 0.006465 -0.001341 0.027867 -0.093760 -0.032002 0.001666 0.030336 11.610058 5.385058 -1.507525 -1.302694 13.773490 3.024484 15.671626 0.000002 74 C 1.954786 9.557309 15.511138 -0.068574 36.343536 0.43237139E+03 0.10218329E+05 9.765708 7.077047 -0.291954 1.889372 0.998743 29.405329 86.604424 0.596629 0.434389 -1.046092 0.000706 0.012346 -0.022522 0.025693 0.014426 0.004326 0.001692 0.067889 -0.054812 -0.027816 -0.018527 0.046342 11.940853 5.372402 -2.075563 -1.399475 15.871790 4.545599 14.578365 0.000001 75 C 1.526192 11.523295 16.998678 0.583414 23.403498 0.25119414E+03 0.52127035E+04 7.621230 5.623855 -0.142383 2.005081 0.999330 22.634959 63.650312 0.625119 0.472161 -1.018649 -0.006716 0.014167 0.036221 0.039468 -0.027283 0.024524 -0.006112 0.139279 -0.184434 -0.065304 -0.043957 0.109262 9.408743 4.458077 -0.119094 -1.248717 10.140788 3.956496 13.627364 0.000001 76 C 2.470205 9.175072 11.763201 0.559660 25.047236 0.26885545E+03 0.56726536E+04 7.908136 5.801869 0.022217 2.050367 0.999770 23.187017 65.665731 0.618287 0.469514 -1.020466 0.017838 -0.026746 -0.054494 0.063270 0.005374 0.027201 -0.011483 0.114668 -0.182375 -0.069172 -0.023474 0.092646 9.666542 5.063892 -0.774948 -1.581563 9.970590 2.830727 13.965146 0.000001 77 C 4.390210 13.687426 18.949516 0.053194 24.638310 0.33235995E+03 0.73044031E+04 7.377440 6.093210 0.261404 2.108243 0.999639 25.722834 71.434755 0.665296 0.418904 -1.062908 -0.029411 -0.043044 -0.008531 0.052826 -0.006039 -0.001851 0.018769 -0.050666 0.103897 -0.043361 -0.001197 0.044558 8.120152 12.213746 -0.083774 0.280496 6.843386 -1.635138 5.303324 0.000000 78 C -1.621115 13.701479 18.951594 0.052521 25.195080 0.34646470E+03 0.76988511E+04 7.543061 6.259170 0.325052 2.127108 0.999587 25.976752 72.690908 0.650030 0.424039 -1.058997 0.029921 -0.049548 -0.002840 0.057951 0.007309 -0.005003 0.017777 -0.051852 0.120560 -0.047691 -0.000072 0.047763 8.319767 12.659670 0.370519 -0.321233 6.994625 -1.607777 5.305006 0.000002 79 C -1.591179 11.736898 20.129576 0.052941 24.799722 0.33403480E+03 0.73235540E+04 7.348182 6.079086 0.363617 2.137412 0.999811 25.565282 70.067947 0.673379 0.414874 -1.069392 0.029320 0.020995 -0.044550 0.057316 -0.005793 0.004820 0.014652 -0.062807 0.099290 -0.048958 0.007701 0.041257 8.040135 12.131870 0.057016 0.001694 6.664475 -1.693373 5.324061 -0.000000 80 C 4.424816 11.721440 20.131653 0.055242 23.701465 0.30911024E+03 0.66578636E+04 7.114088 5.838293 0.402670 2.157864 0.999833 25.170848 68.743952 0.687693 0.413514 -1.068520 -0.027531 0.014573 -0.039027 0.049934 0.002633 -0.003701 0.025133 -0.055154 0.112035 -0.046703 -0.005334 0.052038 7.760482 11.250754 0.265038 -0.267062 6.740460 -1.822092 5.290234 -0.000001 81 N 2.325691 6.024435 16.732749 0.526061 20.892811 0.23918387E+03 0.47784820E+04 6.446039 5.108286 -0.031023 2.103416 0.999409 20.256380 51.384091 0.749373 0.409119 -1.083330 -0.014408 0.057142 -0.003926 0.059062 -0.005826 -0.027758 -0.019263 -0.013714 0.197023 -0.051196 -0.024319 0.075514 7.232039 6.910855 -1.049058 1.542775 10.143903 -0.505861 4.641359 0.000000 82 N 4.915085 5.649225 11.626082 -0.169909 30.334174 0.47210617E+03 0.11144324E+05 8.180426 7.112898 -0.010296 2.037085 0.997868 26.847004 73.267683 0.645665 0.401869 -1.091624 0.164901 -0.007261 0.018206 0.166061 -0.005569 0.007469 0.004369 -0.186933 0.170644 -0.122395 0.055444 0.066951 8.781999 11.303917 0.082194 -0.353201 8.406633 2.337528 6.635446 0.000001 83 N 0.242428 5.692789 11.663478 -0.162562 30.782705 0.48621811E+03 0.11517330E+05 8.208028 7.155110 0.013014 2.051032 0.997771 26.548179 71.660588 0.654866 0.394851 -1.100721 -0.145717 -0.012871 0.020057 0.147653 0.001421 -0.004658 0.021536 -0.151555 0.113953 -0.094965 0.024070 0.070895 8.945043 12.523108 -0.224571 0.437298 7.966221 1.915286 6.345799 0.000001 84 N 3.950637 1.001965 6.344899 0.526060 20.892822 0.23918404E+03 0.47784862E+04 6.446042 5.108288 -0.031023 2.103416 0.999409 20.256382 51.384100 0.749373 0.409119 -1.083330 0.014408 -0.057142 -0.003926 0.059062 -0.005826 0.027758 0.019263 -0.013714 0.197023 -0.051196 -0.024319 0.075514 7.232043 6.910855 -1.049059 -1.542775 10.143912 0.505862 4.641361 0.000000 85 N 1.361243 1.377174 1.238232 -0.169909 30.334164 0.47210591E+03 0.11144316E+05 8.180425 7.112896 -0.010295 2.037085 0.997868 26.847004 73.267684 0.645665 0.401869 -1.091624 -0.164901 0.007261 0.018206 0.166061 -0.005569 -0.007469 -0.004369 -0.186933 0.170644 -0.122395 0.055444 0.066951 8.781997 11.303915 0.082196 0.353199 8.406631 -2.337528 6.635445 0.000001 86 N 6.033900 1.333611 1.275628 -0.162562 30.782699 0.48621791E+03 0.11517325E+05 8.208027 7.155108 0.013015 2.051032 0.997771 26.548180 71.660592 0.654866 0.394851 -1.100721 0.145717 0.012871 0.020057 0.147653 0.001422 0.004658 -0.021536 -0.151555 0.113953 -0.094965 0.024070 0.070895 8.945042 12.523108 -0.224570 -0.437300 7.966219 -1.915286 6.345799 0.000001 87 N 2.821165 8.028364 4.042951 0.526061 20.892806 0.23918381E+03 0.47784804E+04 6.446037 5.108285 -0.031022 2.103417 0.999409 20.256377 51.384079 0.749373 0.409119 -1.083330 0.014408 -0.057143 0.003926 0.059062 -0.005826 -0.027758 -0.019263 -0.013714 0.197023 -0.051196 -0.024319 0.075514 7.232037 6.910854 -1.049057 1.542775 10.143900 -0.505861 4.641358 0.000000 88 N 0.231771 8.403574 9.149618 -0.169909 30.334174 0.47210617E+03 0.11144324E+05 8.180427 7.112898 -0.010295 2.037085 0.997868 26.847004 73.267685 0.645665 0.401869 -1.091624 -0.164901 0.007261 -0.018206 0.166061 -0.005569 0.007469 0.004369 -0.186933 0.170645 -0.122395 0.055444 0.066951 8.781999 11.303917 0.082194 -0.353201 8.406633 2.337528 6.635446 0.000001 89 N 4.904428 8.360010 9.112222 -0.162562 30.782707 0.48621814E+03 0.11517331E+05 8.208029 7.155110 0.013014 2.051032 0.997771 26.548180 71.660594 0.654866 0.394851 -1.100721 0.145717 0.012871 -0.020057 0.147653 0.001422 -0.004658 0.021536 -0.151555 0.113953 -0.094965 0.024070 0.070895 8.945044 12.523109 -0.224571 0.437299 7.966222 1.915287 6.345800 0.000001 90 N 1.196219 13.050834 14.430801 0.526061 20.892823 0.23918407E+03 0.47784867E+04 6.446041 5.108288 -0.031024 2.103416 0.999409 20.256382 51.384097 0.749373 0.409119 -1.083330 -0.014408 0.057143 0.003926 0.059062 -0.005826 0.027758 0.019263 -0.013714 0.197023 -0.051196 -0.024319 0.075514 7.232042 6.910855 -1.049059 -1.542775 10.143911 0.505862 4.641361 0.000000 91 N 3.785613 12.675625 19.537468 -0.169909 30.334166 0.47210595E+03 0.11144318E+05 8.180425 7.112897 -0.010295 2.037085 0.997868 26.847005 73.267689 0.645665 0.401869 -1.091624 0.164901 -0.007261 -0.018206 0.166061 -0.005569 -0.007469 -0.004369 -0.186933 0.170644 -0.122395 0.055444 0.066951 8.781998 11.303916 0.082196 0.353199 8.406632 -2.337529 6.635446 0.000001 92 N -0.887044 12.719188 19.500072 -0.162562 30.782700 0.48621792E+03 0.11517325E+05 8.208028 7.155108 0.013014 2.051032 0.997771 26.548180 71.660593 0.654866 0.394851 -1.100721 -0.145717 -0.012871 -0.020057 0.147653 0.001421 0.004658 -0.021536 -0.151555 0.113953 -0.094965 0.024070 0.070895 8.945042 12.523108 -0.224570 -0.437300 7.966219 -1.915286 6.345799 0.000001 93 O 2.769565 5.727921 14.048528 -0.581258 37.010799 0.57805940E+03 0.14169733E+05 8.937334 7.501739 0.281456 2.135434 0.995160 28.203137 75.193986 0.684438 0.365075 -1.132678 -0.019812 -0.014297 0.003080 0.024626 -0.011036 -0.020204 -0.017480 -0.042044 -0.162222 -0.063802 0.011470 0.052332 10.309103 5.852465 0.003546 -0.122435 14.539768 -3.873406 10.535075 0.000002 94 O 2.402198 3.756313 13.215423 -0.549848 28.387017 0.44310139E+03 0.10153913E+05 7.288775 6.441366 0.680725 2.269963 0.998540 27.031141 69.477102 0.761188 0.351143 -1.144782 0.003108 0.006791 0.010618 0.012981 -0.007209 0.005034 0.040882 0.071113 0.083336 -0.067896 0.022361 0.045535 7.822632 5.210845 0.300909 1.353657 6.924547 -0.057093 11.332506 0.000000 95 O 3.668774 0.889542 19.552011 -0.610310 45.505217 0.73628220E+03 0.19189343E+05 10.216791 8.528572 -0.127017 1.987898 0.993564 29.674197 81.799275 0.634382 0.370459 -1.127609 0.002211 0.021078 -0.018722 0.028279 0.001094 -0.017672 -0.007197 -0.042037 -0.178971 -0.064343 0.012904 0.051439 11.576317 7.996460 -1.191668 0.566149 16.907256 -2.213290 9.825236 0.000001 96 O 3.706748 2.938440 20.378884 -0.537357 30.214788 0.46487348E+03 0.10772180E+05 7.635417 6.611385 0.467545 2.210065 0.996310 26.944288 69.447498 0.749645 0.352599 -1.144571 0.001988 -0.007441 -0.000414 0.007713 0.008336 -0.002996 0.045965 0.058240 0.087588 -0.066883 0.015452 0.051431 8.401493 6.070172 0.158724 0.994014 6.850668 1.204737 12.283640 -0.000000 97 O 3.152442 6.819823 17.129565 -0.303741 20.149363 0.28363383E+03 0.57981952E+04 5.735658 5.118799 1.002728 2.432372 0.999009 23.445248 56.421902 0.864892 0.346425 -1.151730 -0.040341 -0.019145 -0.031974 0.054921 0.133810 -0.009999 0.004047 0.028936 0.209044 -0.169823 0.069337 0.100486 6.002951 5.343158 1.805149 0.876275 8.212333 0.682478 4.453363 -0.000001 98 O 1.168009 6.278791 16.313080 -0.341675 22.230962 0.33461570E+03 0.71326271E+04 6.166422 5.607314 0.891774 2.373067 0.999022 24.537557 60.399230 0.815470 0.352367 -1.146260 0.040968 0.020903 -0.013574 0.047954 -0.050611 0.026914 -0.050566 0.269481 0.195484 -0.184735 0.052533 0.132202 6.400863 8.294593 -1.707459 1.394673 5.830509 -0.862122 5.077486 -0.000001 99 O 3.506763 1.298479 3.660678 -0.581258 37.010804 0.57805954E+03 0.14169737E+05 8.937334 7.501739 0.281455 2.135434 0.995160 28.203140 75.193996 0.684438 0.365075 -1.132678 0.019812 0.014297 0.003080 0.024626 -0.011036 0.020204 0.017480 -0.042044 -0.162222 -0.063802 0.011469 0.052332 10.309104 5.852466 0.003546 0.122435 14.539768 3.873406 10.535077 0.000002 100 O 3.874130 3.270086 2.827573 -0.549848 28.387011 0.44310113E+03 0.10153906E+05 7.288774 6.441364 0.680725 2.269963 0.998540 27.031140 69.477100 0.761188 0.351143 -1.144782 -0.003108 -0.006790 0.010618 0.012981 -0.007209 -0.005034 -0.040882 0.071113 0.083336 -0.067896 0.022361 0.045535 7.822632 5.210844 0.300909 -1.353658 6.924543 0.057094 11.332510 0.000000 101 O 2.607554 6.136857 9.164161 -0.610310 45.505195 0.73628150E+03 0.19189320E+05 10.216787 8.528568 -0.127017 1.987899 0.993564 29.674196 81.799270 0.634382 0.370459 -1.127609 -0.002211 -0.021078 -0.018722 0.028279 0.001094 0.017672 0.007197 -0.042037 -0.178971 -0.064343 0.012904 0.051439 11.576313 7.996456 -1.191668 -0.566149 16.907250 2.213293 9.825234 0.000001 102 O 2.569580 4.087959 9.991034 -0.537357 30.214802 0.46487386E+03 0.10772191E+05 7.635420 6.611389 0.467546 2.210065 0.996310 26.944290 69.447507 0.749645 0.352599 -1.144571 -0.001988 0.007441 -0.000414 0.007713 0.008336 0.002996 -0.045965 0.058240 0.087588 -0.066883 0.015452 0.051431 8.401496 6.070174 0.158725 -0.994014 6.850674 -1.204739 12.283639 -0.000000 103 O 3.123886 0.206576 6.741715 -0.303741 20.149368 0.28363398E+03 0.57981988E+04 5.735660 5.118801 1.002727 2.432371 0.999009 23.445247 56.421901 0.864892 0.346425 -1.151730 0.040342 0.019145 -0.031973 0.054920 0.133810 0.009999 -0.004048 0.028935 0.209043 -0.169823 0.069337 0.100486 6.002953 5.343157 1.805149 -0.876274 8.212337 -0.682477 4.453364 -0.000001 104 O 5.108319 0.747609 5.925230 -0.341675 22.230958 0.33461567E+03 0.71326262E+04 6.166421 5.607314 0.891774 2.373067 0.999022 24.537556 60.399227 0.815470 0.352367 -1.146260 -0.040968 -0.020903 -0.013574 0.047954 -0.050611 -0.026915 0.050566 0.269481 0.195483 -0.184736 0.052533 0.132203 6.400862 8.294592 -1.707459 -1.394673 5.830509 0.862122 5.077486 -0.000001 105 O 2.377291 8.324878 6.727172 -0.581258 37.010802 0.57805947E+03 0.14169735E+05 8.937334 7.501739 0.281456 2.135434 0.995160 28.203138 75.193991 0.684438 0.365075 -1.132678 0.019812 0.014297 -0.003080 0.024626 -0.011036 -0.020204 -0.017480 -0.042044 -0.162222 -0.063802 0.011470 0.052332 10.309104 5.852466 0.003546 -0.122435 14.539770 -3.873406 10.535076 0.000002 106 O 2.744658 10.296486 7.560277 -0.549848 28.387023 0.44310149E+03 0.10153916E+05 7.288776 6.441367 0.680725 2.269963 0.998540 27.031143 69.477110 0.761187 0.351143 -1.144782 -0.003108 -0.006791 -0.010618 0.012981 -0.007209 0.005034 0.040882 0.071113 0.083336 -0.067896 0.022361 0.045535 7.822634 5.210845 0.300909 1.353657 6.924548 -0.057093 11.332508 0.000000 107 O 1.478082 13.163257 1.223689 -0.610310 45.505221 0.73628230E+03 0.19189346E+05 10.216792 8.528572 -0.127017 1.987898 0.993564 29.674199 81.799282 0.634382 0.370459 -1.127609 -0.002211 -0.021078 0.018722 0.028279 0.001094 -0.017672 -0.007197 -0.042037 -0.178971 -0.064343 0.012904 0.051439 11.576318 7.996460 -1.191668 0.566149 16.907257 -2.213290 9.825236 0.000001 108 O 1.440108 11.114359 0.396816 -0.537357 30.214790 0.46487353E+03 0.10772181E+05 7.635418 6.611386 0.467545 2.210065 0.996310 26.944287 69.447498 0.749645 0.352599 -1.144571 -0.001988 0.007441 0.000414 0.007713 0.008336 -0.002996 0.045965 0.058240 0.087588 -0.066883 0.015452 0.051431 8.401494 6.070172 0.158724 0.994014 6.850668 1.204737 12.283642 -0.000000 109 O 1.994414 7.232976 3.646135 -0.303742 20.149368 0.28363391E+03 0.57981972E+04 5.735660 5.118801 1.002726 2.432371 0.999009 23.445244 56.421899 0.864892 0.346425 -1.151730 0.040341 0.019145 0.031973 0.054920 0.133810 -0.009999 0.004048 0.028935 0.209043 -0.169822 0.069337 0.100486 6.002953 5.343159 1.805149 0.876275 8.212336 0.682478 4.453365 -0.000001 110 O 3.978847 7.774008 4.462620 -0.341675 22.230948 0.33461545E+03 0.71326204E+04 6.166419 5.607312 0.891775 2.373068 0.999022 24.537550 60.399205 0.815470 0.352367 -1.146260 -0.040968 -0.020903 0.013574 0.047954 -0.050611 0.026914 -0.050565 0.269481 0.195483 -0.184735 0.052533 0.132202 6.400860 8.294590 -1.707458 1.394673 5.830507 -0.862121 5.077484 -0.000001 111 O 1.640093 12.754320 17.115022 -0.581258 37.010800 0.57805947E+03 0.14169735E+05 8.937333 7.501739 0.281456 2.135434 0.995160 28.203139 75.193991 0.684438 0.365075 -1.132678 -0.019812 -0.014297 -0.003080 0.024626 -0.011036 0.020204 0.017480 -0.042044 -0.162222 -0.063802 0.011470 0.052332 10.309103 5.852465 0.003546 0.122435 14.539767 3.873406 10.535076 0.000002 112 O 1.272726 10.782713 17.948127 -0.549848 28.387019 0.44310130E+03 0.10153911E+05 7.288776 6.441365 0.680725 2.269963 0.998540 27.031143 69.477113 0.761188 0.351143 -1.144782 0.003108 0.006791 -0.010618 0.012981 -0.007209 -0.005034 -0.040882 0.071113 0.083336 -0.067896 0.022361 0.045535 7.822634 5.210845 0.300909 -1.353658 6.924545 0.057095 11.332513 0.000000 113 O 2.539302 7.915942 11.611539 -0.610310 45.505193 0.73628145E+03 0.19189319E+05 10.216787 8.528567 -0.127017 1.987899 0.993564 29.674195 81.799267 0.634382 0.370459 -1.127609 0.002211 0.021078 0.018722 0.028279 0.001094 0.017672 0.007197 -0.042037 -0.178971 -0.064343 0.012904 0.051439 11.576313 7.996455 -1.191668 -0.566149 16.907249 2.213293 9.825234 0.000001 114 O 2.577276 9.964840 10.784666 -0.537357 30.214807 0.46487395E+03 0.10772193E+05 7.635421 6.611389 0.467545 2.210065 0.996310 26.944291 69.447513 0.749645 0.352599 -1.144571 0.001988 -0.007441 0.000414 0.007713 0.008336 0.002996 -0.045965 0.058240 0.087588 -0.066883 0.015452 0.051431 8.401497 6.070175 0.158725 -0.994014 6.850675 -1.204739 12.283641 -0.000000 115 O 2.022970 13.846223 14.033985 -0.303742 20.149356 0.28363376E+03 0.57981930E+04 5.735656 5.118797 1.002728 2.432371 0.999009 23.445250 56.421894 0.864892 0.346425 -1.151730 -0.040342 -0.019145 0.031974 0.054921 0.133810 0.009999 -0.004047 0.028936 0.209043 -0.169822 0.069336 0.100486 6.002948 5.343153 1.805147 -0.876274 8.212330 -0.682477 4.453361 -0.000001 116 O 0.038537 13.305190 14.850470 -0.341675 22.230951 0.33461554E+03 0.71326228E+04 6.166419 5.607313 0.891774 2.373067 0.999022 24.537554 60.399218 0.815470 0.352367 -1.146260 0.040968 0.020903 0.013574 0.047954 -0.050611 -0.026915 0.050566 0.269481 0.195484 -0.184736 0.052533 0.132203 6.400861 8.294590 -1.707458 -1.394672 5.830507 0.862121 5.077485 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000050 The total net atomic charge of the unit cell is 0.000013 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= 101580 The rms potential error without charges in kcal/mol is= 5.62889 The rms potential error with partial charges in kcal/mol is= 1.01495 The RRMSE value at monopole order= 0.18031 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.01297 The RRMSE value at monopole order with cloud penetration is= 0.17996 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.43381 The RRMSE value at dipole order= 0.07707 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.42463 The RRMSE value at dipole order with cloud penetration= 0.07544 ****************************************************** 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.