93 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.406000 0.000000 0.000000 }, { -3.892397 11.829051 0.000000 }, { -2.831994 -5.993177 12.057020 }] Cu 2.340805 2.917937 6.028510 0.482934 Cu 5.703000 0.000000 0.000000 0.309828 Cu 3.756802 5.914525 0.000000 0.228734 H 3.464920 0.188824 6.414335 0.093488 H 2.793883 -2.029120 6.595190 0.130882 H -1.048298 -0.739170 6.596396 0.120835 H -0.249445 1.432623 6.327524 0.093132 H 2.644908 -3.357339 10.828410 0.082033 H 1.783683 -2.278735 8.955954 0.121157 H -3.552189 5.978915 7.718904 0.131570 H -2.644129 5.002625 9.592565 0.087003 H 8.116967 1.890654 0.487104 0.089426 H 7.312147 -3.625529 11.594030 0.129421 H 2.713117 5.343635 8.816093 0.136424 H 0.647595 4.980421 9.822854 0.084749 H 2.760520 3.133921 0.663136 0.090332 H -1.352607 -4.537295 11.736303 0.131534 H -2.211922 -1.987950 8.716020 0.119554 H -0.875229 -0.413643 9.734838 0.084182 H 1.216689 5.647050 5.642685 0.093488 H 1.887726 7.864994 5.461830 0.130882 H 5.729907 6.575044 5.460624 0.120835 H 4.931054 4.403251 5.729496 0.093132 H 2.036701 9.193213 1.228610 0.082033 H 2.897926 8.114609 3.101066 0.121157 H 8.233798 -0.143041 4.338116 0.131570 H 7.325738 0.833249 2.464455 0.087002 H -3.435358 3.945220 11.569916 0.089426 H -2.630538 9.461403 0.462990 0.129421 H 1.968492 0.492239 3.240927 0.136424 H 4.034014 0.855453 2.234166 0.084749 H 1.921089 2.701953 11.393884 0.090333 H 6.034216 10.373169 0.320717 0.131534 H 6.893531 7.823824 3.341000 0.119555 H 5.556838 6.249517 2.322182 0.084183 C 2.536048 -0.010030 6.433626 0.086576 C 2.150188 -1.331538 6.555402 -0.200188 C 0.775200 -1.611712 6.619304 0.090083 C -0.112797 -0.577964 6.545756 -0.200352 C 0.372936 0.717708 6.395043 0.083973 C 2.178231 -3.871220 10.179742 0.079465 C 1.667509 -3.215736 9.068085 -0.197212 C 0.983743 -3.968995 8.122814 0.105733 C -3.069327 6.508930 8.342252 -0.187259 C -2.530548 5.936202 9.461144 0.072536 C 5.551177 -4.587212 11.772474 0.076806 C 6.761048 -4.301464 11.216646 -0.183292 C 7.182723 -4.995060 10.101371 0.115648 C 2.453031 5.852060 9.575685 -0.184125 C 1.227569 5.636294 10.193005 0.066180 C -0.493647 -2.688806 11.887016 0.058305 C -1.264025 -3.693465 11.309485 -0.171349 C -1.895175 -3.447867 10.108606 0.076171 C -1.762707 -2.195512 9.526252 -0.190479 C -0.974460 -1.265060 10.145982 0.045982 C 4.291281 3.015371 8.409771 0.293834 C 2.145561 5.845904 5.623394 0.086577 C 2.531421 7.167412 5.501618 -0.200188 C 3.906409 7.447586 5.437716 0.090083 C 4.794406 6.413838 5.511264 -0.200352 C 4.308673 5.118166 5.661977 0.083973 C 2.503378 9.707094 1.877278 0.079465 C 3.014100 9.051610 2.988935 -0.197212 C 3.697866 9.804869 3.934206 0.105733 C 7.750936 -0.673056 3.714768 -0.187259 C 7.212157 -0.100328 2.595876 0.072536 C -0.869568 10.423086 0.284546 0.076806 C -2.079439 10.137338 0.840374 -0.183292 C 1.391283 -0.998117 1.955649 0.115648 C 2.228578 -0.016186 2.481335 -0.184125 C 3.454040 0.199580 1.864015 0.066180 C 5.175256 8.524680 0.170004 0.058304 C 5.945634 9.529339 0.747535 -0.171349 C 6.576784 9.283741 1.948414 0.076170 C 6.444316 8.031386 2.530768 -0.190479 C 5.656069 7.100934 1.911038 0.045982 C 0.390328 2.820503 3.647249 0.293834 S 0.193882 -3.290590 6.698036 -0.047046 S 4.787071 7.099579 9.208911 -0.027494 S 5.411390 3.341746 9.514194 -0.470060 S 4.487727 9.126464 5.358984 -0.047046 S -0.105462 -1.263705 2.848109 -0.027494 S -0.729781 2.494128 2.542826 -0.470061 N 1.672243 0.997819 6.340787 -0.203896 N 2.047937 -5.189146 10.387123 -0.225718 N 4.708737 -5.527977 11.282959 -0.235916 N -0.326282 -1.490328 11.313102 -0.220007 N 3.479684 2.800494 7.621242 -0.543368 N 3.009366 4.838055 5.716233 -0.203896 N 6.526069 -0.804031 1.669897 -0.225718 N -0.027128 11.363851 0.774061 -0.235916 N 5.007891 7.326202 0.743918 -0.220007 N 1.201925 3.035380 4.435778 -0.543368 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 2.340805 2.917937 6.028510 0.482934 112.465408 0.14424305E+04 0.43165518E+05 20.124411 13.308971 0.703379 2.050009 0.997042 49.729735 133.223267 0.444466 0.460495 -1.100332 0.000000 0.000000 -0.000000 0.000000 -0.041147 0.042802 0.006292 0.106498 0.078021 -0.084229 0.002283 0.081945 27.248018 19.546652 10.166252 10.152733 34.806799 2.022641 27.390605 0.321484 2 Cu 5.703000 0.000000 0.000000 0.309828 112.445644 0.15934212E+04 0.48677981E+05 20.034871 13.817480 0.994404 2.131440 0.994406 51.317036 136.982703 0.446217 0.449323 -1.111833 0.000000 -0.000000 -0.000000 0.000000 -0.004721 -0.008761 0.098083 -0.206005 -0.076684 -0.092400 -0.073865 0.166264 27.695906 37.451794 -2.953268 0.358548 16.442476 -11.550984 29.193448 -0.092017 3 Cu 3.756802 5.914525 0.000000 0.228734 129.575006 0.21040969E+04 0.69317294E+05 22.780572 16.430422 0.593417 1.948640 0.999935 56.855526 160.703137 0.386427 0.481131 -1.086483 0.000000 -0.000000 -0.000000 0.000000 -0.036399 0.041031 -0.123534 -0.097833 0.299415 -0.110876 -0.082085 0.192961 30.317536 25.840011 19.584404 9.684661 43.787857 16.261843 21.324739 0.017507 4 H 3.464920 0.188824 6.414335 0.093488 1.336696 0.10057950E+02 0.10333927E+03 1.926357 1.797025 -1.041867 2.372625 0.997242 3.535235 9.744683 0.495131 1.204010 -0.728303 0.046976 0.007421 0.003514 0.047689 -0.005297 0.001058 -0.000986 0.017379 -0.055767 -0.018657 -0.000858 0.019515 1.960534 2.582851 0.293119 -0.059365 1.756035 0.013020 1.542715 0.000210 5 H 2.793883 -2.029120 6.595190 0.130882 1.111074 0.81990474E+01 0.80646129E+02 1.749892 1.659648 -1.044496 2.392655 0.997464 3.380763 9.343612 0.494295 1.259795 -0.714733 0.028229 -0.028002 0.001044 0.039776 -0.005932 -0.001232 -0.001337 0.006780 -0.055708 -0.018722 0.002601 0.016122 1.780400 1.852010 -0.449604 -0.034606 2.010863 -0.116039 1.478327 0.000508 6 H -1.048298 -0.739170 6.596396 0.120835 1.276952 0.96549169E+01 0.10016246E+03 2.005078 1.863659 -1.286591 2.268339 0.994387 3.824305 11.303869 0.437657 1.349011 -0.693945 -0.036808 -0.000527 0.003334 0.036963 -0.010556 -0.004737 -0.002410 0.010375 -0.035759 -0.014527 -0.003455 0.017982 2.070134 2.738158 0.314444 -0.016805 1.735096 -0.064177 1.737148 0.000136 7 H -0.249445 1.432623 6.327524 0.093132 1.443391 0.11082588E+02 0.11717570E+03 2.070176 1.920459 -1.017801 2.386634 0.997051 3.645089 10.339719 0.464205 1.247958 -0.718641 -0.034054 0.034479 -0.008419 0.049187 -0.006708 -0.001583 -0.003563 0.013611 -0.062219 -0.021423 0.001497 0.019926 2.121368 2.121173 -0.546160 0.039212 2.556993 -0.120264 1.685938 0.000589 8 H 2.644908 -3.357339 10.828410 0.082033 1.425975 0.11584079E+02 0.12470385E+03 2.091989 1.991927 -1.185013 2.300117 0.994395 3.918746 11.473963 0.442967 1.284448 -0.708543 0.023089 0.027895 0.027053 0.045201 0.009459 0.010026 0.000470 -0.016054 0.001188 -0.017280 0.003087 0.014193 2.101031 2.096747 0.173642 0.483686 1.979316 0.302889 2.227029 0.000395 9 H 1.783683 -2.278735 8.955954 0.121157 1.274330 0.99599217E+01 0.10408141E+03 1.991823 1.884157 -1.328237 2.244445 0.993878 3.896193 11.539574 0.438510 1.336625 -0.695893 0.005378 0.036334 -0.000857 0.036739 0.006285 0.009105 0.002387 -0.019429 -0.013441 -0.015614 0.000412 0.015201 2.040085 1.579213 0.052749 -0.018765 2.694522 -0.384557 1.846520 0.001043 10 H -3.552189 5.978915 7.718904 0.131570 1.274793 0.96061244E+01 0.98990185E+02 1.981357 1.846157 -1.052790 2.394495 0.996175 3.562936 10.311208 0.446727 1.330516 -0.700142 -0.019478 -0.021825 -0.025630 0.038893 0.001267 0.013866 0.006063 -0.018572 0.013886 -0.019695 0.003366 0.016329 2.035539 1.977093 0.291389 0.484616 1.924721 0.358098 2.204801 -0.000042 11 H -2.644129 5.002625 9.592565 0.087003 1.459233 0.11302010E+02 0.12081018E+03 2.124829 1.967572 -1.127129 2.331018 0.995235 3.824821 11.126409 0.446089 1.284508 -0.709178 -0.009155 -0.045648 0.002840 0.046644 0.002300 0.008692 -0.000329 -0.029410 0.000384 -0.018915 0.004086 0.014830 2.181571 1.755177 0.113999 -0.014047 2.897051 -0.341255 1.892484 0.000236 12 H 8.116967 1.890654 0.487104 0.089426 1.351744 0.10377449E+02 0.10859936E+03 2.022817 1.888559 -0.989864 2.400425 0.996752 3.706979 10.674273 0.454117 1.288848 -0.708490 -0.004676 0.025460 0.038731 0.046585 0.006695 -0.005277 0.014181 0.002760 0.002376 -0.018452 0.004668 0.013784 2.061052 1.887617 -0.122700 -0.361212 1.849437 0.364197 2.446103 0.000039 13 H 7.312147 -3.625529 11.594030 0.129421 1.316046 0.10046644E+02 0.10540341E+03 2.057415 1.908820 -1.386073 2.225933 0.993479 3.859382 11.520128 0.429272 1.360005 -0.691647 0.018139 0.025525 0.017950 0.036094 0.004293 -0.004796 0.007473 -0.007952 -0.003599 -0.011413 0.001649 0.009764 2.128919 2.427670 0.663760 0.203072 2.162127 0.282173 1.796960 0.000746 14 H 2.713117 5.343635 8.816093 0.136424 0.954782 0.67613016E+01 0.65000427E+02 1.729787 1.616802 -1.327543 2.267707 0.992497 3.740097 11.100534 0.439446 1.449822 -0.672808 0.014696 -0.022483 -0.029014 0.039538 0.007076 -0.009207 0.008820 0.005634 0.001717 -0.016933 0.006065 0.010868 1.789136 1.519007 -0.129874 -0.303167 1.668587 0.426504 2.179814 0.000147 15 H 0.647595 4.980421 9.822854 0.084749 1.345090 0.10556332E+02 0.11046613E+03 1.977580 1.874950 -1.010774 2.381416 0.997462 3.706284 10.522482 0.468697 1.248814 -0.717193 -0.023109 -0.031521 -0.022089 0.044895 0.007250 -0.001609 0.015011 -0.001136 -0.000344 -0.017154 0.000824 0.016331 2.000385 2.199225 0.399954 0.197122 2.027606 0.248607 1.774323 0.000208 16 H 2.760520 3.133921 0.663136 0.090332 1.267128 0.96813206E+01 0.99839174E+02 1.946679 1.831147 -1.008669 2.389768 0.996650 3.742085 10.791064 0.457295 1.298803 -0.705228 0.015311 -0.009448 0.045526 0.048952 0.005165 0.012144 -0.005821 -0.013209 0.033043 -0.019732 0.002751 0.016981 1.974611 1.722034 -0.056665 0.416939 1.729177 -0.207545 2.472622 0.001099 17 H -1.352607 -4.537295 11.736303 0.131534 0.959882 0.70046355E+01 0.67828863E+02 1.723753 1.637112 -1.328329 2.263987 0.992217 3.762321 11.148485 0.440833 1.434838 -0.675639 -0.005322 -0.034888 0.015579 0.038577 0.005942 0.006675 -0.008255 -0.014256 -0.011451 -0.015329 0.001876 0.013453 1.765407 1.490453 0.096642 -0.001394 2.173251 -0.441660 1.632519 0.000181 18 H -2.211922 -1.987950 8.716020 0.119554 1.495672 0.11831778E+02 0.12913000E+03 2.228390 2.064046 -1.516638 2.160772 0.990827 4.036881 12.233542 0.415632 1.350268 -0.693871 -0.020448 0.012622 -0.028066 0.036947 0.000336 0.007145 -0.012626 -0.010111 -0.008124 -0.014960 -0.001110 0.016070 2.301372 2.096435 -0.016848 0.541299 1.852571 -0.284860 2.955110 0.000089 19 H -0.875229 -0.413643 9.734838 0.084182 1.460620 0.11214087E+02 0.11926688E+03 2.099132 1.940407 -1.105318 2.336763 0.995986 3.784171 10.869979 0.457401 1.259079 -0.714941 0.001215 0.040870 -0.024279 0.047553 0.005368 0.014561 -0.010965 -0.017072 0.005353 -0.023214 0.005937 0.017277 2.160343 1.659331 0.205855 -0.057664 2.846518 -0.464591 1.975181 0.001697 20 H 1.216689 5.647050 5.642685 0.093488 1.336695 0.10057946E+02 0.10333920E+03 1.926356 1.797024 -1.041866 2.372626 0.997242 3.535234 9.744678 0.495131 1.204009 -0.728303 -0.046976 -0.007421 -0.003514 0.047689 -0.005297 0.001058 -0.000986 0.017379 -0.055767 -0.018657 -0.000858 0.019515 1.960533 2.582850 0.293119 -0.059365 1.756034 0.013020 1.542714 0.000210 21 H 1.887726 7.864994 5.461830 0.130882 1.111073 0.81990370E+01 0.80645992E+02 1.749890 1.659646 -1.044494 2.392656 0.997464 3.380761 9.343601 0.494295 1.259794 -0.714734 -0.028229 0.028002 -0.001044 0.039775 -0.005932 -0.001232 -0.001337 0.006780 -0.055707 -0.018722 0.002601 0.016122 1.780398 1.852008 -0.449603 -0.034606 2.010860 -0.116038 1.478326 0.000508 22 H 5.729907 6.575044 5.460624 0.120835 1.276951 0.96549118E+01 0.10016240E+03 2.005078 1.863658 -1.286590 2.268339 0.994387 3.824304 11.303867 0.437657 1.349011 -0.693945 0.036808 0.000527 -0.003334 0.036963 -0.010556 -0.004737 -0.002410 0.010375 -0.035759 -0.014527 -0.003455 0.017982 2.070134 2.738158 0.314444 -0.016805 1.735096 -0.064177 1.737148 0.000136 23 H 4.931054 4.403251 5.729496 0.093132 1.443390 0.11082576E+02 0.11717554E+03 2.070175 1.920458 -1.017800 2.386635 0.997051 3.645087 10.339712 0.464205 1.247959 -0.718641 0.034054 -0.034478 0.008419 0.049187 -0.006708 -0.001583 -0.003563 0.013611 -0.062219 -0.021423 0.001497 0.019926 2.121367 2.121172 -0.546159 0.039212 2.556992 -0.120264 1.685937 0.000589 24 H 2.036701 9.193213 1.228610 0.082033 1.425975 0.11584084E+02 0.12470391E+03 2.091989 1.991927 -1.185014 2.300116 0.994395 3.918747 11.473965 0.442967 1.284448 -0.708543 -0.023089 -0.027895 -0.027053 0.045201 0.009459 0.010026 0.000469 -0.016054 0.001188 -0.017280 0.003087 0.014193 2.101031 2.096747 0.173642 0.483686 1.979316 0.302889 2.227029 0.000395 25 H 2.897926 8.114609 3.101066 0.121157 1.274329 0.99599112E+01 0.10408128E+03 1.991822 1.884157 -1.328236 2.244445 0.993878 3.896191 11.539567 0.438510 1.336626 -0.695893 -0.005378 -0.036334 0.000857 0.036739 0.006285 0.009105 0.002387 -0.019428 -0.013442 -0.015614 0.000412 0.015201 2.040084 1.579212 0.052749 -0.018765 2.694520 -0.384557 1.846519 0.001043 26 H 8.233798 -0.143041 4.338116 0.131570 1.274794 0.96061304E+01 0.98990260E+02 1.981357 1.846157 -1.052790 2.394495 0.996175 3.562937 10.311211 0.446727 1.330516 -0.700142 0.019478 0.021825 0.025630 0.038893 0.001267 0.013866 0.006063 -0.018572 0.013886 -0.019695 0.003366 0.016329 2.035539 1.977094 0.291389 0.484616 1.924722 0.358098 2.204802 -0.000042 27 H 7.325738 0.833249 2.464455 0.087002 1.459232 0.11302004E+02 0.12081010E+03 2.124829 1.967572 -1.127129 2.331019 0.995235 3.824820 11.126407 0.446088 1.284509 -0.709178 0.009155 0.045648 -0.002840 0.046644 0.002300 0.008692 -0.000329 -0.029410 0.000384 -0.018915 0.004086 0.014830 2.181571 1.755177 0.113999 -0.014047 2.897051 -0.341255 1.892484 0.000236 28 H -3.435358 3.945220 11.569916 0.089426 1.351744 0.10377449E+02 0.10859935E+03 2.022816 1.888558 -0.989864 2.400425 0.996752 3.706979 10.674271 0.454117 1.288847 -0.708490 0.004676 -0.025460 -0.038731 0.046585 0.006695 -0.005277 0.014181 0.002760 0.002376 -0.018452 0.004668 0.013784 2.061052 1.887616 -0.122700 -0.361212 1.849437 0.364197 2.446102 0.000039 29 H -2.630538 9.461403 0.462990 0.129421 1.316046 0.10046648E+02 0.10540347E+03 2.057415 1.908821 -1.386074 2.225932 0.993479 3.859383 11.520132 0.429271 1.360005 -0.691647 -0.018138 -0.025525 -0.017950 0.036094 0.004293 -0.004796 0.007473 -0.007953 -0.003600 -0.011413 0.001649 0.009764 2.128919 2.427671 0.663761 0.203072 2.162127 0.282173 1.796961 0.000746 30 H 1.968492 0.492239 3.240927 0.136424 0.954782 0.67612998E+01 0.65000409E+02 1.729787 1.616802 -1.327544 2.267707 0.992497 3.740097 11.100536 0.439446 1.449823 -0.672808 -0.014696 0.022483 0.029014 0.039538 0.007076 -0.009207 0.008820 0.005634 0.001717 -0.016933 0.006065 0.010867 1.789136 1.519007 -0.129874 -0.303167 1.668587 0.426504 2.179814 0.000147 31 H 4.034014 0.855453 2.234166 0.084749 1.345089 0.10556327E+02 0.11046607E+03 1.977579 1.874950 -1.010774 2.381417 0.997462 3.706283 10.522478 0.468697 1.248814 -0.717193 0.023109 0.031521 0.022089 0.044895 0.007250 -0.001609 0.015011 -0.001136 -0.000344 -0.017154 0.000824 0.016331 2.000384 2.199225 0.399954 0.197122 2.027606 0.248607 1.774323 0.000208 32 H 1.921089 2.701953 11.393884 0.090333 1.267129 0.96813296E+01 0.99839302E+02 1.946681 1.831149 -1.008672 2.389766 0.996650 3.742087 10.791076 0.457295 1.298804 -0.705228 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C 0.775200 -1.611712 6.619304 0.090083 33.138975 0.48959800E+03 0.11922667E+05 9.322397 7.672860 -0.607375 1.803221 0.997789 28.816137 85.836407 0.557784 0.450927 -1.037523 0.001226 -0.008465 -0.000270 0.008557 0.022758 0.016627 -0.012423 -0.036698 -0.059163 -0.040011 0.000605 0.039406 10.268381 10.826106 0.499540 -0.362003 13.387672 -2.715321 6.591365 0.010911 39 C -0.112797 -0.577964 6.545756 -0.200352 34.406980 0.48491641E+03 0.11803516E+05 9.323589 7.437458 -0.104968 1.926956 0.998829 31.416996 94.166208 0.588231 0.427773 -1.049221 0.003815 0.011786 -0.009449 0.015580 -0.004578 -0.006739 0.002714 0.078888 0.009110 -0.041350 0.001857 0.039493 10.351842 10.959367 1.487481 -0.303697 14.006102 -1.960127 6.090058 0.002787 40 C 0.372936 0.717708 6.395043 0.083973 26.352430 0.33674547E+03 0.74711875E+04 7.809882 6.181121 0.180697 2.069246 0.999716 26.532729 75.545868 0.648865 0.425465 -1.052252 0.046870 -0.012712 -0.016431 0.051267 -0.025327 0.004193 -0.007016 0.028271 0.083359 -0.043118 0.011928 0.031190 8.684234 9.222072 1.513344 -0.360001 12.012028 -1.308698 4.818602 0.009794 41 C 2.178231 -3.871220 10.179742 0.079465 26.033313 0.35370049E+03 0.79625687E+04 7.787243 6.362314 0.049727 2.019608 0.999575 27.226107 78.674343 0.633961 0.429167 -1.047570 -0.015562 -0.043658 -0.015623 0.048911 0.009643 -0.012529 0.025886 0.030926 -0.063041 -0.043675 0.014111 0.029564 8.609353 6.600125 -0.981117 2.998541 9.858574 -2.561718 9.369359 0.001044 42 C 1.667509 -3.215736 9.068085 -0.197212 33.032097 0.48791358E+03 0.11899585E+05 9.132371 7.498044 -0.240009 1.889829 0.997945 31.356548 94.200644 0.581210 0.432100 -1.046162 -0.010919 -0.009019 0.006217 0.015467 0.004805 -0.020955 0.006081 -0.010690 -0.063158 -0.033835 0.015668 0.018167 10.120819 7.076932 -0.717713 3.262237 11.416600 -3.218923 11.868924 0.003265 43 C 0.983743 -3.968995 8.122814 0.105733 32.114335 0.46157532E+03 0.11045126E+05 9.052939 7.373117 -0.322191 1.894723 0.999193 27.994989 81.916697 0.579545 0.441663 -1.045823 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7.876974 6.219337 0.275219 2.098943 0.999636 26.618997 75.861962 0.647092 0.425366 -1.052493 -0.005086 -0.040017 -0.026164 0.048081 -0.010139 0.022157 0.007638 -0.043620 0.060594 -0.042777 0.013555 0.029221 8.842203 12.148550 2.521566 -2.209529 6.598913 1.049928 7.779146 0.000479 47 C 6.761048 -4.301464 11.216646 -0.183292 32.985974 0.44335132E+03 0.10540327E+05 9.041392 7.079654 -0.010912 1.971700 0.998993 30.237822 89.227783 0.607705 0.423943 -1.052816 -0.001496 -0.012299 0.001981 0.012547 -0.002783 0.026020 -0.005383 -0.034053 -0.000043 -0.035907 0.011895 0.024012 10.208802 13.927296 3.200616 -2.931119 7.648198 1.386313 9.050913 0.001466 48 C 7.182723 -4.995060 10.101371 0.115648 32.078548 0.45073096E+03 0.10702997E+05 9.003931 7.262239 -0.195028 1.937311 0.999394 27.539641 79.818196 0.587845 0.438788 -1.049363 0.004700 -0.008499 0.006643 0.011766 -0.000505 -0.002390 0.008687 0.016438 -0.001122 -0.013732 0.004098 0.009634 10.182700 12.917231 3.518676 -2.522529 8.361849 1.682640 9.269021 0.017284 49 C 2.453031 5.852060 9.575685 -0.184125 35.010334 0.48802391E+03 0.11866873E+05 9.478404 7.491732 -0.072550 1.951930 0.997939 30.586551 90.845438 0.584058 0.431275 -1.049844 0.009650 -0.004666 0.009777 0.014508 -0.016182 -0.011925 0.005131 -0.026842 0.026165 -0.027556 0.003875 0.023681 10.742766 13.413488 2.574068 -3.296179 8.437310 2.024969 10.377501 0.000088 50 C 1.227569 5.636294 10.193005 0.066180 26.189620 0.35003415E+03 0.78303351E+04 7.724176 6.270361 0.292476 2.097445 0.999829 26.885779 76.509758 0.650025 0.421217 -1.056403 0.007332 0.034541 0.035715 0.050223 -0.009782 0.030875 0.004220 -0.045362 -0.013333 -0.045855 0.018571 0.027284 8.575181 11.315097 1.088712 -2.933653 6.156125 1.349021 8.254320 0.002842 51 C -0.493647 -2.688806 11.887016 0.058305 27.265673 0.37500488E+03 0.85827857E+04 8.124983 6.638986 -0.004150 1.998625 0.999170 27.859141 81.675571 0.607179 0.440756 -1.038644 -0.021658 0.046894 -0.034131 0.061912 -0.024037 0.009779 -0.009018 0.014357 0.097132 -0.041302 0.002957 0.038345 8.905212 6.825312 2.559049 1.924614 11.308311 -0.743080 8.582013 0.049170 52 C -1.264025 -3.693465 11.309485 -0.171349 32.264693 0.48852512E+03 0.11901629E+05 8.981513 7.503781 -0.125983 1.932814 0.997505 30.783665 92.009717 0.581677 0.432220 -1.047549 -0.006933 0.013413 -0.008345 0.017251 -0.012909 -0.023524 -0.015382 -0.021182 -0.081668 -0.045636 0.014905 0.030731 9.800091 8.667207 2.650797 2.834681 10.967439 -0.839477 9.765628 0.015782 53 C -1.895175 -3.447867 10.108606 0.076171 32.285664 0.46643933E+03 0.11206775E+05 9.140786 7.458950 -0.387043 1.883201 0.998143 28.074892 82.701191 0.569940 0.447292 -1.041031 0.000921 -0.003289 -0.001425 0.003701 0.018113 -0.000179 0.018630 -0.017073 -0.017334 -0.024622 -0.005532 0.030154 10.260627 9.586996 3.591421 2.315891 11.419863 -1.339858 9.775024 0.109180 54 C -1.762707 -2.195512 9.526252 -0.190479 33.040760 0.47268758E+03 0.11458758E+05 9.103233 7.338475 -0.135608 1.916039 0.998917 31.572264 95.144995 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0.33173466E+03 0.73122441E+04 7.603684 6.098093 0.229408 2.084070 0.999825 26.223311 73.753304 0.661025 0.420367 -1.058349 0.045434 -0.025994 -0.008673 0.053058 -0.004791 0.006496 0.014735 0.057860 0.082878 -0.046289 0.013947 0.032342 8.341165 8.527612 0.800116 -0.235353 11.949526 -0.945350 4.546357 0.000143 58 C 2.531421 7.167412 5.501618 -0.200188 33.353260 0.47877838E+03 0.11558088E+05 9.029308 7.338315 0.093943 1.993594 0.999429 30.686355 90.086651 0.601541 0.421783 -1.058298 0.008144 -0.004141 -0.001371 0.009239 -0.036747 -0.001522 -0.001988 0.017704 0.001194 -0.038160 0.000560 0.037599 9.893018 10.341168 1.193713 -0.882833 13.565104 -2.016513 5.772784 0.009252 59 C 3.906409 7.447586 5.437716 0.090083 33.138961 0.48959776E+03 0.11922660E+05 9.322397 7.672860 -0.607377 1.803221 0.997789 28.816129 85.836394 0.557784 0.450927 -1.037523 -0.001226 0.008465 0.000270 0.008558 0.022758 0.016627 -0.012423 -0.036698 -0.059160 -0.040011 0.000605 0.039406 10.268381 10.826105 0.499540 -0.362004 13.387672 -2.715321 6.591365 0.010912 60 C 4.794406 6.413838 5.511264 -0.200352 34.406963 0.48491612E+03 0.11803507E+05 9.323586 7.437456 -0.104969 1.926956 0.998829 31.416983 94.166160 0.588231 0.427773 -1.049221 -0.003815 -0.011786 0.009449 0.015581 -0.004578 -0.006740 0.002715 0.078888 0.009110 -0.041350 0.001857 0.039493 10.351839 10.959364 1.487481 -0.303697 14.006098 -1.960126 6.090056 0.002787 61 C 4.308673 5.118166 5.661977 0.083973 26.352414 0.33674521E+03 0.74711805E+04 7.809880 6.181119 0.180697 2.069246 0.999716 26.532715 75.545820 0.648865 0.425465 -1.052252 -0.046869 0.012712 0.016431 0.051267 -0.025327 0.004193 -0.007016 0.028272 0.083361 -0.043119 0.011928 0.031190 8.684231 9.222069 1.513345 -0.360001 12.012024 -1.308698 4.818601 0.009795 62 C 2.503378 9.707094 1.877278 0.079465 26.033314 0.35370052E+03 0.79625694E+04 7.787243 6.362314 0.049726 2.019608 0.999575 27.226109 78.674349 0.633961 0.429167 -1.047570 0.015562 0.043658 0.015623 0.048911 0.009643 -0.012529 0.025886 0.030925 -0.063040 -0.043675 0.014111 0.029564 8.609353 6.600125 -0.981117 2.998541 9.858573 -2.561718 9.369359 0.001044 63 C 3.014100 9.051610 2.988935 -0.197212 33.032094 0.48791357E+03 0.11899585E+05 9.132371 7.498044 -0.240010 1.889829 0.997945 31.356546 94.200640 0.581210 0.432100 -1.046162 0.010918 0.009019 -0.006217 0.015467 0.004805 -0.020955 0.006081 -0.010689 -0.063159 -0.033835 0.015668 0.018167 10.120818 7.076932 -0.717713 3.262237 11.416599 -3.218923 11.868924 0.003265 64 C 3.697866 9.804869 3.934206 0.105733 32.114338 0.46157542E+03 0.11045128E+05 9.052940 7.373118 -0.322192 1.894723 0.999193 27.994992 81.916708 0.579545 0.441663 -1.045823 0.003130 -0.000712 -0.002297 0.003947 0.005045 0.012620 -0.011388 0.003272 0.017597 -0.019424 0.001973 0.017452 10.198132 6.843652 -0.013481 2.854866 12.231275 -2.997565 11.519470 0.006803 65 C 7.750936 -0.673056 3.714768 -0.187259 33.710736 0.46292963E+03 0.11149730E+05 9.255657 7.304766 -0.146327 1.924745 0.998033 30.889769 92.404712 0.588339 0.432244 -1.045431 0.005178 -0.008573 -0.007599 0.012571 0.002682 0.005171 0.034308 0.018036 0.020933 -0.038451 0.004394 0.034056 10.370836 7.604677 -0.257004 3.580389 11.773671 -2.665731 11.734160 0.000213 66 C 7.212157 -0.100328 2.595876 0.072536 26.553687 0.35022852E+03 0.78710663E+04 7.923688 6.358548 0.099536 2.039810 0.999087 27.161473 78.619319 0.629547 0.432908 -1.044492 -0.009664 -0.045867 -0.024916 0.053085 0.008346 -0.022981 0.011856 -0.010465 -0.056673 -0.037106 0.017686 0.019419 8.776243 6.833169 -0.112523 3.222895 9.261297 -2.064156 10.234262 0.006439 67 C -0.869568 10.423086 0.284546 0.076806 26.702716 0.34100209E+03 0.75881314E+04 7.876974 6.219337 0.275219 2.098943 0.999636 26.618994 75.861951 0.647092 0.425366 -1.052493 0.005086 0.040017 0.026164 0.048081 -0.010139 0.022157 0.007638 -0.043620 0.060593 -0.042777 0.013555 0.029221 8.842203 12.148550 2.521566 -2.209529 6.598913 1.049928 7.779146 0.000479 68 C -2.079439 10.137338 0.840374 -0.183292 32.985980 0.44335141E+03 0.10540330E+05 9.041393 7.079654 -0.010911 1.971700 0.998993 30.237826 89.227797 0.607705 0.423943 -1.052816 0.001496 0.012299 -0.001981 0.012547 -0.002783 0.026020 -0.005383 -0.034053 -0.000043 -0.035907 0.011895 0.024012 10.208804 13.927298 3.200617 -2.931119 7.648199 1.386313 9.050914 0.001466 69 C 1.391283 -0.998117 1.955649 0.115648 32.078551 0.45073101E+03 0.10702998E+05 9.003931 7.262239 -0.195029 1.937311 0.999394 27.539643 79.818200 0.587845 0.438788 -1.049363 -0.004700 0.008499 -0.006643 0.011767 -0.000505 -0.002390 0.008687 0.016438 -0.001122 -0.013732 0.004098 0.009634 10.182701 12.917232 3.518676 -2.522528 8.361850 1.682640 9.269021 0.017284 70 C 2.228578 -0.016186 2.481335 -0.184125 35.010332 0.48802386E+03 0.11866871E+05 9.478404 7.491731 -0.072550 1.951930 0.997939 30.586549 90.845431 0.584058 0.431275 -1.049844 -0.009650 0.004666 -0.009777 0.014508 -0.016182 -0.011925 0.005131 -0.026841 0.026164 -0.027556 0.003875 0.023681 10.742766 13.413488 2.574068 -3.296179 8.437311 2.024970 10.377501 0.000087 71 C 3.454040 0.199580 1.864015 0.066180 26.189622 0.35003417E+03 0.78303355E+04 7.724176 6.270361 0.292476 2.097445 0.999829 26.885779 76.509754 0.650025 0.421217 -1.056403 -0.007332 -0.034541 -0.035715 0.050223 -0.009782 0.030875 0.004220 -0.045362 -0.013333 -0.045855 0.018571 0.027284 8.575181 11.315097 1.088712 -2.933653 6.156125 1.349021 8.254319 0.002842 72 C 5.175256 8.524680 0.170004 0.058304 27.265718 0.37500563E+03 0.85828067E+04 8.124988 6.638989 -0.004147 1.998626 0.999170 27.859179 81.675686 0.607180 0.440755 -1.038644 0.021658 -0.046895 0.034131 0.061913 -0.024037 0.009781 -0.009019 0.014356 0.097134 -0.041302 0.002955 0.038347 8.905217 6.825315 2.559049 1.924616 11.308317 -0.743081 8.582019 0.049170 73 C 5.945634 9.529339 0.747535 -0.171349 32.264757 0.48852632E+03 0.11901666E+05 8.981523 7.503789 -0.125982 1.932814 0.997505 30.783713 92.009891 0.581677 0.432220 -1.047549 0.006934 -0.013413 0.008346 0.017252 -0.012908 -0.023523 -0.015383 -0.021184 -0.081669 -0.045636 0.014904 0.030732 9.800102 8.667217 2.650801 2.834685 10.967452 -0.839477 9.765639 0.015782 74 C 6.576784 9.283741 1.948414 0.076170 32.285730 0.46644043E+03 0.11206807E+05 9.140791 7.458953 -0.387041 1.883201 0.998143 28.074932 82.701298 0.569941 0.447292 -1.041032 -0.000922 0.003288 0.001425 0.003700 0.018114 -0.000177 0.018629 -0.017076 -0.017332 -0.024621 -0.005535 0.030156 10.260634 9.587002 3.591425 2.315893 11.419871 -1.339857 9.775029 0.109181 75 C 6.444316 8.031386 2.530768 -0.190479 33.040832 0.47268885E+03 0.11458797E+05 9.103246 7.338484 -0.135608 1.916039 0.998917 31.572317 95.145196 0.591390 0.427237 -1.047156 0.002820 0.004897 -0.015725 0.016710 -0.031894 0.001694 -0.019835 0.046976 0.032814 -0.049898 0.011251 0.038647 10.061566 8.340159 3.256166 2.419792 11.603055 -0.918415 10.241485 0.008775 76 C 5.656069 7.100934 1.911038 0.045982 27.133912 0.36485197E+03 0.82853337E+04 8.033855 6.486153 0.075612 2.019440 0.999520 27.839370 81.043747 0.623769 0.432403 -1.044629 -0.013824 0.033866 -0.055668 0.066610 -0.009296 -0.013810 -0.035225 -0.024519 0.001916 -0.039547 -0.002488 0.042035 8.781921 6.997249 2.467431 2.545609 10.237943 -0.062618 9.110570 0.051521 77 C 0.390328 2.820503 3.647249 0.293834 36.604269 0.39328771E+03 0.91414874E+04 10.030876 7.155199 -0.125580 1.957775 0.999024 27.454904 82.064337 0.539803 0.488162 -1.008854 0.000874 0.006781 -0.009925 0.012052 -0.027716 -0.118133 -0.027011 -0.117291 -0.082022 -0.161035 0.078503 0.082532 11.790984 12.353674 2.247941 7.579865 7.562228 2.796838 15.457049 0.000938 78 S 0.193882 -3.290590 6.698036 -0.047046 149.762121 0.34008596E+04 0.12660847E+06 19.762477 16.120052 0.945543 1.970121 0.999723 69.853399 211.421139 0.574191 0.286534 -1.234035 0.017784 0.055207 0.056059 0.080664 0.101342 0.227488 -0.253039 -0.479482 -0.227216 -0.453495 0.043486 0.410008 23.292606 16.775900 1.741143 5.146442 24.982009 -9.665759 28.119910 0.002688 79 S 4.787071 7.099579 9.208911 -0.027494 152.266429 0.35798464E+04 0.13449703E+06 19.865601 16.494540 1.158948 2.036471 0.999957 68.634466 206.196507 0.572019 0.285002 -1.240236 0.007263 -0.000442 0.054334 0.054819 0.330623 -0.094260 0.189507 0.188983 -0.298816 -0.427017 0.029875 0.397142 23.359525 32.030448 11.790609 -2.723574 19.599141 1.564332 18.448984 0.020078 80 S 5.411390 3.341746 9.514194 -0.470060 204.466308 0.51542891E+04 0.21305561E+06 23.856077 19.858746 1.026878 1.908698 0.999888 85.476330 273.230096 0.516435 0.286924 -1.232749 0.053578 0.054741 0.116431 0.139368 0.155122 0.391455 0.134478 0.380091 0.467481 -0.323400 -0.252151 0.575551 26.738118 28.549975 4.431329 13.315224 19.329019 5.467800 32.335359 0.002942 81 S 4.487727 9.126464 5.358984 -0.047046 149.762096 0.34008590E+04 0.12660844E+06 19.762476 16.120051 0.945541 1.970121 0.999723 69.853390 211.421114 0.574191 0.286534 -1.234035 -0.017784 -0.055207 -0.056058 0.080664 0.101342 0.227488 -0.253039 -0.479483 -0.227215 -0.453495 0.043486 0.410009 23.292605 16.775899 1.741142 5.146441 24.982006 -9.665759 28.119909 0.002689 82 S -0.105462 -1.263705 2.848109 -0.027494 152.266535 0.35798488E+04 0.13449714E+06 19.865606 16.494543 1.158950 2.036471 0.999957 68.634503 206.196623 0.572019 0.285002 -1.240236 -0.007262 0.000442 -0.054333 0.054818 0.330622 -0.094259 0.189506 0.188982 -0.298813 -0.427015 0.029875 0.397140 23.359532 32.030458 11.790616 -2.723570 19.599151 1.564336 18.448988 0.020078 83 S -0.729781 2.494128 2.542826 -0.470061 204.466298 0.51542888E+04 0.21305560E+06 23.856076 19.858746 1.026879 1.908698 0.999888 85.476326 273.230082 0.516435 0.286924 -1.232749 -0.053578 -0.054740 -0.116432 0.139368 0.155122 0.391455 0.134479 0.380091 0.467482 -0.323400 -0.252150 0.575551 26.738117 28.549975 4.431329 13.315224 19.329020 5.467800 32.335356 0.002942 84 N 1.672243 0.997819 6.340787 -0.203896 37.349752 0.52631037E+03 0.12805520E+05 9.525275 7.543736 -0.206285 1.956324 0.998939 28.144974 78.771203 0.620852 0.405473 -1.085833 -0.041098 -0.126727 0.010228 0.133617 -0.030915 0.025175 -0.003857 0.090858 0.075447 -0.067684 0.007258 0.060426 10.925314 11.532283 1.649930 0.141422 15.253123 -1.024862 5.990536 0.030211 85 N 2.047937 -5.189146 10.387123 -0.225718 37.263431 0.55874225E+03 0.13789538E+05 9.463055 7.724716 -0.214004 1.944213 0.999058 28.694187 80.693966 0.619702 0.400484 -1.089976 -0.049372 0.053139 -0.100731 0.124129 0.026518 -0.002905 0.019183 -0.015234 -0.070238 -0.035612 -0.006639 0.042251 10.828621 9.287587 -0.680380 4.044254 11.422410 -2.893603 11.775867 0.000539 86 N 4.708737 -5.527977 11.282959 -0.235916 38.113199 0.56624671E+03 0.14000094E+05 9.569281 7.758007 -0.144512 1.964266 0.999194 28.733037 80.475089 0.621520 0.398590 -1.092931 0.112842 0.020986 -0.055426 0.127459 0.001856 0.024873 0.024052 -0.032816 0.049019 -0.038228 -0.004844 0.043073 11.023769 15.352658 1.920763 -2.620132 7.729305 1.310434 9.989345 -0.003250 87 N -0.326282 -1.490328 11.313102 -0.220007 39.202719 0.55259265E+03 0.13636382E+05 9.835217 7.693147 -0.197912 1.943501 0.999151 29.126572 82.621887 0.617985 0.401637 -1.086293 -0.075782 -0.085346 -0.051378 0.125166 0.015180 0.029951 -0.049005 -0.022778 0.061672 -0.062895 -0.000313 0.063209 11.347908 8.592120 3.701167 3.012492 14.597273 0.102819 10.854332 0.080255 88 N 3.479684 2.800494 7.621242 -0.543368 61.913494 0.74816734E+03 0.19806545E+05 12.797098 8.875317 0.220613 2.013121 0.999322 33.917617 97.882887 0.585998 0.394821 -1.096953 -0.005215 -0.007392 -0.005027 0.010349 -0.004726 -0.056707 -0.029428 -0.111576 -0.039957 -0.093640 0.019016 0.074624 15.578464 14.780398 3.494952 10.127971 10.833013 3.783959 21.121980 0.013153 89 N 3.009366 4.838055 5.716233 -0.203896 37.349743 0.52631022E+03 0.12805516E+05 9.525275 7.543737 -0.206285 1.956324 0.998939 28.144968 78.771190 0.620852 0.405474 -1.085832 0.041098 0.126727 -0.010228 0.133617 -0.030915 0.025175 -0.003857 0.090858 0.075449 -0.067684 0.007258 0.060426 10.925314 11.532281 1.649929 0.141421 15.253125 -1.024863 5.990536 0.030212 90 N 6.526069 -0.804031 1.669897 -0.225718 37.263439 0.55874242E+03 0.13789544E+05 9.463056 7.724717 -0.214005 1.944213 0.999058 28.694192 80.693985 0.619702 0.400484 -1.089976 0.049372 -0.053139 0.100731 0.124129 0.026518 -0.002905 0.019183 -0.015233 -0.070238 -0.035612 -0.006639 0.042251 10.828623 9.287589 -0.680380 4.044254 11.422411 -2.893604 11.775868 0.000539 91 N -0.027128 11.363851 0.774061 -0.235916 38.113195 0.56624661E+03 0.14000091E+05 9.569280 7.758007 -0.144511 1.964266 0.999194 28.733034 80.475076 0.621520 0.398590 -1.092932 -0.112842 -0.020986 0.055426 0.127459 0.001856 0.024873 0.024052 -0.032816 0.049019 -0.038228 -0.004844 0.043073 11.023768 15.352657 1.920763 -2.620132 7.729305 1.310434 9.989343 -0.003250 92 N 5.007891 7.326202 0.743918 -0.220007 39.202777 0.55259357E+03 0.13636410E+05 9.835226 7.693152 -0.197914 1.943500 0.999151 29.126604 82.621998 0.617985 0.401637 -1.086293 0.075782 0.085347 0.051378 0.125167 0.015181 0.029953 -0.049006 -0.022780 0.061673 -0.062898 -0.000312 0.063210 11.347919 8.592126 3.701172 3.012494 14.597291 0.102821 10.854341 0.080255 93 N 1.201925 3.035380 4.435778 -0.543368 61.913493 0.74816745E+03 0.19806548E+05 12.797098 8.875317 0.220613 2.013121 0.999322 33.917618 97.882889 0.585998 0.394821 -1.096953 0.005215 0.007392 0.005027 0.010350 -0.004726 -0.056707 -0.029428 -0.111576 -0.039957 -0.093640 0.019016 0.074624 15.578464 14.780399 3.494953 10.127970 10.833015 3.783959 21.121977 0.013154 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.171118 The total net atomic charge of the unit cell is 0.000002 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= 51888 The rms potential error without charges in kcal/mol is= 5.39732 The rms potential error with partial charges in kcal/mol is= 0.93286 The RRMSE value at monopole order= 0.17284 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.93804 The RRMSE value at monopole order with cloud penetration is= 0.17380 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.99637 The RRMSE value at dipole order= 0.18460 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.99489 The RRMSE value at dipole order with cloud penetration= 0.18433 ****************************************************** 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.