94 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.255300 0.000000 0.000000 }, { 0.000000 9.353700 0.000000 }, { -2.827120 -4.676919 12.751777 }] Cu -0.730056 -1.608863 4.904333 0.642966 Cu 2.530586 3.067971 7.847444 0.641407 Cu 7.158236 6.285644 7.847444 0.642965 Cu 3.897594 1.608810 4.904333 0.641409 H 7.109342 7.861305 2.304501 0.092929 H 6.173123 6.536175 0.620246 0.132192 H 6.909227 3.279204 2.980855 0.138895 H 7.822076 4.713492 4.588089 0.085912 H 2.645877 -0.291062 12.657159 0.113033 H 5.194893 3.320745 0.975256 0.133164 H 7.355491 2.258728 0.596018 0.097009 H 3.946488 3.184411 10.447276 0.093812 H 4.882707 1.859263 12.131531 0.132157 H 4.146603 -1.397683 9.770922 0.138697 H 3.233754 0.036622 8.163688 0.086524 H 8.409953 4.385856 0.094618 0.113674 H 5.860937 -1.356163 11.776521 0.133237 H 3.700339 -2.418184 12.155759 0.097779 H -0.681162 -3.184524 10.447276 0.092929 H 0.255057 -1.859394 12.131531 0.132192 H -0.481047 1.397577 9.770922 0.138895 H -1.393896 -0.036711 8.163688 0.085912 H 3.782303 4.967843 0.094618 0.113033 H 1.233287 1.356036 11.776521 0.133164 H -0.927311 2.418053 12.155759 0.097009 H 2.481692 1.492370 2.304501 0.093812 H 1.545473 2.817518 0.620246 0.132157 H 2.281577 6.074464 2.980855 0.138697 H 3.194426 4.640159 4.588089 0.086523 H -1.981773 0.290925 12.657159 0.113674 H 0.567243 6.032944 0.975256 0.133237 H 2.727841 7.094965 0.596018 0.097779 C 6.270219 0.991471 3.845936 0.539891 C 6.064626 0.060772 4.998697 0.146926 C 7.065820 6.911436 2.440690 0.088401 C 6.506370 6.139761 1.428199 -0.212635 C 6.451110 4.766637 1.639879 0.200216 C 6.939358 4.225986 2.823243 -0.180351 C 7.482402 5.086522 3.771976 0.083843 C 5.856928 3.863075 0.586582 -0.284147 C 4.785611 5.668294 8.905841 0.538667 C 4.991204 4.737607 7.753080 0.146321 C 3.990010 2.234543 10.311087 0.085193 C 4.549460 1.462857 11.323578 -0.210852 C 4.604720 0.089735 11.111898 0.199510 C 4.116472 -0.450902 9.928534 -0.178273 C 3.573428 0.409643 8.979801 0.081255 C 5.198902 -0.813838 12.165195 -0.285603 C 0.157961 3.685310 8.905841 0.539891 C 0.363554 4.616009 7.753080 0.146926 C -0.637640 -2.234655 10.311087 0.088401 C -0.078190 -1.462980 11.323578 -0.212634 C -0.022930 -0.089856 11.111898 0.200216 C -0.511178 0.450795 9.928534 -0.180351 C -1.054222 -0.409741 8.979801 0.083843 C 0.571252 0.813706 12.165195 -0.284147 C 1.642569 -0.991513 3.845936 0.538667 C 1.436976 -0.060826 4.998697 0.146322 C 2.438170 2.442238 2.440690 0.085193 C 1.878720 3.213924 1.428199 -0.210852 C 1.823460 4.587046 1.639879 0.199510 C 2.311708 5.127683 2.823243 -0.178272 C 2.854752 4.267138 3.771976 0.081255 C 1.229278 5.490619 0.586582 -0.285603 C 6.941475 2.993184 0.000000 -0.117462 C 2.313825 6.360516 0.000000 -0.117462 N 4.980266 0.196397 5.748501 -0.223587 N 5.052575 -0.748332 6.699784 -0.022872 N 6.173995 -1.431151 6.500856 -0.084933 N 6.807910 -0.935399 5.445009 -0.209479 N 7.551033 6.420360 3.596001 -0.201361 N 6.075564 4.873240 7.003276 -0.225113 N 6.003255 3.928521 6.051993 -0.019026 N 4.881835 3.245700 6.250921 -0.089007 N 4.247920 3.741440 7.306768 -0.206160 N 3.504797 1.743480 9.155776 -0.199100 N 1.447914 4.480384 7.003276 -0.223586 N 1.375605 5.425113 6.051993 -0.022871 N 0.254185 6.107932 6.250921 -0.084933 N -0.379730 5.612180 7.306768 -0.209479 N -1.122853 -1.743579 9.155776 -0.201361 N 0.352616 -0.196459 5.748501 -0.225113 N 0.424925 0.748260 6.699784 -0.019026 N 1.546345 1.431081 6.500856 -0.089006 N 2.180260 0.935341 5.445009 -0.206161 N 2.923383 2.933301 3.596001 -0.199101 O 7.310881 0.963414 3.193045 -0.513176 O 5.245184 1.730415 3.685264 -0.503872 O 3.744949 5.640229 9.558732 -0.511664 O 5.810646 -2.946465 9.066513 -0.504940 O -0.882701 3.713367 9.558732 -0.513176 O 1.182996 2.946366 9.066513 -0.503871 O 2.683231 -0.963448 3.193045 -0.511664 O 0.617534 7.623246 3.685264 -0.504940 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 -0.730056 -1.608863 4.904333 0.642966 81.926237 0.13409793E+04 0.39039774E+05 15.956900 12.495865 1.143678 2.236410 0.994105 45.592401 116.865384 0.481814 0.436658 -1.125468 0.043163 -0.013366 -0.041204 0.061151 0.008964 -0.056616 0.006089 0.035954 0.039572 -0.048995 -0.019955 0.068951 19.113205 26.470813 2.276970 0.596294 17.152837 3.873973 13.715964 0.725198 2 Cu 2.530586 3.067971 7.847444 0.641407 81.973525 0.13423333E+04 0.39087855E+05 15.960007 12.500203 1.148685 2.237568 0.994177 45.618001 116.932257 0.481859 0.436521 -1.125591 -0.045048 -0.014676 0.040973 0.062638 -0.008459 -0.055013 -0.005110 0.034000 0.041440 -0.047099 -0.019952 0.067052 19.115428 26.465868 -2.276933 0.600439 17.160281 -3.871666 13.720135 0.725342 3 Cu 7.158236 6.285644 7.847444 0.642965 81.926309 0.13409808E+04 0.39039829E+05 15.956915 12.495877 1.143671 2.236408 0.994105 45.592414 116.865470 0.481813 0.436659 -1.125468 -0.043163 0.013366 0.041204 0.061151 0.008964 -0.056616 0.006088 0.035954 0.039573 -0.048995 -0.019955 0.068950 19.113223 26.470838 2.276972 0.596296 17.152854 3.873977 13.715977 0.725195 4 Cu 3.897594 1.608810 4.904333 0.641409 81.973403 0.13423308E+04 0.39087755E+05 15.959972 12.500175 1.148708 2.237575 0.994177 45.617998 116.932116 0.481860 0.436520 -1.125592 0.045049 0.014677 -0.040973 0.062639 -0.008459 -0.055013 -0.005112 0.034002 0.041437 -0.047101 -0.019951 0.067052 19.115387 26.465810 -2.276927 0.600436 17.160243 -3.871659 13.720107 0.725355 5 H 7.109342 7.861305 2.304501 0.092929 1.207060 0.89221388E+01 0.89270627E+02 1.805893 1.692695 -1.149836 2.317972 0.996104 3.603736 9.913428 0.508331 1.204258 -0.725765 0.000369 0.047620 -0.013853 0.049595 -0.001922 0.007098 -0.011307 -0.014579 0.016477 -0.013236 -0.004620 0.017855 1.841223 1.418186 0.021157 0.028514 2.589745 0.070715 1.515738 0.000909 6 H 6.173123 6.536175 0.620246 0.132192 1.039501 0.76482984E+01 0.73904300E+02 1.661125 1.591658 -1.016278 2.399118 0.997815 3.381665 9.251925 0.510311 1.242127 -0.717535 -0.014279 0.017230 -0.028079 0.035905 -0.000045 0.009505 -0.006292 -0.022278 -0.013878 -0.016982 0.001158 0.015824 1.682785 1.509802 -0.066825 0.220361 1.431637 -0.171757 2.106918 0.000488 7 H 6.909227 3.279204 2.980855 0.138895 1.007660 0.74235189E+01 0.72972075E+02 1.770972 1.675446 -1.535346 2.154802 0.991836 3.942990 11.790617 0.439417 1.418019 -0.677304 -0.003450 -0.033786 0.007130 0.034702 0.003263 0.012432 -0.004843 -0.010446 0.013057 -0.016734 0.003881 0.012853 1.804013 1.399339 0.150178 -0.025571 2.425419 -0.261022 1.587281 0.000690 8 H 7.822076 4.713492 4.588089 0.085912 1.330847 0.10230916E+02 0.10795734E+03 2.062962 1.915392 -1.487456 2.156398 0.991570 4.158437 12.498412 0.431655 1.344720 -0.692758 0.021298 -0.025240 0.039343 0.051367 -0.016399 0.016179 -0.001880 -0.019366 0.017657 -0.027495 0.004422 0.023073 2.125767 1.835928 -0.071087 0.398799 1.761140 -0.364238 2.780234 0.000970 9 H 2.645877 -0.291062 12.657159 0.113033 0.909221 0.67818863E+01 0.65208312E+02 1.666589 1.608120 -1.269792 2.268042 0.993359 3.903710 11.564081 0.445488 1.429939 -0.675545 -0.007733 0.010136 -0.018622 0.022568 -0.002849 0.007688 0.001906 -0.004531 0.006165 -0.009821 0.002298 0.007523 1.698428 1.820443 -0.231575 0.276102 1.495428 -0.271834 1.779412 -0.000026 10 H 5.194893 3.320745 0.975256 0.133164 0.915773 0.67492822E+01 0.63904314E+02 1.600577 1.551481 -0.783692 2.515017 0.998768 3.402957 9.550798 0.483690 1.337417 -0.696744 -0.010949 -0.020691 0.012744 0.026653 0.004162 -0.003460 -0.001595 -0.007672 -0.001536 -0.006583 -0.000482 0.007065 1.617165 1.833327 0.275819 -0.214426 1.497132 -0.205265 1.521035 -0.000025 11 H 7.355491 2.258728 0.596018 0.097009 1.240276 0.98611398E+01 0.10037922E+03 1.791469 1.740692 -0.760111 2.479788 0.998578 3.586091 9.699866 0.522205 1.152254 -0.739565 0.012891 -0.035582 0.006735 0.038440 -0.007381 -0.005811 -0.002779 -0.001460 -0.032396 -0.014082 0.001106 0.012976 1.797698 1.561512 -0.198653 0.195708 1.916723 -0.400692 1.914858 -0.000034 12 H 3.946488 3.184411 10.447276 0.093812 1.204764 0.89029257E+01 0.89032957E+02 1.803702 1.690949 -1.148953 2.318355 0.996152 3.600913 9.904067 0.508544 1.204368 -0.725727 -0.000619 0.047117 0.013914 0.049133 0.002013 0.007344 0.011310 -0.014592 0.016075 -0.013378 -0.004555 0.017933 1.838888 1.416981 -0.021102 0.028489 2.585317 -0.070684 1.514366 0.000909 13 H 4.882707 1.859263 12.131531 0.132157 1.039474 0.76484335E+01 0.73918163E+02 1.662441 1.592736 -1.017090 2.398763 0.997806 3.381967 9.258540 0.509543 1.243789 -0.717177 0.014256 0.017198 0.027804 0.035666 0.000040 0.009446 0.006457 -0.022424 -0.013522 -0.016980 0.001032 0.015948 1.684200 1.510840 0.066989 0.220879 1.432584 0.172191 2.109176 0.000488 14 H 4.146603 -1.397683 9.770922 0.138697 1.007029 0.74206725E+01 0.72975355E+02 1.774272 1.678267 -1.537252 2.154252 0.991753 3.949054 11.831526 0.437585 1.423346 -0.676314 0.003434 -0.033913 -0.006717 0.034742 -0.003073 0.012481 0.004887 -0.010800 0.013770 -0.016830 0.003765 0.013065 1.807519 1.401491 -0.150708 -0.025681 2.431072 0.261935 1.589994 0.000689 15 H 3.233754 0.036622 8.163688 0.086524 1.325939 0.10187127E+02 0.10738721E+03 2.058587 1.911889 -1.479218 2.160454 0.991610 4.151686 12.474556 0.431818 1.345565 -0.692603 -0.021316 -0.025442 -0.039099 0.051288 0.016152 0.016158 0.002076 -0.019425 0.018355 -0.027348 0.004308 0.023041 2.121055 1.832609 0.070560 0.397015 1.757796 0.362406 2.772760 0.000969 16 H 8.409953 4.385856 0.094618 0.113674 0.906969 0.67633601E+01 0.65006461E+02 1.666171 1.607809 -1.278131 2.265395 0.993172 3.902790 11.571300 0.444605 1.433303 -0.674933 0.007603 0.010441 0.018243 0.022353 0.002394 0.007711 -0.001857 -0.004532 0.007089 -0.009636 0.001934 0.007702 1.697988 1.820086 0.231303 0.275715 1.495100 0.271508 1.778780 -0.000026 17 H 5.860937 -1.356163 11.776521 0.133237 0.915476 0.67486515E+01 0.63908884E+02 1.601558 1.552508 -0.787753 2.513666 0.998722 3.404159 9.560839 0.482925 1.339313 -0.696366 0.011163 -0.020562 -0.012600 0.026574 -0.004011 -0.003597 0.001490 -0.007848 -0.001364 -0.006711 -0.000252 0.006964 1.618138 1.834404 -0.275747 -0.214342 1.497948 0.205261 1.522060 -0.000025 18 H 3.700339 -2.418184 12.155759 0.097779 1.239950 0.98593467E+01 0.10036927E+03 1.792248 1.741427 -0.769813 2.475906 0.998542 3.584669 9.700481 0.521626 1.153437 -0.739280 -0.012861 -0.035238 -0.006441 0.038061 0.007069 -0.005761 0.002680 -0.001246 -0.033324 -0.014155 0.001333 0.012822 1.798480 1.562183 0.198858 0.195827 1.917628 0.400917 1.915628 -0.000035 19 H -0.681162 -3.184524 10.447276 0.092929 1.207061 0.89221441E+01 0.89270697E+02 1.805894 1.692696 -1.149836 2.317971 0.996104 3.603737 9.913433 0.508331 1.204259 -0.725765 -0.000369 -0.047620 0.013853 0.049595 -0.001921 0.007098 -0.011307 -0.014579 0.016477 -0.013236 -0.004620 0.017855 1.841224 1.418187 0.021157 0.028514 2.589747 0.070715 1.515738 0.000909 20 H 0.255057 -1.859394 12.131531 0.132192 1.039501 0.76483038E+01 0.73904365E+02 1.661125 1.591658 -1.016279 2.399117 0.997815 3.381666 9.251928 0.510311 1.242127 -0.717535 0.014279 -0.017230 0.028079 0.035905 -0.000045 0.009505 -0.006292 -0.022278 -0.013878 -0.016982 0.001158 0.015824 1.682786 1.509802 -0.066825 0.220361 1.431637 -0.171757 2.106918 0.000488 21 H -0.481047 1.397577 9.770922 0.138895 1.007660 0.74235226E+01 0.72972122E+02 1.770973 1.675446 -1.535346 2.154802 0.991836 3.942991 11.790621 0.439417 1.418019 -0.677304 0.003450 0.033786 -0.007130 0.034702 0.003263 0.012432 -0.004843 -0.010446 0.013057 -0.016734 0.003881 0.012853 1.804013 1.399339 0.150178 -0.025571 2.425419 -0.261022 1.587281 0.000690 22 H -1.393896 -0.036711 8.163688 0.085912 1.330848 0.10230921E+02 0.10795740E+03 2.062962 1.915392 -1.487457 2.156398 0.991570 4.158438 12.498415 0.431655 1.344720 -0.692758 -0.021298 0.025240 -0.039343 0.051367 -0.016399 0.016179 -0.001880 -0.019366 0.017657 -0.027495 0.004422 0.023073 2.125768 1.835929 -0.071087 0.398799 1.761140 -0.364238 2.780235 0.000970 23 H 3.782303 4.967843 0.094618 0.113033 0.909221 0.67818820E+01 0.65208263E+02 1.666588 1.608119 -1.269792 2.268042 0.993359 3.903709 11.564079 0.445488 1.429939 -0.675545 0.007733 -0.010136 0.018622 0.022568 -0.002849 0.007688 0.001906 -0.004531 0.006165 -0.009821 0.002298 0.007523 1.698428 1.820443 -0.231575 0.276102 1.495428 -0.271834 1.779412 -0.000026 24 H 1.233287 1.356036 11.776521 0.133164 0.915773 0.67492869E+01 0.63904371E+02 1.600578 1.551482 -0.783692 2.515016 0.998768 3.402958 9.550802 0.483689 1.337417 -0.696744 0.010949 0.020691 -0.012744 0.026653 0.004162 -0.003459 -0.001595 -0.007672 -0.001536 -0.006583 -0.000482 0.007065 1.617165 1.833327 0.275819 -0.214426 1.497133 -0.205265 1.521036 -0.000025 25 H -0.927311 2.418053 12.155759 0.097009 1.240275 0.98611384E+01 0.10037920E+03 1.791469 1.740692 -0.760112 2.479788 0.998578 3.586091 9.699866 0.522205 1.152254 -0.739565 -0.012891 0.035582 -0.006735 0.038440 -0.007381 -0.005811 -0.002779 -0.001460 -0.032396 -0.014082 0.001106 0.012976 1.797697 1.561512 -0.198653 0.195708 1.916723 -0.400692 1.914857 -0.000034 26 H 2.481692 1.492370 2.304501 0.093812 1.204764 0.89029291E+01 0.89032997E+02 1.803702 1.690949 -1.148953 2.318354 0.996152 3.600914 9.904069 0.508544 1.204368 -0.725728 0.000619 -0.047117 -0.013914 0.049133 0.002013 0.007344 0.011310 -0.014592 0.016075 -0.013378 -0.004555 0.017933 1.838888 1.416981 -0.021102 0.028489 2.585317 -0.070684 1.514366 0.000909 27 H 1.545473 2.817518 0.620246 0.132157 1.039475 0.76484383E+01 0.73918215E+02 1.662441 1.592736 -1.017090 2.398763 0.997806 3.381968 9.258541 0.509543 1.243788 -0.717177 -0.014256 -0.017199 -0.027804 0.035666 0.000040 0.009446 0.006457 -0.022424 -0.013522 -0.016980 0.001032 0.015948 1.684200 1.510840 0.066989 0.220880 1.432584 0.172192 2.109176 0.000488 28 H 2.281577 6.074464 2.980855 0.138697 1.007030 0.74206754E+01 0.72975384E+02 1.774272 1.678267 -1.537251 2.154252 0.991753 3.949054 11.831523 0.437586 1.423345 -0.676314 -0.003434 0.033913 0.006717 0.034742 -0.003073 0.012481 0.004887 -0.010800 0.013769 -0.016830 0.003765 0.013065 1.807519 1.401491 -0.150708 -0.025681 2.431072 0.261935 1.589994 0.000689 29 H 3.194426 4.640159 4.588089 0.086523 1.325940 0.10187133E+02 0.10738729E+03 2.058588 1.911889 -1.479218 2.160453 0.991610 4.151687 12.474560 0.431818 1.345565 -0.692603 0.021316 0.025442 0.039099 0.051287 0.016152 0.016158 0.002076 -0.019425 0.018355 -0.027348 0.004308 0.023041 2.121056 1.832610 0.070560 0.397015 1.757797 0.362406 2.772761 0.000969 30 H -1.981773 0.290925 12.657159 0.113674 0.906969 0.67633634E+01 0.65006501E+02 1.666171 1.607810 -1.278131 2.265395 0.993172 3.902791 11.571303 0.444605 1.433302 -0.674933 -0.007603 -0.010441 -0.018243 0.022353 0.002394 0.007711 -0.001857 -0.004532 0.007089 -0.009636 0.001934 0.007702 1.697989 1.820086 0.231303 0.275715 1.495100 0.271508 1.778780 -0.000026 31 H 0.567243 6.032944 0.975256 0.133237 0.915476 0.67486509E+01 0.63908879E+02 1.601558 1.552508 -0.787753 2.513666 0.998722 3.404159 9.560840 0.482925 1.339313 -0.696366 -0.011163 0.020562 0.012600 0.026574 -0.004011 -0.003597 0.001490 -0.007848 -0.001364 -0.006711 -0.000252 0.006964 1.618138 1.834404 -0.275747 -0.214342 1.497949 0.205261 1.522060 -0.000025 32 H 2.727841 7.094965 0.596018 0.097779 1.239949 0.98593452E+01 0.10036924E+03 1.792248 1.741427 -0.769813 2.475906 0.998542 3.584669 9.700480 0.521627 1.153437 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0.75782959E+04 7.702403 6.177879 0.269888 2.098392 0.999824 26.040183 72.627810 0.661459 0.418187 -1.063183 0.008968 -0.040858 0.031422 0.052318 -0.012848 -0.021826 -0.026408 0.021703 -0.067888 -0.048912 0.017647 0.031265 8.452561 5.528843 0.947839 2.783298 9.428974 1.923746 10.399866 -0.001497 36 C 6.506370 6.139761 1.428199 -0.212635 31.569320 0.45982992E+03 0.10920264E+05 8.550793 7.089343 0.314695 2.079009 0.999609 29.501924 84.156215 0.629251 0.409870 -1.072631 -0.004131 0.017112 -0.001874 0.017703 -0.008272 0.000666 -0.003321 0.011504 0.008126 -0.011912 0.002482 0.009431 9.268915 6.026858 1.250217 2.787237 9.778210 2.000865 12.001677 0.004850 37 C 6.451110 4.766637 1.639879 0.200216 27.063585 0.38573245E+03 0.88059051E+04 8.106366 6.758219 -0.080479 2.011046 0.999413 25.207166 71.530149 0.604239 0.444027 -1.046718 -0.007097 -0.024159 -0.026424 0.036500 0.000538 -0.009820 0.023264 0.011661 0.009571 -0.027382 0.002865 0.024518 8.878554 5.639139 1.013675 2.721141 8.811109 1.230512 12.185414 -0.004563 38 C 6.939358 4.225986 2.823243 -0.180351 33.236274 0.48045805E+03 0.11619241E+05 9.126150 7.421084 -0.157300 1.934754 0.997333 30.021059 88.471298 0.589214 0.429844 -1.052355 -0.001495 -0.003623 0.011123 0.011794 0.000861 -0.012490 0.009163 0.040376 -0.044576 -0.025000 -0.006076 0.031077 10.002988 6.260916 1.550857 2.886739 10.442041 0.486785 13.306008 0.005980 39 C 7.482402 5.086522 3.771976 0.083843 26.873236 0.36416831E+03 0.82366830E+04 7.904886 6.430239 0.144000 2.047772 0.999689 27.058924 77.708845 0.636023 0.425778 -1.052393 -0.005503 0.039739 -0.027842 0.048833 -0.028824 -0.016251 -0.016573 0.048002 -0.067566 -0.046651 -0.003014 0.049665 8.574814 5.660897 1.416087 2.382197 9.741440 0.672730 10.322105 0.000971 40 C 5.856928 3.863075 0.586582 -0.284147 27.170178 0.44413480E+03 0.10596954E+05 8.057871 7.122422 -0.418793 1.854981 0.996674 30.763295 91.882459 0.599333 0.428323 -1.046810 0.077936 -0.023853 -0.002376 0.081539 0.001156 -0.005816 0.014611 -0.015995 -0.007182 -0.015720 -0.003611 0.019330 8.593883 9.196708 -0.106262 0.025885 6.833398 1.299185 9.751545 0.000262 41 C 4.785611 5.668294 8.905841 0.538667 24.024308 0.26244507E+03 0.55008540E+04 7.617973 5.752198 0.002639 2.058768 0.999162 22.804063 64.244112 0.618093 0.472782 -1.019298 0.007810 0.059825 0.058097 0.083757 -0.042708 0.054266 -0.062618 -0.068673 0.032049 -0.074417 -0.038955 0.113372 8.548310 9.751795 1.774178 -2.055429 8.183313 2.555514 7.709823 -0.001485 42 C 4.991204 4.737607 7.753080 0.146321 31.011150 0.37108307E+03 0.84614855E+04 8.993091 6.709069 -0.101630 1.991675 0.999062 26.503623 77.280880 0.590535 0.454867 -1.031619 0.000762 -0.050093 -0.051674 0.071973 -0.038481 0.032142 -0.054123 -0.001125 -0.004350 -0.054687 -0.029244 0.083931 10.492096 9.464292 3.224710 -0.518134 11.847917 4.996087 10.164079 -0.000901 43 C 3.990010 2.234543 10.311087 0.085193 26.502318 0.34367962E+03 0.76183819E+04 7.721551 6.192740 0.259844 2.094542 0.999800 26.093356 72.828745 0.660319 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0.47991507E+03 0.11603396E+05 9.121237 7.416195 -0.150514 1.936589 0.997326 30.006151 88.431124 0.589463 0.429763 -1.052353 0.002189 -0.002642 -0.012211 0.012684 -0.000370 -0.011085 -0.008229 0.040082 -0.044140 -0.023508 -0.006692 0.030200 9.997913 6.257078 -1.550276 2.884788 10.439625 -0.486211 13.297034 0.005986 47 C 3.573428 0.409643 8.979801 0.081255 26.959349 0.36571075E+03 0.82816477E+04 7.928336 6.449344 0.137150 2.044960 0.999678 27.114517 77.956911 0.634165 0.426506 -1.051774 0.005848 0.040088 0.027229 0.048813 0.030244 -0.017192 0.016404 0.048147 -0.063035 -0.047415 -0.002822 0.050238 8.600505 5.677569 -1.424159 2.388236 9.773938 -0.679261 10.350007 0.000968 48 C 5.198902 -0.813838 12.165195 -0.285603 27.248253 0.44587357E+03 0.10650374E+05 8.076879 7.139165 -0.424275 1.852235 0.996662 30.833333 92.186707 0.598189 0.428661 -1.046452 -0.078005 -0.025110 0.002405 0.081982 -0.001106 -0.006079 -0.014766 -0.015690 -0.002180 -0.015580 -0.003876 0.019456 8.614376 9.218110 0.106856 0.026102 6.848131 -1.304695 9.776887 0.000262 49 C 0.157961 3.685310 8.905841 0.539891 23.994755 0.26208676E+03 0.54914008E+04 7.612288 5.748724 -0.001297 2.058110 0.999116 22.784559 64.175252 0.618214 0.472856 -1.019270 0.006157 -0.058130 0.058406 0.082634 0.043889 0.053848 0.061710 -0.068512 0.032452 -0.074175 -0.038864 0.113040 8.541296 9.744256 -1.773142 -2.053783 8.176077 -2.552287 7.703555 -0.001488 50 C 0.363554 4.616009 7.753080 0.146926 30.945094 0.37026254E+03 0.84374185E+04 8.977533 6.699675 -0.099759 1.992986 0.999093 26.471220 77.141405 0.591258 0.454599 -1.031855 -0.000790 0.051137 -0.051712 0.072731 0.036922 0.031622 0.054564 -0.003086 -0.009167 -0.054814 -0.028239 0.083053 10.471838 9.449316 -3.215921 -0.521718 11.820984 -4.981532 10.145215 -0.000903 51 C -0.637640 -2.234655 10.311087 0.088401 26.414634 0.34224680E+03 0.75782970E+04 7.702404 6.177879 0.269888 2.098392 0.999824 26.040185 72.627818 0.661459 0.418187 -1.063183 -0.008968 0.040858 -0.031422 0.052318 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3.845936 0.538667 24.024306 0.26244505E+03 0.55008536E+04 7.617973 5.752198 0.002639 2.058768 0.999162 22.804063 64.244114 0.618093 0.472782 -1.019298 -0.007810 -0.059825 -0.058097 0.083757 -0.042708 0.054266 -0.062618 -0.068674 0.032049 -0.074417 -0.038955 0.113372 8.548310 9.751794 1.774178 -2.055429 8.183313 2.555514 7.709823 -0.001485 58 C 1.436976 -0.060826 4.998697 0.146322 31.011155 0.37108312E+03 0.84614874E+04 8.993093 6.709070 -0.101633 1.991674 0.999062 26.503629 77.280912 0.590535 0.454867 -1.031619 -0.000762 0.050093 0.051674 0.071973 -0.038482 0.032142 -0.054123 -0.001125 -0.004350 -0.054687 -0.029244 0.083931 10.492098 9.464294 3.224711 -0.518134 11.847920 4.996089 10.164081 -0.000901 59 C 2.438170 2.442238 2.440690 0.085193 26.502316 0.34367959E+03 0.76183810E+04 7.721551 6.192740 0.259844 2.094542 0.999800 26.093356 72.828746 0.660319 0.418450 -1.062960 0.009724 0.040660 0.031035 0.052067 0.014056 -0.022280 0.027104 0.022839 -0.069536 -0.050459 0.017992 0.032467 8.474029 5.542842 -0.950629 2.792807 9.448801 -1.930144 10.430444 -0.001497 60 C 1.878720 3.213924 1.428199 -0.210852 31.513915 0.45876074E+03 0.10888184E+05 8.539705 7.079657 0.318160 2.080657 0.999576 29.467074 84.022186 0.629894 0.409703 -1.072774 -0.004688 -0.017260 -0.000333 0.017889 0.008228 0.001086 0.004008 0.012388 0.014014 -0.013185 0.003542 0.009643 9.256894 6.019072 -1.247901 2.784197 9.765228 -1.995698 11.986380 0.004850 61 C 1.823460 4.587046 1.639879 0.199510 27.053980 0.38553297E+03 0.88000362E+04 8.104470 6.756227 -0.081827 2.011040 0.999445 25.199337 71.497901 0.604373 0.443995 -1.046758 -0.006102 0.024918 -0.028343 0.038229 -0.001280 -0.009509 -0.022457 0.013391 0.008756 -0.027245 0.004089 0.023156 8.876680 5.637475 -1.013407 2.721198 8.809598 -1.229449 12.182968 -0.004562 62 C 2.311708 5.127683 2.823243 -0.178272 33.206021 0.47991491E+03 0.11603390E+05 9.121235 7.416193 -0.150513 1.936590 0.997326 30.006145 88.431092 0.589463 0.429763 -1.052353 -0.002189 0.002642 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0.102344 2.030853 0.999117 28.451051 81.672075 0.638561 0.411144 -1.066821 0.000355 0.092880 0.000444 0.092882 -0.000886 -0.060431 -0.000318 0.004387 -0.156271 -0.084492 0.023845 0.060646 7.813510 7.670721 0.000699 -1.788421 8.152525 0.000098 7.617284 -0.000614 66 C 2.313825 6.360516 0.000000 -0.117462 25.410908 0.42034312E+03 0.98064752E+04 7.511482 6.788652 0.102344 2.030853 0.999117 28.451056 81.672093 0.638561 0.411144 -1.066821 -0.000354 -0.092880 -0.000444 0.092882 -0.000886 -0.060432 -0.000318 0.004387 -0.156271 -0.084492 0.023845 0.060646 7.813511 7.670723 0.000699 -1.788422 8.152526 0.000098 7.617285 -0.000613 67 N 4.980266 0.196397 5.748501 -0.223587 37.168632 0.53535172E+03 0.13067591E+05 9.348341 7.497186 0.068577 2.020626 0.999773 28.849018 80.599765 0.637325 0.393721 -1.094976 0.071784 -0.099713 0.037645 0.128502 0.040521 0.007166 0.004654 -0.002852 0.084924 -0.054745 0.018991 0.035753 10.652101 11.911230 -4.383162 -0.293008 10.993572 -3.213255 9.051503 0.058961 68 N 5.052575 -0.748332 6.699784 -0.022872 25.910315 0.37690257E+03 0.83458063E+04 7.127922 6.168691 0.960859 2.360827 0.999852 24.812374 63.965476 0.730598 0.378607 -1.116527 0.172303 0.069141 -0.201668 0.274114 -0.060227 0.107232 0.013155 -0.110739 -0.090596 -0.155127 0.045930 0.109197 7.606836 7.888336 -2.045992 -1.207543 7.355922 -1.655884 7.576250 0.005139 69 N 6.173995 -1.431151 6.500856 -0.084933 30.654311 0.45062120E+03 0.10468877E+05 8.097055 6.811652 0.447955 2.170182 0.999672 26.464807 70.651116 0.682799 0.386122 -1.107341 -0.054759 0.159510 -0.133808 0.215282 0.051296 -0.023406 0.050925 0.051316 0.094479 -0.097206 0.039233 0.057973 8.917533 8.774377 -2.387208 -0.603433 9.503162 -2.917393 8.475061 0.005343 70 N 6.807910 -0.935399 5.445009 -0.209479 38.442327 0.52116921E+03 0.12666002E+05 9.591535 7.418984 0.058992 2.021409 0.999702 28.778277 80.844454 0.636362 0.396042 -1.090804 -0.110141 0.028348 0.053152 0.125538 0.048314 0.016719 0.005343 -0.026536 0.060843 -0.061512 0.013752 0.047760 11.174010 14.071966 -4.848899 -1.491350 10.750202 -1.709093 8.699863 0.043236 71 N 7.551033 6.420360 3.596001 -0.201361 35.834288 0.53588354E+03 0.13063235E+05 9.179318 7.585210 -0.111506 1.990377 0.998878 27.928237 77.575521 0.624065 0.402621 -1.090590 -0.035434 -0.069512 -0.095677 0.123457 -0.010501 -0.019304 -0.048134 0.027411 -0.085019 -0.069066 0.031020 0.038046 10.099456 7.131925 1.605867 2.891289 12.307902 0.964418 10.858540 0.079417 72 N 6.075564 4.873240 7.003276 -0.225113 37.192977 0.53582986E+03 0.13081242E+05 9.349876 7.498739 0.063799 2.019038 0.999739 28.859362 80.615871 0.637534 0.393533 -1.095186 -0.071662 -0.099432 -0.036872 0.127991 -0.041179 0.006596 -0.004592 -0.003496 0.084526 -0.055334 0.019771 0.035563 10.653944 11.913928 4.385598 -0.290178 10.995382 3.214651 9.052522 0.058900 73 N 6.003255 3.928521 6.051993 -0.019026 25.762856 0.37426081E+03 0.82715020E+04 7.096160 6.143189 0.972347 2.365565 0.999858 24.739962 63.686572 0.732911 0.378133 -1.117045 -0.174463 0.068457 0.203093 0.276352 0.061704 0.106285 -0.012461 -0.111822 -0.093394 -0.154902 0.044042 0.110859 7.571669 7.850127 2.035320 -1.198051 7.323824 1.647532 7.541055 0.005122 74 N 4.881835 3.245700 6.250921 -0.089007 30.860109 0.45426207E+03 0.10577709E+05 8.143500 6.847186 0.433085 2.164201 0.999691 26.560235 71.052951 0.679629 0.387034 -1.106375 0.052814 0.158456 0.134066 0.214175 -0.051885 -0.023055 -0.051547 0.050036 0.096907 -0.097856 0.038565 0.059291 8.971696 8.820973 2.404978 -0.602080 9.567603 2.944645 8.526512 0.005335 75 N 4.247920 3.741440 7.306768 -0.206160 38.265973 0.51836511E+03 0.12578349E+05 9.554531 7.392809 0.076452 2.027289 0.999725 28.700250 80.510025 0.638416 0.395380 -1.091480 0.108888 0.027866 -0.052318 0.123977 -0.047552 0.015874 -0.005252 -0.028084 0.064955 -0.061534 0.014966 0.046568 11.128492 14.003865 4.823054 -1.479172 10.711185 1.708371 8.670427 0.043259 76 N 3.504797 1.743480 9.155776 -0.199100 35.697113 0.53331542E+03 0.12983093E+05 9.150784 7.562541 -0.104082 1.993731 0.998852 27.863794 77.306650 0.625647 0.402145 -1.091075 0.035710 -0.069347 0.095834 0.123565 0.011490 -0.017988 0.047971 0.027742 -0.088309 -0.069238 0.032690 0.036548 10.066703 7.109877 -1.597879 2.880264 12.267209 -0.954341 10.823024 0.079359 77 N 1.447914 4.480384 7.003276 -0.223586 37.168568 0.53535065E+03 0.13067558E+05 9.348331 7.497179 0.068577 2.020627 0.999773 28.848985 80.599647 0.637325 0.393721 -1.094976 -0.071784 0.099712 -0.037645 0.128501 0.040521 0.007166 0.004654 -0.002852 0.084924 -0.054745 0.018991 0.035753 10.652089 11.911215 -4.383156 -0.293009 10.993559 -3.213251 9.051494 0.058962 78 N 1.375605 5.425113 6.051993 -0.022871 25.910304 0.37690239E+03 0.83458010E+04 7.127920 6.168689 0.960861 2.360827 0.999852 24.812369 63.965452 0.730599 0.378607 -1.116527 -0.172303 -0.069141 0.201667 0.274114 -0.060227 0.107232 0.013155 -0.110740 -0.090595 -0.155127 0.045930 0.109197 7.606833 7.888333 -2.045991 -1.207542 7.355919 -1.655883 7.576246 0.005139 79 N 0.254185 6.107932 6.250921 -0.084933 30.654316 0.45062130E+03 0.10468880E+05 8.097056 6.811653 0.447956 2.170182 0.999672 26.464809 70.651123 0.682799 0.386122 -1.107341 0.054759 -0.159509 0.133808 0.215282 0.051295 -0.023406 0.050925 0.051316 0.094479 -0.097206 0.039233 0.057973 8.917534 8.774378 -2.387207 -0.603434 9.503163 -2.917393 8.475062 0.005343 80 N -0.379730 5.612180 7.306768 -0.209479 38.442304 0.52116888E+03 0.12665992E+05 9.591532 7.418982 0.058992 2.021409 0.999702 28.778267 80.844422 0.636362 0.396042 -1.090804 0.110141 -0.028348 -0.053152 0.125538 0.048314 0.016719 0.005343 -0.026536 0.060843 -0.061512 0.013752 0.047760 11.174007 14.071960 -4.848897 -1.491349 10.750199 -1.709093 8.699861 0.043236 81 N -1.122853 -1.743579 9.155776 -0.201361 35.834275 0.53588329E+03 0.13063228E+05 9.179316 7.585209 -0.111506 1.990377 0.998878 27.928230 77.575501 0.624065 0.402621 -1.090590 0.035434 0.069512 0.095677 0.123457 -0.010501 -0.019304 -0.048134 0.027411 -0.085019 -0.069066 0.031020 0.038046 10.099454 7.131924 1.605866 2.891288 12.307900 0.964417 10.858539 0.079418 82 N 0.352616 -0.196459 5.748501 -0.225113 37.192997 0.53583019E+03 0.13081253E+05 9.349880 7.498741 0.063800 2.019038 0.999739 28.859372 80.615908 0.637534 0.393533 -1.095186 0.071662 0.099432 0.036872 0.127991 -0.041179 0.006596 -0.004592 -0.003496 0.084526 -0.055334 0.019771 0.035564 10.653948 11.913935 4.385601 -0.290179 10.995385 3.214652 9.052525 0.058900 83 N 0.424925 0.748260 6.699784 -0.019026 25.762855 0.37426079E+03 0.82715014E+04 7.096159 6.143189 0.972349 2.365565 0.999858 24.739962 63.686570 0.732911 0.378133 -1.117045 0.174463 -0.068457 -0.203094 0.276353 0.061704 0.106285 -0.012461 -0.111822 -0.093394 -0.154902 0.044043 0.110859 7.571668 7.850127 2.035320 -1.198051 7.323823 1.647532 7.541055 0.005122 84 N 1.546345 1.431081 6.500856 -0.089006 30.860088 0.45426169E+03 0.10577698E+05 8.143497 6.847183 0.433083 2.164201 0.999691 26.560224 71.052916 0.679629 0.387034 -1.106375 -0.052814 -0.158456 -0.134066 0.214175 -0.051885 -0.023055 -0.051547 0.050036 0.096907 -0.097856 0.038565 0.059291 8.971692 8.820969 2.404977 -0.602079 9.567599 2.944643 8.526508 0.005335 85 N 2.180260 0.935341 5.445009 -0.206161 38.266051 0.51836635E+03 0.12578387E+05 9.554542 7.392816 0.076455 2.027289 0.999725 28.700288 80.510150 0.638416 0.395380 -1.091480 -0.108889 -0.027866 0.052318 0.123978 -0.047553 0.015874 -0.005252 -0.028084 0.064954 -0.061535 0.014966 0.046569 11.128506 14.003884 4.823062 -1.479174 10.711198 1.708372 8.670436 0.043258 86 N 2.923383 2.933301 3.596001 -0.199101 35.697167 0.53331642E+03 0.12983124E+05 9.150793 7.562548 -0.104083 1.993730 0.998852 27.863822 77.306749 0.625647 0.402145 -1.091075 -0.035710 0.069347 -0.095835 0.123566 0.011490 -0.017989 0.047971 0.027743 -0.088310 -0.069238 0.032690 0.036548 10.066713 7.109884 -1.597881 2.880268 12.267222 -0.954344 10.823035 0.079357 87 O 7.310881 0.963414 3.193045 -0.513176 28.920467 0.43121732E+03 0.97660882E+04 7.266236 6.300651 1.115510 2.416877 0.999477 26.318645 66.168525 0.783386 0.345228 -1.155371 -0.023565 0.020592 0.005581 0.031788 0.032738 -0.012158 0.083080 0.059885 -0.069160 -0.110451 0.038875 0.071577 7.653318 9.475468 -0.347527 -2.950776 6.540085 -0.687799 6.944402 0.014109 88 O 5.245184 1.730415 3.685264 -0.503872 39.326904 0.57508589E+03 0.14133708E+05 9.306727 7.540514 0.007029 2.051415 0.996364 27.844643 75.288438 0.672175 0.370766 -1.123914 0.020000 -0.018886 0.011418 0.029783 -0.024072 -0.020772 0.032200 0.070746 -0.057551 -0.055035 -0.008585 0.063620 10.429512 13.605627 -4.043937 -0.532749 10.196847 -2.067010 7.486063 0.061911 89 O 3.744949 5.640229 9.558732 -0.511664 28.893994 0.43068507E+03 0.97510828E+04 7.262474 6.297199 1.114545 2.416963 0.999453 26.301653 66.117127 0.783514 0.345276 -1.155324 0.025300 0.020851 -0.006514 0.033426 -0.032591 -0.013043 -0.083497 0.060591 -0.070434 -0.111306 0.040047 0.071259 7.649535 9.470889 0.347189 -2.949315 6.536753 0.687209 6.940964 0.014095 90 O 5.810646 -2.946465 9.066513 -0.504940 39.341273 0.57527729E+03 0.14139685E+05 9.309341 7.541912 0.004561 2.050799 0.996452 27.848384 75.303626 0.672089 0.370781 -1.123895 -0.019577 -0.018551 -0.010986 0.029123 0.024370 -0.020855 -0.032246 0.069165 -0.054053 -0.054491 -0.008547 0.063038 10.433279 13.611043 4.044923 -0.532285 10.200893 2.069344 7.487900 0.061952 91 O -0.882701 3.713367 9.558732 -0.513176 28.920458 0.43121718E+03 0.97660843E+04 7.266235 6.300651 1.115510 2.416878 0.999477 26.318638 66.168507 0.783386 0.345228 -1.155371 0.023565 -0.020592 -0.005581 0.031788 0.032737 -0.012158 0.083080 0.059885 -0.069160 -0.110451 0.038875 0.071576 7.653317 9.475466 -0.347527 -2.950775 6.540085 -0.687799 6.944401 0.014109 92 O 1.182996 2.946366 9.066513 -0.503871 39.326842 0.57508480E+03 0.14133674E+05 9.306717 7.540506 0.007030 2.051416 0.996364 27.844618 75.288346 0.672175 0.370766 -1.123914 -0.020001 0.018886 -0.011418 0.029784 -0.024071 -0.020773 0.032199 0.070747 -0.057551 -0.055035 -0.008586 0.063620 10.429500 13.605611 -4.043932 -0.532748 10.196835 -2.067006 7.486054 0.061913 93 O 2.683231 -0.963448 3.193045 -0.511664 28.894002 0.43068522E+03 0.97510868E+04 7.262475 6.297200 1.114543 2.416962 0.999453 26.301657 66.117140 0.783514 0.345276 -1.155324 -0.025300 -0.020851 0.006514 0.033426 -0.032591 -0.013043 -0.083498 0.060592 -0.070434 -0.111306 0.040047 0.071259 7.649537 9.470890 0.347189 -2.949316 6.536754 0.687210 6.940965 0.014095 94 O 0.617534 7.623246 3.685264 -0.504940 39.341285 0.57527747E+03 0.14139690E+05 9.309343 7.541914 0.004561 2.050799 0.996452 27.848388 75.303641 0.672089 0.370781 -1.123895 0.019577 0.018551 0.010986 0.029122 0.024371 -0.020854 -0.032246 0.069165 -0.054052 -0.054491 -0.008547 0.063038 10.433281 13.611046 4.044924 -0.532285 10.200895 2.069345 7.487901 0.061952 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.998495 The total net atomic charge of the unit cell is -0.000001 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= 2140 The rms potential error without charges in kcal/mol is= 2.39632 The rms potential error with partial charges in kcal/mol is= 0.45764 The RRMSE value at monopole order= 0.19098 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.42609 The RRMSE value at monopole order with cloud penetration is= 0.17781 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.39467 The RRMSE value at dipole order= 0.16470 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.35433 The RRMSE value at dipole order with cloud penetration= 0.14786 ****************************************************** 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.