112 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.209000 0.000000 0.000000 }, { 0.000000 13.636000 0.000000 }, { 0.000000 -0.386480 14.118711 }] Zn 9.339908 4.475330 4.613006 0.618066 Zn 5.063970 3.945663 9.242391 0.615310 Zn 4.235408 2.149430 2.446349 0.618066 Zn 10.168470 2.292617 11.935676 0.615310 Zn 0.869092 8.774190 9.505705 0.618066 Zn 5.145030 9.303857 4.876320 0.615310 Zn 5.973592 11.100090 11.672362 0.618066 Zn 0.040530 10.956903 2.183035 0.615310 H 0.907580 3.404876 6.726154 0.077894 H 7.191220 3.057384 11.450275 0.076285 H 7.213679 4.109162 6.751568 0.103160 H 3.290361 7.125484 4.109957 0.074940 H 7.233076 2.481440 3.348958 0.079584 H 7.164676 7.035788 4.945784 0.109379 H 6.012080 3.219884 0.333202 0.077894 H 2.086720 3.180896 9.727792 0.076285 H 2.109179 2.515598 0.307788 0.103160 H 8.394861 13.135276 2.949399 0.074940 H 2.128576 4.143320 3.710397 0.079584 H 2.060176 13.224972 2.113571 0.109379 H 9.301420 9.844644 7.392557 0.077894 H 3.017780 10.192136 2.668436 0.076285 H 2.995321 9.140358 7.367143 0.103160 H 6.918639 6.124036 10.008754 0.074940 H 2.975923 10.768080 10.769753 0.079584 H 3.044324 6.213732 9.172927 0.109379 H 4.196920 10.029636 13.785509 0.077895 H 8.122280 10.068624 4.390919 0.076285 H 8.099821 10.733922 13.810923 0.103160 H 1.814139 0.114244 11.169312 0.074940 H 8.080423 9.106200 10.408314 0.079584 H 8.148824 0.024548 12.005140 0.109379 C 0.096985 3.430894 7.220309 0.216823 C 9.200351 3.160079 9.143277 0.298086 C 7.636332 3.147041 10.615859 0.227264 C 7.985480 3.520441 8.531937 0.074131 C 8.009981 3.854074 7.203366 0.045717 C 4.101976 6.631939 4.107133 0.210641 C 5.217820 4.744783 3.706162 0.293589 C 6.782860 3.295862 3.535325 0.227411 C 6.422482 5.316037 4.157960 0.068133 C 6.383688 6.612764 4.608347 0.044046 C 5.201485 2.807386 13.957758 0.216823 C 4.095851 3.078201 12.034789 0.298086 C 2.531832 3.091239 10.562208 0.227264 C 2.880980 2.717839 12.646129 0.074131 C 2.905481 2.384206 13.974700 0.045717 C 9.206476 -0.007179 2.952222 0.210641 C 0.113320 1.879977 3.353194 0.293589 C 1.678360 3.328898 3.524030 0.227411 C 1.317982 1.308723 2.901395 0.068133 C 1.279188 0.011996 2.451008 0.044046 C 10.112014 9.818626 6.898402 0.216823 C 1.008649 10.089441 4.975434 0.298086 C 2.572668 10.102479 3.502852 0.227264 C 2.223520 9.729079 5.586774 0.074131 C 2.199019 9.395446 6.915345 0.045717 C 6.107024 6.617581 10.011578 0.210641 C 4.991180 8.504737 10.412549 0.293589 C 3.426140 9.953658 10.583386 0.227411 C 3.786518 7.933483 9.960751 0.068133 C 3.825312 6.636756 9.510364 0.044046 C 5.007514 10.442134 0.160953 0.216823 C 6.113149 10.171319 2.083922 0.298086 C 7.677168 10.158281 3.556503 0.227264 C 7.328020 10.531681 1.472582 0.074131 C 7.303519 10.865314 0.144011 0.045717 C 1.002524 13.256699 11.166489 0.210641 C 10.095680 11.369543 10.765517 0.293589 C 8.530640 9.920622 10.594681 0.227411 C 8.891018 11.940797 11.217316 0.068133 C 8.929812 13.237524 11.667703 0.044046 Br 0.071463 6.628783 4.566132 -0.504339 Br 4.174766 3.505440 7.117242 -0.496390 Br 5.175963 -0.004023 2.493223 -0.504340 Br 9.279266 2.732840 14.060824 -0.496390 Br 10.137537 6.620737 9.552579 -0.504339 Br 6.034234 9.744080 7.001469 -0.496390 Br 5.033037 13.253543 11.625488 -0.504339 Br 0.929734 10.516680 0.057887 -0.496390 N 9.185037 3.813294 6.551082 -0.248749 N 0.158239 3.088875 8.506523 -0.317793 N 8.973711 2.932653 10.477495 -0.351843 N 6.994186 3.491240 9.499069 -0.311247 N 5.212715 7.267281 4.558932 -0.251998 N 4.045827 5.381496 3.659570 -0.315537 N 5.460794 3.458899 3.308014 -0.349026 N 7.416838 4.363245 4.045011 -0.313537 N 4.080537 2.811466 0.508274 -0.248749 N 5.262739 3.149405 12.671543 -0.317793 N 3.869211 3.305627 10.700571 -0.351843 N 1.889686 2.747040 11.678998 -0.311247 N 0.108215 12.993479 2.500424 -0.251998 N 9.150327 1.243264 3.399786 -0.315537 N 0.356294 3.165861 3.751342 -0.349026 N 2.312339 2.261515 3.014345 -0.313537 N 1.023963 9.436226 7.567629 -0.248749 N 10.050760 10.160645 5.612188 -0.317793 N 1.235289 10.316867 3.641216 -0.351843 N 3.214814 9.758280 4.619642 -0.311247 N 4.996285 5.982239 9.559779 -0.251998 N 6.163173 7.868024 10.459141 -0.315537 N 4.748206 9.790621 10.810697 -0.349026 N 2.792161 8.886275 10.073700 -0.313537 N 6.128463 10.438054 13.610437 -0.248749 N 4.946260 10.100115 1.447168 -0.317793 N 6.339789 9.943893 3.418140 -0.351843 N 8.319314 10.502480 2.439713 -0.311247 N 10.100785 0.256041 11.618287 -0.251998 N 1.058673 12.006256 10.718925 -0.315537 N 9.852706 10.083659 10.367369 -0.349026 N 7.896661 10.988005 11.104366 -0.313537 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Zn 9.339908 4.475330 4.613006 0.618066 115.875498 0.24215998E+04 0.82390512E+05 19.287354 16.038992 0.444964 1.946443 0.996613 52.876869 150.452868 0.451906 0.398367 -1.142295 0.004157 0.005186 -0.028783 0.029540 0.004181 0.010664 0.029412 -0.011835 -0.048805 -0.035513 0.000907 0.034606 22.167819 24.881141 -3.559996 -1.607897 19.564605 1.595261 22.057711 0.000005 2 Zn 5.063970 3.945663 9.242391 0.615310 114.169805 0.24180445E+04 0.82247140E+05 19.112602 16.037574 0.445225 1.946056 0.996655 52.946619 150.677489 0.451445 0.398882 -1.141818 -0.003057 -0.030532 0.000417 0.030687 -0.000928 0.014494 -0.006414 0.041117 0.051677 -0.030070 0.000232 0.029837 21.834923 24.683900 -0.305521 -4.415675 20.882258 -1.363555 19.938612 0.000004 3 Zn 4.235408 2.149430 2.446349 0.618066 115.875497 0.24215995E+04 0.82390500E+05 19.287354 16.038991 0.444964 1.946443 0.996613 52.876871 150.452878 0.451906 0.398367 -1.142295 0.004157 -0.005186 0.028783 0.029540 -0.004181 -0.010664 0.029412 -0.011835 -0.048805 -0.035513 0.000907 0.034606 22.167819 24.881137 3.559989 1.607890 19.564598 1.595257 22.057722 0.000005 4 Zn 10.168470 2.292617 11.935676 0.615310 114.169808 0.24180451E+04 0.82247164E+05 19.112603 16.037576 0.445225 1.946056 0.996655 52.946623 150.677509 0.451445 0.398882 -1.141818 -0.003057 0.030532 -0.000417 0.030687 0.000928 -0.014494 -0.006414 0.041117 0.051677 -0.030070 0.000232 0.029837 21.834922 24.683900 0.305525 4.415668 20.882255 -1.363548 19.938613 0.000004 5 Zn 0.869092 8.774190 9.505705 0.618066 115.875502 0.24215994E+04 0.82390494E+05 19.287354 16.038991 0.444964 1.946443 0.996613 52.876870 150.452872 0.451906 0.398367 -1.142295 -0.004157 -0.005186 0.028783 0.029540 0.004181 0.010664 0.029412 -0.011835 -0.048805 -0.035513 0.000907 0.034606 22.167820 24.881151 -3.559996 -1.607892 19.564603 1.595261 22.057707 0.000005 6 Zn 5.145030 9.303857 4.876320 0.615310 114.169817 0.24180449E+04 0.82247156E+05 19.112603 16.037576 0.445225 1.946056 0.996655 52.946622 150.677505 0.451445 0.398882 -1.141818 0.003057 0.030532 -0.000417 0.030687 -0.000928 0.014494 -0.006414 0.041117 0.051677 -0.030070 0.000232 0.029837 21.834925 24.683902 -0.305521 -4.415674 20.882260 -1.363555 19.938613 0.000004 7 Zn 5.973592 11.100090 11.672362 0.618066 115.875491 0.24215993E+04 0.82390493E+05 19.287353 16.038990 0.444964 1.946443 0.996613 52.876870 150.452871 0.451906 0.398367 -1.142295 -0.004157 0.005186 -0.028783 0.029540 -0.004181 -0.010664 0.029412 -0.011836 -0.048805 -0.035513 0.000907 0.034606 22.167818 24.881139 3.559990 1.607890 19.564597 1.595257 22.057719 0.000005 8 Zn 0.040530 10.956903 2.183035 0.615310 114.169791 0.24180447E+04 0.82247146E+05 19.112600 16.037574 0.445225 1.946056 0.996655 52.946620 150.677491 0.451445 0.398882 -1.141818 0.003057 -0.030532 0.000417 0.030687 0.000928 -0.014494 -0.006414 0.041117 0.051677 -0.030070 0.000232 0.029837 21.834919 24.683896 0.305525 4.415666 20.882252 -1.363548 19.938609 0.000004 9 H 0.907580 3.404876 6.726154 0.077894 1.344575 0.98288267E+01 0.10246067E+03 2.068541 1.871374 -1.293975 2.251646 0.992975 4.017690 11.918613 0.439744 1.336136 -0.695353 0.049361 -0.004306 -0.025338 0.055651 -0.005815 -0.008601 -0.001830 0.017008 0.009918 -0.013279 -0.001068 0.014347 2.162989 2.659481 -0.040096 -0.652034 1.541495 0.027582 2.287992 0.000008 10 H 7.191220 3.057384 11.450275 0.076285 1.429109 0.10103964E+02 0.10634859E+03 2.152660 1.893117 -1.439555 2.154420 0.994541 4.317130 12.984150 0.437494 1.330131 -0.694237 -0.015936 -0.007057 0.041288 0.044816 0.001268 0.009920 -0.007488 -0.003429 0.017921 -0.012974 -0.001230 0.014204 2.301062 2.335226 0.051266 -0.870290 1.672614 -0.233587 2.895345 0.000003 11 H 7.213679 4.109162 6.751568 0.103160 1.198455 0.88208691E+01 0.90257955E+02 1.969168 1.811764 -1.498256 2.160029 0.992136 4.099823 12.386516 0.428952 1.395478 -0.682058 -0.035355 0.011486 -0.017815 0.041222 -0.004313 0.001961 -0.001092 0.003283 0.003843 -0.005263 0.000025 0.005237 2.046042 2.381539 -0.317962 0.550325 1.576829 -0.242926 2.179758 0.000002 12 H 3.290361 7.125484 4.109957 0.074940 1.363396 0.98751555E+01 0.10322759E+03 2.097117 1.880875 -1.402576 2.196150 0.992706 4.098933 12.239352 0.436161 1.343405 -0.693315 -0.049621 0.021760 -0.003235 0.054279 -0.008048 0.005758 0.003193 0.012965 -0.018309 -0.012350 -0.001805 0.014155 2.214986 2.723122 -0.764055 -0.065572 2.378670 0.088125 1.543166 0.000005 13 H 7.233076 2.481440 3.348958 0.079584 1.420559 0.99550836E+01 0.10438600E+03 2.146324 1.880794 -1.441365 2.157421 0.994591 4.268151 12.809616 0.438369 1.332504 -0.693977 0.016212 -0.040245 -0.012118 0.045048 0.009637 -0.002325 0.007161 -0.008316 0.003137 -0.013549 0.001297 0.012251 2.304128 2.356844 -0.893465 -0.146355 2.848194 0.347286 1.707345 0.000002 14 H 7.164676 7.035788 4.945784 0.109379 1.245329 0.93887146E+01 0.97292956E+02 2.003328 1.859072 -1.492352 2.171657 0.991606 4.020297 12.106987 0.428167 1.380441 -0.685915 0.035524 0.017646 0.015921 0.042742 0.001423 0.006496 0.000066 -0.005326 -0.021230 -0.010741 0.003837 0.006904 2.059015 2.411314 0.445598 0.359109 2.064469 0.185022 1.701261 0.000006 15 H 6.012080 3.219884 0.333202 0.077894 1.344574 0.98288208E+01 0.10246060E+03 2.068540 1.871374 -1.293975 2.251646 0.992975 4.017689 11.918611 0.439744 1.336137 -0.695353 0.049361 0.004306 0.025338 0.055651 0.005815 0.008601 -0.001830 0.017008 0.009918 -0.013279 -0.001068 0.014347 2.162989 2.659480 0.040096 0.652034 1.541495 0.027582 2.287991 0.000008 16 H 2.086720 3.180896 9.727792 0.076285 1.429109 0.10103964E+02 0.10634859E+03 2.152660 1.893117 -1.439555 2.154420 0.994541 4.317130 12.984150 0.437494 1.330131 -0.694237 -0.015936 0.007057 -0.041288 0.044816 -0.001268 -0.009920 -0.007488 -0.003429 0.017922 -0.012974 -0.001230 0.014204 2.301062 2.335226 -0.051266 0.870290 1.672614 -0.233587 2.895345 0.000003 17 H 2.109179 2.515598 0.307788 0.103160 1.198455 0.88208708E+01 0.90257980E+02 1.969169 1.811764 -1.498256 2.160029 0.992136 4.099823 12.386518 0.428952 1.395479 -0.682058 -0.035354 -0.011486 0.017815 0.041222 0.004313 -0.001961 -0.001092 0.003283 0.003843 -0.005263 0.000025 0.005238 2.046043 2.381539 0.317962 -0.550325 1.576829 -0.242926 2.179760 0.000002 18 H 8.394861 13.135276 2.949399 0.074940 1.363395 0.98751483E+01 0.10322751E+03 2.097117 1.880874 -1.402575 2.196150 0.992706 4.098932 12.239350 0.436161 1.343406 -0.693315 -0.049621 -0.021760 0.003235 0.054279 0.008048 -0.005758 0.003193 0.012965 -0.018309 -0.012350 -0.001805 0.014155 2.214985 2.723121 0.764054 0.065571 2.378669 0.088124 1.543166 0.000005 19 H 2.128576 4.143320 3.710397 0.079584 1.420558 0.99550809E+01 0.10438597E+03 2.146324 1.880794 -1.441366 2.157421 0.994591 4.268151 12.809619 0.438369 1.332505 -0.693977 0.016212 0.040245 0.012118 0.045048 -0.009637 0.002325 0.007161 -0.008316 0.003137 -0.013549 0.001297 0.012251 2.304128 2.356844 0.893465 0.146355 2.848194 0.347286 1.707345 0.000002 20 H 2.060176 13.224972 2.113571 0.109379 1.245329 0.93887146E+01 0.97292960E+02 2.003328 1.859073 -1.492353 2.171657 0.991606 4.020297 12.106989 0.428167 1.380441 -0.685915 0.035524 -0.017646 -0.015921 0.042742 -0.001423 -0.006496 0.000066 -0.005326 -0.021231 -0.010741 0.003837 0.006904 2.059015 2.411315 -0.445598 -0.359109 2.064470 0.185023 1.701261 0.000006 21 H 9.301420 9.844644 7.392557 0.077894 1.344574 0.98288132E+01 0.10246050E+03 2.068540 1.871373 -1.293975 2.251646 0.992975 4.017689 11.918611 0.439744 1.336137 -0.695353 -0.049361 0.004306 0.025338 0.055651 -0.005815 -0.008601 -0.001830 0.017008 0.009918 -0.013279 -0.001068 0.014347 2.162988 2.659479 -0.040096 -0.652034 1.541494 0.027582 2.287991 0.000008 22 H 3.017780 10.192136 2.668436 0.076285 1.429110 0.10103966E+02 0.10634861E+03 2.152660 1.893117 -1.439554 2.154420 0.994541 4.317130 12.984148 0.437494 1.330130 -0.694237 0.015936 0.007057 -0.041288 0.044816 0.001268 0.009920 -0.007488 -0.003429 0.017921 -0.012974 -0.001230 0.014204 2.301061 2.335226 0.051266 -0.870290 1.672614 -0.233587 2.895345 0.000003 23 H 2.995321 9.140358 7.367143 0.103160 1.198455 0.88208674E+01 0.90257937E+02 1.969169 1.811764 -1.498257 2.160029 0.992136 4.099823 12.386518 0.428952 1.395479 -0.682058 0.035355 -0.011486 0.017815 0.041222 -0.004313 0.001961 -0.001092 0.003283 0.003843 -0.005263 0.000025 0.005237 2.046042 2.381540 -0.317962 0.550325 1.576829 -0.242926 2.179759 0.000002 24 H 6.918639 6.124036 10.008754 0.074940 1.363396 0.98751555E+01 0.10322759E+03 2.097117 1.880875 -1.402576 2.196150 0.992706 4.098933 12.239352 0.436161 1.343405 -0.693315 0.049621 -0.021760 0.003235 0.054279 -0.008048 0.005758 0.003193 0.012965 -0.018309 -0.012350 -0.001805 0.014155 2.214986 2.723122 -0.764055 -0.065572 2.378670 0.088125 1.543166 0.000005 25 H 2.975923 10.768080 10.769753 0.079584 1.420558 0.99550808E+01 0.10438597E+03 2.146324 1.880794 -1.441365 2.157422 0.994591 4.268150 12.809615 0.438369 1.332505 -0.693977 -0.016212 0.040245 0.012118 0.045048 0.009637 -0.002325 0.007161 -0.008316 0.003137 -0.013549 0.001297 0.012251 2.304128 2.356846 -0.893466 -0.146355 2.848194 0.347286 1.707345 0.000002 26 H 3.044324 6.213732 9.172927 0.109379 1.245329 0.93887145E+01 0.97292956E+02 2.003328 1.859072 -1.492352 2.171657 0.991606 4.020297 12.106987 0.428167 1.380441 -0.685915 -0.035524 -0.017646 -0.015921 0.042742 0.001423 0.006496 0.000066 -0.005326 -0.021231 -0.010741 0.003837 0.006904 2.059015 2.411314 0.445598 0.359109 2.064469 0.185022 1.701261 0.000006 27 H 4.196920 10.029636 13.785509 0.077895 1.344573 0.98288125E+01 0.10246049E+03 2.068539 1.871373 -1.293975 2.251646 0.992975 4.017689 11.918613 0.439744 1.336137 -0.695353 -0.049361 -0.004306 -0.025338 0.055651 0.005815 0.008601 -0.001830 0.017008 0.009918 -0.013279 -0.001068 0.014347 2.162988 2.659478 0.040096 0.652034 1.541494 0.027582 2.287991 0.000008 28 H 8.122280 10.068624 4.390919 0.076285 1.429110 0.10103970E+02 0.10634865E+03 2.152661 1.893117 -1.439555 2.154420 0.994541 4.317131 12.984153 0.437494 1.330130 -0.694237 0.015936 -0.007057 0.041288 0.044816 -0.001268 -0.009920 -0.007488 -0.003429 0.017921 -0.012974 -0.001230 0.014204 2.301062 2.335227 -0.051266 0.870290 1.672614 -0.233587 2.895346 0.000003 29 H 8.099821 10.733922 13.810923 0.103160 1.198455 0.88208726E+01 0.90257998E+02 1.969169 1.811764 -1.498256 2.160029 0.992136 4.099823 12.386516 0.428952 1.395478 -0.682058 0.035355 0.011487 -0.017815 0.041222 0.004313 -0.001961 -0.001092 0.003283 0.003843 -0.005263 0.000025 0.005238 2.046042 2.381539 0.317962 -0.550325 1.576829 -0.242926 2.179759 0.000002 30 H 1.814139 0.114244 11.169312 0.074940 1.363395 0.98751532E+01 0.10322757E+03 2.097118 1.880875 -1.402576 2.196149 0.992706 4.098933 12.239355 0.436161 1.343406 -0.693315 0.049621 0.021760 -0.003235 0.054279 0.008048 -0.005758 0.003193 0.012965 -0.018309 -0.012350 -0.001804 0.014155 2.214986 2.723122 0.764055 0.065571 2.378670 0.088124 1.543167 0.000005 31 H 8.080423 9.106200 10.408314 0.079584 1.420558 0.99550823E+01 0.10438599E+03 2.146324 1.880794 -1.441365 2.157421 0.994591 4.268150 12.809615 0.438369 1.332505 -0.693977 -0.016212 -0.040245 -0.012118 0.045048 -0.009637 0.002325 0.007161 -0.008316 0.003137 -0.013549 0.001297 0.012251 2.304128 2.356846 0.893466 0.146355 2.848194 0.347286 1.707345 0.000002 32 H 8.148824 0.024548 12.005140 0.109379 1.245329 0.93887146E+01 0.97292956E+02 2.003328 1.859072 -1.492352 2.171657 0.991606 4.020297 12.106987 0.428167 1.380441 -0.685915 -0.035524 0.017646 0.015921 0.042742 -0.001423 -0.006496 0.000066 -0.005326 -0.021231 -0.010741 0.003837 0.006904 2.059015 2.411314 -0.445598 -0.359109 2.064469 0.185022 1.701261 0.000006 33 C 0.096985 3.430894 7.220309 0.216823 26.531449 0.32078058E+03 0.70675278E+04 8.028176 6.181723 -0.152813 1.975008 0.998596 25.875231 74.667574 0.622307 0.446727 -1.034142 -0.040518 0.005598 0.023741 0.047294 0.015613 -0.012176 0.038786 -0.063216 -0.147029 -0.066402 -0.004081 0.070484 9.005515 9.780301 -0.875064 -0.710924 4.695061 -1.429312 12.541183 0.000015 34 C 9.200351 3.160079 9.143277 0.298086 28.664528 0.32695631E+03 0.72096894E+04 8.487395 6.268931 -0.047117 2.015296 0.999476 24.775611 70.614340 0.616241 0.450742 -1.035886 0.056253 -0.012918 0.052206 0.077825 0.023851 -0.004194 0.012664 -0.080992 -0.032433 -0.043335 -0.010982 0.054317 9.842027 11.651430 -0.688000 -2.752192 5.135310 -1.959999 12.739341 0.000006 35 C 7.636332 3.147041 10.615859 0.227264 27.079399 0.31620282E+03 0.69583931E+04 8.230032 6.161909 -0.034463 2.012803 0.999373 25.898627 75.279681 0.618112 0.450294 -1.029609 0.030702 0.004150 -0.041075 0.051448 0.017981 0.001621 0.020095 -0.093706 -0.096245 -0.037314 -0.032847 0.070161 9.471241 11.415427 -1.200670 -2.156920 5.468655 -1.997102 11.529640 0.000004 36 C 7.985480 3.520441 8.531937 0.074131 34.893702 0.38402190E+03 0.87564068E+04 9.427163 6.624103 0.126360 2.058445 0.999732 26.339569 74.679152 0.626912 0.428479 -1.056173 -0.088541 0.007774 0.032003 0.094467 0.005043 -0.016985 0.004603 -0.011857 -0.016166 -0.022805 0.009999 0.012806 11.416756 10.598238 -0.801571 -2.557703 5.560519 -2.692246 18.091510 0.000004 37 C 8.009981 3.854074 7.203366 0.045717 30.630047 0.36473057E+03 0.82674138E+04 8.712603 6.508868 0.048375 2.026532 0.999147 27.217148 78.708819 0.620353 0.435582 -1.044543 0.045897 0.000129 -0.036373 0.058562 0.006268 0.000208 0.032776 -0.081178 -0.157135 -0.060839 -0.014776 0.075615 10.043581 10.312199 -1.054815 -0.798930 5.028578 -1.981359 14.789968 0.000006 38 C 4.101976 6.631939 4.107133 0.210641 26.162184 0.31515212E+03 0.69054934E+04 7.923407 6.095014 0.003209 2.025998 0.999268 25.676558 73.634216 0.632370 0.442039 -1.037979 0.037486 -0.024760 0.003199 0.045039 -0.008243 -0.018231 -0.042311 0.041650 0.160901 -0.066309 -0.005368 0.071676 8.923381 9.738000 -1.424759 0.409826 12.263533 2.020396 4.768610 0.000011 39 C 5.217820 4.744783 3.706162 0.293589 29.172730 0.33304016E+03 0.73841627E+04 8.602380 6.335277 -0.094828 1.995825 0.999494 25.060421 71.824784 0.611274 0.451924 -1.034311 -0.053956 -0.049285 -0.022806 0.076553 -0.002336 -0.025620 -0.019698 -0.030526 0.089098 -0.041713 -0.004428 0.046142 10.017838 11.772266 -3.055257 0.515669 12.634661 2.641866 5.646589 0.000006 40 C 6.782860 3.295862 3.535325 0.227411 27.240965 0.31479823E+03 0.69202180E+04 8.263916 6.145115 -0.015224 2.018989 0.999414 25.872766 75.180684 0.619383 0.449841 -1.029803 -0.030475 0.041403 0.010807 0.052533 0.006728 -0.020383 -0.033634 -0.006551 0.173656 -0.037682 -0.036392 0.074075 9.573102 11.536653 -2.521713 1.058746 11.187588 2.550100 5.995066 0.000002 41 C 6.422482 5.316037 4.157960 0.068133 34.692563 0.38839075E+03 0.88835127E+04 9.379687 6.655265 0.094103 2.045337 0.999731 26.533473 75.412304 0.626177 0.427655 -1.056395 0.089556 -0.030130 0.002161 0.094513 -0.016109 -0.001163 -0.005663 -0.000105 0.017676 -0.019965 0.005509 0.014456 11.290200 10.457719 -2.913988 0.711896 17.329020 3.333378 6.083861 0.000005 42 C 6.383688 6.612764 4.608347 0.044046 30.253363 0.36933101E+03 0.84082081E+04 8.667284 6.576344 -0.023803 2.003209 0.998393 27.433869 79.825522 0.612680 0.439121 -1.041162 -0.044957 0.035849 0.001574 0.057522 0.001152 -0.011207 -0.041038 0.035142 0.165577 -0.059958 -0.011352 0.071310 9.876405 10.197157 -1.644256 1.040907 14.028612 1.944048 5.403447 0.000011 43 C 5.201485 2.807386 13.957758 0.216823 26.531452 0.32078079E+03 0.70675333E+04 8.028176 6.181725 -0.152813 1.975008 0.998596 25.875229 74.667564 0.622307 0.446727 -1.034142 -0.040518 -0.005598 -0.023741 0.047294 -0.015613 0.012176 0.038786 -0.063216 -0.147029 -0.066402 -0.004081 0.070484 9.005515 9.780301 0.875064 0.710922 4.695062 -1.429311 12.541182 0.000015 44 C 4.095851 3.078201 12.034789 0.298086 28.664527 0.32695632E+03 0.72096897E+04 8.487395 6.268931 -0.047117 2.015295 0.999476 24.775612 70.614347 0.616241 0.450742 -1.035885 0.056253 0.012918 -0.052206 0.077825 -0.023851 0.004194 0.012664 -0.080992 -0.032433 -0.043335 -0.010982 0.054317 9.842027 11.651433 0.688001 2.752189 5.135311 -1.959999 12.739337 0.000006 45 C 2.531832 3.091239 10.562208 0.227264 27.079401 0.31620278E+03 0.69583921E+04 8.230033 6.161908 -0.034463 2.012803 0.999373 25.898627 75.279683 0.618112 0.450294 -1.029609 0.030702 -0.004150 0.041075 0.051448 -0.017981 -0.001621 0.020095 -0.093706 -0.096245 -0.037314 -0.032847 0.070161 9.471242 11.415428 1.200671 2.156918 5.468656 -1.997103 11.529642 0.000004 46 C 2.880980 2.717839 12.646129 0.074131 34.893704 0.38402177E+03 0.87564032E+04 9.427163 6.624102 0.126360 2.058445 0.999732 26.339572 74.679164 0.626912 0.428479 -1.056173 -0.088541 -0.007774 -0.032003 0.094467 -0.005043 0.016985 0.004603 -0.011857 -0.016166 -0.022805 0.009999 0.012806 11.416757 10.598240 0.801571 2.557703 5.560519 -2.692248 18.091511 0.000003 47 C 2.905481 2.384206 13.974700 0.045717 30.630073 0.36473089E+03 0.82674227E+04 8.712608 6.508871 0.048375 2.026532 0.999147 27.217149 78.708823 0.620352 0.435582 -1.044543 0.045897 -0.000129 0.036373 0.058562 -0.006268 -0.000208 0.032776 -0.081178 -0.157135 -0.060839 -0.014776 0.075615 10.043588 10.312197 1.054814 0.798933 5.028581 -1.981362 14.789988 0.000006 48 C 9.206476 -0.007179 2.952222 0.210641 26.162182 0.31515211E+03 0.69054931E+04 7.923407 6.095014 0.003209 2.025998 0.999268 25.676556 73.634210 0.632370 0.442039 -1.037979 0.037486 0.024760 -0.003200 0.045039 0.008243 0.018231 -0.042311 0.041650 0.160901 -0.066309 -0.005368 0.071676 8.923380 9.738002 1.424757 -0.409828 12.263528 2.020396 4.768611 0.000011 49 C 0.113320 1.879977 3.353194 0.293589 29.172730 0.33304021E+03 0.73841641E+04 8.602380 6.335277 -0.094828 1.995825 0.999494 25.060421 71.824785 0.611274 0.451924 -1.034311 -0.053956 0.049285 0.022806 0.076553 0.002336 0.025620 -0.019698 -0.030526 0.089098 -0.041713 -0.004428 0.046142 10.017838 11.772263 3.055256 -0.515670 12.634661 2.641867 5.646590 0.000006 50 C 1.678360 3.328898 3.524030 0.227411 27.240971 0.31479834E+03 0.69202211E+04 8.263918 6.145117 -0.015224 2.018989 0.999414 25.872769 75.180697 0.619383 0.449841 -1.029803 -0.030475 -0.041403 -0.010807 0.052533 -0.006727 0.020383 -0.033634 -0.006551 0.173655 -0.037682 -0.036392 0.074075 9.573104 11.536659 2.521709 -1.058751 11.187586 2.550097 5.995066 0.000002 51 C 1.317982 1.308723 2.901395 0.068133 34.692573 0.38839103E+03 0.88835205E+04 9.379690 6.655268 0.094103 2.045337 0.999731 26.533473 75.412307 0.626177 0.427655 -1.056395 0.089556 0.030130 -0.002161 0.094513 0.016109 0.001163 -0.005663 -0.000105 0.017676 -0.019965 0.005509 0.014456 11.290202 10.457722 2.913988 -0.711897 17.329021 3.333380 6.083865 0.000005 52 C 1.279188 0.011996 2.451008 0.044046 30.253362 0.36933104E+03 0.84082089E+04 8.667283 6.576344 -0.023803 2.003209 0.998393 27.433870 79.825525 0.612680 0.439121 -1.041162 -0.044957 -0.035849 -0.001574 0.057522 -0.001152 0.011207 -0.041038 0.035142 0.165577 -0.059958 -0.011352 0.071310 9.876404 10.197158 1.644256 -1.040909 14.028607 1.944047 5.403448 0.000011 53 C 10.112014 9.818626 6.898402 0.216823 26.531436 0.32078051E+03 0.70675259E+04 8.028173 6.181722 -0.152812 1.975008 0.998596 25.875230 74.667570 0.622307 0.446727 -1.034142 0.040518 -0.005598 -0.023741 0.047294 0.015613 -0.012176 0.038786 -0.063216 -0.147029 -0.066402 -0.004081 0.070484 9.005512 9.780297 -0.875063 -0.710924 4.695060 -1.429310 12.541177 0.000015 54 C 1.008649 10.089441 4.975434 0.298086 28.664537 0.32695655E+03 0.72096957E+04 8.487397 6.268933 -0.047117 2.015296 0.999476 24.775612 70.614346 0.616241 0.450742 -1.035886 -0.056253 0.012918 -0.052206 0.077825 0.023851 -0.004194 0.012664 -0.080992 -0.032433 -0.043335 -0.010982 0.054317 9.842029 11.651436 -0.688001 -2.752190 5.135312 -1.960000 12.739341 0.000006 55 C 2.572668 10.102479 3.502852 0.227264 27.079396 0.31620275E+03 0.69583912E+04 8.230032 6.161908 -0.034463 2.012804 0.999373 25.898624 75.279669 0.618112 0.450294 -1.029609 -0.030702 -0.004150 0.041075 0.051448 0.017981 0.001621 0.020095 -0.093706 -0.096245 -0.037314 -0.032847 0.070161 9.471240 11.415426 -1.200670 -2.156920 5.468655 -1.997102 11.529640 0.000004 56 C 2.223520 9.729079 5.586774 0.074131 34.893708 0.38402194E+03 0.87564079E+04 9.427163 6.624103 0.126360 2.058445 0.999732 26.339571 74.679158 0.626912 0.428479 -1.056173 0.088541 -0.007774 -0.032003 0.094467 0.005043 -0.016985 0.004603 -0.011857 -0.016166 -0.022805 0.009999 0.012806 11.416757 10.598237 -0.801571 -2.557702 5.560520 -2.692248 18.091514 0.000004 57 C 2.199019 9.395446 6.915345 0.045717 30.630045 0.36473052E+03 0.82674124E+04 8.712602 6.508867 0.048375 2.026532 0.999147 27.217146 78.708812 0.620353 0.435582 -1.044543 -0.045897 -0.000129 0.036373 0.058562 0.006268 0.000208 0.032776 -0.081178 -0.157135 -0.060839 -0.014776 0.075615 10.043581 10.312196 -1.054815 -0.798930 5.028578 -1.981359 14.789969 0.000006 58 C 6.107024 6.617581 10.011578 0.210641 26.162180 0.31515207E+03 0.69054917E+04 7.923406 6.095013 0.003209 2.025998 0.999268 25.676555 73.634203 0.632370 0.442039 -1.037979 -0.037486 0.024760 -0.003200 0.045039 -0.008243 -0.018231 -0.042311 0.041650 0.160901 -0.066309 -0.005368 0.071676 8.923380 9.737999 -1.424759 0.409826 12.263531 2.020396 4.768610 0.000011 59 C 4.991180 8.504737 10.412549 0.293589 29.172732 0.33304016E+03 0.73841628E+04 8.602381 6.335277 -0.094828 1.995825 0.999494 25.060421 71.824785 0.611274 0.451924 -1.034311 0.053956 0.049285 0.022806 0.076553 -0.002336 -0.025620 -0.019698 -0.030526 0.089098 -0.041713 -0.004428 0.046142 10.017839 11.772267 -3.055257 0.515669 12.634662 2.641866 5.646589 0.000006 60 C 3.426140 9.953658 10.583386 0.227411 27.240982 0.31479850E+03 0.69202253E+04 8.263920 6.145118 -0.015224 2.018989 0.999414 25.872767 75.180689 0.619383 0.449841 -1.029803 0.030475 -0.041403 -0.010807 0.052533 0.006727 -0.020383 -0.033634 -0.006551 0.173655 -0.037682 -0.036392 0.074075 9.573107 11.536668 -2.521715 1.058748 11.187585 2.550098 5.995068 0.000002 61 C 3.786518 7.933483 9.960751 0.068133 34.692570 0.38839097E+03 0.88835190E+04 9.379689 6.655268 0.094102 2.045337 0.999731 26.533475 75.412316 0.626177 0.427655 -1.056395 -0.089556 0.030130 -0.002161 0.094513 -0.016109 -0.001163 -0.005663 -0.000105 0.017676 -0.019965 0.005509 0.014456 11.290202 10.457726 -2.913988 0.711897 17.329019 3.333377 6.083862 0.000005 62 C 3.825312 6.636756 9.510364 0.044046 30.253366 0.36933111E+03 0.84082113E+04 8.667285 6.576346 -0.023803 2.003209 0.998393 27.433874 79.825546 0.612680 0.439121 -1.041162 0.044957 -0.035849 -0.001574 0.057522 0.001152 -0.011207 -0.041038 0.035142 0.165577 -0.059958 -0.011352 0.071310 9.876407 10.197159 -1.644257 1.040907 14.028613 1.944047 5.403448 0.000011 63 C 5.007514 10.442134 0.160953 0.216823 26.531446 0.32078079E+03 0.70675335E+04 8.028175 6.181725 -0.152812 1.975008 0.998596 25.875232 74.667575 0.622307 0.446727 -1.034142 0.040518 0.005598 0.023741 0.047294 -0.015613 0.012176 0.038786 -0.063216 -0.147029 -0.066402 -0.004081 0.070484 9.005513 9.780298 0.875063 0.710922 4.695062 -1.429310 12.541179 0.000015 64 C 6.113149 10.171319 2.083922 0.298086 28.664534 0.32695652E+03 0.72096950E+04 8.487396 6.268933 -0.047117 2.015296 0.999476 24.775611 70.614341 0.616241 0.450742 -1.035886 -0.056253 -0.012918 0.052206 0.077825 -0.023851 0.004194 0.012664 -0.080992 -0.032433 -0.043335 -0.010982 0.054317 9.842028 11.651437 0.688001 2.752187 5.135312 -1.960000 12.739335 0.000006 65 C 7.677168 10.158281 3.556503 0.227264 27.079402 0.31620277E+03 0.69583919E+04 8.230033 6.161908 -0.034463 2.012803 0.999373 25.898627 75.279680 0.618112 0.450294 -1.029609 -0.030702 0.004150 -0.041075 0.051448 -0.017981 -0.001621 0.020095 -0.093706 -0.096245 -0.037314 -0.032847 0.070161 9.471242 11.415429 1.200671 2.156918 5.468656 -1.997103 11.529643 0.000004 66 C 7.328020 10.531681 1.472582 0.074131 34.893701 0.38402170E+03 0.87564011E+04 9.427162 6.624101 0.126360 2.058445 0.999732 26.339569 74.679151 0.626912 0.428479 -1.056173 0.088541 0.007774 0.032003 0.094467 -0.005043 0.016985 0.004603 -0.011857 -0.016166 -0.022805 0.009999 0.012806 11.416756 10.598238 0.801571 2.557702 5.560519 -2.692248 18.091510 0.000004 67 C 7.303519 10.865314 0.144011 0.045717 30.630067 0.36473077E+03 0.82674192E+04 8.712607 6.508870 0.048375 2.026532 0.999147 27.217144 78.708804 0.620352 0.435582 -1.044543 -0.045897 0.000129 -0.036373 0.058562 -0.006268 -0.000208 0.032776 -0.081178 -0.157135 -0.060839 -0.014776 0.075615 10.043587 10.312194 1.054813 0.798934 5.028580 -1.981362 14.789988 0.000006 68 C 1.002524 13.256699 11.166489 0.210641 26.162185 0.31515216E+03 0.69054943E+04 7.923407 6.095014 0.003209 2.025998 0.999268 25.676559 73.634218 0.632370 0.442039 -1.037979 -0.037486 -0.024760 0.003200 0.045039 0.008243 0.018231 -0.042310 0.041650 0.160901 -0.066309 -0.005368 0.071676 8.923381 9.738002 1.424757 -0.409828 12.263529 2.020396 4.768611 0.000011 69 C 10.095680 11.369543 10.765517 0.293589 29.172731 0.33304022E+03 0.73841642E+04 8.602380 6.335277 -0.094828 1.995825 0.999494 25.060421 71.824783 0.611274 0.451924 -1.034311 0.053956 -0.049285 -0.022806 0.076553 0.002336 0.025620 -0.019698 -0.030526 0.089098 -0.041713 -0.004428 0.046142 10.017838 11.772264 3.055256 -0.515670 12.634661 2.641867 5.646590 0.000006 70 C 8.530640 9.920622 10.594681 0.227411 27.240979 0.31479843E+03 0.69202233E+04 8.263919 6.145117 -0.015223 2.018989 0.999414 25.872766 75.180683 0.619383 0.449841 -1.029803 0.030475 0.041403 0.010807 0.052533 -0.006727 0.020383 -0.033634 -0.006551 0.173656 -0.037682 -0.036392 0.074075 9.573106 11.536666 2.521713 -1.058751 11.187585 2.550096 5.995067 0.000002 71 C 8.891018 11.940797 11.217316 0.068133 34.692571 0.38839101E+03 0.88835199E+04 9.379689 6.655268 0.094103 2.045337 0.999731 26.533472 75.412302 0.626177 0.427655 -1.056395 -0.089556 -0.030130 0.002161 0.094513 0.016109 0.001163 -0.005663 -0.000105 0.017676 -0.019965 0.005509 0.014456 11.290202 10.457722 2.913989 -0.711897 17.329019 3.333380 6.083864 0.000005 72 C 8.929812 13.237524 11.667703 0.044046 30.253359 0.36933099E+03 0.84082077E+04 8.667283 6.576344 -0.023803 2.003209 0.998393 27.433868 79.825521 0.612680 0.439121 -1.041162 0.044957 0.035849 0.001574 0.057522 -0.001152 0.011207 -0.041038 0.035142 0.165577 -0.059958 -0.011352 0.071310 9.876405 10.197159 1.644256 -1.040909 14.028607 1.944046 5.403448 0.000011 73 Br 0.071463 6.628783 4.566132 -0.504339 232.489482 0.81705486E+04 0.36907829E+06 24.334149 23.492162 1.660869 2.031110 0.999772 106.193121 325.506409 0.535319 0.253295 -1.305832 0.098981 0.188626 -0.004331 0.213063 0.117270 -0.031290 0.010994 -0.249101 -0.600055 -0.208039 -0.063044 0.271083 24.947460 23.260278 6.757577 0.249448 35.039830 -0.028002 16.542272 0.000025 74 Br 4.174766 3.505440 7.117242 -0.496390 218.764147 0.76579280E+04 0.34063831E+06 23.302218 22.688693 1.759189 2.059159 0.999644 105.445716 321.582604 0.546242 0.252080 -1.306349 -0.098128 -0.060782 -0.196725 0.228089 0.042009 0.098873 0.058397 0.185577 0.704881 -0.222614 -0.055419 0.278033 23.638639 21.580386 1.736782 3.350826 16.525286 1.982890 32.810244 0.000036 75 Br 5.175963 -0.004023 2.493223 -0.504340 232.489509 0.81705494E+04 0.36907833E+06 24.334152 23.492164 1.660869 2.031110 0.999772 106.193122 325.506418 0.535319 0.253295 -1.305832 0.098982 -0.188626 0.004331 0.213063 -0.117270 0.031290 0.010994 -0.249101 -0.600055 -0.208039 -0.063044 0.271084 24.947463 23.260281 -6.757581 -0.249447 35.039836 -0.028003 16.542273 0.000025 76 Br 9.279266 2.732840 14.060824 -0.496390 218.764119 0.76579260E+04 0.34063820E+06 23.302216 22.688689 1.759189 2.059159 0.999644 105.445712 321.582586 0.546242 0.252080 -1.306349 -0.098129 0.060781 0.196726 0.228089 -0.042009 -0.098873 0.058397 0.185577 0.704882 -0.222614 -0.055420 0.278034 23.638636 21.580386 -1.736783 -3.350830 16.525284 1.982892 32.810238 0.000035 77 Br 10.137537 6.620737 9.552579 -0.504339 232.489478 0.81705484E+04 0.36907827E+06 24.334149 23.492162 1.660869 2.031110 0.999772 106.193118 325.506400 0.535319 0.253295 -1.305832 -0.098981 -0.188627 0.004331 0.213063 0.117270 -0.031290 0.010994 -0.249101 -0.600056 -0.208039 -0.063044 0.271084 24.947460 23.260280 6.757580 0.249449 35.039828 -0.028002 16.542272 0.000025 78 Br 6.034234 9.744080 7.001469 -0.496390 218.764174 0.76579292E+04 0.34063837E+06 23.302221 22.688695 1.759188 2.059159 0.999644 105.445719 321.582623 0.546242 0.252080 -1.306349 0.098128 0.060781 0.196726 0.228089 0.042009 0.098874 0.058397 0.185577 0.704882 -0.222614 -0.055420 0.278034 23.638641 21.580390 1.736783 3.350826 16.525288 1.982890 32.810246 0.000036 79 Br 5.033037 13.253543 11.625488 -0.504339 232.489456 0.81705473E+04 0.36907821E+06 24.334147 23.492160 1.660869 2.031110 0.999772 106.193115 325.506382 0.535319 0.253295 -1.305832 -0.098981 0.188626 -0.004330 0.213063 -0.117270 0.031290 0.010994 -0.249100 -0.600055 -0.208039 -0.063044 0.271083 24.947459 23.260278 -6.757579 -0.249447 35.039827 -0.028003 16.542271 0.000024 80 Br 0.929734 10.516680 0.057887 -0.496390 218.764128 0.76579265E+04 0.34063822E+06 23.302217 22.688690 1.759188 2.059159 0.999644 105.445713 321.582593 0.546242 0.252080 -1.306349 0.098128 -0.060781 -0.196726 0.228089 -0.042009 -0.098873 0.058397 0.185576 0.704882 -0.222614 -0.055420 0.278033 23.638637 21.580387 -1.736783 -3.350830 16.525285 1.982892 32.810239 0.000036 81 N 9.185037 3.813294 6.551082 -0.248749 37.585365 0.53442609E+03 0.13020381E+05 9.416876 7.511131 -0.106459 1.989359 0.998635 28.220255 78.394911 0.635061 0.395872 -1.095079 -0.029127 -0.020969 0.116070 0.121492 -0.010100 -0.000047 0.007282 0.052989 -0.154725 -0.052615 -0.001545 0.054160 10.655085 12.388373 -1.396812 -0.835752 5.480702 -1.489187 14.096181 0.000004 82 N 0.158239 3.088875 8.506523 -0.317793 38.445510 0.51355750E+03 0.12340990E+05 9.447917 7.307606 0.415344 2.151863 0.998295 28.310077 77.141700 0.653661 0.389935 -1.103409 -0.130439 0.058695 -0.058959 0.154711 0.066936 -0.077300 0.028997 -0.113550 0.188200 -0.150893 0.055576 0.095317 10.653563 11.202523 -0.335125 -1.775815 5.779834 -1.979316 14.978334 0.000007 83 N 8.973711 2.932653 10.477495 -0.351843 44.151809 0.58006766E+03 0.14413276E+05 10.445487 7.771054 0.021910 2.024429 0.997739 29.211589 81.736062 0.631407 0.390402 -1.099780 -0.040304 0.022057 -0.049784 0.067745 -0.001177 -0.046124 -0.004445 0.060480 -0.002371 -0.036566 -0.027112 0.063678 12.401113 14.305117 -2.783730 1.839262 7.909663 -3.945596 14.988558 0.000001 84 N 6.994186 3.491240 9.499069 -0.311247 41.790989 0.55381682E+03 0.13631600E+05 10.122076 7.651722 -0.029686 2.013218 0.996943 28.912411 81.079657 0.627685 0.396446 -1.093234 0.091481 -0.015475 -0.014521 0.093910 -0.005745 -0.027835 -0.019137 0.004550 0.169742 -0.044909 -0.023017 0.067926 11.892056 16.564115 -2.614662 -2.169122 6.951541 -1.599102 12.160512 0.000002 85 N 5.212715 7.267281 4.558932 -0.251998 36.862399 0.53326804E+03 0.12976041E+05 9.260169 7.478702 -0.063965 2.000603 0.998913 28.218735 78.163170 0.639987 0.393313 -1.097624 0.029991 -0.117189 -0.035990 0.126206 0.004135 0.012141 -0.027171 0.098158 -0.026606 -0.060073 0.004270 0.055803 10.396264 12.151241 -1.689252 0.961614 13.648707 1.073082 5.388843 0.000004 86 N 4.045827 5.381496 3.659570 -0.315537 38.512422 0.51130652E+03 0.12273686E+05 9.465352 7.294731 0.421056 2.155189 0.998276 28.256694 76.960432 0.653799 0.390273 -1.103146 0.126361 0.058737 0.060728 0.152003 -0.070661 -0.078831 -0.027275 -0.148488 0.042091 -0.151475 0.055672 0.095803 10.716332 11.170499 -2.087028 0.093617 14.955343 2.680858 6.023154 0.000004 87 N 5.460794 3.458899 3.308014 -0.349026 44.851525 0.58018895E+03 0.14442783E+05 10.610485 7.810270 -0.067726 1.996063 0.997231 29.342380 82.657651 0.624066 0.394270 -1.095118 0.041661 0.042722 0.029056 0.066370 -0.044674 -0.005962 0.003375 0.036334 -0.080735 -0.034808 -0.027397 0.062206 12.700371 14.725775 1.389065 3.269968 14.318136 4.637835 9.057204 0.000001 88 N 7.416838 4.363245 4.045011 -0.313537 42.175741 0.56129076E+03 0.13861052E+05 10.186829 7.706124 -0.055521 2.003810 0.996898 29.019295 81.496194 0.625147 0.396749 -1.093095 -0.090974 0.015664 -0.014147 0.093390 -0.028924 0.006293 0.028006 -0.084227 -0.067814 -0.049415 -0.019856 0.069271 11.974721 16.407009 -2.565547 2.778029 11.829244 1.975733 7.687909 0.000003 89 N 4.080537 2.811466 0.508274 -0.248749 37.585365 0.53442618E+03 0.13020384E+05 9.416876 7.511131 -0.106459 1.989359 0.998635 28.220255 78.394910 0.635061 0.395872 -1.095079 -0.029127 0.020969 -0.116070 0.121492 0.010100 0.000047 0.007282 0.052989 -0.154725 -0.052615 -0.001545 0.054160 10.655085 12.388367 1.396811 0.835754 5.480702 -1.489188 14.096186 0.000004 90 N 5.262739 3.149405 12.671543 -0.317793 38.445519 0.51355780E+03 0.12340999E+05 9.447918 7.307608 0.415345 2.151863 0.998295 28.310076 77.141694 0.653661 0.389935 -1.103409 -0.130439 -0.058695 0.058959 0.154711 -0.066936 0.077300 0.028997 -0.113550 0.188200 -0.150893 0.055576 0.095317 10.653565 11.202527 0.335125 1.775814 5.779834 -1.979315 14.978332 0.000007 91 N 3.869211 3.305627 10.700571 -0.351843 44.151811 0.58006765E+03 0.14413276E+05 10.445487 7.771054 0.021910 2.024429 0.997739 29.211592 81.736075 0.631407 0.390402 -1.099780 -0.040304 -0.022057 0.049784 0.067745 0.001177 0.046124 -0.004445 0.060480 -0.002371 -0.036566 -0.027112 0.063678 12.401114 14.305121 2.783734 -1.839271 7.909665 -3.945598 14.988555 0.000001 92 N 1.889686 2.747040 11.678998 -0.311247 41.790987 0.55381663E+03 0.13631595E+05 10.122076 7.651721 -0.029687 2.013218 0.996943 28.912413 81.079664 0.627685 0.396446 -1.093234 0.091481 0.015475 0.014521 0.093910 0.005745 0.027835 -0.019137 0.004549 0.169742 -0.044909 -0.023017 0.067926 11.892056 16.564116 2.614661 2.169121 6.951540 -1.599102 12.160511 0.000002 93 N 0.108215 12.993479 2.500424 -0.251998 36.862392 0.53326784E+03 0.12976034E+05 9.260167 7.478701 -0.063964 2.000603 0.998913 28.218732 78.163158 0.639987 0.393313 -1.097624 0.029991 0.117189 0.035990 0.126206 -0.004135 -0.012141 -0.027171 0.098158 -0.026606 -0.060073 0.004270 0.055803 10.396262 12.151243 1.689250 -0.961616 13.648702 1.073080 5.388842 0.000004 94 N 9.150327 1.243264 3.399786 -0.315537 38.512421 0.51130663E+03 0.12273689E+05 9.465352 7.294732 0.421056 2.155189 0.998276 28.256693 76.960430 0.653798 0.390273 -1.103146 0.126361 -0.058737 -0.060728 0.152003 0.070661 0.078831 -0.027275 -0.148488 0.042090 -0.151475 0.055672 0.095803 10.716332 11.170499 2.087027 -0.093618 14.955341 2.680860 6.023156 0.000003 95 N 0.356294 3.165861 3.751342 -0.349026 44.851537 0.58018904E+03 0.14442786E+05 10.610487 7.810270 -0.067725 1.996063 0.997231 29.342382 82.657657 0.624066 0.394270 -1.095118 0.041661 -0.042722 -0.029056 0.066370 0.044674 0.005962 0.003375 0.036334 -0.080735 -0.034808 -0.027397 0.062206 12.700374 14.725778 -1.389066 -3.269972 14.318137 4.637836 9.057206 0.000001 96 N 2.312339 2.261515 3.014345 -0.313537 42.175755 0.56129114E+03 0.13861064E+05 10.186831 7.706127 -0.055522 2.003809 0.996898 29.019298 81.496204 0.625147 0.396749 -1.093096 -0.090974 -0.015664 0.014147 0.093390 0.028924 -0.006293 0.028006 -0.084227 -0.067814 -0.049415 -0.019856 0.069271 11.974723 16.407019 2.565542 -2.778031 11.829239 1.975732 7.687910 0.000003 97 N 1.023963 9.436226 7.567629 -0.248749 37.585375 0.53442638E+03 0.13020390E+05 9.416878 7.511133 -0.106459 1.989359 0.998635 28.220254 78.394906 0.635061 0.395872 -1.095079 0.029127 0.020969 -0.116070 0.121492 -0.010100 -0.000047 0.007282 0.052989 -0.154725 -0.052615 -0.001545 0.054160 10.655087 12.388377 -1.396811 -0.835754 5.480703 -1.489186 14.096182 0.000004 98 N 10.050760 10.160645 5.612188 -0.317793 38.445519 0.51355785E+03 0.12341000E+05 9.447919 7.307609 0.415344 2.151863 0.998295 28.310077 77.141702 0.653661 0.389935 -1.103409 0.130439 -0.058695 0.058959 0.154711 0.066936 -0.077300 0.028997 -0.113550 0.188200 -0.150893 0.055576 0.095317 10.653565 11.202527 -0.335125 -1.775810 5.779835 -1.979316 14.978334 0.000008 99 N 1.235289 10.316867 3.641216 -0.351843 44.151805 0.58006767E+03 0.14413276E+05 10.445486 7.771054 0.021911 2.024429 0.997739 29.211590 81.736062 0.631407 0.390402 -1.099780 0.040304 -0.022057 0.049784 0.067745 -0.001177 -0.046124 -0.004445 0.060480 -0.002371 -0.036566 -0.027112 0.063678 12.401111 14.305117 -2.783730 1.839262 7.909663 -3.945595 14.988553 0.000001 100 N 3.214814 9.758280 4.619642 -0.311247 41.790991 0.55381684E+03 0.13631601E+05 10.122076 7.651722 -0.029686 2.013218 0.996943 28.912412 81.079658 0.627685 0.396446 -1.093234 -0.091481 0.015475 0.014521 0.093910 -0.005745 -0.027835 -0.019137 0.004549 0.169742 -0.044909 -0.023017 0.067926 11.892056 16.564114 -2.614662 -2.169121 6.951541 -1.599102 12.160513 0.000002 101 N 4.996285 5.982239 9.559779 -0.251998 36.862397 0.53326801E+03 0.12976040E+05 9.260169 7.478702 -0.063964 2.000603 0.998913 28.218734 78.163168 0.639987 0.393313 -1.097624 -0.029991 0.117189 0.035990 0.126206 0.004135 0.012141 -0.027171 0.098158 -0.026606 -0.060073 0.004270 0.055803 10.396264 12.151242 -1.689252 0.961614 13.648706 1.073081 5.388843 0.000004 102 N 6.163173 7.868024 10.459141 -0.315537 38.512413 0.51130635E+03 0.12273681E+05 9.465351 7.294730 0.421056 2.155189 0.998276 28.256689 76.960414 0.653799 0.390273 -1.103146 -0.126361 -0.058737 -0.060728 0.152003 -0.070661 -0.078831 -0.027275 -0.148488 0.042091 -0.151475 0.055672 0.095803 10.716331 11.170499 -2.087027 0.093617 14.955340 2.680858 6.023153 0.000004 103 N 4.748206 9.790621 10.810697 -0.349026 44.851534 0.58018897E+03 0.14442784E+05 10.610487 7.810270 -0.067726 1.996063 0.997231 29.342381 82.657654 0.624066 0.394270 -1.095118 -0.041661 -0.042722 -0.029056 0.066370 -0.044674 -0.005962 0.003375 0.036334 -0.080735 -0.034808 -0.027397 0.062206 12.700374 14.725779 1.389065 3.269968 14.318137 4.637836 9.057204 0.000001 104 N 2.792161 8.886275 10.073700 -0.313537 42.175759 0.56129120E+03 0.13861066E+05 10.186832 7.706127 -0.055522 2.003809 0.996898 29.019297 81.496203 0.625147 0.396749 -1.093095 0.090974 -0.015664 0.014147 0.093390 -0.028924 0.006293 0.028006 -0.084227 -0.067814 -0.049415 -0.019856 0.069271 11.974725 16.407026 -2.565547 2.778033 11.829237 1.975729 7.687911 0.000003 105 N 6.128463 10.438054 13.610437 -0.248749 37.585369 0.53442635E+03 0.13020389E+05 9.416877 7.511133 -0.106458 1.989359 0.998635 28.220251 78.394893 0.635061 0.395872 -1.095079 0.029127 -0.020969 0.116070 0.121492 0.010100 0.000047 0.007282 0.052989 -0.154725 -0.052615 -0.001545 0.054160 10.655086 12.388371 1.396810 0.835756 5.480702 -1.489187 14.096184 0.000004 106 N 4.946260 10.100115 1.447168 -0.317793 38.445530 0.51355817E+03 0.12341010E+05 9.447921 7.307611 0.415344 2.151863 0.998295 28.310077 77.141699 0.653661 0.389935 -1.103409 0.130439 0.058695 -0.058959 0.154711 -0.066936 0.077300 0.028997 -0.113550 0.188200 -0.150893 0.055576 0.095317 10.653567 11.202531 0.335125 1.775810 5.779836 -1.979315 14.978332 0.000007 107 N 6.339789 9.943893 3.418140 -0.351843 44.151797 0.58006753E+03 0.14413272E+05 10.445485 7.771053 0.021911 2.024429 0.997739 29.211589 81.736060 0.631407 0.390402 -1.099780 0.040304 0.022057 -0.049784 0.067745 0.001177 0.046124 -0.004445 0.060480 -0.002371 -0.036566 -0.027112 0.063678 12.401110 14.305119 2.783733 -1.839270 7.909663 -3.945596 14.988548 0.000001 108 N 8.319314 10.502480 2.439713 -0.311247 41.790985 0.55381660E+03 0.13631593E+05 10.122075 7.651720 -0.029686 2.013218 0.996943 28.912412 81.079657 0.627685 0.396445 -1.093234 -0.091481 -0.015475 -0.014521 0.093910 0.005745 0.027835 -0.019137 0.004549 0.169742 -0.044909 -0.023017 0.067926 11.892055 16.564114 2.614661 2.169120 6.951539 -1.599102 12.160511 0.000002 109 N 10.100785 0.256041 11.618287 -0.251998 36.862393 0.53326784E+03 0.12976035E+05 9.260168 7.478701 -0.063964 2.000603 0.998913 28.218732 78.163161 0.639987 0.393313 -1.097624 -0.029991 -0.117189 -0.035990 0.126206 -0.004135 -0.012141 -0.027171 0.098158 -0.026606 -0.060073 0.004270 0.055803 10.396263 12.151244 1.689250 -0.961616 13.648703 1.073080 5.388842 0.000004 110 N 1.058673 12.006256 10.718925 -0.315537 38.512423 0.51130663E+03 0.12273689E+05 9.465352 7.294732 0.421056 2.155189 0.998276 28.256694 76.960431 0.653799 0.390273 -1.103146 -0.126361 0.058737 0.060728 0.152003 0.070661 0.078831 -0.027275 -0.148488 0.042090 -0.151475 0.055672 0.095803 10.716332 11.170499 2.087026 -0.093618 14.955342 2.680860 6.023155 0.000003 111 N 9.852706 10.083659 10.367369 -0.349026 44.851539 0.58018900E+03 0.14442785E+05 10.610487 7.810270 -0.067725 1.996063 0.997231 29.342381 82.657652 0.624066 0.394270 -1.095118 -0.041661 0.042722 0.029056 0.066370 0.044674 0.005962 0.003374 0.036334 -0.080735 -0.034808 -0.027397 0.062206 12.700374 14.725780 -1.389068 -3.269972 14.318137 4.637835 9.057206 0.000001 112 N 7.896661 10.988005 11.104366 -0.313537 42.175748 0.56129106E+03 0.13861061E+05 10.186830 7.706126 -0.055522 2.003810 0.996898 29.019296 81.496196 0.625147 0.396749 -1.093096 0.090974 0.015664 -0.014147 0.093390 0.028924 -0.006293 0.028006 -0.084227 -0.067814 -0.049415 -0.019856 0.069271 11.974722 16.407018 2.565543 -2.778030 11.829238 1.975732 7.687909 0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000765 The total net atomic charge of the unit cell is -0.000000 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 48772 The rms potential error without charges in kcal/mol is= 7.41576 The rms potential error with partial charges in kcal/mol is= 1.46988 The RRMSE value at monopole order= 0.19821 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.45106 The RRMSE value at monopole order with cloud penetration is= 0.19567 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.34991 The RRMSE value at dipole order= 0.18203 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.33317 The RRMSE value at dipole order with cloud penetration= 0.17978 ****************************************************** 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.