176 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 16.416600 0.000000 0.000000 }, { -7.341201 14.683716 0.000000 }, { -7.341201 -5.609270 13.570100 }] H 3.444497 5.667582 2.682809 0.129904 H 1.571030 5.269019 4.098170 0.123299 H 1.038584 6.842036 5.717083 0.124987 H 2.363269 8.665429 6.002055 0.086027 H 7.898702 -2.532085 12.985229 0.129876 H -1.928444 5.098260 0.426101 0.123315 H 12.336659 5.184051 1.287802 0.124999 H 10.953245 3.396956 1.057111 0.086051 H 9.216960 1.819821 2.620386 0.129925 H 8.735659 2.419632 4.874380 0.123313 H 7.090570 4.002561 5.282840 0.124979 H 6.052020 5.030027 3.543153 0.086029 H 2.126240 11.462170 6.262601 0.129853 H 7.323527 -2.198847 6.434941 0.123315 H 6.284674 -2.122967 8.507096 0.124996 H 7.264494 -3.114135 10.301063 0.086036 H -1.710299 3.406864 10.887291 0.129904 H 0.163168 3.805427 9.471930 0.123299 H 0.695614 2.232410 7.853017 0.124986 H -0.629071 0.409017 7.568045 0.086027 H -6.164504 11.606531 0.584871 0.129876 H 3.662642 3.976186 13.143999 0.123315 H -10.602461 3.890395 12.282298 0.124998 H -9.219047 5.677490 12.512989 0.086051 H -7.482762 7.254625 10.949714 0.129925 H -7.001461 6.654814 8.695720 0.123313 H -5.356372 5.071885 8.287260 0.124979 H -4.317822 4.044419 10.026947 0.086029 H -0.392042 -2.387724 7.307499 0.129853 H -5.589329 11.273293 7.135159 0.123314 H -4.550476 11.197413 5.063004 0.124995 H -5.530296 12.188581 3.269037 0.086036 Pb 4.899716 10.573935 4.492517 0.939561 Pb 10.878155 -0.032791 0.291757 0.939558 Pb 5.479236 4.827648 0.081149 0.939552 Pb -6.117964 -4.432996 11.488175 0.939608 Pb -3.165518 -1.499489 9.077583 0.939561 Pb -9.143957 9.107237 13.278343 0.939558 Pb -3.745038 4.246798 13.488951 0.939553 Pb 7.852162 13.507442 2.081925 0.939608 C 7.399570 7.549576 0.080064 0.524225 C 6.560605 7.934162 1.234879 -0.006173 C 6.588297 9.096053 1.979878 -0.008344 C 5.058061 7.807578 2.727590 0.242719 C 7.307496 10.372379 1.890315 0.545254 C 3.949821 7.410918 3.577078 0.150646 C 3.213574 6.266888 3.357243 -0.154279 C 2.088993 6.034553 4.199946 -0.000923 C 1.780556 6.963835 5.170208 -0.145401 C 2.573237 8.064869 5.323550 0.101764 C 1.250877 7.396667 11.291680 0.524106 C 0.172320 8.197205 11.909120 -0.006161 C -1.088694 7.797567 12.304010 -0.008352 C 6.508310 -4.810012 12.734182 0.242660 C -1.796147 6.513981 12.382716 0.545220 C 6.142437 -3.502278 13.247132 0.150608 C 7.034317 -2.454437 13.323124 -0.154192 C -2.490453 4.359948 0.365036 -0.000923 C 12.643011 4.414336 0.865772 -0.145432 C 11.823902 3.329636 0.736856 0.101763 C 1.961082 -4.521942 11.149194 0.524091 C 1.241912 -3.675665 12.124884 -0.006191 C 0.215043 -2.779219 11.906406 -0.008349 C 8.024411 2.778100 0.419316 0.242671 C -0.604946 -2.398222 10.750233 0.545242 C 7.883608 3.116742 1.823821 0.150628 C 8.577644 2.466584 2.821224 -0.154300 C 8.282554 2.821442 4.168735 -0.000910 C 7.313428 3.771483 4.410283 -0.145459 C 6.683087 4.372127 3.358600 0.101798 C -9.727235 9.321693 7.007600 0.524141 C 5.491013 9.660538 7.804165 -0.006132 C -11.132039 9.526346 9.162532 -0.008392 C 3.541961 10.365958 8.257406 0.242601 C -10.300305 9.138089 10.307848 0.545241 C 2.208650 10.938392 8.215339 0.150618 C 1.670248 11.492360 7.074093 -0.154221 C 7.732585 -2.573434 7.181297 -0.000917 C 7.110139 -2.539804 8.410748 -0.145435 C 7.714052 -3.124115 9.486857 0.101764 C -5.665372 1.524870 13.490036 0.524226 C -4.826407 1.140284 12.335221 -0.006174 C -4.854099 -0.021607 11.590222 -0.008344 C -3.323863 1.266868 10.842510 0.242719 C -5.573298 -1.297933 11.679785 0.545255 C -2.215623 1.663528 9.993022 0.150646 C -1.479376 2.807558 10.212857 -0.154280 C -0.354795 3.039893 9.370154 -0.000923 C -0.046358 2.110611 8.399892 -0.145400 C -0.839039 1.009577 8.246550 0.101765 C 0.483321 1.677779 2.278420 0.524105 C 1.561878 0.877241 1.660980 -0.006161 C 2.822892 1.276879 1.266090 -0.008352 C -4.774112 13.884458 0.835918 0.242660 C 3.530345 2.560465 1.187384 0.545221 C -4.408239 12.576724 0.322968 0.150608 C -5.300119 11.528883 0.246976 -0.154191 C -12.191949 4.714498 13.205064 -0.000923 C -10.908813 4.660110 12.704328 -0.145431 C -10.089704 5.744810 12.833244 0.101764 C -0.226884 13.596388 2.420906 0.524094 C 0.492286 12.750111 1.445216 -0.006192 C 1.519155 11.853665 1.663694 -0.008347 C -6.290213 6.296346 13.150784 0.242671 C 2.339144 11.472668 2.819867 0.545241 C -6.149410 5.957704 11.746279 0.150629 C -6.843446 6.607862 10.748876 -0.154300 C -6.548356 6.253004 9.401365 -0.000910 C -5.579230 5.302963 9.159817 -0.145459 C -4.948889 4.702319 10.211500 0.101799 C 11.461433 -0.247247 6.562500 0.524141 C -3.756815 -0.586092 5.765935 -0.006132 C 12.866237 -0.451900 4.407568 -0.008393 C -1.807763 -1.291512 5.312694 0.242601 C 12.034503 -0.063643 3.262252 0.545243 C -0.474452 -1.863946 5.354761 0.150618 C 0.063950 -2.417914 6.496007 -0.154221 C -5.998387 11.647880 6.388803 -0.000917 C -5.375941 11.614250 5.159352 -0.145434 C -5.979854 12.198561 4.083243 0.101765 N 5.598222 7.124701 1.697620 -0.395794 N 5.633905 8.985810 2.939284 -0.316873 N 3.621470 8.324098 4.564982 -0.252826 N 0.338917 9.498500 12.181879 -0.395860 N -1.720001 8.887850 12.810174 -0.316842 N 12.196925 2.192002 0.181839 -0.252811 N 1.535564 -3.715123 13.431685 -0.395917 N -0.113147 -2.237501 13.107360 -0.316877 N 6.919979 4.073531 2.095223 -0.252864 N 4.401575 10.191831 7.232863 -0.395731 N 4.027050 9.964668 9.427148 -0.316845 N 8.898416 -3.703925 9.436648 -0.252855 N -3.864024 1.949745 11.872480 -0.395794 N -3.899707 0.088636 10.630816 -0.316874 N -1.887272 0.750348 9.005118 -0.252826 N 1.395281 -0.424054 1.388221 -0.395860 N 3.454199 0.186596 0.759926 -0.316842 N -10.462727 6.882444 13.388261 -0.252811 N 0.198634 12.789569 0.138415 -0.395917 N 1.847345 11.311947 0.462740 -0.316878 N -5.185781 5.000915 11.474877 -0.252864 N -2.667377 -1.117385 6.337237 -0.395731 N -2.292852 -0.890222 4.142952 -0.316845 N -7.164218 12.778371 4.133452 -0.252855 O -0.062470 0.862364 13.114145 -0.455362 O 0.933513 2.819919 13.230848 -0.309911 O 8.175129 10.526097 1.006901 -0.392017 O 6.965353 11.253500 2.724876 -0.530532 O 2.302579 7.899290 10.967355 -0.455177 O 1.018822 6.119594 11.116626 -0.309757 O -1.242523 5.481857 11.952544 -0.391774 O -2.936926 6.549380 12.918735 -0.530678 O -4.469992 9.440974 11.489804 -0.455156 O -5.775531 10.223539 9.902102 -0.309768 O -0.354440 -2.891928 9.632057 -0.391800 O -1.546066 -1.593336 10.987710 -0.530714 O 6.710102 9.467173 5.806646 -0.455349 O -8.688734 8.862467 7.660321 -0.309805 O -9.129554 8.753389 10.112439 -0.391985 O -10.842108 9.249722 11.440951 -0.530582 O 1.796668 8.212082 0.455955 -0.455362 O 0.800685 6.254527 0.339253 -0.309912 O -6.440931 -1.451651 12.563199 -0.392016 O -5.231155 -2.179054 10.845224 -0.530532 O -0.568381 1.175156 2.602745 -0.455177 O 0.715376 2.954852 2.453474 -0.309755 O 2.976721 3.592589 1.617556 -0.391775 O 4.671124 2.525066 0.651365 -0.530678 O 6.204190 -0.366528 2.080296 -0.455158 O 7.509729 -1.149093 3.667998 -0.309778 O 2.088638 11.966374 3.938043 -0.391795 O 3.280264 10.667782 2.582390 -0.530713 O -4.975904 -0.392727 7.763454 -0.455347 O 10.422932 0.211979 5.909779 -0.309800 O 10.863752 0.321057 3.457661 -0.391988 O 12.576306 -0.175276 2.129149 -0.530583 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 H 3.444497 5.667582 2.682809 0.129904 1.020656 0.71471436E+01 0.69696932E+02 1.801191 1.656470 -1.387308 2.226376 0.993245 3.883118 11.622339 0.436274 1.439679 -0.673727 0.001947 -0.021345 -0.025240 0.033113 0.003892 -0.004457 0.002305 0.004410 -0.007181 -0.007351 0.000684 0.006667 1.898099 1.558512 -0.080785 -0.158987 2.171500 0.583608 1.964287 0.000330 2 H 1.571030 5.269019 4.098170 0.123299 1.143925 0.79194970E+01 0.77047706E+02 1.775398 1.622927 -0.826090 2.501794 0.999529 3.282386 8.955128 0.504792 1.247187 -0.718171 -0.024706 -0.034306 -0.007637 0.042960 0.007380 -0.009538 0.004902 0.000747 -0.006916 -0.014804 0.004367 0.010437 1.858659 1.755640 0.581287 0.027149 2.324763 0.197020 1.495574 -0.000221 3 H 1.038584 6.842036 5.717083 0.124987 1.045441 0.72013821E+01 0.66994543E+02 1.538767 1.446645 -0.758519 2.525007 0.999830 2.982426 7.429311 0.604148 1.089782 -0.758567 -0.030795 -0.005923 0.020295 0.037354 0.010372 -0.012982 0.010674 0.000227 -0.008784 -0.022937 0.010087 0.012849 1.569183 1.780940 0.138172 -0.456219 1.309540 -0.043224 1.617069 0.000020 4 H 2.363269 8.665429 6.002055 0.086027 1.187780 0.81641965E+01 0.80470318E+02 1.840510 1.656066 -1.137858 2.331123 0.995472 3.625785 10.134695 0.493300 1.259717 -0.712502 -0.012715 0.024137 0.035042 0.044409 0.003676 -0.011490 0.004428 0.000283 0.016077 -0.013626 -0.000075 0.013701 1.958511 1.478435 -0.107365 -0.194327 2.084912 0.760664 2.312185 0.000096 5 H 7.898702 -2.532085 12.985229 0.129876 1.020662 0.71471508E+01 0.69697006E+02 1.801203 1.656475 -1.387285 2.226379 0.993247 3.883130 11.622368 0.436272 1.439686 -0.673726 0.032466 0.000091 -0.006555 0.033121 0.001107 -0.002146 0.005471 -0.003908 -0.010944 -0.007354 0.000677 0.006677 1.898118 2.519244 0.110142 -0.409445 1.568524 0.013151 1.606585 0.000329 6 H -1.928444 5.098260 0.426101 0.123315 1.143794 0.79184399E+01 0.77035280E+02 1.775311 1.622856 -0.826011 2.501838 0.999530 3.282230 8.954741 0.504783 1.247245 -0.718158 0.027888 0.032338 0.004693 0.042960 0.001554 -0.005745 0.007470 -0.005310 -0.030048 -0.014801 0.004363 0.010437 1.858563 2.004402 0.597454 -0.015500 2.209526 0.066220 1.361762 -0.000219 7 H 12.336659 5.184051 1.287802 0.124999 1.045537 0.72022229E+01 0.67004742E+02 1.538924 1.446782 -0.758556 2.525001 0.999830 2.982413 7.429563 0.604082 1.089861 -0.758548 -0.010247 0.031293 0.017635 0.037353 0.003272 -0.008943 0.011567 -0.000869 -0.045395 -0.022935 0.010089 0.012846 1.569348 1.422035 -0.245712 -0.153680 1.921392 0.329694 1.364618 0.000021 8 H 10.953245 3.396956 1.057111 0.086051 1.187713 0.81637172E+01 0.80465823E+02 1.840593 1.656133 -1.137891 2.331131 0.995472 3.625729 10.135133 0.493229 1.259893 -0.712465 -0.040951 0.009040 0.014568 0.044395 -0.005532 -0.006331 0.005301 -0.000337 -0.032495 -0.013630 -0.000075 0.013705 1.958605 2.882257 -0.050830 -0.411543 1.478895 0.040823 1.514662 0.000096 9 H 9.216960 1.819821 2.620386 0.129925 1.020433 0.71451937E+01 0.69672286E+02 1.800851 1.656188 -1.386865 2.226593 0.993253 3.882479 11.619479 0.436339 1.439582 -0.673747 0.019960 -0.026300 -0.002432 0.033106 -0.003946 -0.000996 -0.000698 0.000136 0.019681 -0.007330 0.000659 0.006671 1.897724 2.113095 -0.623053 -0.044765 1.996980 0.038668 1.583098 0.000331 10 H 8.735659 2.419632 4.874380 0.123313 1.144170 0.79215581E+01 0.77073557E+02 1.775769 1.623232 -0.826039 2.501827 0.999530 3.282415 8.955842 0.504695 1.247332 -0.718142 0.019634 -0.021363 0.031675 0.042956 -0.009554 0.000522 0.001123 0.000444 0.031052 -0.014787 0.004354 0.010433 1.859068 1.746326 -0.371978 0.470216 1.697697 -0.375872 2.133182 -0.000221 11 H 7.090570 4.002561 5.282840 0.124979 1.046354 0.72090872E+01 0.67084279E+02 1.539782 1.447528 -0.758677 2.524933 0.999830 2.982793 7.431270 0.603894 1.089947 -0.758537 -0.008479 0.007223 0.035648 0.037348 -0.016528 -0.000195 0.000353 -0.000982 0.038327 -0.022923 0.010091 0.012832 1.570248 1.294037 -0.112582 -0.160967 1.342409 0.239330 2.074299 0.000019 12 H 6.052020 5.030027 3.543153 0.086029 1.187552 0.81624437E+01 0.80448950E+02 1.840288 1.655899 -1.137830 2.331138 0.995473 3.625658 10.134176 0.493318 1.259733 -0.712498 -0.027266 0.032152 0.013922 0.044396 -0.009202 -0.001528 0.007680 -0.004432 0.020814 -0.013632 -0.000086 0.013718 1.958252 2.049251 -0.776965 -0.128411 2.312785 0.163996 1.512719 0.000097 13 H 2.126240 11.462170 6.262601 0.129853 1.020686 0.71473517E+01 0.69698706E+02 1.801147 1.656434 -1.387195 2.226407 0.993250 3.883122 11.621914 0.436307 1.439575 -0.673746 0.014434 0.005055 -0.029380 0.033123 -0.006233 -0.000147 -0.002150 0.004700 0.001250 -0.007318 0.000662 0.006656 1.898053 1.670484 -0.060063 -0.364746 1.470429 -0.031016 2.553245 0.000327 14 H 7.323527 -2.198847 6.434941 0.123315 1.143923 0.79194262E+01 0.77046396E+02 1.775378 1.622908 -0.825988 2.501853 0.999530 3.282135 8.954237 0.504803 1.247169 -0.718177 -0.016451 0.019396 -0.034615 0.042954 -0.009704 -0.000693 -0.003880 0.014526 0.011351 -0.014785 0.004349 0.010435 1.858637 1.690629 -0.229452 0.381895 1.542443 -0.421267 2.342838 -0.000219 15 H 6.284674 -2.122967 8.507096 0.124996 1.045834 0.72045777E+01 0.67030774E+02 1.539128 1.446956 -0.758554 2.524997 0.999830 2.982351 7.429147 0.604097 1.089767 -0.758580 -0.032568 0.018140 0.002282 0.037349 -0.014125 -0.003339 -0.006822 0.018692 0.024806 -0.022918 0.010087 0.012831 1.569564 2.018419 -0.356097 -0.090597 1.366097 0.006807 1.324176 0.000021 16 H 7.264494 -3.114135 10.301063 0.086036 1.187471 0.81617891E+01 0.80441369E+02 1.840258 1.655872 -1.137743 2.331186 0.995475 3.625578 10.134080 0.493301 1.259794 -0.712485 -0.026402 0.001016 0.035676 0.044395 -0.005776 -0.005818 -0.001776 0.021434 0.004508 -0.013630 -0.000083 0.013713 1.958220 1.799855 0.022245 -0.630975 1.420121 -0.121597 2.654684 0.000095 17 H -1.710299 3.406864 10.887291 0.129904 1.020656 0.71471442E+01 0.69696936E+02 1.801191 1.656470 -1.387309 2.226376 0.993245 3.883118 11.622337 0.436274 1.439679 -0.673727 -0.001947 0.021345 0.025240 0.033113 0.003892 -0.004457 0.002305 0.004410 -0.007181 -0.007351 0.000684 0.006667 1.898099 1.558512 -0.080785 -0.158987 2.171499 0.583607 1.964286 0.000330 18 H 0.163168 3.805427 9.471930 0.123299 1.143925 0.79195023E+01 0.77047776E+02 1.775400 1.622928 -0.826089 2.501794 0.999529 3.282387 8.955134 0.504791 1.247188 -0.718170 0.024706 0.034306 0.007637 0.042960 0.007380 -0.009538 0.004902 0.000747 -0.006916 -0.014804 0.004367 0.010437 1.858660 1.755641 0.581288 0.027149 2.324765 0.197020 1.495575 -0.000221 19 H 0.695614 2.232410 7.853017 0.124986 1.045443 0.72014044E+01 0.66994808E+02 1.538770 1.446648 -0.758520 2.525007 0.999830 2.982429 7.429324 0.604146 1.089783 -0.758566 0.030795 0.005923 -0.020295 0.037354 0.010372 -0.012982 0.010674 0.000227 -0.008784 -0.022937 0.010088 0.012849 1.569186 1.780944 0.138172 -0.456220 1.309543 -0.043225 1.617073 0.000020 20 H -0.629071 0.409017 7.568045 0.086027 1.187780 0.81642007E+01 0.80470375E+02 1.840512 1.656067 -1.137859 2.331122 0.995472 3.625786 10.134701 0.493299 1.259718 -0.712502 0.012715 -0.024137 -0.035042 0.044409 0.003676 -0.011490 0.004428 0.000283 0.016077 -0.013626 -0.000075 0.013701 1.958512 1.478435 -0.107365 -0.194327 2.084914 0.760665 2.312186 0.000096 21 H -6.164504 11.606531 0.584871 0.129876 1.020662 0.71471481E+01 0.69696971E+02 1.801203 1.656474 -1.387285 2.226380 0.993247 3.883129 11.622363 0.436272 1.439686 -0.673726 -0.032466 -0.000091 0.006555 0.033121 0.001107 -0.002146 0.005471 -0.003908 -0.010944 -0.007354 0.000677 0.006677 1.898117 2.519244 0.110142 -0.409444 1.568523 0.013151 1.606584 0.000329 22 H 3.662642 3.976186 13.143999 0.123315 1.143794 0.79184372E+01 0.77035248E+02 1.775311 1.622856 -0.826011 2.501838 0.999530 3.282229 8.954738 0.504783 1.247245 -0.718158 -0.027888 -0.032338 -0.004693 0.042960 0.001554 -0.005745 0.007470 -0.005310 -0.030048 -0.014801 0.004363 0.010438 1.858563 2.004402 0.597453 -0.015500 2.209526 0.066220 1.361762 -0.000220 23 H -10.602461 3.890395 12.282298 0.124998 1.045541 0.72022526E+01 0.67005104E+02 1.538930 1.446787 -0.758556 2.525001 0.999830 2.982416 7.429581 0.604080 1.089864 -0.758547 0.010247 -0.031293 -0.017635 0.037353 0.003272 -0.008943 0.011568 -0.000869 -0.045396 -0.022935 0.010089 0.012846 1.569354 1.422039 -0.245714 -0.153681 1.921399 0.329696 1.364623 0.000021 24 H -9.219047 5.677490 12.512989 0.086051 1.187713 0.81637166E+01 0.80465824E+02 1.840594 1.656134 -1.137891 2.331131 0.995472 3.625729 10.135137 0.493229 1.259894 -0.712464 0.040951 -0.009040 -0.014568 0.044395 -0.005532 -0.006331 0.005301 -0.000337 -0.032495 -0.013630 -0.000075 0.013705 1.958606 2.882258 -0.050830 -0.411543 1.478896 0.040823 1.514663 0.000096 25 H -7.482762 7.254625 10.949714 0.129925 1.020436 0.71452188E+01 0.69672595E+02 1.800855 1.656191 -1.386868 2.226591 0.993253 3.882486 11.619507 0.436338 1.439582 -0.673747 -0.019960 0.026300 0.002432 0.033106 -0.003946 -0.000996 -0.000698 0.000136 0.019681 -0.007330 0.000658 0.006671 1.897728 2.113099 -0.623055 -0.044765 1.996984 0.038668 1.583101 0.000330 26 H -7.001461 6.654814 8.695720 0.123313 1.144170 0.79215529E+01 0.77073500E+02 1.775769 1.623232 -0.826040 2.501827 0.999530 3.282415 8.955844 0.504695 1.247333 -0.718142 -0.019634 0.021363 -0.031675 0.042956 -0.009554 0.000522 0.001123 0.000444 0.031052 -0.014787 0.004354 0.010433 1.859069 1.746327 -0.371978 0.470216 1.697697 -0.375872 2.133182 -0.000220 27 H -5.356372 5.071885 8.287260 0.124979 1.046350 0.72090562E+01 0.67083901E+02 1.539776 1.447524 -0.758677 2.524933 0.999830 2.982789 7.431249 0.603896 1.089944 -0.758537 0.008479 -0.007223 -0.035648 0.037348 -0.016528 -0.000195 0.000353 -0.000982 0.038327 -0.022923 0.010091 0.012832 1.570243 1.294033 -0.112582 -0.160967 1.342405 0.239329 2.074290 0.000019 28 H -4.317822 4.044419 10.026947 0.086029 1.187553 0.81624516E+01 0.80449041E+02 1.840288 1.655899 -1.137831 2.331137 0.995473 3.625659 10.134177 0.493319 1.259732 -0.712498 0.027266 -0.032152 -0.013922 0.044396 -0.009202 -0.001528 0.007680 -0.004432 0.020815 -0.013632 -0.000086 0.013718 1.958252 2.049251 -0.776965 -0.128411 2.312786 0.163996 1.512720 0.000097 29 H -0.392042 -2.387724 7.307499 0.129853 1.020684 0.71473332E+01 0.69698481E+02 1.801144 1.656432 -1.387192 2.226409 0.993250 3.883117 11.621896 0.436307 1.439576 -0.673746 -0.014434 -0.005055 0.029380 0.033123 -0.006233 -0.000147 -0.002150 0.004700 0.001250 -0.007318 0.000662 0.006656 1.898050 1.670482 -0.060062 -0.364745 1.470427 -0.031016 2.553242 0.000328 30 H -5.589329 11.273293 7.135159 0.123314 1.143926 0.79194535E+01 0.77046718E+02 1.775380 1.622910 -0.825990 2.501851 0.999530 3.282139 8.954247 0.504803 1.247168 -0.718178 0.016450 -0.019396 0.034615 0.042954 -0.009704 -0.000693 -0.003880 0.014526 0.011350 -0.014785 0.004349 0.010435 1.858639 1.690631 -0.229452 0.381896 1.542445 -0.421268 2.342842 -0.000221 31 H -4.550476 11.197413 5.063004 0.124995 1.045836 0.72045936E+01 0.67030958E+02 1.539130 1.446958 -0.758555 2.524996 0.999830 2.982354 7.429156 0.604097 1.089767 -0.758580 0.032568 -0.018140 -0.002282 0.037349 -0.014125 -0.003339 -0.006822 0.018692 0.024806 -0.022918 0.010087 0.012831 1.569566 2.018422 -0.356097 -0.090597 1.366098 0.006807 1.324177 0.000021 32 H -5.530296 12.188581 3.269037 0.086036 1.187471 0.81617890E+01 0.80441373E+02 1.840258 1.655873 -1.137743 2.331186 0.995475 3.625578 10.134083 0.493301 1.259795 -0.712485 0.026402 -0.001016 -0.035676 0.044395 -0.005776 -0.005818 -0.001776 0.021434 0.004508 -0.013630 -0.000083 0.013713 1.958221 1.799856 0.022245 -0.630976 1.420121 -0.121597 2.654685 0.000096 33 Pb 4.899716 10.573935 4.492517 0.939561 296.905961 0.97560653E+04 0.44752209E+06 27.701183 25.214003 1.475700 1.997242 0.999191 117.238473 329.432448 0.546419 0.244366 -1.356335 0.062548 -0.190788 -0.108472 0.228208 0.011891 0.033110 -0.139505 0.364223 -0.077059 -0.256040 0.055970 0.200070 32.113101 22.910188 2.109818 5.773443 27.806933 2.496163 45.622183 0.021654 34 Pb 10.878155 -0.032791 0.291757 0.939558 296.916184 0.97565045E+04 0.44754758E+06 27.701997 25.214742 1.475309 1.997142 0.999191 117.238427 329.435031 0.546405 0.244369 -1.356330 0.188449 0.035739 -0.123492 0.228124 -0.058169 0.128732 0.084636 -0.250869 0.373000 -0.256209 0.055893 0.200315 32.114079 43.462637 -4.038521 7.258524 27.557406 -4.478815 25.322195 0.021644 35 Pb 5.479236 4.827648 0.081149 0.939552 296.928039 0.97569174E+04 0.44757232E+06 27.703026 25.215477 1.475687 1.997248 0.999191 117.238919 329.441095 0.546390 0.244373 -1.356321 0.198627 -0.111542 -0.014309 0.228252 0.182392 -0.074255 -0.031387 -0.078476 0.395903 -0.256408 0.057083 0.199325 32.115458 25.141595 -0.909684 3.113755 47.135162 2.629403 24.069617 0.021624 36 Pb -6.117964 -4.432996 11.488175 0.939608 296.928243 0.97569854E+04 0.44757623E+06 27.703123 25.215665 1.475404 1.997172 0.999192 117.237919 329.438593 0.546384 0.244375 -1.356319 0.052403 -0.043649 -0.217699 0.228132 -0.041370 0.054127 0.001469 -0.126133 -0.740618 -0.256291 0.056967 0.199324 32.115469 33.969683 10.058320 -5.349069 30.204981 -7.320441 32.171744 0.021706 37 Pb -3.165518 -1.499489 9.077583 0.939561 296.905749 0.97560572E+04 0.44752162E+06 27.701168 25.213992 1.475700 1.997242 0.999191 117.238444 329.432311 0.546420 0.244366 -1.356336 -0.062545 0.190788 0.108473 0.228207 0.011889 0.033109 -0.139505 0.364224 -0.077058 -0.256041 0.055971 0.200070 32.113081 22.910172 2.109819 5.773432 27.806921 2.496168 45.622151 0.021658 38 Pb -9.143957 9.107237 13.278343 0.939558 296.916345 0.97565102E+04 0.44754792E+06 27.702008 25.214749 1.475309 1.997142 0.999191 117.238458 329.435155 0.546405 0.244369 -1.356330 -0.188448 -0.035739 0.123495 0.228125 -0.058168 0.128734 0.084637 -0.250867 0.372996 -0.256209 0.055893 0.200316 32.114094 43.462656 -4.038526 7.258533 27.557417 -4.478819 25.322209 0.021642 39 Pb -3.745038 4.246798 13.488951 0.939553 296.927883 0.97569104E+04 0.44757192E+06 27.703017 25.215468 1.475687 1.997248 0.999191 117.238879 329.440955 0.546390 0.244373 -1.356321 -0.198626 0.111542 0.014309 0.228251 0.182391 -0.074254 -0.031387 -0.078476 0.395904 -0.256407 0.057083 0.199324 32.115449 25.141591 -0.909678 3.113754 47.135148 2.629399 24.069608 0.021622 40 Pb 7.852162 13.507442 2.081925 0.939608 296.928126 0.97569810E+04 0.44757597E+06 27.703115 25.215659 1.475405 1.997172 0.999192 117.237903 329.438519 0.546384 0.244375 -1.356319 -0.052403 0.043649 0.217699 0.228132 -0.041370 0.054127 0.001470 -0.126133 -0.740618 -0.256291 0.056967 0.199324 32.115456 33.969658 10.058306 -5.349075 30.204973 -7.320444 32.171738 0.021706 41 C 7.399570 7.549576 0.080064 0.524225 25.977644 0.27726107E+03 0.58994383E+04 8.078717 5.955640 -0.171202 1.993394 0.999314 23.336627 66.523913 0.600047 0.479733 -1.014259 0.033694 -0.022540 -0.044838 0.060447 -0.033230 0.068651 -0.049111 0.033903 0.023010 -0.065468 -0.040382 0.105850 9.463761 7.292545 1.189383 -2.486626 12.340373 2.862315 8.758365 -0.005687 42 C 6.560605 7.934162 1.234879 -0.006173 38.204228 0.44258235E+03 0.10480257E+05 9.956201 7.078016 -0.123193 1.943270 0.999485 28.807628 83.861636 0.609352 0.424483 -1.056219 -0.038066 -0.046898 0.048332 0.077359 0.003571 0.013228 -0.019891 0.004040 0.035413 -0.025346 -0.001823 0.027170 12.113287 9.572823 -0.179767 -5.016363 13.470815 4.788964 13.296223 0.008567 43 C 6.588297 9.096053 1.979878 -0.008344 41.456820 0.43775114E+03 0.10323726E+05 10.532006 7.030749 0.034349 1.999321 0.999580 28.375898 82.079842 0.613324 0.423455 -1.058264 -0.027748 -0.026172 0.063244 0.073856 -0.007596 -0.016242 -0.016034 0.037881 0.042941 -0.035245 0.004999 0.030246 13.855348 10.976106 6.849681 -2.075115 21.370888 2.188779 9.219048 0.013619 44 C 5.058061 7.807578 2.727590 0.242719 34.311773 0.34943552E+03 0.78600068E+04 9.580068 6.466676 -0.190511 1.952726 0.999340 26.139264 76.046854 0.606770 0.448773 -1.033660 0.044474 0.006766 -0.025750 0.051834 -0.003751 0.026511 -0.007109 0.035828 -0.045136 -0.029367 -0.010041 0.039408 11.851789 13.145961 3.345560 -6.364289 10.988981 -0.157057 11.420425 0.004213 45 C 7.307496 10.372379 1.890315 0.545254 24.771945 0.25969634E+03 0.54466324E+04 7.862870 5.739921 -0.020140 2.041060 0.999602 23.120853 65.853370 0.613856 0.475748 -1.014398 0.023460 0.051822 0.020774 0.060559 -0.046452 0.063518 -0.028826 0.062088 0.086719 -0.070685 -0.034416 0.105102 9.489414 8.370929 3.801427 -2.233758 12.459740 0.968673 7.637571 -0.002197 46 C 3.949821 7.410918 3.577078 0.150646 35.606482 0.38978240E+03 0.89256284E+04 9.606406 6.724846 -0.076231 1.994775 0.999460 26.133006 74.379790 0.614774 0.435085 -1.051584 -0.033781 0.028725 0.040698 0.060188 -0.022660 0.015928 0.002202 0.019199 0.030820 -0.032569 0.004128 0.028441 11.602718 11.982099 3.664954 -4.828487 11.887119 1.153252 10.938936 0.000002 47 C 3.213574 6.266888 3.357243 -0.154279 35.452404 0.47209878E+03 0.11387289E+05 9.587510 7.407481 -0.135664 1.940594 0.997611 30.009416 88.835070 0.582612 0.435852 -1.046849 -0.039487 -0.002012 -0.005542 0.039925 -0.007461 0.014002 -0.000734 0.003257 0.017704 -0.015201 -0.002777 0.017979 10.948993 10.487036 3.275706 -2.905580 12.906991 2.281411 9.452951 0.001761 48 C 2.088993 6.034553 4.199946 -0.000923 29.104616 0.37553138E+03 0.85185592E+04 8.318828 6.534473 0.231905 2.081325 0.999569 27.073077 76.662479 0.633257 0.426389 -1.057033 0.010442 0.021013 -0.022301 0.032371 0.005351 0.003989 -0.001298 0.003457 0.008971 -0.008197 0.001747 0.006450 9.263308 8.510735 2.206987 -2.609760 10.368030 2.495382 8.911158 -0.000417 49 C 1.780556 6.963835 5.170208 -0.145401 29.203575 0.38439162E+03 0.87123753E+04 8.059730 6.432008 0.325205 2.084070 0.999803 28.043170 77.670538 0.669565 0.403599 -1.078801 0.003375 0.000461 -0.018379 0.018692 0.019168 -0.021021 0.009984 0.015008 0.007094 -0.033796 0.006275 0.027521 8.813492 7.978039 2.075572 -2.242841 9.864793 2.608453 8.597643 0.001520 50 C 2.573237 8.064869 5.323550 0.101764 25.846851 0.31495229E+03 0.68494323E+04 7.649324 5.961065 0.289083 2.111045 0.999840 25.634710 71.498994 0.665675 0.423091 -1.057161 0.030009 -0.007245 -0.033328 0.045429 -0.041279 0.013830 -0.008985 0.011095 0.095284 -0.057594 0.012199 0.045395 8.526742 7.504553 1.818635 -2.311342 8.983122 2.580386 9.092552 0.000300 51 C 1.250877 7.396667 11.291680 0.524106 25.980203 0.27729555E+03 0.59003408E+04 8.079173 5.955971 -0.171285 1.993343 0.999313 23.337787 66.527634 0.600037 0.479726 -1.014265 0.045981 -0.026721 -0.028763 0.060461 -0.007698 0.058087 -0.037102 -0.004773 0.212128 -0.065468 -0.040415 0.105884 9.464307 12.157652 1.411511 -3.257023 10.208217 0.354390 6.027051 -0.005709 52 C 0.172320 8.197205 11.909120 -0.006161 38.204836 0.44259054E+03 0.10480513E+05 9.956333 7.078100 -0.123145 1.943274 0.999485 28.808031 83.863420 0.609345 0.424485 -1.056216 -0.009988 0.076591 -0.003868 0.077336 -0.006663 0.020824 -0.011700 -0.016842 0.008689 -0.025357 -0.001809 0.027166 12.113455 16.787632 -0.988932 -5.397335 11.715234 1.651019 7.837498 0.008571 53 C -1.088694 7.797567 12.304010 -0.008352 41.458271 0.43776832E+03 0.10324225E+05 10.532179 7.030842 0.034324 1.999299 0.999580 28.376486 82.081725 0.613326 0.423450 -1.058268 -0.034894 0.064889 -0.005388 0.073873 -0.028432 0.001319 0.008548 -0.026966 0.018077 -0.035275 0.005029 0.030245 13.855611 15.389756 6.831248 -2.626700 19.708430 0.025813 6.468648 0.013611 54 C 6.508310 -4.810012 12.734182 0.242660 34.313530 0.34945427E+03 0.78605259E+04 9.580295 6.466782 -0.190667 1.952666 0.999339 26.140142 76.049615 0.606775 0.448763 -1.033666 0.012834 -0.042185 -0.027226 0.051822 0.011420 0.021583 0.005251 -0.001967 0.087346 -0.029372 -0.010083 0.039455 11.852113 10.443887 -1.407070 -2.840966 17.896477 3.601568 7.215975 0.004243 55 C -1.796147 6.513981 12.382716 0.545220 24.772631 0.25970468E+03 0.54468384E+04 7.862948 5.739971 -0.020035 2.041085 0.999602 23.121083 65.853705 0.613862 0.475741 -1.014404 -0.048299 -0.036485 0.002155 0.060569 -0.027172 0.054632 -0.023298 0.042660 0.216151 -0.070663 -0.034448 0.105111 9.489526 10.058332 2.577169 -1.630655 13.328810 0.763672 5.081435 -0.002192 56 C 6.142437 -3.502278 13.247132 0.150608 35.607933 0.38979756E+03 0.89260811E+04 9.606744 6.725030 -0.076211 1.994774 0.999460 26.133523 74.382211 0.614757 0.435092 -1.051577 -0.045947 0.020512 0.032986 0.060166 -0.010944 0.008048 -0.003897 0.034017 0.073781 -0.032561 0.004137 0.028425 11.603177 11.879444 0.136871 -2.456242 16.288206 3.006759 6.641881 -0.000013 57 C 7.034317 -2.454437 13.323124 -0.154192 35.449819 0.47205313E+03 0.11385914E+05 9.587103 7.407150 -0.135473 1.940666 0.997609 30.007782 88.829201 0.582621 0.435856 -1.046847 0.009874 0.020322 0.032879 0.039893 -0.001577 0.009444 -0.006079 0.017205 0.030536 -0.015180 -0.002779 0.017959 10.948552 12.479460 1.972450 -2.288788 13.755943 1.966151 6.610254 0.001756 58 C -2.490453 4.359948 0.365036 -0.000923 29.104800 0.37553601E+03 0.85186769E+04 8.318839 6.534484 0.231924 2.081332 0.999569 27.073046 76.662047 0.633262 0.426385 -1.057037 0.005688 -0.030988 0.007372 0.032357 0.000843 0.006881 0.000542 -0.000781 -0.009494 -0.008204 0.001750 0.006454 9.263334 11.434293 0.936232 -2.133732 10.821932 1.705531 5.533777 -0.000410 59 C 12.643011 4.414336 0.865772 -0.145432 29.203996 0.38439687E+03 0.87125383E+04 8.059828 6.432048 0.325163 2.084054 0.999803 28.043606 77.672360 0.669563 0.403599 -1.078800 0.014558 -0.011556 0.001786 0.018673 -0.002467 -0.006589 0.020826 -0.011236 -0.073752 -0.033755 0.006224 0.027531 8.813627 11.212432 0.982592 -1.925357 9.980540 1.574859 5.247908 0.001516 60 C 11.823902 3.329636 0.736856 0.101763 25.846744 0.31495040E+03 0.68493973E+04 7.649387 5.961081 0.289063 2.111042 0.999840 25.634480 71.498946 0.665667 0.423096 -1.057155 0.028366 -0.028814 -0.020650 0.045402 -0.034051 0.007142 -0.019938 0.040375 0.094634 -0.057570 0.012169 0.045401 8.526839 11.208349 0.293767 -1.765019 9.453331 1.536384 4.918839 0.000299 61 C 1.961082 -4.521942 11.149194 0.524091 25.980174 0.27729659E+03 0.59003205E+04 8.078939 5.955827 -0.171246 1.993352 0.999314 23.337502 66.524821 0.600073 0.479701 -1.014286 0.035209 -0.033792 -0.035666 0.060445 0.081847 -0.002357 -0.017915 -0.018702 -0.132066 -0.065497 -0.040388 0.105885 9.464023 10.379840 -4.437801 1.122584 8.164295 0.493939 9.847934 -0.005690 62 C 1.241912 -3.675665 12.124884 -0.006191 38.206025 0.44260413E+03 0.10480898E+05 9.956492 7.078177 -0.123111 1.943276 0.999485 28.808345 83.864126 0.609347 0.424481 -1.056220 0.024941 0.023650 0.069273 0.077331 0.021806 0.009661 0.003006 -0.021427 -0.005681 -0.025313 -0.002000 0.027313 12.113700 12.835535 -6.586324 -1.152076 11.190101 2.751020 12.315464 0.008546 63 C 0.215043 -2.779219 11.906406 -0.008349 41.459871 0.43777972E+03 0.10324594E+05 10.532554 7.030991 0.034521 1.999361 0.999579 28.376706 82.083596 0.613310 0.423456 -1.058261 0.010976 0.044492 0.057932 0.073866 0.014181 -0.015352 0.021364 -0.008609 0.047570 -0.035378 0.004975 0.030403 13.856242 13.813499 -5.825497 6.539105 9.959452 -2.667529 17.795774 0.013596 64 C 8.024411 2.778100 0.419316 0.242671 34.314004 0.34944910E+03 0.78604579E+04 9.580776 6.466965 -0.190692 1.952661 0.999340 26.140336 76.052858 0.606728 0.448795 -1.033637 0.013827 -0.007442 -0.049351 0.051789 0.023281 -0.008224 -0.024976 -0.003714 -0.010876 -0.029350 -0.009834 0.039184 11.852876 8.744647 -2.937919 0.024411 7.931579 2.679490 18.882403 0.004096 65 C -0.604946 -2.398222 10.750233 0.545242 24.772257 0.25969775E+03 0.54466895E+04 7.863006 5.739973 -0.020170 2.041042 0.999602 23.121210 65.855346 0.613845 0.475754 -1.014391 -0.035857 0.036074 -0.032900 0.060576 0.070329 -0.027892 -0.009046 -0.046518 -0.164802 -0.070650 -0.034436 0.105086 9.489640 8.601208 -3.219952 2.907067 7.202883 -0.513017 12.664829 -0.002189 66 C 7.883608 3.116742 1.823821 0.150628 35.608399 0.38979479E+03 0.89261054E+04 9.607215 6.725248 -0.076249 1.994769 0.999460 26.133872 74.386389 0.614707 0.435123 -1.051546 -0.040800 0.030968 0.031577 0.060173 0.012970 -0.017546 -0.000745 -0.009383 -0.072629 -0.032474 0.004100 0.028374 11.603864 8.974944 -3.774565 0.778449 8.831585 1.296801 17.005063 0.000004 67 C 8.577644 2.466584 2.821224 -0.154300 35.454542 0.47212876E+03 0.11388244E+05 9.588169 7.407929 -0.135559 1.940613 0.997610 30.010243 88.839723 0.582566 0.435877 -1.046830 -0.015873 -0.018913 0.031354 0.039909 0.008723 -0.002497 -0.003449 -0.009933 -0.043466 -0.015058 -0.002779 0.017837 10.949863 9.803204 -4.207396 1.435511 8.942634 -0.343231 14.103752 0.001710 68 C 8.282554 2.821442 4.168735 -0.000910 29.102546 0.37549077E+03 0.85174765E+04 8.318604 6.534176 0.232048 2.081376 0.999570 27.073028 76.663635 0.633258 0.426397 -1.057019 -0.014152 -0.013435 -0.025834 0.032375 0.002087 0.002888 -0.002223 -0.011760 0.004824 -0.008134 0.001938 0.006196 9.263155 8.231005 -3.930908 0.612037 8.304070 0.249685 11.254390 -0.000409 69 C 7.313428 3.771483 4.410283 -0.145459 29.206074 0.38441448E+03 0.87130955E+04 8.060264 6.432192 0.324984 2.083987 0.999803 28.044699 77.677790 0.669551 0.403598 -1.078793 0.001083 -0.015744 -0.009993 0.018679 -0.018967 -0.001851 0.004562 -0.015412 0.079350 -0.033715 0.006108 0.027607 8.814202 7.827362 -3.847202 0.573821 8.211947 0.094323 10.403296 0.001482 70 C 6.683087 4.372127 3.358600 0.101798 25.847312 0.31495799E+03 0.68496580E+04 7.649801 5.961412 0.289167 2.111076 0.999840 25.634684 71.501863 0.665599 0.423133 -1.057124 0.019911 -0.021782 -0.034533 0.045425 0.024342 -0.021463 0.021575 -0.012252 -0.120460 -0.057625 0.012230 0.045394 8.527278 7.232834 -3.730939 0.278782 8.471467 0.589368 9.877532 0.000296 71 C -9.727235 9.321693 7.007600 0.524141 25.978673 0.27727777E+03 0.58998305E+04 8.078692 5.955656 -0.171153 1.993392 0.999313 23.336822 66.522763 0.600076 0.479706 -1.014282 0.044479 -0.015432 -0.037952 0.060472 0.055804 0.020177 0.015227 -0.106524 -0.153909 -0.065457 -0.040418 0.105875 9.463734 9.468287 -1.664523 -0.615334 5.084264 -0.474524 13.838650 -0.005690 72 C 5.491013 9.660538 7.804165 -0.006132 38.204138 0.44257971E+03 0.10480195E+05 9.956336 7.078098 -0.123088 1.943303 0.999485 28.807178 83.860758 0.609334 0.424495 -1.056209 -0.072991 0.006052 -0.024880 0.077352 0.017337 0.010252 -0.004026 -0.000807 -0.057241 -0.025311 -0.001993 0.027304 12.113491 13.520794 -2.593605 -3.909494 5.992805 0.373477 16.826873 0.008474 73 C -11.132039 9.526346 9.162532 -0.008392 41.461436 0.43779983E+03 0.10325206E+05 10.532865 7.031198 0.034480 1.999344 0.999579 28.377474 82.086862 0.613294 0.423462 -1.058255 -0.073649 -0.005771 0.000010 0.073874 -0.004017 -0.008326 0.010832 0.024567 -0.094634 -0.035387 0.005012 0.030374 13.856610 13.381346 -3.332985 4.927661 7.043724 -3.728312 21.144760 0.013521 74 C 3.541961 10.365958 8.257406 0.242601 34.315565 0.34947414E+03 0.78611199E+04 9.580833 6.467056 -0.190509 1.952710 0.999339 26.141102 76.054239 0.606746 0.448776 -1.033654 0.043483 -0.027978 -0.003570 0.051829 0.001739 0.009081 -0.002691 -0.061941 -0.048368 -0.029339 -0.009852 0.039191 11.852868 17.533039 -4.967765 0.258786 7.083664 -0.609457 10.941901 0.004134 75 C -10.300305 9.138089 10.307848 0.545241 24.771966 0.25969494E+03 0.54466080E+04 7.862883 5.739900 -0.020079 2.041079 0.999602 23.121087 65.854551 0.613857 0.475747 -1.014396 0.011048 -0.020742 0.055837 0.060581 0.054682 -0.013464 0.014290 -0.108913 -0.165026 -0.070665 -0.034420 0.105085 9.489454 10.613217 -2.395610 2.098605 5.415249 -1.924646 12.439894 -0.002197 76 C 2.208650 10.938392 8.215339 0.150618 35.608846 0.38980465E+03 0.89263706E+04 9.607195 6.725272 -0.076227 1.994765 0.999461 26.134233 74.387122 0.614716 0.435115 -1.051553 -0.038882 0.018294 0.042095 0.060154 0.014358 -0.015798 0.008888 -0.036690 -0.028551 -0.032487 0.004093 0.028394 11.603790 15.297915 -4.205799 0.258803 6.949351 -1.595457 12.564104 0.000000 77 C 1.670248 11.492360 7.074093 -0.154221 35.453799 0.47211569E+03 0.11387909E+05 9.588193 7.407942 -0.135990 1.940492 0.997605 30.010098 88.840736 0.582549 0.435891 -1.046816 -0.013744 0.037232 -0.003997 0.039888 0.012054 -0.003355 0.000287 -0.021032 -0.010588 -0.015104 -0.002717 0.017822 10.949876 11.924183 -3.218728 0.503186 6.910405 -1.892471 14.015040 0.001701 78 C 7.732585 -2.573434 7.181297 -0.000917 29.102368 0.37549587E+03 0.85175701E+04 8.318443 6.534173 0.232044 2.081374 0.999570 27.072712 76.661136 0.633269 0.426390 -1.057030 0.030277 0.003482 0.010940 0.032381 0.002160 0.001851 -0.006167 -0.000702 -0.009671 -0.008123 0.001926 0.006197 9.262887 10.194968 -2.412573 -0.654290 5.677000 -1.492812 11.916693 -0.000406 79 C 7.110139 -2.539804 8.410748 -0.145435 29.203938 0.38439092E+03 0.87123582E+04 8.059755 6.431958 0.325215 2.084072 0.999803 28.043143 77.670544 0.669575 0.403594 -1.078805 0.016846 0.004663 -0.006571 0.018674 -0.021045 -0.005388 -0.013404 0.035473 -0.000107 -0.033690 0.006125 0.027565 8.813546 9.441090 -2.134644 -0.777421 5.478367 -1.575315 11.521181 0.001468 80 C 7.714052 -3.124115 9.486857 0.101764 25.848095 0.31497428E+03 0.68500863E+04 7.649871 5.961511 0.289126 2.111052 0.999840 25.635305 71.503488 0.665605 0.423125 -1.057131 0.038488 -0.014306 -0.019418 0.045421 0.033454 -0.025691 0.024027 -0.020947 -0.059954 -0.057624 0.012218 0.045406 8.527334 9.570021 -1.798831 -1.312096 5.190550 -1.548185 10.821431 0.000288 81 C -5.665372 1.524870 13.490036 0.524226 25.977625 0.27726082E+03 0.58994320E+04 8.078715 5.955638 -0.171202 1.993394 0.999314 23.336619 66.523894 0.600047 0.479733 -1.014259 -0.033694 0.022540 0.044838 0.060447 -0.033230 0.068650 -0.049111 0.033902 0.023011 -0.065468 -0.040382 0.105850 9.463758 7.292543 1.189382 -2.486627 12.340366 2.862311 8.758364 -0.005687 82 C -4.826407 1.140284 12.335221 -0.006174 38.204239 0.44258241E+03 0.10480259E+05 9.956204 7.078018 -0.123195 1.943269 0.999485 28.807630 83.861654 0.609351 0.424483 -1.056219 0.038065 0.046898 -0.048332 0.077359 0.003571 0.013228 -0.019892 0.004040 0.035413 -0.025346 -0.001823 0.027170 12.113292 9.572827 -0.179768 -5.016367 13.470819 4.788967 13.296231 0.008567 83 C -4.854099 -0.021607 11.590222 -0.008344 41.456827 0.43775124E+03 0.10323728E+05 10.532005 7.030749 0.034349 1.999321 0.999580 28.375903 82.079850 0.613324 0.423455 -1.058264 0.027748 0.026172 -0.063243 0.073856 -0.007596 -0.016243 -0.016034 0.037880 0.042941 -0.035245 0.004999 0.030246 13.855347 10.976105 6.849679 -2.075114 21.370887 2.188780 9.219048 0.013619 84 C -3.323863 1.266868 10.842510 0.242719 34.311783 0.34943561E+03 0.78600094E+04 9.580069 6.466676 -0.190511 1.952726 0.999340 26.139269 76.046870 0.606770 0.448773 -1.033660 -0.044474 -0.006766 0.025750 0.051834 -0.003751 0.026511 -0.007109 0.035828 -0.045136 -0.029367 -0.010041 0.039408 11.851792 13.145964 3.345561 -6.364291 10.988983 -0.157057 11.420428 0.004213 85 C -5.573298 -1.297933 11.679785 0.545255 24.771956 0.25969648E+03 0.54466358E+04 7.862870 5.739921 -0.020137 2.041060 0.999602 23.120858 65.853377 0.613856 0.475748 -1.014398 -0.023460 -0.051822 -0.020774 0.060559 -0.046452 0.063518 -0.028826 0.062088 0.086719 -0.070686 -0.034416 0.105102 9.489414 8.370929 3.801427 -2.233758 12.459742 0.968674 7.637572 -0.002197 86 C -2.215623 1.663528 9.993022 0.150646 35.606494 0.38978251E+03 0.89256315E+04 9.606408 6.724847 -0.076231 1.994774 0.999460 26.133011 74.379809 0.614774 0.435085 -1.051584 0.033781 -0.028725 -0.040698 0.060188 -0.022660 0.015928 0.002202 0.019199 0.030820 -0.032569 0.004128 0.028441 11.602721 11.982103 3.664955 -4.828489 11.887122 1.153252 10.938939 0.000002 87 C -1.479376 2.807558 10.212857 -0.154280 35.452417 0.47209892E+03 0.11387293E+05 9.587512 7.407482 -0.135664 1.940594 0.997611 30.009422 88.835090 0.582612 0.435852 -1.046849 0.039487 0.002012 0.005543 0.039925 -0.007461 0.014001 -0.000734 0.003257 0.017704 -0.015201 -0.002777 0.017978 10.948996 10.487039 3.275707 -2.905581 12.906995 2.281411 9.452953 0.001762 88 C -0.354795 3.039893 9.370154 -0.000923 29.104619 0.37553140E+03 0.85185598E+04 8.318828 6.534472 0.231906 2.081325 0.999569 27.073080 76.662483 0.633257 0.426389 -1.057033 -0.010442 -0.021012 0.022301 0.032371 0.005351 0.003989 -0.001298 0.003456 0.008971 -0.008197 0.001747 0.006450 9.263308 8.510735 2.206986 -2.609760 10.368030 2.495383 8.911158 -0.000417 89 C -0.046358 2.110611 8.399892 -0.145400 29.203563 0.38439136E+03 0.87123679E+04 8.059727 6.432005 0.325205 2.084071 0.999803 28.043163 77.670514 0.669565 0.403599 -1.078801 -0.003375 -0.000461 0.018379 0.018692 0.019169 -0.021021 0.009984 0.015008 0.007094 -0.033796 0.006275 0.027521 8.813489 7.978038 2.075571 -2.242842 9.864789 2.608451 8.597641 0.001520 90 C -0.839039 1.009577 8.246550 0.101765 25.846843 0.31495216E+03 0.68494287E+04 7.649322 5.961064 0.289083 2.111045 0.999840 25.634704 71.498974 0.665675 0.423091 -1.057161 -0.030009 0.007245 0.033328 0.045429 -0.041279 0.013830 -0.008985 0.011095 0.095284 -0.057595 0.012199 0.045395 8.526741 7.504552 1.818635 -2.311342 8.983120 2.580386 9.092551 0.000301 91 C 0.483321 1.677779 2.278420 0.524105 25.980173 0.27729519E+03 0.59003310E+04 8.079166 5.955967 -0.171289 1.993343 0.999313 23.337768 66.527562 0.600038 0.479726 -1.014265 -0.045981 0.026720 0.028763 0.060461 -0.007699 0.058086 -0.037101 -0.004772 0.212124 -0.065467 -0.040415 0.105882 9.464299 12.157641 1.411510 -3.257019 10.208210 0.354390 6.027047 -0.005710 92 C 1.561878 0.877241 1.660980 -0.006161 38.204830 0.44259045E+03 0.10480511E+05 9.956335 7.078102 -0.123147 1.943274 0.999485 28.808026 83.863422 0.609344 0.424486 -1.056216 0.009988 -0.076590 0.003868 0.077336 -0.006663 0.020824 -0.011700 -0.016841 0.008689 -0.025357 -0.001809 0.027166 12.113457 16.787635 -0.988933 -5.397336 11.715237 1.651020 7.837499 0.008571 93 C 2.822892 1.276879 1.266090 -0.008352 41.458264 0.43776829E+03 0.10324224E+05 10.532176 7.030841 0.034326 1.999300 0.999580 28.376485 82.081710 0.613326 0.423449 -1.058268 0.034893 -0.064890 0.005389 0.073873 -0.028432 0.001319 0.008548 -0.026966 0.018076 -0.035275 0.005029 0.030246 13.855606 15.389752 6.831245 -2.626699 19.708422 0.025813 6.468646 0.013611 94 C -4.774112 13.884458 0.835918 0.242660 34.313522 0.34945420E+03 0.78605238E+04 9.580293 6.466781 -0.190666 1.952666 0.999339 26.140138 76.049598 0.606775 0.448763 -1.033666 -0.012834 0.042185 0.027226 0.051822 0.011420 0.021583 0.005251 -0.001967 0.087345 -0.029372 -0.010083 0.039455 11.852111 10.443885 -1.407069 -2.840966 17.896473 3.601567 7.215974 0.004243 95 C 3.530345 2.560465 1.187384 0.545221 24.772643 0.25970483E+03 0.54468420E+04 7.862948 5.739972 -0.020030 2.041086 0.999602 23.121088 65.853707 0.613862 0.475741 -1.014404 0.048299 0.036485 -0.002155 0.060569 -0.027172 0.054632 -0.023298 0.042661 0.216154 -0.070664 -0.034448 0.105112 9.489526 10.058332 2.577168 -1.630654 13.328810 0.763672 5.081434 -0.002192 96 C -4.408239 12.576724 0.322968 0.150608 35.607927 0.38979749E+03 0.89260790E+04 9.606743 6.725030 -0.076210 1.994775 0.999460 26.133520 74.382197 0.614757 0.435092 -1.051577 0.045947 -0.020512 -0.032986 0.060166 -0.010944 0.008048 -0.003897 0.034017 0.073781 -0.032561 0.004137 0.028425 11.603176 11.879443 0.136871 -2.456241 16.288204 3.006759 6.641880 -0.000013 97 C -5.300119 11.528883 0.246976 -0.154191 35.449818 0.47205311E+03 0.11385914E+05 9.587102 7.407149 -0.135472 1.940666 0.997609 30.007781 88.829193 0.582621 0.435856 -1.046847 -0.009874 -0.020322 -0.032878 0.039893 -0.001577 0.009444 -0.006079 0.017205 0.030536 -0.015180 -0.002779 0.017959 10.948550 12.479459 1.972454 -2.288785 13.755940 1.966152 6.610252 0.001756 98 C -12.191949 4.714498 13.205064 -0.000923 29.104810 0.37553619E+03 0.85186821E+04 8.318841 6.534485 0.231924 2.081332 0.999569 27.073052 76.662071 0.633262 0.426385 -1.057037 -0.005688 0.030988 -0.007372 0.032357 0.000843 0.006880 0.000542 -0.000781 -0.009495 -0.008204 0.001750 0.006454 9.263336 11.434297 0.936238 -2.133729 10.821934 1.705533 5.533777 -0.000411 99 C -10.908813 4.660110 12.704328 -0.145431 29.203985 0.38439663E+03 0.87125317E+04 8.059826 6.432046 0.325163 2.084054 0.999803 28.043601 77.672350 0.669563 0.403599 -1.078800 -0.014558 0.011556 -0.001786 0.018673 -0.002467 -0.006589 0.020826 -0.011236 -0.073752 -0.033756 0.006224 0.027532 8.813624 11.212427 0.982592 -1.925355 9.980539 1.574860 5.247907 0.001516 100 C -10.089704 5.744810 12.833244 0.101764 25.846738 0.31495031E+03 0.68493948E+04 7.649385 5.961079 0.289065 2.111042 0.999840 25.634476 71.498926 0.665667 0.423096 -1.057155 -0.028366 0.028814 0.020650 0.045402 -0.034051 0.007142 -0.019938 0.040375 0.094634 -0.057570 0.012169 0.045401 8.526838 11.208346 0.293768 -1.765018 9.453329 1.536384 4.918837 0.000299 101 C -0.226884 13.596388 2.420906 0.524094 25.980114 0.27729575E+03 0.59002986E+04 8.078928 5.955818 -0.171238 1.993355 0.999314 23.337476 66.524735 0.600073 0.479701 -1.014286 -0.035208 0.033791 0.035666 0.060445 0.081849 -0.002357 -0.017916 -0.018702 -0.132069 -0.065499 -0.040389 0.105887 9.464010 10.379824 -4.437793 1.122584 8.164283 0.493937 9.847924 -0.005687 102 C 0.492286 12.750111 1.445216 -0.006192 38.206018 0.44260397E+03 0.10480893E+05 9.956492 7.078176 -0.123110 1.943276 0.999486 28.808336 83.864097 0.609347 0.424481 -1.056220 -0.024940 -0.023650 -0.069273 0.077331 0.021808 0.009661 0.003006 -0.021427 -0.005683 -0.025314 -0.002000 0.027314 12.113701 12.835534 -6.586323 -1.152078 11.190101 2.751023 12.315467 0.008548 103 C 1.519155 11.853665 1.663694 -0.008347 41.459838 0.43777939E+03 0.10324584E+05 10.532548 7.030988 0.034521 1.999361 0.999579 28.376694 82.083548 0.613310 0.423456 -1.058261 -0.010976 -0.044492 -0.057932 0.073866 0.014181 -0.015352 0.021364 -0.008609 0.047571 -0.035377 0.004974 0.030403 13.856232 13.813489 -5.825493 6.539099 9.959446 -2.667526 17.795761 0.013598 104 C -6.290213 6.296346 13.150784 0.242671 34.314020 0.34944927E+03 0.78604628E+04 9.580779 6.466967 -0.190692 1.952661 0.999340 26.140345 76.052893 0.606728 0.448795 -1.033637 -0.013827 0.007442 0.049351 0.051789 0.023281 -0.008224 -0.024975 -0.003714 -0.010875 -0.029349 -0.009834 0.039183 11.852880 8.744650 -2.937920 0.024412 7.931582 2.679491 18.882409 0.004096 105 C 2.339144 11.472668 2.819867 0.545241 24.772281 0.25969806E+03 0.54466979E+04 7.863012 5.739977 -0.020175 2.041040 0.999602 23.121223 65.855399 0.613845 0.475755 -1.014390 0.035857 -0.036074 0.032900 0.060576 0.070328 -0.027891 -0.009046 -0.046518 -0.164801 -0.070649 -0.034436 0.105086 9.489647 8.601215 -3.219955 2.907070 7.202889 -0.513018 12.664838 -0.002190 106 C -6.149410 5.957704 11.746279 0.150629 35.608410 0.38979489E+03 0.89261084E+04 9.607218 6.725250 -0.076251 1.994769 0.999460 26.133877 74.386415 0.614707 0.435123 -1.051546 0.040800 -0.030968 -0.031577 0.060173 0.012970 -0.017546 -0.000745 -0.009383 -0.072630 -0.032474 0.004100 0.028374 11.603868 8.974948 -3.774567 0.778451 8.831588 1.296800 17.005068 0.000004 107 C -6.843446 6.607862 10.748876 -0.154300 35.454577 0.47212925E+03 0.11388259E+05 9.588176 7.407932 -0.135560 1.940612 0.997610 30.010266 88.839817 0.582566 0.435877 -1.046830 0.015873 0.018913 -0.031354 0.039909 0.008723 -0.002497 -0.003449 -0.009933 -0.043465 -0.015058 -0.002779 0.017837 10.949871 9.803211 -4.207400 1.435513 8.942640 -0.343233 14.103763 0.001709 108 C -6.548356 6.253004 9.401365 -0.000910 29.102546 0.37549075E+03 0.85174759E+04 8.318605 6.534176 0.232048 2.081376 0.999570 27.073027 76.663633 0.633258 0.426397 -1.057019 0.014152 0.013435 0.025834 0.032375 0.002088 0.002888 -0.002223 -0.011760 0.004824 -0.008134 0.001938 0.006196 9.263156 8.231005 -3.930908 0.612039 8.304070 0.249683 11.254392 -0.000409 109 C -5.579230 5.302963 9.159817 -0.145459 29.206076 0.38441458E+03 0.87130978E+04 8.060263 6.432192 0.324983 2.083986 0.999803 28.044701 77.677776 0.669551 0.403598 -1.078793 -0.001083 0.015744 0.009993 0.018679 -0.018967 -0.001851 0.004562 -0.015412 0.079351 -0.033715 0.006108 0.027607 8.814200 7.827362 -3.847203 0.573823 8.211947 0.094320 10.403290 0.001481 110 C -4.948889 4.702319 10.211500 0.101799 25.847304 0.31495787E+03 0.68496545E+04 7.649799 5.961410 0.289167 2.111076 0.999840 25.634680 71.501844 0.665600 0.423133 -1.057124 -0.019911 0.021782 0.034533 0.045425 0.024342 -0.021463 0.021574 -0.012252 -0.120460 -0.057624 0.012230 0.045394 8.527276 7.232834 -3.730940 0.278781 8.471466 0.589368 9.877527 0.000296 111 C 11.461433 -0.247247 6.562500 0.524141 25.978770 0.27727908E+03 0.58998650E+04 8.078709 5.955669 -0.171151 1.993391 0.999313 23.336869 66.522916 0.600075 0.479706 -1.014282 -0.044479 0.015433 0.037952 0.060472 0.055805 0.020178 0.015227 -0.106528 -0.153912 -0.065460 -0.040418 0.105878 9.463754 9.468304 -1.664525 -0.615340 5.084274 -0.474523 13.838683 -0.005691 112 C -3.756815 -0.586092 5.765935 -0.006132 38.204158 0.44258010E+03 0.10480205E+05 9.956331 7.078095 -0.123084 1.943304 0.999485 28.807198 83.860781 0.609335 0.424495 -1.056210 0.072992 -0.006052 0.024880 0.077353 0.017335 0.010251 -0.004026 -0.000805 -0.057239 -0.025310 -0.001992 0.027302 12.113483 13.520779 -2.593600 -3.909489 5.992801 0.373476 16.826870 0.008473 113 C 12.866237 -0.451900 4.407568 -0.008393 41.461472 0.43780011E+03 0.10325215E+05 10.532877 7.031204 0.034477 1.999343 0.999579 28.377482 82.086927 0.613293 0.423462 -1.058255 0.073649 0.005771 -0.000011 0.073874 -0.004016 -0.008325 0.010832 0.024565 -0.094635 -0.035387 0.005014 0.030373 13.856629 13.381364 -3.332991 4.927672 7.043733 -3.728319 21.144789 0.013520 114 C -1.807763 -1.291512 5.312694 0.242601 34.315550 0.34947397E+03 0.78611153E+04 9.580831 6.467055 -0.190510 1.952711 0.999339 26.141094 76.054216 0.606746 0.448776 -1.033654 -0.043483 0.027978 0.003570 0.051829 0.001739 0.009081 -0.002691 -0.061942 -0.048368 -0.029339 -0.009852 0.039191 11.852866 17.533035 -4.967764 0.258786 7.083663 -0.609458 10.941900 0.004134 115 C 12.034503 -0.063643 3.262252 0.545243 24.771919 0.25969433E+03 0.54465925E+04 7.862875 5.739894 -0.020086 2.041077 0.999602 23.121061 65.854474 0.613857 0.475748 -1.014396 -0.011047 0.020742 -0.055838 0.060581 0.054682 -0.013464 0.014290 -0.108911 -0.165024 -0.070663 -0.034421 0.105084 9.489444 10.613208 -2.395608 2.098604 5.415244 -1.924644 12.439880 -0.002198 116 C -0.474452 -1.863946 5.354761 0.150618 35.608840 0.38980459E+03 0.89263688E+04 9.607193 6.725272 -0.076227 1.994765 0.999461 26.134230 74.387110 0.614716 0.435115 -1.051553 0.038882 -0.018294 -0.042096 0.060154 0.014358 -0.015798 0.008888 -0.036690 -0.028551 -0.032487 0.004093 0.028394 11.603788 15.297913 -4.205798 0.258803 6.949350 -1.595457 12.564101 0.000001 117 C 0.063950 -2.417914 6.496007 -0.154221 35.453778 0.47211539E+03 0.11387900E+05 9.588190 7.407940 -0.135989 1.940492 0.997605 30.010083 88.840679 0.582549 0.435891 -1.046816 0.013744 -0.037232 0.003997 0.039889 0.012054 -0.003355 0.000287 -0.021032 -0.010588 -0.015105 -0.002717 0.017822 10.949872 11.924179 -3.218727 0.503186 6.910403 -1.892470 14.015033 0.001702 118 C -5.998387 11.647880 6.388803 -0.000917 29.102368 0.37549585E+03 0.85175696E+04 8.318444 6.534173 0.232043 2.081373 0.999570 27.072714 76.661147 0.633269 0.426390 -1.057030 -0.030278 -0.003482 -0.010940 0.032381 0.002160 0.001851 -0.006168 -0.000702 -0.009672 -0.008123 0.001926 0.006197 9.262887 10.194968 -2.412573 -0.654290 5.677000 -1.492813 11.916693 -0.000407 119 C -5.375941 11.614250 5.159352 -0.145434 29.203930 0.38439076E+03 0.87123539E+04 8.059753 6.431957 0.325216 2.084072 0.999803 28.043139 77.670530 0.669575 0.403594 -1.078805 -0.016846 -0.004663 0.006571 0.018674 -0.021045 -0.005388 -0.013404 0.035473 -0.000107 -0.033690 0.006125 0.027565 8.813544 9.441089 -2.134644 -0.777421 5.478366 -1.575314 11.521178 0.001468 120 C -5.979854 12.198561 4.083243 0.101765 25.848087 0.31497416E+03 0.68500828E+04 7.649868 5.961509 0.289128 2.111052 0.999840 25.635300 71.503462 0.665605 0.423125 -1.057131 -0.038488 0.014306 0.019418 0.045421 0.033454 -0.025691 0.024027 -0.020947 -0.059953 -0.057624 0.012218 0.045406 8.527331 9.570017 -1.798830 -1.312096 5.190548 -1.548184 10.821426 0.000288 121 N 5.598222 7.124701 1.697620 -0.395794 45.375586 0.67067520E+03 0.17339716E+05 10.721448 8.455745 -0.047404 1.957085 0.997967 31.857346 91.949442 0.592589 0.399782 -1.089534 0.073891 0.140810 0.049487 0.166543 -0.024104 -0.035651 -0.037775 0.152186 0.104840 -0.110340 0.025949 0.084391 12.630279 10.364776 0.758071 -4.047793 15.532601 3.154769 11.993460 0.006515 122 N 5.633905 8.985810 2.939284 -0.316873 42.906912 0.59261079E+03 0.14915243E+05 10.502072 8.039935 -0.429268 1.867409 0.997433 30.230482 87.241076 0.594947 0.409041 -1.078917 0.056856 -0.053130 -0.066516 0.102371 0.005659 0.003860 -0.031336 0.037135 -0.097919 -0.052720 0.016974 0.035745 12.556710 11.415903 3.690553 -3.641198 14.514588 1.779707 11.739637 0.002875 123 N 3.621470 8.324098 4.564982 -0.252826 38.813348 0.53778331E+03 0.13089269E+05 9.600695 7.557216 -0.030154 2.016655 0.997650 28.066418 77.282482 0.631903 0.398242 -1.096239 -0.086250 -0.123300 -0.028215 0.153095 -0.055012 -0.028845 -0.012372 0.055379 0.127463 -0.087980 0.025918 0.062063 10.957402 10.017580 0.629514 -4.977877 9.341966 2.563203 13.512659 0.002457 124 N 0.338917 9.498500 12.181879 -0.395860 45.376881 0.67069760E+03 0.17340412E+05 10.721542 8.455803 -0.047294 1.957110 0.997968 31.858057 91.951330 0.592597 0.399774 -1.089541 -0.126642 -0.108240 -0.000834 0.166598 -0.078753 0.014430 0.042441 -0.062209 0.099588 -0.110454 0.025981 0.084474 12.630419 15.321505 0.672100 -4.623752 13.745714 0.758828 8.824036 0.006326 125 N -1.720001 8.887850 12.810174 -0.316842 42.907467 0.59261909E+03 0.14915512E+05 10.502153 8.039977 -0.429336 1.867377 0.997434 30.230749 87.242185 0.594947 0.409039 -1.078918 0.078381 -0.030409 -0.058450 0.102395 0.010532 0.011467 0.007960 -0.074182 0.077303 -0.052801 0.016989 0.035811 12.556833 14.005475 1.374066 -2.423023 16.389245 1.688663 7.275780 0.002864 126 N 12.196925 2.192002 0.181839 -0.252811 38.813797 0.53778722E+03 0.13089406E+05 9.600836 7.557279 -0.030077 2.016676 0.997650 28.066439 77.283018 0.631895 0.398246 -1.096235 0.100605 0.114465 0.014944 0.153123 -0.070849 -0.016304 0.003166 0.014973 0.096705 -0.087976 0.025936 0.062040 10.957606 13.746112 -2.820727 -3.147328 12.182727 2.490830 6.943979 0.002485 127 N 1.535564 -3.715123 13.431685 -0.395917 45.377838 0.67071175E+03 0.17340700E+05 10.721162 8.455466 -0.118963 1.938952 0.998415 31.858785 91.950284 0.592659 0.399733 -1.089580 -0.092985 0.095114 -0.100400 0.166652 0.045473 -0.062632 0.044078 -0.040025 0.141586 -0.110454 0.025994 0.084459 12.630016 13.892425 -5.243913 0.561281 10.434717 1.560847 13.562905 0.006246 128 N -0.113147 -2.237501 13.107360 -0.316877 42.909821 0.59264602E+03 0.14916527E+05 10.503022 8.040494 -0.429277 1.867401 0.997433 30.231636 87.248921 0.594884 0.409074 -1.078883 0.073003 -0.051156 -0.050421 0.102414 0.032009 0.000949 -0.015040 0.031824 0.090122 -0.052911 0.017401 0.035510 12.558057 10.943626 -4.295798 1.962282 10.477036 0.596043 16.253510 0.002790 129 N 6.919979 4.073531 2.095223 -0.252864 38.818288 0.53785835E+03 0.13091713E+05 9.601921 7.558038 -0.030133 2.016641 0.997649 28.068256 77.292477 0.631824 0.398274 -1.096204 0.071729 -0.076599 0.111455 0.153084 0.019467 -0.051538 0.054586 -0.000584 -0.039676 -0.088096 0.026012 0.062084 10.958896 8.974544 -4.217570 -1.626881 10.723255 3.445462 13.178888 0.002472 130 N 4.401575 10.191831 7.232863 -0.395731 45.371529 0.67060262E+03 0.17337167E+05 10.720279 8.454861 -0.047413 1.957088 0.997969 31.855747 91.939532 0.592672 0.399741 -1.089575 0.040193 -0.062467 0.149037 0.166522 -0.020430 -0.032532 0.024108 0.029061 -0.304459 -0.110376 0.025938 0.084437 12.628859 13.521676 -2.451102 -1.258705 7.123446 0.315865 17.241456 0.006605 131 N 4.027050 9.964668 9.427148 -0.316845 42.908671 0.59263283E+03 0.14916081E+05 10.502728 8.040330 -0.429328 1.867386 0.997432 30.231261 87.246916 0.594900 0.409066 -1.078890 0.062238 -0.032435 -0.074535 0.102377 -0.015439 0.032636 0.009042 -0.026419 -0.086364 -0.052907 0.017402 0.035505 12.557607 14.814525 -3.076702 0.652352 7.491194 -1.932359 15.367103 0.002934 132 N 8.898416 -3.703925 9.436648 -0.252855 38.816958 0.53783860E+03 0.13091092E+05 9.601649 7.557863 -0.029999 2.016689 0.997650 28.067796 77.290389 0.631837 0.398270 -1.096208 -0.057398 0.067749 -0.124774 0.153144 0.009288 -0.048551 0.045065 0.028231 -0.132912 -0.088098 0.026029 0.062069 10.958566 14.753060 -2.474421 -3.530985 6.361048 -0.289816 11.761589 0.002426 133 N -3.864024 1.949745 11.872480 -0.395794 45.375586 0.67067514E+03 0.17339714E+05 10.721448 8.455745 -0.047404 1.957085 0.997967 31.857345 91.949443 0.592589 0.399782 -1.089534 -0.073891 -0.140810 -0.049487 0.166542 -0.024104 -0.035651 -0.037775 0.152186 0.104840 -0.110340 0.025949 0.084391 12.630280 10.364777 0.758071 -4.047795 15.532601 3.154769 11.993462 0.006515 134 N -3.899707 0.088636 10.630816 -0.316874 42.906936 0.59261117E+03 0.14915254E+05 10.502074 8.039936 -0.429267 1.867410 0.997433 30.230494 87.241109 0.594947 0.409041 -1.078918 -0.056856 0.053130 0.066517 0.102371 0.005659 0.003860 -0.031336 0.037135 -0.097919 -0.052720 0.016974 0.035745 12.556713 11.415906 3.690553 -3.641200 14.514592 1.779708 11.739640 0.002875 135 N -1.887272 0.750348 9.005118 -0.252826 38.813358 0.53778343E+03 0.13089273E+05 9.600696 7.557216 -0.030153 2.016655 0.997650 28.066422 77.282493 0.631903 0.398242 -1.096239 0.086250 0.123299 0.028215 0.153095 -0.055012 -0.028846 -0.012372 0.055378 0.127463 -0.087980 0.025917 0.062063 10.957404 10.017581 0.629513 -4.977879 9.341967 2.563203 13.512662 0.002456 136 N 1.395281 -0.424054 1.388221 -0.395860 45.376872 0.67069747E+03 0.17340408E+05 10.721542 8.455802 -0.047294 1.957110 0.997968 31.858053 91.951320 0.592597 0.399774 -1.089541 0.126642 0.108240 0.000834 0.166598 -0.078753 0.014430 0.042441 -0.062209 0.099588 -0.110455 0.025981 0.084474 12.630417 15.321504 0.672099 -4.623751 13.745712 0.758828 8.824036 0.006326 137 N 3.454199 0.186596 0.759926 -0.316842 42.907466 0.59261910E+03 0.14915512E+05 10.502151 8.039976 -0.429335 1.867378 0.997434 30.230749 87.242174 0.594947 0.409039 -1.078918 -0.078381 0.030409 0.058450 0.102395 0.010532 0.011467 0.007960 -0.074182 0.077303 -0.052801 0.016989 0.035811 12.556831 14.005474 1.374065 -2.423022 16.389242 1.688662 7.275779 0.002865 138 N -10.462727 6.882444 13.388261 -0.252811 38.813801 0.53778728E+03 0.13089408E+05 9.600836 7.557279 -0.030078 2.016676 0.997650 28.066441 77.283021 0.631895 0.398246 -1.096235 -0.100605 -0.114465 -0.014943 0.153123 -0.070849 -0.016304 0.003166 0.014973 0.096705 -0.087976 0.025936 0.062040 10.957607 13.746113 -2.820727 -3.147328 12.182728 2.490831 6.943980 0.002485 139 N 0.198634 12.789569 0.138415 -0.395917 45.377836 0.67071167E+03 0.17340697E+05 10.721161 8.455466 -0.118963 1.938952 0.998415 31.858783 91.950277 0.592659 0.399733 -1.089580 0.092985 -0.095114 0.100400 0.166653 0.045473 -0.062632 0.044078 -0.040026 0.141585 -0.110454 0.025995 0.084459 12.630015 13.892424 -5.243912 0.561280 10.434717 1.560848 13.562906 0.006246 140 N 1.847345 11.311947 0.462740 -0.316878 42.909848 0.59264645E+03 0.14916540E+05 10.503027 8.040497 -0.429276 1.867401 0.997433 30.231648 87.248966 0.594884 0.409074 -1.078883 -0.073004 0.051156 0.050421 0.102414 0.032009 0.000949 -0.015040 0.031824 0.090122 -0.052911 0.017401 0.035510 12.558063 10.943632 -4.295801 1.962284 10.477041 0.596043 16.253517 0.002790 141 N -5.185781 5.000915 11.474877 -0.252864 38.818294 0.53785843E+03 0.13091716E+05 9.601923 7.558039 -0.030134 2.016641 0.997649 28.068257 77.292488 0.631824 0.398274 -1.096204 -0.071729 0.076599 -0.111455 0.153084 0.019467 -0.051538 0.054586 -0.000584 -0.039676 -0.088096 0.026012 0.062084 10.958898 8.974547 -4.217572 -1.626881 10.723259 3.445462 13.178889 0.002472 142 N -2.667377 -1.117385 6.337237 -0.395731 45.371545 0.67060294E+03 0.17337178E+05 10.720281 8.454863 -0.047412 1.957088 0.997969 31.855756 91.939560 0.592672 0.399741 -1.089575 -0.040194 0.062467 -0.149038 0.166523 -0.020430 -0.032532 0.024108 0.029061 -0.304458 -0.110375 0.025938 0.084437 12.628862 13.521676 -2.451101 -1.258704 7.123447 0.315865 17.241462 0.006606 143 N -2.292852 -0.890222 4.142952 -0.316845 42.908623 0.59263204E+03 0.14916057E+05 10.502724 8.040328 -0.429331 1.867386 0.997432 30.231238 87.246854 0.594899 0.409066 -1.078890 -0.062237 0.032435 0.074535 0.102377 -0.015438 0.032636 0.009042 -0.026420 -0.086366 -0.052907 0.017402 0.035505 12.557602 14.814520 -3.076701 0.652354 7.491191 -1.932358 15.367096 0.002934 144 N -7.164218 12.778371 4.133452 -0.252855 38.816969 0.53783881E+03 0.13091098E+05 9.601651 7.557865 -0.029999 2.016689 0.997650 28.067801 77.290409 0.631837 0.398270 -1.096208 0.057398 -0.067749 0.124774 0.153144 0.009288 -0.048551 0.045065 0.028231 -0.132912 -0.088098 0.026029 0.062069 10.958568 14.753063 -2.474422 -3.530986 6.361049 -0.289817 11.761591 0.002426 145 O -0.062470 0.862364 13.114145 -0.455362 33.747417 0.46471321E+03 0.10825295E+05 8.445641 6.803708 0.230485 2.151552 0.995742 26.373917 69.358005 0.703904 0.373540 -1.122162 -0.000720 0.022306 0.025033 0.033537 0.015194 0.058848 0.001366 -0.063510 -0.106795 -0.085175 0.027978 0.057197 10.003637 5.732256 0.701789 0.083332 16.574216 4.248564 7.704439 0.081115 146 O 0.933513 2.819919 13.230848 -0.309911 27.004391 0.39617591E+03 0.87968397E+04 7.110251 6.141004 0.863031 2.362431 0.998903 24.713441 61.807480 0.772761 0.356962 -1.144132 -0.048158 -0.003367 0.020233 0.052344 0.038204 -0.028568 0.040018 -0.127997 -0.088152 -0.087506 -0.009889 0.097395 7.718309 7.994132 3.401056 -1.271563 9.586774 -0.785577 5.574020 0.500213 147 O 8.175129 10.526097 1.006901 -0.392017 31.794049 0.47346672E+03 0.11016548E+05 8.039115 6.808286 0.621508 2.282503 0.995865 25.695487 66.264730 0.717022 0.367128 -1.133601 -0.020537 -0.037323 -0.000462 0.042602 -0.007514 -0.030157 0.017172 0.047976 0.091045 -0.043178 -0.012007 0.055185 8.964179 10.660335 2.842555 -3.774245 7.719722 -1.187623 8.512479 0.287722 148 O 6.965353 11.253500 2.724876 -0.530532 39.701361 0.61991544E+03 0.15470229E+05 9.396397 7.860448 0.006412 2.060802 0.994259 27.855784 75.040074 0.656672 0.373761 -1.125560 0.015525 -0.027582 -0.005571 0.032138 -0.031335 0.006924 0.017352 -0.040680 0.018208 -0.044615 0.005593 0.039023 10.745503 7.104098 1.590546 -0.690650 14.839360 4.441065 10.293050 0.054710 149 O 2.302579 7.899290 10.967355 -0.455177 33.740410 0.46459930E+03 0.10822023E+05 8.444624 6.802968 0.230400 2.151563 0.995743 26.371769 69.351313 0.703925 0.373551 -1.122149 -0.033022 -0.001480 0.006093 0.033612 0.062013 0.025217 -0.031310 0.019143 0.033605 -0.085114 0.027921 0.057192 10.002353 14.369790 4.521097 -3.574691 8.550873 -1.955721 7.086397 0.081371 150 O 1.018822 6.119594 11.116626 -0.309757 26.999407 0.39608605E+03 0.87943595E+04 7.109451 6.140366 0.862971 2.362450 0.998902 24.711136 61.800327 0.772789 0.356969 -1.144125 -0.009771 0.039207 0.033312 0.052367 0.051482 -0.048921 -0.010462 0.010994 -0.203258 -0.087537 -0.009889 0.097426 7.717393 6.283545 2.158902 -0.222623 11.773397 0.690477 5.095238 0.500405 151 O -1.242523 5.481857 11.952544 -0.391774 31.787539 0.47334367E+03 0.11012965E+05 8.038089 6.807453 0.711905 2.312308 0.996624 25.692257 66.254139 0.717058 0.367134 -1.133597 0.023132 0.035701 -0.001934 0.042584 -0.036908 -0.011688 0.027518 0.024725 -0.036324 -0.043081 -0.012028 0.055109 8.962988 6.880810 -0.928662 -0.769399 13.822803 2.598930 6.185350 0.288210 152 O -2.936926 6.549380 12.918735 -0.530678 39.704687 0.61998157E+03 0.15472275E+05 9.396837 7.860804 0.006366 2.060765 0.994257 27.857305 75.044860 0.656666 0.373754 -1.125566 0.018197 0.006726 -0.025570 0.032097 -0.002072 -0.018534 -0.020233 0.059246 0.041911 -0.044743 0.005650 0.039093 10.746047 15.770944 2.949627 -2.706757 9.850076 -0.519118 6.617123 0.054214 153 O -4.469992 9.440974 11.489804 -0.455156 33.734261 0.46450043E+03 0.10819131E+05 8.443462 6.802111 0.230558 2.151614 0.995745 26.371179 69.347584 0.703991 0.373536 -1.122162 -0.020348 0.026772 0.000971 0.033641 0.010042 0.041619 -0.053870 0.016160 -0.100227 -0.085045 0.027930 0.057114 10.000889 13.840692 -5.293243 2.958320 9.206722 -1.664947 6.955255 0.081412 154 O -5.775531 10.223539 9.902102 -0.309768 26.997562 0.39605511E+03 0.87934669E+04 7.109029 6.140065 0.863276 2.362555 0.998904 24.710271 61.796659 0.772823 0.356962 -1.144135 -0.018525 0.001649 0.048956 0.052369 -0.073187 0.050029 -0.007184 0.052243 0.020801 -0.087600 -0.009810 0.097409 7.716875 6.546332 -0.898765 2.525209 5.318740 -0.872802 11.285552 0.500373 155 O -0.354440 -2.891928 9.632057 -0.391800 31.792832 0.47343763E+03 0.11015767E+05 8.039223 6.808317 0.621319 2.282484 0.995859 25.693745 66.261206 0.716978 0.367154 -1.133574 0.024164 -0.013782 0.032263 0.042600 -0.017588 -0.032740 0.026912 -0.034571 0.036844 -0.042911 -0.012254 0.055165 8.964364 6.033828 -0.780290 0.250348 6.313422 1.413372 14.545842 0.288228 156 O -1.546066 -1.593336 10.987710 -0.530714 39.707500 0.62003319E+03 0.15473950E+05 9.397444 7.861259 0.006298 2.060741 0.994254 27.858064 75.048861 0.656628 0.373767 -1.125552 0.031583 -0.004562 -0.003543 0.032107 -0.010406 -0.006991 0.006746 0.025479 -0.130573 -0.044789 0.005624 0.039164 10.746789 12.021539 -5.503562 2.106477 11.206325 -0.838550 9.012503 0.054143 157 O 6.710102 9.467173 5.806646 -0.455349 33.739777 0.46459324E+03 0.10821872E+05 8.444411 6.802815 0.230373 2.151512 0.995742 26.374068 69.357847 0.703948 0.373539 -1.122156 -0.013444 -0.005921 0.030217 0.033598 0.025147 0.042446 -0.019487 -0.083542 0.114373 -0.085137 0.027993 0.057144 10.002085 6.097649 -0.007925 0.413736 5.632066 -0.553767 18.276539 0.081117 158 O -8.688734 8.862467 7.660321 -0.309805 26.998684 0.39607521E+03 0.87940491E+04 7.109313 6.140277 0.863289 2.362551 0.998905 24.710873 61.799203 0.772797 0.356968 -1.144127 -0.039424 0.034160 0.004581 0.052366 -0.021586 0.019695 -0.017269 0.070370 0.273664 -0.087627 -0.009779 0.097406 7.717228 8.948285 -1.996375 2.952408 5.758201 -1.494357 8.445198 0.500294 159 O -9.129554 8.753389 10.112439 -0.391985 31.796002 0.47349980E+03 0.11017568E+05 8.039675 6.808709 0.621317 2.282459 0.995858 25.695577 66.266840 0.716967 0.367148 -1.133580 -0.021540 0.012187 -0.034644 0.042576 -0.015232 -0.040953 0.000318 0.039829 -0.050690 -0.042938 -0.012254 0.055191 8.964862 13.180341 -3.314903 1.032046 6.716975 -0.809245 6.997271 0.287803 160 O -10.842108 9.249722 11.440951 -0.530582 39.704600 0.61997550E+03 0.15472177E+05 9.397109 7.860990 0.006117 2.060710 0.994253 27.856624 75.044597 0.656626 0.373776 -1.125543 0.002143 -0.016262 -0.027608 0.032113 0.018676 -0.019101 0.020089 -0.017734 0.083823 -0.044713 0.005566 0.039147 10.746374 8.674901 -0.460978 -0.837997 6.251227 -1.767739 17.312994 0.054535 161 O 1.796668 8.212082 0.455955 -0.455362 33.747466 0.46471401E+03 0.10825319E+05 8.445651 6.803715 0.230486 2.151552 0.995742 26.373931 69.358067 0.703904 0.373541 -1.122161 0.000720 -0.022306 -0.025033 0.033537 0.015194 0.058847 0.001366 -0.063510 -0.106795 -0.085175 0.027977 0.057198 10.003650 5.732263 0.701791 0.083332 16.574240 4.248569 7.704447 0.081115 162 O 0.800685 6.254527 0.339253 -0.309912 27.004472 0.39617741E+03 0.87968828E+04 7.110273 6.141022 0.863024 2.362429 0.998903 24.713446 61.807560 0.772759 0.356963 -1.144131 0.048158 0.003367 -0.020232 0.052343 0.038203 -0.028568 0.040019 -0.127998 -0.088151 -0.087506 -0.009889 0.097396 7.718334 7.994157 3.401068 -1.271570 9.586806 -0.785582 5.574038 0.500206 163 O -6.440931 -1.451651 12.563199 -0.392016 31.794017 0.47346613E+03 0.11016530E+05 8.039106 6.808279 0.621510 2.282504 0.995865 25.695482 66.264685 0.717023 0.367128 -1.133601 0.020537 0.037323 0.000462 0.042603 -0.007514 -0.030157 0.017171 0.047978 0.091046 -0.043179 -0.012007 0.055186 8.964168 10.660321 2.842549 -3.774240 7.719712 -1.187620 8.512470 0.287726 164 O -5.231155 -2.179054 10.845224 -0.530532 39.701364 0.61991547E+03 0.15470230E+05 9.396397 7.860448 0.006412 2.060801 0.994259 27.855786 75.040077 0.656672 0.373760 -1.125560 -0.015525 0.027582 0.005571 0.032137 -0.031336 0.006925 0.017352 -0.040680 0.018208 -0.044616 0.005593 0.039023 10.745503 7.104098 1.590546 -0.690649 14.839362 4.441066 10.293049 0.054711 165 O -0.568381 1.175156 2.602745 -0.455177 33.740400 0.46459916E+03 0.10822019E+05 8.444622 6.802967 0.230403 2.151564 0.995743 26.371765 69.351299 0.703925 0.373551 -1.122149 0.033022 0.001480 -0.006093 0.033612 0.062013 0.025216 -0.031309 0.019141 0.033602 -0.085113 0.027920 0.057193 10.002351 14.369786 4.521096 -3.574690 8.550872 -1.955720 7.086396 0.081371 166 O 0.715376 2.954852 2.453474 -0.309755 26.999347 0.39608492E+03 0.87943304E+04 7.109454 6.140368 0.862968 2.362450 0.998902 24.711054 61.800156 0.772787 0.356970 -1.144124 0.009770 -0.039208 -0.033312 0.052368 0.051481 -0.048927 -0.010461 0.011007 -0.203266 -0.087542 -0.009887 0.097429 7.717396 6.283547 2.158903 -0.222623 11.773402 0.690478 5.095240 0.500407 167 O 2.976721 3.592589 1.617556 -0.391775 31.787528 0.47334348E+03 0.11012957E+05 8.038078 6.807444 0.711907 2.312309 0.996624 25.692278 66.254140 0.717060 0.367133 -1.133598 -0.023132 -0.035701 0.001934 0.042584 -0.036911 -0.011686 0.027519 0.024722 -0.036319 -0.043084 -0.012027 0.055111 8.962975 6.880800 -0.928662 -0.769398 13.822782 2.598925 6.185342 0.288210 168 O 4.671124 2.525066 0.651365 -0.530678 39.704674 0.61998134E+03 0.15472268E+05 9.396834 7.860802 0.006364 2.060765 0.994257 27.857301 75.044842 0.656666 0.373754 -1.125566 -0.018197 -0.006726 0.025570 0.032097 -0.002071 -0.018533 -0.020233 0.059246 0.041912 -0.044743 0.005651 0.039092 10.746044 15.770938 2.949625 -2.706755 9.850073 -0.519118 6.617121 0.054214 169 O 6.204190 -0.366528 2.080296 -0.455158 33.734333 0.46450149E+03 0.10819162E+05 8.443477 6.802122 0.230556 2.151613 0.995745 26.371192 69.347653 0.703990 0.373536 -1.122161 0.020347 -0.026771 -0.000971 0.033640 0.010043 0.041618 -0.053870 0.016160 -0.100229 -0.085045 0.027931 0.057113 10.000909 13.840721 -5.293256 2.958330 9.206738 -1.664953 6.955270 0.081411 170 O 7.509729 -1.149093 3.667998 -0.309778 26.997851 0.39606034E+03 0.87936113E+04 7.109074 6.140100 0.863266 2.362550 0.998904 24.710434 61.797153 0.772822 0.356961 -1.144136 0.018526 -0.001650 -0.048953 0.052367 -0.073174 0.050033 -0.007188 0.052242 0.020819 -0.087590 -0.009814 0.097404 7.716925 6.546374 -0.898774 2.525230 5.318771 -0.872809 11.285629 0.500341 171 O 2.088638 11.966374 3.938043 -0.391795 31.792737 0.47343588E+03 0.11015717E+05 8.039211 6.808308 0.621324 2.282486 0.995859 25.693689 66.261046 0.716978 0.367154 -1.133574 -0.024164 0.013782 -0.032265 0.042601 -0.017592 -0.032737 0.026910 -0.034569 0.036840 -0.042909 -0.012255 0.055164 8.964350 6.033821 -0.780289 0.250346 6.313414 1.413370 14.545815 0.288248 172 O 3.280264 10.667782 2.582390 -0.530713 39.707502 0.62003323E+03 0.15473951E+05 9.397445 7.861260 0.006298 2.060741 0.994254 27.858064 75.048868 0.656628 0.373767 -1.125552 -0.031583 0.004562 0.003543 0.032107 -0.010406 -0.006992 0.006747 0.025479 -0.130573 -0.044789 0.005624 0.039165 10.746791 12.021541 -5.503562 2.106478 11.206326 -0.838551 9.012505 0.054145 173 O -4.975904 -0.392727 7.763454 -0.455347 33.739700 0.46459207E+03 0.10821837E+05 8.444395 6.802805 0.230367 2.151511 0.995742 26.374051 69.357769 0.703949 0.373539 -1.122156 0.013444 0.005920 -0.030215 0.033597 0.025148 0.042445 -0.019487 -0.083546 0.114373 -0.085139 0.027996 0.057143 10.002063 6.097638 -0.007924 0.413729 5.632057 -0.553763 18.276493 0.081117 174 O 10.422932 0.211979 5.909779 -0.309800 26.998464 0.39607138E+03 0.87939374E+04 7.109246 6.140223 0.863310 2.362558 0.998905 24.710889 61.799025 0.772805 0.356965 -1.144130 0.039425 -0.034160 -0.004581 0.052366 -0.021587 0.019700 -0.017270 0.070371 0.273647 -0.087625 -0.009778 0.097403 7.717151 8.948196 -1.996350 2.952373 5.758150 -1.494338 8.445108 0.500317 175 O 10.863752 0.321057 3.457661 -0.391988 31.796085 0.47350128E+03 0.11017614E+05 8.039704 6.808731 0.621314 2.282457 0.995858 25.695576 66.266945 0.716964 0.367149 -1.133578 0.021540 -0.012186 0.034643 0.042575 -0.015231 -0.040952 0.000317 0.039827 -0.050676 -0.042935 -0.012254 0.055189 8.964897 13.180395 -3.314919 1.032055 6.717000 -0.809250 6.997295 0.287794 176 O 12.576306 -0.175276 2.129149 -0.530583 39.704606 0.61997563E+03 0.15472181E+05 9.397110 7.860990 0.006121 2.060711 0.994253 27.856626 75.044602 0.656626 0.373776 -1.125543 -0.002143 0.016262 0.027608 0.032113 0.018675 -0.019101 0.020089 -0.017731 0.083824 -0.044712 0.005565 0.039147 10.746375 8.674903 -0.460979 -0.837999 6.251227 -1.767738 17.312996 0.054535 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.832960 The total net atomic charge of the unit cell is -0.000004 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 189654 The rms potential error without charges in kcal/mol is= 3.98467 The rms potential error with partial charges in kcal/mol is= 0.83518 The RRMSE value at monopole order= 0.20960 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.80844 The RRMSE value at monopole order with cloud penetration is= 0.20289 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.47996 The RRMSE value at dipole order= 0.12045 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.45035 The RRMSE value at dipole order with cloud penetration= 0.11302 ****************************************************** 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.