115 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.657900 0.000000 0.000000 }, { 0.000000 15.258200 0.000000 }, { 0.000000 -7.629100 13.213989 }] Cu 3.406182 7.379857 11.420983 0.211645 Cu 1.441369 7.978436 6.202250 0.225881 Cu 3.406182 13.830032 1.112354 0.211647 Cu 1.441369 9.011188 3.203335 0.225865 Cu 3.406182 1.677410 0.680653 0.211644 Cu 1.441369 5.897676 3.808404 0.225856 Cu 5.706486 0.000000 0.000000 0.210308 Cu 5.813012 7.629100 4.404751 0.212790 H 0.651808 7.640544 10.236877 0.112590 H 0.636495 7.100403 8.762196 0.092809 H 2.230396 9.281563 9.643569 0.043242 H 4.107924 8.191365 8.912836 0.096469 H 4.279032 7.770238 7.403798 0.109791 H 2.399507 6.263491 7.735469 0.093807 H 3.705121 5.827107 8.501881 0.108333 H 0.759666 -4.527108 8.525666 0.162145 H 6.502771 -5.449466 9.401753 0.161127 H -0.012650 9.537138 7.863645 0.152584 H 1.601225 5.441074 11.194891 0.106443 H 0.779640 5.337318 9.876135 0.107659 H 2.886200 3.976287 9.241864 0.094705 H 1.355548 3.352227 11.461814 0.154940 H 2.296310 2.312380 10.667653 0.138548 H 3.593934 9.962842 6.433891 0.121363 H 2.191115 10.583088 6.786705 0.118250 H 3.900864 -4.750641 9.039690 0.093068 H 3.472761 -2.515314 7.422298 0.150998 H 4.159190 -2.497767 8.879801 0.158057 H 0.651808 12.674224 1.478645 0.112590 H 0.636495 11.667183 2.683761 0.092809 H 2.230396 11.339894 0.354135 0.043242 H 4.107924 11.252160 1.663641 0.096468 H 4.279032 10.155858 2.782866 0.109796 H 2.399507 11.196467 3.921912 0.093807 H 3.705121 12.078391 3.916626 0.108335 H 0.759666 2.017897 12.871747 0.162146 H 6.502771 10.866890 0.018500 0.161128 H -0.012650 9.670647 1.022763 0.152585 H 1.601225 -0.654577 2.904435 0.106443 H 0.779640 -1.744775 3.653668 0.107660 H 2.886200 -1.613555 5.149492 0.094704 H 1.355548 0.621009 4.579969 0.154939 H 2.296310 0.453169 5.877582 0.138553 H 3.593934 8.219592 1.368969 0.121367 H 2.191115 8.215015 0.655414 0.118250 H 3.900864 2.574821 12.808320 0.093068 H 3.472761 0.056455 11.681166 0.151003 H 4.159190 1.309916 10.937219 0.158067 H 0.651808 2.572533 1.498466 0.112589 H 0.636495 4.119714 1.768032 0.092809 H 2.230396 2.265843 3.216285 0.043242 H 4.107924 3.443776 2.637512 0.096468 H 4.279032 4.961204 3.027325 0.109795 H 2.399507 5.427342 1.556608 0.093807 H 3.705121 4.981802 0.795482 0.108334 H 0.759666 2.509211 5.030566 0.162146 H 6.502771 2.211676 3.793736 0.161127 H -0.012650 3.679515 4.327581 0.152585 H 1.601225 -4.786497 12.328652 0.106443 H 0.779640 -3.592543 12.898175 0.107660 H 2.886200 -2.362732 12.036623 0.094705 H 1.355548 -3.973235 10.386195 0.154942 H 2.296310 -2.765549 9.882742 0.138560 H 3.593934 4.704866 5.411128 0.121365 H 2.191115 4.089198 5.771870 0.118251 H 3.900864 2.175819 4.579969 0.093068 H 3.472761 2.458859 7.324514 0.151005 H 4.159190 1.187851 6.610959 0.158073 C 1.191098 7.516189 9.440074 -0.176134 C 1.685114 8.874932 8.936621 0.123981 C 3.645200 7.845766 8.134532 -0.121019 C 3.022021 6.513726 8.435811 -0.118050 C 0.446079 9.833147 8.653841 -0.520670 C 1.681786 5.371649 10.231592 -0.127673 C 2.295644 4.109033 9.947491 -0.014813 C 1.950099 3.169128 10.769401 -0.376132 C 2.956108 10.110846 7.150089 -0.136769 C 3.605253 -4.315019 8.271957 -0.007711 C 3.762379 -2.967720 8.182102 -0.368159 C 1.191098 12.046349 1.984741 -0.176134 C 1.685114 10.930974 1.059762 0.123981 C 3.645200 10.750928 2.352090 -0.121022 C 3.022021 11.677863 3.355032 -0.118051 C 0.446079 10.206973 0.371313 -0.520672 C 1.681786 -1.454106 3.446208 -0.127672 C 2.295644 -1.068837 4.681716 -0.014814 C 1.950099 0.112911 5.084743 -0.376134 C 2.956108 8.765836 0.882694 -0.136771 C 3.605253 1.692134 12.814927 -0.007711 C 3.762379 0.940668 11.693059 -0.368162 C 1.191098 3.324762 1.789174 -0.176134 C 1.685114 3.081393 3.217606 0.123981 C 3.645200 4.290606 2.727367 -0.121017 C 3.022021 4.695711 1.423147 -0.118050 C 0.446079 2.847180 4.188835 -0.520670 C 1.681786 -3.917543 12.750178 -0.127672 C 2.295644 -3.040196 11.798771 -0.014812 C 1.950099 -3.282039 10.573834 -0.376136 C 2.956108 4.010618 5.181205 -0.136772 C 3.605253 2.622885 5.341094 -0.007710 C 3.762379 2.027052 6.552817 -0.368164 Br 4.747349 5.486467 12.385075 -0.345482 Br 6.582865 6.022946 6.092574 -0.374155 Br 4.747349 0.353456 2.270031 -0.345481 Br 6.582865 9.893951 4.951678 -0.374151 Br 4.747349 -5.839923 11.772871 -0.345480 Br 6.582865 6.970404 2.169737 -0.374145 Br 1.475391 0.000000 0.000000 -0.355431 Br 3.261039 7.629100 4.404751 -0.368736 N 2.306962 6.664019 9.740031 -0.056557 N 2.504036 8.744474 7.753969 -0.094770 N 2.306962 12.732205 2.572764 -0.056557 N 2.504036 9.971997 1.764068 -0.094763 N 2.306962 3.491076 0.901194 -0.056557 N 2.504036 4.170829 3.695953 -0.094763 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 Cu 3.406182 7.379857 11.420983 0.211645 94.578539 0.24391299E+04 0.83602695E+05 19.419324 18.271016 0.578288 1.934878 0.999338 58.641629 170.559148 0.348176 0.513241 -1.066206 -0.003284 -0.006226 0.051443 0.051922 -0.010431 -0.039318 -0.010241 -0.006950 -0.215229 -0.086274 0.036100 0.050174 20.768471 20.235624 1.589188 6.775411 14.964514 1.273913 27.105274 0.000082 2 Cu 1.441369 7.978436 6.202250 0.225881 85.792837 0.20211670E+04 0.66460103E+05 19.102595 17.381092 0.467448 1.911311 0.999027 57.926854 168.002298 0.332326 0.560510 -1.037276 -0.023631 0.007763 -0.053885 0.059349 -0.009315 -0.030447 -0.010843 -0.006301 -0.150803 -0.063347 0.026494 0.036853 21.316285 18.735384 2.143185 6.276843 14.749639 3.578736 30.463831 0.000068 3 Cu 3.406182 13.830032 1.112354 0.211647 94.578363 0.24391244E+04 0.83602454E+05 19.419292 18.270989 0.578289 1.934879 0.999338 58.641533 170.558780 0.348177 0.513241 -1.066206 -0.003282 0.047663 -0.020330 0.051922 -0.028837 0.028694 0.053221 0.067499 0.008116 -0.086273 0.036098 0.050175 20.768432 20.235592 5.073080 -4.763987 22.966762 -5.894041 19.102943 0.000083 4 Cu 1.441369 9.011188 3.203335 0.225865 85.797921 0.20213208E+04 0.66466143E+05 19.103031 17.381519 0.467359 1.911296 0.999026 57.926269 167.999508 0.332330 0.560495 -1.037287 -0.023650 -0.050543 0.020201 0.059347 -0.021689 0.023251 0.039446 0.043256 -0.002315 -0.063336 0.026507 0.036829 21.316742 18.735059 4.364489 -4.994639 23.436804 -8.594262 21.778363 0.000068 5 Cu 3.406182 1.677410 0.680653 0.211644 94.578568 0.24391318E+04 0.83602791E+05 19.419349 18.271042 0.578286 1.934877 0.999338 58.641683 170.559422 0.348175 0.513243 -1.066206 -0.003284 -0.041439 -0.031113 0.051923 0.039266 0.010625 -0.042986 0.085235 0.061320 -0.086275 0.036099 0.050176 20.768490 20.235668 -6.662288 -2.011432 25.173315 4.620120 16.896486 0.000082 6 Cu 1.441369 5.897676 3.808404 0.225856 85.796217 0.20212752E+04 0.66464494E+05 19.103030 17.381517 0.467407 1.911305 0.999028 57.927135 168.003710 0.332323 0.560507 -1.037278 -0.023655 0.042764 0.033672 0.059347 0.030985 0.007136 -0.028594 0.062054 0.054124 -0.063336 0.026490 0.036846 21.316743 18.735189 -6.507695 -1.282365 29.635519 5.015497 15.579522 0.000068 7 Cu 5.706486 0.000000 0.000000 0.210308 104.928878 0.25058776E+04 0.87070058E+05 21.644390 19.140781 0.349983 1.846097 0.999965 61.481012 184.139266 0.321519 0.548265 -1.041553 0.036176 -0.000001 0.000001 0.036176 -0.000001 0.000000 -0.000003 -0.039732 0.039728 -0.026487 0.013243 0.013245 24.485155 39.289514 0.000001 -0.000002 17.082963 -0.000002 17.082990 -0.000009 8 Cu 5.813012 7.629100 4.404751 0.212790 95.735885 0.23485446E+04 0.80473729E+05 20.853647 18.936751 0.343077 1.843779 0.999935 61.570498 184.490432 0.312182 0.572590 -1.027973 -0.071171 -0.000005 0.000060 0.071171 -0.000000 0.000014 -0.000020 -0.055206 0.055341 -0.036826 0.018374 0.018452 23.120736 33.767331 0.000046 0.000129 17.797554 -0.000241 17.797324 0.000020 9 H 0.651808 7.640544 10.236877 0.112590 0.998246 0.76803611E+01 0.76115440E+02 1.767793 1.710082 -1.431490 2.197212 0.991266 3.988548 11.962227 0.432844 1.427853 -0.676366 -0.016466 0.003678 0.025427 0.030516 -0.004507 -0.001182 -0.002330 -0.003427 0.001768 -0.005943 0.001008 0.004934 1.791715 1.748112 -0.103974 -0.423112 1.561247 0.053701 2.065787 -0.000047 10 H 0.636495 7.100403 8.762196 0.092809 1.069526 0.87602663E+01 0.89255692E+02 1.809076 1.791029 -1.278091 2.243605 0.994689 4.123804 12.329300 0.437792 1.373154 -0.686561 -0.016303 -0.011107 -0.018586 0.027104 -0.006146 0.004768 0.004284 0.003389 -0.032431 -0.013926 0.002073 0.011854 1.820284 1.856886 0.111706 0.333673 1.675015 0.145438 1.928951 -0.000039 11 H 2.230396 9.281563 9.643569 0.043242 1.112394 0.92038566E+01 0.94924304E+02 1.841802 1.821521 -1.399528 2.171614 0.991441 4.440254 13.349052 0.439308 1.351854 -0.689367 0.019799 0.019357 0.029832 0.040702 0.003301 -0.004233 0.006715 0.007199 0.010907 -0.010921 0.002754 0.008167 1.863413 1.771424 0.173166 0.231260 1.841017 0.278390 1.977799 -0.000018 12 H 4.107924 8.191365 8.912836 0.096469 1.008987 0.79884535E+01 0.79750648E+02 1.759542 1.725843 -1.260606 2.259103 0.993517 4.062515 12.128925 0.438797 1.398206 -0.681632 0.017104 0.009585 0.020717 0.028524 -0.002844 0.006475 0.002004 0.000486 -0.028611 -0.012496 0.003968 0.008528 1.778347 1.821081 0.154521 0.296784 1.598813 0.190100 1.915148 -0.000039 13 H 4.279032 7.770238 7.403798 0.109791 0.976280 0.72605132E+01 0.70872037E+02 1.735934 1.657920 -1.244952 2.280874 0.993010 3.907007 11.587291 0.441985 1.419682 -0.678086 0.021028 -0.004058 -0.023769 0.031994 -0.001682 -0.002696 -0.002522 -0.002043 -0.000764 -0.004764 0.001659 0.003105 1.781381 1.939085 -0.033379 -0.493540 1.451116 0.054201 1.953944 -0.000041 14 H 2.399507 6.263491 7.735469 0.093807 1.036740 0.82765828E+01 0.83462517E+02 1.796445 1.759239 -1.387063 2.197269 0.991957 4.167369 12.553888 0.433148 1.402264 -0.680320 -0.019001 -0.008849 -0.018892 0.028218 0.007914 -0.006126 0.004146 0.003948 -0.000254 -0.012267 0.003237 0.009030 1.824149 1.749856 0.085730 0.357760 1.622638 0.192399 2.099954 -0.000013 15 H 3.705121 5.827107 8.501881 0.108333 1.066195 0.81922074E+01 0.80983187E+02 1.737104 1.684418 -0.835335 2.477663 0.997924 3.532416 9.955325 0.477070 1.298764 -0.705622 0.025026 -0.020234 0.002638 0.032291 -0.004734 -0.001317 -0.001555 0.000944 -0.002603 -0.005267 0.000075 0.005192 1.746134 1.848836 -0.354230 -0.002194 1.928436 -0.083869 1.461130 -0.000065 16 H 0.759666 -4.527108 8.525666 0.162145 1.011145 0.78760418E+01 0.77817830E+02 1.743698 1.703658 -1.105387 2.376900 0.996543 3.500715 10.168561 0.448587 1.381936 -0.688307 0.007971 0.015763 -0.001847 0.017760 0.002819 -0.001654 -0.001359 -0.012316 -0.016450 -0.006402 -0.003299 0.009702 1.745867 1.648128 0.287305 -0.001946 2.069651 0.008805 1.519823 -0.000053 17 H 6.502771 -5.449466 9.401753 0.161127 0.856927 0.61924287E+01 0.58049945E+02 1.596886 1.536363 -1.083935 2.380388 0.996608 3.526497 10.227037 0.457096 1.429413 -0.677381 -0.008346 -0.003737 0.013112 0.015986 -0.001063 -0.001265 -0.000177 -0.000346 0.003474 -0.002041 0.000201 0.001840 1.621569 1.817473 0.000530 -0.372467 1.309986 0.023277 1.737247 -0.000051 18 H -0.012650 9.537138 7.863645 0.152584 0.930004 0.70115016E+01 0.68115267E+02 1.706072 1.648195 -1.350630 2.243291 0.993986 3.852243 11.545586 0.433946 1.452905 -0.671519 -0.008313 -0.005260 -0.011418 0.015071 0.003329 0.004673 -0.001925 0.006241 -0.002353 -0.006812 -0.000061 0.006873 1.733475 1.792162 0.112694 0.367264 1.430253 0.207993 1.978010 -0.000038 19 H 1.601225 5.441074 11.194891 0.106443 1.030346 0.80229557E+01 0.80551373E+02 1.814307 1.751732 -1.500441 2.156204 0.990829 4.159784 12.643337 0.425339 1.434274 -0.674195 0.001006 -0.005805 0.033034 0.033556 0.002195 -0.002715 -0.005537 -0.014317 0.027014 -0.012174 -0.000528 0.012702 1.846210 1.417654 -0.001432 -0.017944 1.662283 -0.104948 2.458694 -0.000028 20 H 0.779640 5.337318 9.876135 0.107659 1.100675 0.89586488E+01 0.90737358E+02 1.787674 1.769576 -0.924395 2.432090 0.996621 3.666750 10.526434 0.461355 1.310772 -0.702641 -0.026891 -0.005060 -0.010699 0.029380 0.004109 0.002672 -0.005035 0.006360 -0.017319 -0.009997 0.001912 0.008085 1.786124 2.087388 -0.046787 0.296768 1.663866 -0.140338 1.607119 -0.000073 21 H 2.886200 3.976287 9.241864 0.094705 1.048252 0.75890494E+01 0.73322523E+02 1.683244 1.593580 -0.745374 2.508734 0.999734 3.474420 9.561703 0.505202 1.254849 -0.714410 0.024158 -0.006348 -0.024041 0.034668 -0.009820 -0.012960 -0.002067 -0.008973 0.006677 -0.019031 0.004945 0.014085 1.718405 1.565449 -0.042230 -0.471260 1.515717 0.012142 2.074047 -0.000051 22 H 1.355548 3.352227 11.461814 0.154940 0.861706 0.61020189E+01 0.57025113E+02 1.605331 1.527234 -1.183234 2.345404 0.995865 3.504766 10.167251 0.457241 1.433404 -0.676522 -0.015619 0.010602 0.016583 0.025127 -0.004870 -0.006164 0.002950 -0.006243 -0.003578 -0.008339 -0.001221 0.009560 1.642706 1.522644 -0.003936 -0.440622 1.387717 -0.145979 2.017758 -0.000037 23 H 2.296310 2.312380 10.667653 0.138548 1.054169 0.74882431E+01 0.72050259E+02 1.681830 1.575330 -1.121559 2.347686 0.997897 3.409966 9.340860 0.512220 1.242780 -0.716703 0.015229 -0.017873 -0.004669 0.023940 -0.005087 -0.014082 0.003984 -0.005384 -0.015114 -0.016899 0.001227 0.015672 1.723120 1.435792 -0.380913 0.032002 2.261195 -0.116404 1.472374 -0.000067 24 H 3.593934 9.962842 6.433891 0.121363 0.978434 0.74032187E+01 0.72483670E+02 1.728216 1.666228 -1.202122 2.305377 0.993862 3.826472 11.297303 0.444843 1.406305 -0.680948 0.023878 -0.000886 -0.024398 0.034150 -0.003357 -0.009621 -0.005944 -0.007303 0.006417 -0.013871 0.003529 0.010342 1.761471 1.779117 -0.076577 -0.420956 1.457095 0.029364 2.048202 -0.000047 25 H 2.191115 10.583088 6.786705 0.118250 1.076759 0.86073142E+01 0.87123630E+02 1.815003 1.776636 -1.232674 2.291646 0.993837 3.842695 11.370709 0.440025 1.375183 -0.687791 -0.024182 0.021116 -0.009252 0.033411 -0.001779 0.001021 -0.008548 -0.002675 -0.030638 -0.013822 0.003170 0.010653 1.828610 1.992528 -0.240923 0.229650 1.676204 -0.227338 1.817099 -0.000036 26 H 3.900864 -4.750641 9.039690 0.093068 0.948563 0.72707777E+01 0.70758721E+02 1.668922 1.634605 -1.193107 2.296108 0.994622 3.899417 11.421101 0.456700 1.378086 -0.685449 0.012285 -0.013432 0.033278 0.037931 0.000491 0.010125 0.001138 -0.015154 0.010818 -0.014916 0.005371 0.009545 1.678789 1.551190 -0.076753 0.160439 1.681182 -0.243099 1.803995 -0.000040 27 H 3.472761 -2.515314 7.422298 0.150998 0.901018 0.61233479E+01 0.56074399E+02 1.529361 1.435779 -0.886947 2.477372 0.999621 3.134649 8.400155 0.529801 1.262460 -0.713289 -0.008797 0.007021 -0.018604 0.021744 0.004433 0.009259 0.001389 -0.018089 0.018805 -0.016597 0.004834 0.011763 1.575958 1.233766 -0.099516 0.193131 1.590388 -0.442111 1.903720 -0.000071 28 H 4.159190 -2.497767 8.879801 0.158057 0.964494 0.67353331E+01 0.62436789E+02 1.538808 1.461220 -0.886841 2.484311 0.999681 2.987410 7.755213 0.555803 1.188786 -0.732539 0.008056 0.008800 0.023413 0.026278 0.000021 0.007692 -0.000923 -0.012799 0.025004 -0.013308 0.002156 0.011153 1.560497 1.405106 0.197301 0.189415 1.567546 0.302411 1.708839 -0.000106 29 H 0.651808 12.674224 1.478645 0.112590 0.998243 0.76803305E+01 0.76115063E+02 1.767789 1.710079 -1.431485 2.197214 0.991266 3.988539 11.962195 0.432844 1.427854 -0.676366 -0.016466 0.020181 -0.015899 0.030516 0.001230 0.004494 0.001524 -0.004822 -0.002419 -0.005942 0.001008 0.004934 1.791712 1.748107 -0.314436 0.301599 1.893141 -0.245321 1.733886 -0.000047 30 H 0.636495 11.667183 2.683761 0.092809 1.069519 0.87601865E+01 0.89254653E+02 1.809067 1.791020 -1.278074 2.243612 0.994689 4.123786 12.329220 0.437794 1.373152 -0.686561 -0.016304 -0.010542 0.018912 0.027104 0.007202 0.002939 0.004146 0.017990 0.011372 -0.013927 0.002073 0.011854 1.820275 1.856875 0.233114 -0.263574 1.739505 -0.182675 1.864444 -0.000040 31 H 2.230396 11.339894 0.354135 0.043242 1.112391 0.92038290E+01 0.94923954E+02 1.841799 1.821519 -1.399527 2.171614 0.991441 4.440247 13.349029 0.439308 1.351855 -0.689367 0.019799 0.016157 -0.031680 0.040702 -0.005316 -0.000743 -0.007278 0.006225 0.007984 -0.010921 0.002754 0.008167 1.863411 1.771421 0.113695 -0.265597 1.702508 -0.198422 2.116303 -0.000018 32 H 4.107924 11.252160 1.663641 0.096468 1.008984 0.79884369E+01 0.79750448E+02 1.759539 1.725842 -1.260600 2.259104 0.993517 4.062513 12.128920 0.438797 1.398207 -0.681631 0.017104 0.013150 -0.018659 0.028524 0.007030 -0.000774 0.005087 0.012768 0.008236 -0.012496 0.003968 0.008528 1.778344 1.821084 0.179759 -0.282208 1.671427 -0.232019 1.842522 -0.000039 33 H 4.279032 10.155858 2.782866 0.109796 0.976206 0.72598234E+01 0.70863458E+02 1.735839 1.657837 -1.244802 2.280954 0.993010 3.906772 11.586356 0.441999 1.419674 -0.678088 0.021028 -0.018557 0.015400 0.031995 -0.001494 0.002805 0.001867 -0.003176 -0.004163 -0.004765 0.001659 0.003105 1.781279 1.938966 -0.410687 0.275649 1.781190 -0.244804 1.623680 -0.000041 34 H 2.399507 11.196467 3.921912 0.093807 1.036728 0.82764455E+01 0.83460759E+02 1.796430 1.759223 -1.387035 2.197282 0.991957 4.167331 12.553732 0.433150 1.402263 -0.680320 -0.019000 -0.011936 0.017110 0.028218 -0.009262 -0.003791 -0.002872 0.006153 0.006363 -0.012267 0.003237 0.009030 1.824134 1.749841 0.266961 -0.253122 1.813985 -0.302881 1.908575 -0.000014 35 H 3.705121 12.078391 3.916626 0.108335 1.066187 0.81921218E+01 0.80982143E+02 1.737096 1.684410 -0.835325 2.477669 0.997924 3.532407 9.955293 0.477071 1.298765 -0.705622 0.025026 0.012402 0.016204 0.032291 0.001226 0.004757 0.001136 0.000221 -0.004777 -0.005266 0.000075 0.005191 1.746126 1.848827 0.175213 0.307869 1.650580 0.244281 1.738971 -0.000065 36 H 0.759666 2.017897 12.871747 0.162146 1.011150 0.78760936E+01 0.77818431E+02 1.743699 1.703659 -1.105391 2.376898 0.996543 3.500722 10.168570 0.448589 1.381929 -0.688308 0.007971 -0.009481 -0.012727 0.017760 -0.002842 -0.001615 0.006908 -0.002706 0.012380 -0.006402 -0.003300 0.009702 1.745869 1.648129 -0.145338 -0.247840 1.649658 0.233680 1.939821 -0.000053 37 H 6.502771 10.866890 0.018500 0.161128 0.856928 0.61924337E+01 0.58050014E+02 1.596888 1.536364 -1.083940 2.380386 0.996608 3.526502 10.227059 0.457096 1.429414 -0.677381 -0.008346 0.013224 -0.003319 0.015986 -0.000564 0.001553 -0.000589 -0.001672 -0.000505 -0.002041 0.000201 0.001840 1.621570 1.817475 -0.322831 0.185774 1.610275 -0.196648 1.436961 -0.000051 38 H -0.012650 9.670647 1.022763 0.152585 0.929997 0.70114489E+01 0.68114676E+02 1.706071 1.648194 -1.350622 2.243294 0.993986 3.852222 11.545543 0.433943 1.452916 -0.671517 -0.008313 -0.007258 0.010264 0.015071 0.002383 -0.005220 0.000120 0.003115 -0.011728 -0.006812 -0.000061 0.006874 1.733474 1.792159 0.261712 -0.281226 1.660945 -0.341182 1.747319 -0.000038 39 H 1.601225 -0.654577 2.904435 0.106443 1.030338 0.80228841E+01 0.80550536E+02 1.814305 1.751730 -1.500439 2.156205 0.990829 4.159773 12.643326 0.425337 1.434283 -0.674193 0.001006 0.031511 -0.011490 0.033556 -0.003449 -0.000543 0.000020 -0.023874 -0.001655 -0.012174 -0.000528 0.012702 1.846208 1.417653 -0.014824 0.010212 2.350474 -0.292381 1.770497 -0.000028 40 H 0.779640 -1.744775 3.653668 0.107660 1.100661 0.89585172E+01 0.90735760E+02 1.787667 1.769569 -0.924384 2.432097 0.996621 3.666732 10.526393 0.461354 1.310780 -0.702639 -0.026891 -0.006736 0.009731 0.029380 0.000260 -0.004893 0.004890 0.006109 -0.018075 -0.009997 0.001913 0.008084 1.786117 2.087378 0.280400 -0.107864 1.742834 0.094740 1.528138 -0.000073 41 H 2.886200 -1.613555 5.149492 0.094704 1.048258 0.75891097E+01 0.73323355E+02 1.683260 1.593594 -0.745380 2.508731 0.999734 3.474440 9.561819 0.505194 1.254862 -0.714407 0.024158 -0.017646 0.017518 0.034668 -0.006313 0.014984 0.001531 -0.009905 0.003891 -0.019031 0.004946 0.014085 1.718422 1.565464 -0.387014 0.272207 1.923970 -0.247840 1.665833 -0.000051 42 H 1.355548 0.621009 4.579969 0.154939 0.861708 0.61020370E+01 0.57025349E+02 1.605337 1.527238 -1.183230 2.345405 0.995865 3.504778 10.167306 0.457239 1.433408 -0.676521 -0.015619 0.009060 -0.017473 0.025127 -0.002903 0.007299 0.000651 -0.000005 0.015136 -0.008340 -0.001221 0.009560 1.642712 1.522649 -0.379624 0.223721 1.986677 -0.199827 1.418809 -0.000037 43 H 2.296310 0.453169 5.877582 0.138553 1.054163 0.74881880E+01 0.72049601E+02 1.681823 1.575323 -1.121551 2.347690 0.997897 3.409958 9.340832 0.512221 1.242779 -0.716703 0.015229 0.004893 0.017812 0.023940 -0.009652 0.011447 0.002446 0.005753 0.018297 -0.016899 0.001227 0.015672 1.723113 1.435787 0.218170 0.313878 1.770380 0.399769 1.963171 -0.000067 44 H 3.593934 8.219592 1.368969 0.121367 0.978364 0.74025198E+01 0.72474738E+02 1.728105 1.666128 -1.201933 2.305470 0.993865 3.826210 11.296174 0.444867 1.406269 -0.680956 0.023879 -0.020686 0.012967 0.034151 -0.006654 0.007719 0.003163 -0.012118 -0.008023 -0.013872 0.003530 0.010342 1.761355 1.779002 -0.326234 0.276767 1.874869 -0.270608 1.630194 -0.000047 45 H 2.191115 8.215015 0.655414 0.118250 1.076773 0.86074519E+01 0.87125299E+02 1.815012 1.776644 -1.232680 2.291641 0.993837 3.842704 11.370723 0.440026 1.375174 -0.687793 -0.024182 -0.018571 -0.013662 0.033411 0.001774 0.001031 0.011487 0.002416 -0.015368 -0.013823 0.003170 0.010653 1.828619 1.992531 0.319347 0.093816 1.978774 0.052658 1.514553 -0.000036 46 H 3.900864 2.574821 12.808320 0.093068 0.948564 0.72707831E+01 0.70758814E+02 1.668925 1.634608 -1.193114 2.296104 0.994622 3.899423 11.421136 0.456698 1.378090 -0.685449 0.012285 0.035536 -0.005007 0.037931 0.008523 -0.005487 0.000370 -0.012543 0.018653 -0.014916 0.005371 0.009545 1.678792 1.551194 0.177321 -0.013750 1.983825 0.068370 1.501357 -0.000040 47 H 3.472761 0.056455 11.681166 0.151003 0.901005 0.61232350E+01 0.56073028E+02 1.529337 1.435759 -0.886940 2.477377 0.999621 3.134613 8.399995 0.529809 1.262448 -0.713292 -0.008797 -0.019622 0.003222 0.021744 0.005802 -0.008469 -0.000849 -0.017154 0.021605 -0.016596 0.004833 0.011763 1.575933 1.233749 0.217008 -0.010382 2.208226 0.085377 1.285824 -0.000071 48 H 4.159190 1.309916 10.937219 0.158067 0.964478 0.67352008E+01 0.62435258E+02 1.538790 1.461205 -0.886828 2.484318 0.999682 2.987382 7.755122 0.555807 1.188784 -0.732539 0.008056 0.015876 -0.019327 0.026278 0.006650 -0.003864 -0.002181 -0.018175 0.008874 -0.013308 0.002156 0.011152 1.560479 1.405092 0.065385 -0.265569 1.411605 -0.212382 1.864739 -0.000107 49 H 0.651808 2.572533 1.498466 0.112589 0.998246 0.76803646E+01 0.76115493E+02 1.767794 1.710083 -1.431491 2.197211 0.991266 3.988551 11.962242 0.432843 1.427855 -0.676366 -0.016466 -0.023860 -0.009528 0.030516 0.003278 -0.003313 0.000806 -0.000787 0.009687 -0.005943 0.001008 0.004935 1.791716 1.748112 0.418412 0.121511 1.986159 0.191622 1.640878 -0.000047 50 H 0.636495 4.119714 1.768032 0.092809 1.069531 0.87603223E+01 0.89256462E+02 1.809086 1.791039 -1.278100 2.243600 0.994689 4.123817 12.329378 0.437789 1.373160 -0.686560 -0.016303 0.021649 -0.000326 0.027104 -0.001056 -0.007707 -0.008430 0.010569 -0.010889 -0.013927 0.002073 0.011854 1.820295 1.856896 -0.344824 -0.070097 1.991432 0.037239 1.612556 -0.000040 51 H 2.230396 2.265843 3.216285 0.043242 1.112393 0.92038427E+01 0.94924133E+02 1.841801 1.821520 -1.399527 2.171614 0.991441 4.440252 13.349048 0.439308 1.351855 -0.689367 0.019798 -0.035514 0.001848 0.040702 0.002015 0.004976 0.000562 -0.005407 -0.026909 -0.010922 0.002754 0.008167 1.863412 1.771423 -0.286861 0.034336 2.184694 -0.079967 1.634119 -0.000018 52 H 4.107924 3.443776 2.637512 0.096468 1.008992 0.79885095E+01 0.79751341E+02 1.759547 1.725848 -1.260608 2.259100 0.993517 4.062526 12.128965 0.438797 1.398204 -0.681632 0.017104 -0.022734 -0.002058 0.028524 -0.004186 -0.005701 -0.007091 0.009298 -0.002175 -0.012496 0.003968 0.008528 1.778352 1.821089 -0.334286 -0.014573 2.000698 0.041926 1.513269 -0.000039 53 H 4.279032 4.961204 3.027325 0.109795 0.976230 0.72600432E+01 0.70866194E+02 1.735870 1.657864 -1.244842 2.280933 0.993010 3.906841 11.586638 0.441994 1.419678 -0.678088 0.021028 0.022615 0.008370 0.031995 0.003176 -0.000108 0.000655 0.001192 0.008942 -0.004764 0.001659 0.003105 1.781313 1.939006 0.444080 0.217851 1.875099 0.190618 1.529834 -0.000041 54 H 2.399507 5.427342 1.556608 0.093807 1.036741 0.82765851E+01 0.83462514E+02 1.796443 1.759237 -1.387053 2.197273 0.991957 4.167360 12.553843 0.433149 1.402260 -0.680321 -0.019000 0.020785 0.001782 0.028217 0.001349 0.009917 -0.001273 -0.001028 -0.015179 -0.012267 0.003236 0.009031 1.824147 1.749854 -0.352694 -0.104635 2.147244 0.110483 1.575343 -0.000014 55 H 3.705121 4.981802 0.795482 0.108334 1.066204 0.81922863E+01 0.80984155E+02 1.737112 1.684425 -0.835342 2.477659 0.997924 3.532427 9.955365 0.477069 1.298762 -0.705622 0.025026 0.007832 -0.018843 0.032290 0.003508 -0.003441 0.000418 0.002912 0.003305 -0.005267 0.000075 0.005192 1.746143 1.848845 0.179017 -0.305678 1.505331 -0.160417 1.884251 -0.000065 56 H 0.759666 2.509211 5.030566 0.162146 1.011146 0.78760508E+01 0.77817903E+02 1.743695 1.703655 -1.105388 2.376899 0.996544 3.500713 10.168538 0.448589 1.381930 -0.688308 0.007971 -0.006281 0.014575 0.017760 0.000022 0.003268 -0.005548 -0.000352 0.019443 -0.006402 -0.003299 0.009702 1.745864 1.648125 -0.141966 0.249785 1.664903 -0.242483 1.924566 -0.000053 57 H 6.502771 2.211676 3.793736 0.161127 0.856929 0.61924462E+01 0.58050159E+02 1.596889 1.536365 -1.083939 2.380386 0.996608 3.526504 10.227067 0.457095 1.429414 -0.677381 -0.008346 -0.009487 -0.009792 0.015986 0.001627 -0.000288 0.000766 -0.001366 0.000414 -0.002041 0.000201 0.001840 1.621572 1.817477 0.322301 0.186693 1.650593 0.173371 1.396646 -0.000051 58 H -0.012650 3.679515 4.327581 0.152585 0.929999 0.70114532E+01 0.68114667E+02 1.706065 1.648189 -1.350617 2.243296 0.993987 3.852220 11.545499 0.433946 1.452905 -0.671519 -0.008313 0.012518 0.001153 0.015071 -0.005712 0.000546 0.001805 0.006449 -0.001726 -0.006812 -0.000061 0.006873 1.733468 1.792153 -0.374404 -0.086036 2.021190 0.133189 1.387061 -0.000038 59 H 1.601225 -4.786497 12.328652 0.106443 1.030346 0.80229528E+01 0.80551329E+02 1.814306 1.751731 -1.500437 2.156206 0.990829 4.159781 12.643323 0.425340 1.434273 -0.674195 0.001006 -0.025706 -0.021545 0.033556 0.001254 0.003258 0.005517 -0.014284 0.027116 -0.012174 -0.000528 0.012702 1.846210 1.417654 0.016256 0.007732 2.168702 0.397330 1.952273 -0.000028 60 H 0.779640 -3.592543 12.898175 0.107660 1.100677 0.89586706E+01 0.90737622E+02 1.787675 1.769577 -0.924399 2.432089 0.996621 3.666751 10.526435 0.461355 1.310770 -0.702641 -0.026891 0.011795 0.000967 0.029380 -0.004368 0.002223 0.000145 0.014830 0.008094 -0.009997 0.001912 0.008085 1.786125 2.087389 -0.233615 -0.188902 1.499771 0.045596 1.771217 -0.000073 61 H 2.886200 -2.362732 12.036623 0.094705 1.048253 0.75890543E+01 0.73322588E+02 1.683245 1.593581 -0.745378 2.508732 0.999734 3.474420 9.561707 0.505201 1.254850 -0.714409 0.024158 0.023994 0.006523 0.034668 0.016133 -0.002025 0.000537 -0.006322 0.014632 -0.019031 0.004945 0.014085 1.718407 1.565451 0.429240 0.199058 1.944983 0.235693 1.644786 -0.000051 62 H 1.355548 -3.973235 10.386195 0.154942 0.861692 0.61018984E+01 0.57023766E+02 1.605322 1.527226 -1.183223 2.345410 0.995865 3.504740 10.167191 0.457238 1.433417 -0.676520 -0.015619 -0.019662 0.000890 0.025127 0.007772 -0.001136 -0.003601 -0.005114 -0.000196 -0.008339 -0.001221 0.009560 1.642696 1.522634 0.383553 0.216900 1.733813 0.345802 1.671641 -0.000037 63 H 2.296310 -2.765549 9.882742 0.138560 1.054148 0.74880622E+01 0.72048073E+02 1.681806 1.575309 -1.121537 2.347698 0.997897 3.409926 9.340717 0.512224 1.242777 -0.716703 0.015229 0.012979 -0.013143 0.023940 0.014739 0.002635 -0.006430 -0.001147 -0.002404 -0.016899 0.001227 0.015672 1.723094 1.435773 0.162738 -0.345873 1.568748 -0.283359 2.164761 -0.000067 64 H 3.593934 4.704866 5.411128 0.121365 0.978417 0.74030519E+01 0.72481560E+02 1.728191 1.666205 -1.202071 2.305403 0.993861 3.826414 11.297060 0.444848 1.406299 -0.680949 0.023878 0.021572 0.011432 0.034150 0.010010 0.001903 0.002780 -0.001824 0.022855 -0.013872 0.003529 0.010343 1.761446 1.779092 0.402839 0.144158 1.925828 0.241273 1.579419 -0.000047 65 H 2.191115 4.089198 5.771870 0.118251 1.076760 0.86073223E+01 0.87123694E+02 1.815001 1.776634 -1.232670 2.291648 0.993837 3.842687 11.370668 0.440026 1.375179 -0.687792 -0.024183 -0.002546 0.022913 0.033411 0.000005 -0.002052 -0.002939 0.017220 0.029045 -0.013822 0.003170 0.010652 1.828609 1.992525 -0.078423 -0.323470 1.584995 0.174681 1.908306 -0.000036 66 H 3.900864 2.175819 4.579969 0.093068 0.948566 0.72708044E+01 0.70759037E+02 1.668924 1.634607 -1.193110 2.296106 0.994622 3.899425 11.421125 0.456700 1.378084 -0.685450 0.012285 -0.022104 -0.028271 0.037931 -0.009014 -0.004637 -0.001508 -0.014514 0.012739 -0.014916 0.005371 0.009545 1.678791 1.551193 -0.100568 -0.146689 1.562765 0.174731 1.922416 -0.000040 67 H 3.472761 2.458859 7.324514 0.151005 0.901007 0.61232483E+01 0.56073168E+02 1.529336 1.435758 -0.886941 2.477377 0.999621 3.134617 8.400001 0.529811 1.262444 -0.713292 -0.008797 0.012601 0.015382 0.021744 -0.010235 -0.000790 -0.000539 -0.019559 0.014391 -0.016595 0.004833 0.011762 1.575932 1.233749 -0.117495 -0.182744 1.442485 0.356723 2.051561 -0.000072 68 H 4.159190 1.187851 6.610959 0.158073 0.964473 0.67351558E+01 0.62434731E+02 1.538783 1.461199 -0.886822 2.484322 0.999682 2.987374 7.755092 0.555809 1.188782 -0.732540 0.008056 -0.024676 -0.004086 0.026277 -0.006671 -0.003828 0.003104 -0.016576 0.013672 -0.013308 0.002156 0.011152 1.560471 1.405085 -0.262681 0.076159 1.935375 -0.090021 1.340954 -0.000106 69 C 1.191098 7.516189 9.440074 -0.176134 25.285435 0.41975961E+03 0.99307535E+04 7.775843 6.974721 -0.523870 1.821058 0.997684 30.577481 92.627896 0.595717 0.434595 -1.037160 0.063522 -0.003658 -0.000577 0.063629 -0.037013 -0.005516 -0.015942 0.000242 -0.100385 -0.043814 -0.010567 0.054381 8.265139 7.664504 -0.697861 -0.322190 9.319711 -1.687055 7.811201 -0.000034 70 C 1.685114 8.874932 8.936621 0.123981 21.585187 0.33847507E+03 0.76007526E+04 7.599738 6.823659 -0.634221 1.830555 0.997565 26.944529 79.951469 0.528734 0.515869 -0.992008 -0.036481 -0.006430 -0.051251 0.063237 -0.029600 -0.028174 -0.011080 0.010786 -0.053855 -0.047314 0.004047 0.043267 8.153374 8.040962 -0.542511 -0.904930 8.576630 -0.848098 7.842531 -0.000008 71 C 3.645200 7.845766 8.134532 -0.121019 24.950694 0.41797902E+03 0.98678327E+04 7.727688 6.988131 -0.512903 1.833475 0.997536 29.822588 89.939299 0.592161 0.438126 -1.036143 -0.074389 -0.005390 -0.004407 0.074714 -0.022989 0.000523 -0.025125 -0.019971 -0.158242 -0.059743 0.003994 0.055748 8.179464 8.879664 0.243780 -0.683340 8.158923 -0.816750 7.499805 -0.000054 72 C 3.022021 6.513726 8.435811 -0.118050 24.582206 0.40682460E+03 0.95387653E+04 7.643667 6.892039 -0.440811 1.857874 0.997905 29.614380 88.974786 0.596625 0.437844 -1.036419 -0.014433 0.057643 0.045717 0.074974 0.011355 -0.045523 -0.005522 0.006537 -0.019514 -0.046218 -0.002817 0.049034 8.119794 7.093644 0.391997 -1.113391 8.526189 -0.920993 8.739548 -0.000036 73 C 0.446079 9.833147 8.653841 -0.520670 28.409667 0.50373723E+03 0.12341291E+05 7.976512 7.311998 -0.147870 1.908194 0.996791 33.506135 99.756619 0.628131 0.398015 -1.071563 0.052828 -0.051881 0.013064 0.075188 -0.019680 0.004039 -0.015367 0.007040 -0.069342 -0.029805 -0.004760 0.034565 8.290067 9.929770 -1.069315 0.139647 7.361068 0.376030 7.579362 -0.000110 74 C 1.681786 5.371649 10.231592 -0.127673 26.999039 0.39483288E+03 0.92052629E+04 8.193337 6.801798 -0.584631 1.816590 0.997072 29.609161 89.233541 0.597885 0.439405 -1.033623 0.067883 0.013515 -0.041653 0.080782 0.019256 -0.022610 -0.037106 -0.042075 -0.018471 -0.037485 -0.022197 0.059682 9.057804 6.132416 -0.294609 -0.021730 13.074978 -2.917214 7.966017 -0.000049 75 C 2.295644 4.109033 9.947491 -0.014813 29.549809 0.37506123E+03 0.85376142E+04 8.454446 6.551748 0.238283 2.070574 0.999786 27.686616 79.517639 0.626943 0.429184 -1.051305 -0.019446 0.058558 0.022456 0.065662 -0.024059 -0.001315 -0.002349 -0.009254 -0.025273 -0.020798 -0.007940 0.028738 9.518373 5.678233 -0.573628 -1.964341 13.204733 -3.484874 9.672152 -0.000078 76 C 1.950099 3.169128 10.769401 -0.376132 33.779875 0.45968931E+03 0.11015617E+05 9.117651 7.157879 0.158333 1.994820 0.999180 32.434641 95.735881 0.611542 0.417961 -1.057757 -0.004818 0.003117 0.029228 0.029786 -0.017601 0.011322 0.016241 0.043524 -0.089516 -0.042529 -0.000794 0.043323 10.326340 6.026844 -0.137343 -1.708335 13.605197 -5.146611 11.346978 -0.000191 77 C 2.956108 10.110846 7.150089 -0.136769 26.340842 0.43346850E+03 0.10278626E+05 7.897078 7.050320 -0.398339 1.875376 0.995933 29.587892 88.065940 0.600672 0.430023 -1.045893 -0.001543 -0.038636 0.065660 0.076199 0.019040 -0.009040 -0.039839 -0.085321 -0.061085 -0.038110 -0.036379 0.074489 8.351852 7.153527 1.234486 0.087588 8.716779 -0.218179 9.185250 -0.000039 78 C 3.605253 -4.315019 8.271957 -0.007711 29.794581 0.44864654E+03 0.10674879E+05 8.619247 7.305779 -0.033155 1.990289 0.998252 28.372916 83.170758 0.577015 0.446129 -1.041719 -0.038153 -0.019349 -0.035760 0.055757 -0.009466 0.008217 0.028575 0.004953 0.036148 -0.033746 0.001556 0.032190 9.186055 6.189728 1.981406 1.393525 12.971741 0.917741 8.396696 -0.000062 79 C 3.762379 -2.967720 8.182102 -0.368159 29.139444 0.42639436E+03 0.99201424E+04 7.901949 6.644939 0.780397 2.191446 0.999894 30.992138 87.021855 0.677950 0.388331 -1.089041 -0.017711 0.018333 0.011291 0.027880 0.001995 -0.003220 0.009291 0.019377 0.065925 -0.022929 -0.001279 0.024208 8.400849 5.197198 1.069109 0.735167 11.829822 -0.697134 8.175527 -0.000211 80 C 1.191098 12.046349 1.984741 -0.176134 25.285417 0.41975922E+03 0.99307451E+04 7.775858 6.974733 -0.523872 1.821057 0.997684 30.577454 92.627914 0.595715 0.434597 -1.037159 0.063521 0.001330 0.003456 0.063629 0.013728 0.034811 0.029654 0.023991 -0.029141 -0.043815 -0.010566 0.054380 8.265154 7.664510 0.069916 0.765463 9.649377 1.496741 7.481575 -0.000033 81 C 1.685114 10.930974 1.059762 0.123981 21.585109 0.33847366E+03 0.76007162E+04 7.599737 6.823659 -0.634225 1.830555 0.997565 26.944458 79.951342 0.528732 0.515871 -0.992007 -0.036482 -0.041169 0.031193 0.063236 -0.009600 0.039721 0.014864 0.017340 -0.034191 -0.047313 0.004047 0.043266 8.153370 8.040955 -0.512419 0.922293 8.760515 0.741932 7.658641 -0.000008 82 C 3.645200 10.750928 2.352090 -0.121022 24.950981 0.41798704E+03 0.98680948E+04 7.727866 6.988306 -0.513003 1.833443 0.997534 29.822909 89.941357 0.592138 0.438139 -1.036133 -0.074389 -0.001124 0.006873 0.074714 0.011950 0.019648 0.051143 0.025096 -0.023031 -0.059737 0.003991 0.055746 8.179642 8.879864 -0.713635 0.130537 8.372067 0.693860 7.286994 -0.000054 83 C 3.022021 11.677863 3.355032 -0.118051 24.582178 0.40682419E+03 0.95387514E+04 7.643654 6.892030 -0.440798 1.857878 0.997905 29.614339 88.974587 0.596626 0.437843 -1.036419 -0.014432 0.010771 -0.072778 0.074973 -0.045102 0.012927 0.005570 0.006619 -0.019265 -0.046217 -0.002818 0.049035 8.119773 7.093621 -1.160198 0.217220 9.483750 0.368104 7.781947 -0.000036 84 C 0.446079 10.206973 0.371313 -0.520672 28.409703 0.50373801E+03 0.12341318E+05 7.976529 7.312011 -0.147874 1.908192 0.996791 33.506168 99.756824 0.628129 0.398016 -1.071563 0.052828 0.037255 0.038398 0.075188 0.013338 0.015023 0.021172 0.017095 -0.039180 -0.029805 -0.004759 0.034564 8.290083 9.929779 0.655594 0.856235 7.199158 -0.282533 7.741313 -0.000109 85 C 1.681786 -1.454106 3.446208 -0.127672 26.998828 0.39482903E+03 0.92051604E+04 8.193340 6.801800 -0.584626 1.816592 0.997072 29.609040 89.233424 0.597880 0.439410 -1.033620 0.067883 -0.042830 0.009122 0.080782 -0.029209 -0.005370 0.031662 -0.051507 -0.046764 -0.037486 -0.022196 0.059682 9.057805 6.132415 0.128489 0.266008 11.769625 3.670853 9.271373 -0.000048 86 C 2.295644 -1.068837 4.681716 -0.014814 29.549921 0.37506286E+03 0.85376680E+04 8.454496 6.551783 0.238277 2.070572 0.999786 27.686672 79.518102 0.626938 0.429187 -1.051302 -0.019446 -0.009831 -0.061940 0.065661 0.010890 0.021494 0.008649 0.001655 0.007472 -0.020800 -0.007938 0.028738 9.518430 5.678265 -1.414366 1.478960 13.573366 3.272097 9.303660 -0.000078 87 C 1.950099 0.112911 5.084743 -0.376134 33.780063 0.45969280E+03 0.11015716E+05 9.117657 7.157882 0.158332 1.994820 0.999180 32.434809 95.736306 0.611545 0.417958 -1.057760 -0.004818 0.023754 -0.017314 0.029786 0.018604 0.009582 0.001836 0.074835 0.004422 -0.042528 -0.000793 0.043321 10.326348 6.026850 -1.410800 0.973107 16.368656 3.551135 8.583537 -0.000191 88 C 2.956108 8.765836 0.882694 -0.136771 26.341030 0.43347236E+03 0.10278739E+05 7.897141 7.050382 -0.398323 1.875380 0.995933 29.587916 88.066056 0.600665 0.430026 -1.045891 -0.001542 0.076181 0.000630 0.076199 -0.017350 -0.011966 0.051618 -0.064920 0.000128 -0.038112 -0.036378 0.074489 8.351914 7.153564 -0.541349 -1.112965 9.257170 -0.093711 8.645009 -0.000039 89 C 3.605253 1.692134 12.814927 -0.007711 29.794608 0.44864711E+03 0.10674898E+05 8.619252 7.305783 -0.033172 1.990283 0.998252 28.372967 83.170980 0.577015 0.446128 -1.041719 -0.038154 -0.021295 0.034636 0.055757 0.011851 0.004089 -0.023186 0.014287 0.064149 -0.033746 0.001557 0.032189 9.186057 6.189753 0.216122 -2.412724 8.745683 1.522198 12.622735 -0.000063 90 C 3.762379 0.940668 11.693059 -0.368162 29.139538 0.42639650E+03 0.99202046E+04 7.901977 6.644968 0.780384 2.191441 0.999894 30.992173 87.022011 0.677947 0.388332 -1.089040 -0.017712 0.000611 -0.021523 0.027881 -0.003787 -0.000118 -0.023114 -0.004563 -0.005905 -0.022930 -0.001277 0.024208 8.400877 5.197221 0.102097 -1.293463 9.692870 1.930943 10.312539 -0.000211 91 C 1.191098 3.324762 1.789174 -0.176134 25.285274 0.41975606E+03 0.99306615E+04 7.775862 6.974732 -0.523883 1.821054 0.997684 30.577432 92.628110 0.595711 0.434600 -1.037156 0.063522 0.002328 -0.002880 0.063629 0.023284 -0.029296 -0.013711 0.051600 0.053696 -0.043814 -0.010567 0.054382 8.265162 7.664512 0.627950 -0.443278 6.727309 0.190323 10.403665 -0.000034 92 C 1.685114 3.081393 3.217606 0.123981 21.585113 0.33847371E+03 0.76007172E+04 7.599735 6.823656 -0.634223 1.830555 0.997565 26.944462 79.951336 0.528732 0.515870 -0.992007 -0.036482 0.047599 0.020057 0.063236 0.039200 -0.011547 -0.003784 0.036531 0.023384 -0.047314 0.004047 0.043267 8.153370 8.040941 1.054931 -0.017361 7.291570 0.106176 9.127599 -0.000008 93 C 3.645200 4.290606 2.727367 -0.121017 24.950415 0.41797325E+03 0.98676513E+04 7.727612 6.988073 -0.512819 1.833504 0.997536 29.822208 89.937619 0.592165 0.438125 -1.036145 -0.074390 0.006514 -0.002464 0.074715 0.011042 -0.020171 -0.026017 0.068606 0.107519 -0.059734 0.003990 0.055744 8.179371 8.879554 0.469849 0.552765 6.957150 0.122940 8.701410 -0.000054 94 C 3.022021 4.695711 1.423147 -0.118050 24.582218 0.40682490E+03 0.95387750E+04 7.643675 6.892048 -0.440815 1.857872 0.997905 29.614392 88.974868 0.596624 0.437845 -1.036418 -0.014433 -0.068414 0.027062 0.074974 0.033748 0.032597 -0.000046 0.016183 0.009438 -0.046219 -0.002818 0.049037 8.119797 7.093648 0.768219 0.896154 7.888607 0.552854 9.377136 -0.000036 95 C 0.446079 2.847180 4.188835 -0.520670 28.409701 0.50373827E+03 0.12341323E+05 7.976521 7.312007 -0.147875 1.908192 0.996791 33.506155 99.756695 0.628130 0.398015 -1.071563 0.052828 0.014626 -0.051463 0.075188 0.006341 -0.019063 -0.005805 0.043710 0.040672 -0.029804 -0.004760 0.034564 8.290072 9.929766 0.413719 -0.995875 7.850448 -0.093484 7.090003 -0.000110 96 C 1.681786 -3.917543 12.750178 -0.127672 26.998967 0.39483163E+03 0.92052275E+04 8.193330 6.801792 -0.584629 1.816591 0.997072 29.609116 89.233414 0.597885 0.439406 -1.033623 0.067883 0.029315 0.032531 0.080782 0.009953 0.027982 0.005444 0.012764 0.146051 -0.037485 -0.022198 0.059683 9.057797 6.132411 0.166124 -0.244276 6.716870 -0.753645 14.324109 -0.000048 97 C 2.295644 -3.040196 11.798771 -0.014812 29.549661 0.37505912E+03 0.85375543E+04 8.454420 6.551730 0.238294 2.070577 0.999786 27.686526 79.517329 0.626944 0.429184 -1.051305 -0.019447 -0.048726 0.039484 0.065661 0.013168 -0.020178 -0.006301 0.005725 0.019670 -0.020798 -0.007939 0.028737 9.518342 5.678222 1.987983 0.485392 7.537297 0.212783 15.339508 -0.000079 98 C 1.950099 -3.282039 10.573834 -0.376136 33.779992 0.45969194E+03 0.11015701E+05 9.117707 7.157929 0.158343 1.994823 0.999180 32.434616 95.736036 0.611536 0.417964 -1.057755 -0.004818 -0.026872 -0.011914 0.029787 -0.001005 -0.020904 -0.018077 0.046706 -0.079974 -0.042529 -0.000795 0.043323 10.326405 6.026877 1.548129 0.735240 7.454476 1.595504 17.497863 -0.000191 99 C 2.956108 4.010618 5.181205 -0.136772 26.340889 0.43346914E+03 0.10278641E+05 7.897080 7.050322 -0.398307 1.875385 0.995933 29.587875 88.065774 0.600672 0.430022 -1.045894 -0.001543 -0.037545 -0.066289 0.076199 -0.001691 0.021009 -0.011779 0.004080 0.207126 -0.038110 -0.036380 0.074489 8.351853 7.153529 -0.693111 1.025305 8.879188 0.311976 9.022843 -0.000039 100 C 3.605253 2.622885 5.341094 -0.007710 29.794674 0.44864874E+03 0.10674939E+05 8.619238 7.305777 -0.033169 1.990284 0.998252 28.373004 83.170920 0.577018 0.446126 -1.041721 -0.038154 0.040643 0.001125 0.055757 -0.002384 -0.012306 -0.005389 -0.035207 -0.084331 -0.033746 0.001556 0.032190 9.186038 6.189731 -2.197531 1.019178 10.335230 -2.439886 11.033153 -0.000064 101 C 3.762379 2.027052 6.552817 -0.368164 29.139567 0.42639751E+03 0.99202291E+04 7.901960 6.644960 0.780394 2.191443 0.999894 30.992245 87.022077 0.677950 0.388330 -1.089042 -0.017711 -0.018945 0.010232 0.027880 0.001793 0.003340 0.013823 -0.020656 -0.054180 -0.022931 -0.001278 0.024208 8.400853 5.197209 -1.171216 0.558303 8.485365 -1.233789 11.519986 -0.000211 102 Br 4.747349 5.486467 12.385075 -0.345482 210.159263 0.77623293E+04 0.34542132E+06 22.117905 22.400564 1.715048 2.066024 0.999741 101.197101 305.694744 0.567795 0.242414 -1.323122 0.043560 -0.079540 -0.068367 0.113570 -0.030457 -0.003151 0.027265 0.023594 -0.068354 -0.044726 -0.004266 0.048993 21.940841 24.554529 -1.164080 0.304036 21.910130 -2.082083 19.357866 -0.000253 103 Br 6.582865 6.022946 6.092574 -0.374155 209.284719 0.75878112E+04 0.33604285E+06 22.156771 22.216421 1.810338 2.088685 0.999616 101.871169 307.897020 0.566976 0.243929 -1.319877 -0.063033 -0.093139 0.047403 0.122045 0.017534 0.005213 -0.016949 -0.011721 -0.092504 -0.038126 0.002355 0.035771 22.412475 24.326129 1.067695 0.161756 19.512178 2.419265 23.399118 -0.000245 104 Br 4.747349 0.353456 2.270031 -0.345481 210.159479 0.77623384E+04 0.34542184E+06 22.117930 22.400585 1.715042 2.066023 0.999741 101.197066 305.694744 0.567795 0.242414 -1.323122 0.043560 -0.019442 0.103068 0.113572 0.012493 0.027954 -0.003943 0.063989 0.052827 -0.044721 -0.004272 0.048993 21.940866 24.554564 0.845347 0.856111 21.799057 2.146207 19.468976 -0.000253 105 Br 6.582865 9.893951 4.951678 -0.374151 209.291163 0.75881289E+04 0.33606064E+06 22.157380 22.217031 1.810209 2.088652 0.999616 101.871693 307.900930 0.566963 0.243932 -1.319872 -0.063039 0.087608 0.056937 0.122028 -0.004251 -0.017783 0.031082 0.012687 -0.019292 -0.038164 0.002370 0.035793 22.413101 24.326763 -0.393811 -1.005815 20.332989 -2.893288 22.579553 -0.000245 106 Br 4.747349 -5.839923 11.772871 -0.345480 210.159291 0.77623307E+04 0.34542141E+06 22.117915 22.400572 1.715030 2.066020 0.999741 101.197068 305.694705 0.567795 0.242414 -1.323122 0.043559 0.098981 -0.034699 0.113572 0.017959 -0.024798 -0.023325 0.016765 -0.088841 -0.044727 -0.004266 0.048993 21.940853 24.554540 0.318741 -1.160149 18.192782 -0.064147 23.075236 -0.000253 107 Br 6.582865 6.970404 2.169737 -0.374145 209.281321 0.75876704E+04 0.33603461E+06 22.156497 22.216218 1.810614 2.088757 0.999615 101.870426 307.892550 0.566980 0.243929 -1.319879 -0.063036 0.005524 -0.104306 0.121999 -0.013269 0.012595 -0.014074 0.042007 0.069017 -0.038133 0.002326 0.035807 22.412138 24.325501 -0.673851 0.844141 24.522629 0.473391 18.388284 -0.000245 108 Br 1.475391 0.000000 0.000000 -0.355431 279.994407 0.10158873E+05 0.48141800E+06 27.210490 25.546000 1.301391 1.958124 0.998538 102.857034 316.102756 0.536535 0.240897 -1.330990 -0.033005 0.000000 0.000001 0.033005 0.000000 0.000000 0.000000 -0.035295 0.035296 -0.023530 0.011765 0.011765 29.681252 46.924732 0.000008 -0.000007 21.059495 -0.000003 21.059529 -0.000067 109 Br 3.261039 7.629100 4.404751 -0.368736 283.124760 0.10438147E+05 0.49807279E+06 27.273726 25.862449 1.214769 1.931563 0.998687 103.705635 319.926369 0.534182 0.240296 -1.331674 0.068144 -0.000003 -0.000033 0.068144 0.000004 0.000041 0.000007 -0.034226 0.034024 -0.022783 0.011341 0.011443 29.487526 42.160747 0.000037 -0.000070 23.150441 0.000379 23.151390 -0.000066 110 N 2.306962 6.664019 9.740031 -0.056557 27.707340 0.41806484E+03 0.96291963E+04 8.279051 7.076870 -0.265447 1.964791 0.997847 25.904720 71.175463 0.591956 0.449231 -1.055469 -0.096529 -0.047122 -0.099915 0.146702 -0.040732 -0.079619 -0.056521 -0.054817 -0.049596 -0.126652 0.052436 0.074216 9.253350 7.319746 0.027703 -0.940012 10.146754 -3.213578 10.293550 0.000010 111 N 2.504036 8.744474 7.753969 -0.094770 24.529086 0.38264566E+03 0.86677762E+04 8.248077 7.311926 -0.327510 1.940589 0.996921 26.502083 73.514924 0.516056 0.523960 -1.010095 0.073497 0.055304 0.076442 0.119598 -0.044124 -0.056297 -0.072283 -0.031877 -0.130300 -0.124471 0.042481 0.081990 8.981571 7.967707 -0.302447 -1.000846 9.376255 -1.814576 9.600751 0.000007 112 N 2.306962 12.732205 2.572764 -0.056557 27.707333 0.41806508E+03 0.96292007E+04 8.279040 7.076863 -0.265445 1.964791 0.997847 25.904699 71.175347 0.591958 0.449230 -1.055469 -0.096528 -0.062968 0.090767 0.146701 -0.048586 0.075085 0.050866 -0.064608 -0.078978 -0.126652 0.052437 0.074215 9.253332 7.319728 -0.827914 0.446011 13.039850 1.543234 7.400418 0.000010 113 N 2.504036 9.971997 1.764068 -0.094763 24.529220 0.38264739E+03 0.86678078E+04 8.247967 7.311827 -0.327423 1.940622 0.996922 26.501751 73.513485 0.516073 0.523943 -1.010105 0.073494 0.038545 -0.086111 0.119592 -0.026692 0.066360 0.071247 -0.033661 -0.135638 -0.124464 0.042480 0.081984 8.981442 7.967586 -0.715479 0.762330 11.115910 0.810116 7.860829 0.000008 114 N 2.306962 3.491076 0.901194 -0.056557 27.707338 0.41806526E+03 0.96292104E+04 8.279057 7.076879 -0.265450 1.964790 0.997847 25.904746 71.175599 0.591955 0.449232 -1.055468 -0.096529 0.110090 0.009149 0.146702 0.089319 0.004534 0.005655 0.033287 0.214714 -0.126652 0.052437 0.074216 9.253354 7.319749 0.800213 0.493984 7.473807 1.670337 12.966505 0.000011 115 N 2.504036 4.170829 3.695953 -0.094763 24.529094 0.38264557E+03 0.86677642E+04 8.248011 7.311870 -0.327465 1.940608 0.996922 26.501837 73.513942 0.516065 0.523952 -1.010100 0.073495 -0.093848 0.009674 0.119593 0.070815 -0.010065 0.001030 0.091530 0.239930 -0.124465 0.042479 0.081985 8.981493 7.967624 1.017951 0.238498 7.973055 1.004510 11.003799 0.000008 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.006613 The total net atomic charge of the unit cell is 0.000003 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= 9199 The rms potential error without charges in kcal/mol is= 1.82534 The rms potential error with partial charges in kcal/mol is= 0.64093 The RRMSE value at monopole order= 0.35113 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.63443 The RRMSE value at monopole order with cloud penetration is= 0.34757 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.28628 The RRMSE value at dipole order= 0.15684 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.28949 The RRMSE value at dipole order with cloud penetration= 0.15859 ****************************************************** 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.