288 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 18.413000 0.000000 0.000000 }, { 9.206522 22.887745 0.000000 }, { 9.206522 6.310359 22.000641 }] Cu 29.884331 17.413792 21.036353 0.867848 Cu 19.277410 11.309700 1.305298 0.874709 Cu 11.471311 11.784312 0.964288 0.868224 Cu 19.277246 17.888404 20.695343 0.875677 Cu 11.471311 4.175955 11.061702 0.868239 Cu 19.277338 24.825148 11.488955 0.875598 Cu 29.884331 25.022149 10.938939 0.867857 Cu 19.277318 4.372956 10.511686 0.874757 Cu 33.280432 26.256687 19.784296 0.862674 Cu 33.297553 24.138365 18.188150 0.868395 Cu 14.867397 2.941417 2.216345 0.863420 Cu 14.884524 5.059739 3.812491 0.870059 H 18.435136 25.492834 21.881838 0.124632 H 11.767765 16.195301 0.917427 0.126124 H 17.956393 21.819359 20.341793 0.130198 H 9.808626 19.856932 1.993258 0.118062 H 14.433971 19.530849 2.316667 0.109370 H 13.261061 18.094739 0.972428 0.112368 H 20.832487 18.850682 0.376211 0.121190 H 18.915691 15.570034 1.650048 0.121714 H 30.712920 21.617831 20.572799 0.134332 H 17.313762 17.119743 2.321068 0.110861 H 16.229239 18.412101 3.874313 0.114835 H 20.574707 19.417482 2.527874 0.119340 H 26.752277 17.242551 18.165929 0.127577 H 22.745609 17.792048 17.959123 0.124510 H 24.575864 17.606399 21.565028 0.132365 H 24.076869 19.467865 16.221073 0.116287 H 26.185153 16.196961 13.794402 0.106744 H 25.778227 15.854957 15.961465 0.113864 H 18.435099 3.705270 0.118803 0.124366 H 11.767776 13.002803 21.083214 0.126180 H 17.956366 7.378745 1.658848 0.130528 H 9.808629 9.341172 20.007383 0.118525 H 14.433974 9.667255 19.683974 0.108983 H 13.261069 11.103365 21.028213 0.112872 H 20.832494 10.347422 21.624430 0.121212 H 18.915703 13.628070 20.350593 0.122155 H 12.299892 7.580273 1.427842 0.133121 H 17.313770 12.078361 19.679573 0.110627 H 16.229242 10.786003 18.126328 0.115169 H 20.574710 9.780622 19.472767 0.119870 H 8.339262 11.955553 3.834712 0.127612 H 22.745593 11.406056 4.041518 0.124641 H 6.162843 11.591705 0.435613 0.133172 H 5.663852 9.730239 5.779568 0.114944 H 7.772146 13.001143 8.206239 0.107147 H 7.365217 13.343147 6.039176 0.114311 H 18.435099 1.135775 3.528903 0.124365 H 11.767776 23.851044 6.685995 0.126180 H 17.956366 3.628940 6.635393 0.130528 H 9.808629 21.807366 3.462901 0.118526 H 14.433974 21.586396 3.865513 0.108984 H 13.261069 23.274482 4.875342 0.112873 H 20.832494 23.639171 3.984316 0.121212 H 18.915703 23.319210 7.489018 0.122157 H 12.299892 3.462450 6.892801 0.133120 H 17.313770 22.246930 6.184380 0.110628 H 16.229242 20.397572 5.370356 0.115170 H 20.574710 21.414632 4.032717 0.119870 H 8.339262 6.982337 10.434904 0.127610 H 22.745593 7.029626 9.849687 0.124640 H 6.162843 3.614667 11.022321 0.133171 H 5.663852 8.238274 7.759626 0.114943 H 7.772146 11.472708 10.234698 0.107148 H 7.365217 9.483931 11.160925 0.114312 H 18.435136 28.062329 18.471738 0.124631 H 11.767765 5.347060 15.314646 0.126122 H 17.956393 25.569164 15.365248 0.130199 H 9.808626 7.390738 18.537740 0.118062 H 14.433971 7.611708 18.135128 0.109370 H 13.261061 5.923622 17.125299 0.112369 H 20.832487 5.558933 18.016325 0.121191 H 18.915691 5.878894 14.511623 0.121715 H 30.712920 25.735654 15.107840 0.134333 H 17.313762 6.951174 15.816261 0.110862 H 16.229239 8.800532 16.630285 0.114837 H 20.574707 7.783472 17.967924 0.119340 H 26.752277 22.215767 11.565737 0.127576 H 22.745609 22.168478 12.150954 0.124510 H 24.575864 25.583437 10.978320 0.132364 H 24.076869 20.959830 14.241015 0.116287 H 26.185153 17.725396 11.765943 0.106743 H 25.778227 19.714173 10.839716 0.113863 C 16.778884 24.196450 20.332112 0.614483 C 17.981621 23.704747 21.046033 -0.003072 C 18.712619 24.588187 21.815176 -0.153730 C 10.629290 17.862806 0.483794 0.075833 C 11.020381 16.501359 0.416472 -0.153155 C 19.526655 21.941587 21.632130 -0.002836 C 18.419481 22.411088 20.924590 -0.118571 C 19.842621 20.480714 21.655451 0.609685 C 11.427127 18.811804 1.365800 0.073075 C 10.755606 19.809915 2.062340 -0.204686 C 13.493988 19.638183 2.226465 -0.142030 C 12.790425 18.762076 1.459743 -0.142446 C 31.565812 24.134100 20.435515 0.598476 C 30.525294 23.484001 21.332922 -0.003413 C 20.657378 17.918403 0.309769 -0.147740 C 19.749985 17.339196 1.187815 0.078264 C 19.531422 15.989423 1.060651 -0.143562 C 20.167405 15.220293 0.115503 -0.005410 C 30.274875 22.136654 21.236559 -0.124746 C 20.015128 13.713385 0.082062 0.605693 C 19.063182 18.164968 2.241865 0.080134 C 17.758437 17.877357 2.679458 -0.143717 C 17.106986 18.646949 3.599085 -0.145286 C 19.678730 19.234213 2.782641 -0.202170 C 27.118146 17.423170 20.773005 0.604968 C 25.851699 17.461222 19.960082 -0.013541 C 25.914855 17.393590 18.588782 -0.143703 C 24.770486 17.540354 17.807759 0.079709 C 23.538657 17.699018 18.475038 -0.149554 C 23.441438 17.726480 19.882639 -0.013186 C 24.609927 17.600165 20.615261 -0.113266 C 22.172230 17.855811 20.578520 0.603786 C 24.867890 17.665956 16.348896 0.085571 C 24.510863 18.791652 15.716378 -0.204353 C 25.752448 16.883546 14.288976 -0.136814 C 25.514921 16.674181 15.561933 -0.145416 C 16.778852 5.001654 1.668529 0.616174 C 17.981589 5.493357 0.954608 -0.001631 C 18.712584 4.609917 0.185465 -0.154439 C 29.042299 11.335298 21.516847 0.075681 C 29.433392 12.696745 21.584169 -0.153162 C 19.526625 7.256517 0.368511 -0.004179 C 18.419452 6.787016 1.076051 -0.118450 C 19.842594 8.717390 0.345190 0.612368 C 11.427133 10.386300 20.634841 0.073860 C 10.755609 9.388189 19.938301 -0.205446 C 13.493991 9.559921 19.774176 -0.141682 C 12.790431 10.436028 20.540898 -0.143192 C 13.152780 5.064004 1.565126 0.596965 C 12.112262 5.714103 0.667719 -0.003816 C 20.657387 11.279701 21.690872 -0.148160 C 19.749994 11.858908 20.812826 0.080252 C 19.531433 13.208681 20.939990 -0.144961 C 20.167420 13.977811 21.885138 -0.005127 C 11.861846 7.061450 0.764082 -0.123202 C 20.015146 15.484719 21.918579 0.603229 C 19.063188 11.033136 19.758776 0.078475 C 17.758443 11.320747 19.321183 -0.142770 C 17.106989 10.551155 18.401556 -0.146342 C 19.678733 9.963891 19.218000 -0.201240 C 8.705126 11.774934 1.227636 0.604987 C 7.438681 11.736882 2.040559 -0.013669 C 7.501838 11.804514 3.411859 -0.142961 C 6.357471 11.657750 4.192882 0.080926 C 23.538640 11.499086 3.525603 -0.150891 C 23.441419 11.471624 2.118002 -0.011143 C 6.196907 11.597939 1.385380 -0.115259 C 22.172210 11.342293 1.422121 0.604586 C 6.454876 11.532148 5.651745 0.081300 C 6.097848 10.406452 6.284263 -0.200478 C 7.339439 12.314558 7.711665 -0.137415 C 7.101911 12.523923 6.438708 -0.144703 C 16.778852 2.982860 4.347767 0.616174 C 17.981589 2.432177 5.017246 -0.001632 C 18.712584 1.449273 4.380108 -0.154442 C 29.042299 23.808124 4.963565 0.075680 C 29.433392 24.248200 6.253682 -0.153164 C 19.526625 2.354915 6.873660 -0.004174 C 18.419452 2.905587 6.227281 -0.118449 C 19.842594 2.735274 8.284341 0.612350 C 11.427133 22.698656 4.294525 0.073862 C 10.755609 21.753925 3.527143 -0.205446 C 13.493991 21.643509 3.737469 -0.141682 C 12.790431 22.622065 4.368227 -0.143191 C 13.152780 2.900655 4.436209 0.596965 C 12.112262 2.217270 5.308535 -0.003815 C 20.657387 23.960075 4.862142 -0.148158 C 19.749994 23.275754 5.660985 0.080253 C 19.531433 23.770134 6.923382 -0.144960 C 20.167420 24.890705 7.402116 -0.005128 C 11.861846 2.681373 6.577092 -0.123202 C 20.015146 25.338318 8.841398 0.603252 C 19.063188 22.034884 5.157830 0.078473 C 17.758443 21.693549 5.554942 -0.142771 C 17.106989 20.597382 5.068728 -0.146341 C 19.678733 21.220268 4.279125 -0.201240 C 8.705126 4.426510 10.980080 0.604971 C 7.438681 5.197435 10.719372 -0.013668 C 7.501838 6.534231 10.406303 -0.142963 C 6.357471 7.244518 10.049893 0.080925 C 23.538640 6.559357 10.081354 -0.150891 C 23.441419 5.198741 10.443044 -0.011140 C 6.196907 4.529342 10.766454 -0.115260 C 22.172210 4.494175 10.510586 0.604582 C 6.454876 8.612208 9.526938 0.081302 C 6.097848 8.909846 8.270481 -0.200478 C 7.339439 10.808005 9.711083 -0.137416 C 7.101911 9.642110 10.263299 -0.144702 C 16.778884 26.215244 17.652874 0.614483 C 17.981621 26.765927 16.983395 -0.003074 C 18.712619 27.748831 17.620533 -0.153734 C 10.629290 5.389980 17.037076 0.075831 C 11.020381 4.949904 15.746959 -0.153160 C 19.526655 26.843189 15.126981 -0.002832 C 18.419481 26.292517 15.773360 -0.118567 C 19.842621 26.462830 13.716300 0.609725 C 11.427127 6.499448 17.706116 0.073076 C 10.755606 7.444179 18.473498 -0.204686 C 13.493988 7.554595 18.263172 -0.142031 C 12.790425 6.576039 17.632414 -0.142445 C 31.565812 26.297449 17.564432 0.598476 C 30.525294 26.980834 16.692106 -0.003412 C 20.657378 5.238029 17.138499 -0.147737 C 19.749985 5.922350 16.339656 0.078265 C 19.531422 5.427970 15.077259 -0.143562 C 20.167405 4.307399 14.598525 -0.005415 C 30.274875 26.516731 15.423549 -0.124743 C 20.015128 3.859786 13.159243 0.605714 C 19.063182 7.163220 16.842811 0.080132 C 17.758437 7.504555 16.445699 -0.143718 C 17.106986 8.600722 16.931913 -0.145285 C 19.678730 7.977836 17.721516 -0.202169 C 27.118146 24.771594 11.020561 0.604978 C 25.851699 24.000669 11.281269 -0.013541 C 25.914855 22.663873 11.594338 -0.143702 C 24.770486 21.953586 11.950748 0.079710 C 23.538657 22.638747 11.919287 -0.149553 C 23.441438 23.999363 11.557597 -0.013188 C 24.609927 24.668762 11.234187 -0.113265 C 22.172230 24.703929 11.490055 0.603783 C 24.867890 20.585896 12.473703 0.085569 C 24.510863 20.288258 13.730160 -0.204353 C 25.752448 18.390099 12.289558 -0.136814 C 25.514921 19.555994 11.737342 -0.145416 C 24.743418 19.031032 14.339798 0.098784 C 25.397078 18.067203 13.613557 0.076257 C 24.743405 10.167072 7.660843 0.096804 C 6.984068 11.130901 8.387084 0.077903 C 11.412399 20.739316 2.851283 0.103979 C 12.846772 20.708813 2.891764 0.071396 C 17.722534 19.771694 4.135460 0.080495 C 19.055636 20.092963 3.709088 0.095520 C 11.412399 8.458788 19.149358 0.103979 C 12.846772 8.489291 19.108877 0.071397 C 17.722534 9.426410 17.865181 0.080495 C 19.055636 9.105141 18.291553 0.095520 O 11.307989 13.713565 0.583017 -0.528489 O 19.341418 19.822283 20.698863 -0.537704 O 34.693630 25.241385 20.736264 -0.536568 O 16.335314 23.478556 19.390045 -0.539109 O 31.925972 25.307880 20.774985 -0.530194 O 31.961322 23.489465 19.432066 -0.521757 O 19.345816 13.228284 1.019290 -0.530959 O 29.786008 19.392148 21.164617 -0.534658 O 28.172474 17.368413 20.131247 -0.522210 O 17.796912 11.204193 0.032561 -0.541540 O 21.102618 17.807839 19.897380 -0.539577 O 22.245883 18.019290 21.832336 -0.527007 O 29.721006 15.484539 21.417624 -0.529392 O 19.341393 9.375821 1.301778 -0.538820 O 16.280595 3.956719 1.264377 -0.537682 O 16.335284 5.719548 2.610596 -0.540793 O 13.512937 3.890224 1.225656 -0.529603 O 13.548293 5.708639 2.568575 -0.520957 O 19.345833 15.969820 20.981351 -0.530105 O 11.372984 9.805956 0.836024 -0.533909 O 9.759455 11.829691 1.869394 -0.521840 O 8.590412 11.683552 -0.032561 -0.542127 O 21.102599 11.390265 2.103261 -0.540256 O 22.245861 11.178814 0.168305 -0.527296 O 29.721006 24.856730 8.979342 -0.529394 O 19.341393 3.836321 8.653512 -0.538793 O 16.280595 2.306274 3.454761 -0.537683 O 16.335284 4.086344 4.778099 -0.540792 O 13.512937 2.250721 3.401519 -0.529603 O 13.548293 4.042944 4.779199 -0.520956 O 19.345833 24.571163 9.566099 -0.530124 O 11.372984 3.507212 9.195388 -0.533908 O 9.759455 5.058492 10.855776 -0.521839 O 8.590412 3.189962 11.239687 -0.542066 O 21.102599 5.162141 10.368902 -0.540272 O 22.245861 3.243882 10.699132 -0.527297 O 11.307989 4.341374 13.021299 -0.528493 O 19.341418 25.361783 13.347129 -0.537780 O 34.693630 26.891830 18.545880 -0.536569 O 16.335314 25.111760 17.222542 -0.539108 O 31.925972 26.947383 18.599122 -0.530194 O 31.961322 25.155160 17.221442 -0.521756 O 19.345816 4.626941 12.434542 -0.531010 O 29.786008 25.690892 12.805253 -0.534660 O 28.172474 24.139612 11.144865 -0.522212 O 17.796912 3.120397 10.760954 -0.541569 O 21.102618 24.035963 11.631739 -0.539542 O 22.245883 25.954222 11.301509 -0.527005 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 29.884331 17.413792 21.036353 0.867848 50.006091 0.73197156E+03 0.18369230E+05 11.849689 9.344645 1.055469 2.272847 0.996514 39.602294 95.133057 0.545565 0.447366 -1.115474 0.077022 -0.008855 -0.120293 0.143113 0.007335 0.073109 -0.013327 -0.057092 -0.219748 -0.117508 0.051059 0.066448 15.988350 17.724191 1.431203 5.952883 19.587078 -0.172255 10.653781 0.653118 2 Cu 19.277410 11.309700 1.305298 0.874709 49.582570 0.72650793E+03 0.18200844E+05 11.785441 9.309320 1.124731 2.295338 0.996727 39.536479 94.941911 0.546548 0.447329 -1.115323 -0.078876 0.009315 0.125126 0.148204 0.008015 0.083517 -0.010840 -0.039675 -0.195417 -0.119403 0.053390 0.066013 15.944747 15.735640 1.654783 4.917961 21.956281 -0.247989 10.142319 -0.645571 3 Cu 11.471311 11.784312 0.964288 0.868224 50.020603 0.73224829E+03 0.18378785E+05 11.855377 9.349312 1.042268 2.269246 0.996367 39.593721 95.133982 0.545149 0.447643 -1.115248 0.077108 0.008811 0.119711 0.142668 -0.007477 -0.073449 -0.013241 -0.057274 -0.221942 -0.118269 0.051381 0.066888 15.996417 17.729120 -1.432505 -5.953469 19.602773 -0.172400 10.657357 0.653543 4 Cu 19.277246 17.888404 20.695343 0.875677 49.520217 0.72541225E+03 0.18166486E+05 11.776482 9.302786 1.119300 2.294279 0.996673 39.510086 94.859613 0.546698 0.447376 -1.115297 -0.078490 -0.010108 -0.124210 0.147278 -0.009150 -0.084662 -0.011123 -0.038997 -0.195343 -0.120462 0.053035 0.067427 15.931493 15.725987 -1.652703 -4.916153 21.932012 -0.247337 10.136481 -0.645847 5 Cu 11.471311 4.175955 11.061702 0.868239 50.019302 0.73222732E+03 0.18378128E+05 11.855204 9.349197 1.042156 2.269227 0.996364 39.593121 95.132225 0.545151 0.447645 -1.115247 0.077091 0.117476 -0.024525 0.142637 -0.072639 0.013051 0.025751 0.078724 0.186055 -0.118231 0.051363 0.066867 15.996146 17.728793 -6.117566 0.264521 11.245875 2.224561 19.013768 0.653527 6 Cu 19.277338 24.825148 11.488955 0.875598 49.522785 0.72545748E+03 0.18167846E+05 11.776636 9.302876 1.120210 2.294502 0.996679 39.512018 94.863884 0.546715 0.447357 -1.115312 -0.078541 -0.122274 0.024645 0.147400 -0.083882 0.014495 0.021607 0.075195 0.147510 -0.120496 0.053146 0.067350 15.931799 15.726549 -5.181357 -0.233370 10.901831 2.916204 21.167017 -0.645864 7 Cu 29.884331 25.022149 10.938939 0.867857 50.006045 0.73196577E+03 0.18369045E+05 11.849678 9.344599 1.055520 2.272867 0.996516 39.602185 95.132620 0.545567 0.447365 -1.115475 0.077021 -0.118071 0.024651 0.143111 0.072319 -0.013106 0.025388 0.077897 0.185187 -0.117541 0.051076 0.066465 15.988382 17.724254 6.116789 -0.265594 11.241553 2.221560 18.999339 0.653111 8 Cu 19.277318 4.372956 10.511686 0.874757 49.577784 0.72642750E+03 0.18198305E+05 11.784662 9.308772 1.125030 2.295457 0.996731 39.534983 94.936607 0.546567 0.447326 -1.115326 -0.078887 0.122866 -0.025445 0.148211 0.082507 -0.015321 0.021908 0.074718 0.147914 -0.119452 0.053455 0.065997 15.943498 15.734227 5.183045 0.234783 10.908098 2.920108 21.188169 -0.645560 9 Cu 33.280432 26.256687 19.784296 0.862674 50.551587 0.75127295E+03 0.18983156E+05 11.940374 9.482114 1.008438 2.256744 0.996211 39.831299 96.118287 0.540122 0.448791 -1.114208 0.004361 0.114809 0.086508 0.143819 0.002063 0.001555 -0.086461 0.113169 -0.013971 -0.119441 0.058951 0.060491 15.610763 20.915727 -0.128459 -0.096793 11.423341 -5.351470 14.493222 0.651108 10 Cu 33.297553 24.138365 18.188150 0.868395 48.480168 0.73109600E+03 0.18341800E+05 11.601030 9.344047 1.162033 2.305845 0.996782 39.605971 95.128261 0.545145 0.447844 -1.115174 0.000597 -0.125080 -0.094247 0.156613 -0.003555 -0.002678 -0.080079 0.112989 -0.021113 -0.113429 0.053301 0.060128 14.974923 19.161785 0.027264 0.020544 11.297371 -5.522929 14.465613 -0.651735 11 Cu 14.867397 2.941417 2.216345 0.863420 50.388081 0.74837415E+03 0.18889234E+05 11.908133 9.457832 1.026051 2.261921 0.996237 39.798827 95.947455 0.541396 0.448225 -1.114701 0.005198 -0.115164 -0.086776 0.144291 -0.001941 -0.001463 -0.086834 0.113745 -0.014120 -0.119981 0.059259 0.060722 15.565897 20.853012 0.127966 0.096420 11.391969 -5.335531 14.452709 -0.652225 12 Cu 14.884524 5.059739 3.812491 0.870059 48.313596 0.72805524E+03 0.18245103E+05 11.572363 9.322275 1.156981 2.305269 0.996766 39.547976 94.912299 0.546026 0.447621 -1.115398 0.001839 0.124550 0.093848 0.155960 0.003347 0.002522 -0.080745 0.114165 -0.021524 -0.114436 0.053666 0.060770 14.935386 19.109969 -0.026792 -0.020186 11.268493 -5.507175 14.427698 0.649018 13 H 18.435136 25.492834 21.881838 0.124632 1.184128 0.88992594E+01 0.88830866E+02 1.778761 1.690192 -1.194086 2.315474 0.996106 3.451460 9.429887 0.509738 1.203786 -0.727092 -0.011448 0.036500 0.000860 0.038262 -0.003341 0.001969 0.000049 -0.022000 -0.020707 -0.009511 -0.005439 0.014950 1.822798 1.645168 -0.174557 0.196805 2.239066 0.101966 1.584159 0.000150 14 H 11.767765 16.195301 0.917427 0.126124 1.235657 0.93636981E+01 0.94418882E+02 1.817220 1.724862 -1.168717 2.330597 0.995960 3.430353 9.340676 0.509803 1.191496 -0.730845 0.029381 -0.015390 0.022026 0.039815 -0.006742 0.010389 0.000303 0.008122 -0.003130 -0.011671 -0.002449 0.014120 1.855640 2.029699 -0.129714 0.384148 1.927935 -0.025805 1.609286 0.000210 15 H 17.956393 21.819359 20.341793 0.130198 1.175014 0.88713076E+01 0.88308882E+02 1.758320 1.678386 -1.185157 2.323083 0.996359 3.400279 9.218058 0.516728 1.190769 -0.730502 -0.019685 -0.026185 -0.029408 0.044022 0.007980 0.007198 0.009380 -0.002275 0.001419 -0.008832 -0.007685 0.016517 1.789728 1.708079 0.091049 0.288253 1.999998 0.207356 1.661106 -0.000462 16 H 9.808626 19.856932 1.993258 0.118062 1.217746 0.92361672E+01 0.92440317E+02 1.772645 1.692070 -1.047770 2.377986 0.997508 3.381342 9.052778 0.526454 1.162454 -0.738342 -0.035617 0.003392 -0.001429 0.035806 -0.002227 0.000402 0.008673 0.016066 -0.027754 -0.015575 0.002580 0.012995 1.801787 2.204619 0.075273 0.168634 1.608722 0.230651 1.592018 -0.000005 17 H 14.433971 19.530849 2.316667 0.109370 1.276305 0.90201416E+01 0.90618523E+02 1.894064 1.715149 -1.025076 2.383810 0.997128 3.559642 9.854781 0.498518 1.222986 -0.722009 0.034595 -0.005505 0.002642 0.035130 -0.002276 0.002813 0.014577 0.004308 -0.023327 -0.018878 0.006559 0.012318 2.037401 3.031138 -0.155113 0.231752 1.568117 0.098647 1.512948 -0.000002 18 H 13.261061 18.094739 0.972428 0.112368 1.273473 0.93901878E+01 0.94147455E+02 1.819396 1.701140 -0.953298 2.421407 0.998219 3.327755 8.848280 0.528609 1.155679 -0.741179 0.020616 -0.023266 -0.020196 0.037070 -0.005723 -0.001315 0.013151 0.013658 -0.021807 -0.018802 0.004059 0.014743 1.881535 1.856881 -0.242477 -0.163955 2.088794 0.485138 1.698931 -0.000004 19 H 20.832487 18.850682 0.376211 0.121190 1.230918 0.92958391E+01 0.93568743E+02 1.806275 1.712481 -1.183782 2.315782 0.996049 3.478419 9.464628 0.514363 1.183026 -0.732116 0.007002 0.038987 0.000340 0.039613 0.000983 -0.001866 0.000305 -0.023694 -0.019250 -0.009740 -0.005358 0.015099 1.850361 1.580384 0.126637 -0.214290 2.286618 0.104408 1.684081 0.000265 20 H 18.915691 15.570034 1.650048 0.121714 1.207878 0.91001571E+01 0.91185763E+02 1.792342 1.700663 -1.138830 2.339312 0.996399 3.450010 9.390523 0.512872 1.191843 -0.730176 -0.023619 -0.018248 0.024230 0.038444 0.006156 -0.009726 -0.002745 0.003537 0.008591 -0.009833 -0.003846 0.013679 1.834160 1.814728 0.144222 -0.378109 1.987388 -0.068004 1.700365 -0.000243 21 H 30.712920 21.617831 20.572799 0.134332 1.162504 0.87319346E+01 0.86560429E+02 1.745397 1.665262 -1.201451 2.320194 0.996145 3.365581 9.098961 0.518814 1.190929 -0.730627 0.019071 -0.022851 -0.031047 0.043009 -0.006185 -0.007566 0.009257 0.000747 0.010698 -0.009070 -0.006831 0.015900 1.772518 1.635398 -0.075669 -0.312479 1.914195 0.193815 1.767960 0.000003 22 H 17.313762 17.119743 2.321068 0.110861 1.218355 0.88015004E+01 0.86672484E+02 1.748574 1.631814 -0.931799 2.429776 0.998472 3.283226 8.601106 0.548234 1.134529 -0.745949 -0.020129 -0.029972 -0.012553 0.038224 0.010635 -0.005715 0.010996 0.006040 -0.024817 -0.019897 0.004454 0.015443 1.820595 1.749644 0.234894 0.067521 2.139187 0.432502 1.572953 0.000008 23 H 16.229239 18.412101 3.874313 0.114835 1.311011 0.94795651E+01 0.95428087E+02 1.873377 1.721379 -0.851858 2.471222 0.998927 3.329801 8.920118 0.519066 1.172184 -0.737324 -0.033529 -0.011564 0.011008 0.037137 0.008884 -0.008530 0.011975 0.003788 -0.018352 -0.020759 0.008493 0.012266 1.975899 2.701652 0.189877 -0.243527 1.647083 0.037537 1.578961 -0.000001 24 H 20.574707 19.417482 2.527874 0.119340 1.204731 0.90403883E+01 0.89977760E+02 1.759898 1.674015 -1.026523 2.390483 0.997664 3.345494 8.925462 0.529413 1.162420 -0.738510 0.034056 0.005715 -0.007784 0.035398 0.005434 -0.004470 0.006846 0.012383 -0.023033 -0.014258 0.001988 0.012271 1.793458 2.121403 0.063011 -0.297986 1.590531 0.198497 1.668439 -0.000006 25 H 26.752277 17.242551 18.165929 0.127577 1.216485 0.93305849E+01 0.94038481E+02 1.803869 1.726777 -1.132841 2.348373 0.996610 3.407855 9.288985 0.507125 1.198380 -0.729508 0.035800 -0.006203 -0.016476 0.039895 -0.003876 -0.009080 0.000406 0.015246 0.001706 -0.009381 -0.004796 0.014177 1.821401 2.167068 -0.142611 -0.133332 1.429993 0.041322 1.867141 0.000237 26 H 22.745609 17.792048 17.959123 0.124510 1.292628 0.10079266E+02 0.10338447E+03 1.869320 1.788493 -1.164656 2.331223 0.996047 3.450924 9.435966 0.501768 1.190082 -0.732040 -0.036057 0.001943 -0.021186 0.041866 -0.001737 0.010251 0.001216 0.016989 0.009931 -0.010913 -0.004576 0.015488 1.884856 2.219526 -0.051326 0.182488 1.472599 -0.092734 1.962444 -0.000237 27 H 24.575864 17.606399 21.565028 0.132365 1.150950 0.86841409E+01 0.86045593E+02 1.736595 1.662187 -1.215743 2.310606 0.996060 3.397982 9.211261 0.518132 1.193065 -0.729646 -0.002276 -0.000352 0.045110 0.045168 0.001352 -0.000813 -0.001464 -0.003538 0.048540 -0.010320 -0.005986 0.016306 1.759417 1.782657 -0.029231 -0.014153 1.393984 -0.033270 2.101610 0.000035 28 H 24.076869 19.467865 16.221073 0.116287 1.260093 0.97663936E+01 0.98968354E+02 1.806193 1.735772 -1.066076 2.368672 0.997304 3.397002 9.105471 0.522470 1.156865 -0.740370 -0.015870 0.025007 0.017260 0.034280 -0.010042 -0.004647 0.001292 -0.013579 0.010662 -0.014590 0.002821 0.011770 1.817926 1.570798 -0.261361 -0.254156 1.879288 0.106069 2.003692 0.000004 29 H 26.185153 16.196961 13.794402 0.106744 1.308716 0.94974202E+01 0.95081735E+02 1.824776 1.687969 -0.859347 2.460881 0.998815 3.301378 8.648771 0.543826 1.125005 -0.749410 0.015506 -0.027479 -0.014950 0.034915 -0.012141 -0.005667 -0.003175 -0.023948 0.017703 -0.021522 0.007342 0.014180 1.893667 1.576425 -0.370822 -0.258239 2.173620 0.377713 1.930956 0.000003 30 H 25.778227 15.854957 15.961465 0.113864 1.291178 0.93795782E+01 0.93741103E+02 1.820123 1.687629 -0.871478 2.460536 0.998904 3.274487 8.610444 0.538217 1.138681 -0.746100 0.010852 -0.033515 0.011693 0.037118 -0.012478 -0.005129 -0.002391 -0.023890 0.012176 -0.020601 0.005353 0.015248 1.908331 1.456024 -0.259847 0.110509 2.357775 -0.453152 1.911195 -0.000003 31 H 18.435099 3.705270 0.118803 0.124366 1.182791 0.88841969E+01 0.88615049E+02 1.774692 1.686568 -1.184169 2.319069 0.996253 3.450097 9.412993 0.511442 1.200662 -0.727794 -0.011561 -0.036599 -0.000823 0.038390 0.003305 -0.001895 0.000186 -0.021985 -0.021540 -0.009469 -0.005600 0.015069 1.818509 1.641490 0.173920 -0.196022 2.233268 0.101610 1.580769 -0.000172 32 H 11.767776 13.002803 21.083214 0.126180 1.231420 0.93225665E+01 0.93882367E+02 1.811383 1.719747 -1.155684 2.335901 0.996146 3.425197 9.314642 0.511249 1.189665 -0.731269 0.029418 0.015433 -0.022034 0.039863 0.006653 -0.010567 0.000502 0.007902 -0.002698 -0.011874 -0.002227 0.014101 1.849518 2.022563 0.128818 -0.382029 1.921505 -0.025609 1.604485 0.000201 33 H 17.956366 7.378745 1.658848 0.130528 1.176135 0.88826516E+01 0.88460834E+02 1.760368 1.680190 -1.188337 2.321768 0.996284 3.401780 9.227833 0.516051 1.191805 -0.730254 -0.019672 0.026232 0.029195 0.043902 -0.007984 -0.007290 0.009361 -0.002508 0.001623 -0.008731 -0.007846 0.016577 1.791873 1.710059 -0.091273 -0.288875 2.002558 0.207807 1.663003 0.000054 34 H 9.808629 9.341172 20.007383 0.118525 1.216883 0.92294948E+01 0.92373287E+02 1.773533 1.692864 -1.055352 2.375333 0.997415 3.378648 9.050813 0.525581 1.164388 -0.737904 -0.035467 -0.003402 0.001708 0.035671 0.002230 -0.000329 0.008608 0.015583 -0.027150 -0.015329 0.002655 0.012674 1.802713 2.205860 -0.075308 -0.168740 1.609540 0.230825 1.592739 0.000003 35 H 14.433974 9.667255 19.683974 0.108983 1.274897 0.90080234E+01 0.90458154E+02 1.891974 1.713500 -1.026931 2.382954 0.997064 3.557796 9.844647 0.499020 1.222277 -0.722179 0.034940 0.005511 -0.002661 0.035472 0.002249 -0.002753 0.014543 0.004180 -0.023230 -0.018792 0.006463 0.012329 2.034938 3.026748 0.154790 -0.231361 1.566566 0.098482 1.511500 0.000005 36 H 13.261069 11.103365 21.028213 0.112872 1.274917 0.94054682E+01 0.94373696E+02 1.824397 1.705422 -0.970682 2.415168 0.998103 3.326430 8.858816 0.526406 1.159618 -0.740277 0.020404 0.022961 0.020083 0.036700 0.005695 0.001299 0.013139 0.013375 -0.022605 -0.018819 0.004077 0.014742 1.886929 1.862172 0.243686 0.164730 2.095115 0.487338 1.703500 -0.000005 37 H 20.832494 10.347422 21.624430 0.121212 1.228675 0.92747977E+01 0.93298357E+02 1.803560 1.710135 -1.181722 2.316848 0.996186 3.475905 9.452927 0.514931 1.182463 -0.732248 0.007221 -0.039155 -0.000421 0.039817 -0.000864 0.001815 0.000175 -0.023586 -0.019374 -0.009637 -0.005417 0.015054 1.847507 1.578307 -0.126256 0.213809 2.282397 0.104126 1.681817 -0.000261 38 H 18.915703 13.628070 20.350593 0.122155 1.207978 0.91025303E+01 0.91225741E+02 1.793334 1.701592 -1.142551 2.337755 0.996407 3.450206 9.395339 0.512355 1.192834 -0.729942 -0.023488 0.018302 -0.024383 0.038486 -0.006121 0.009469 -0.002739 0.003687 0.008484 -0.009611 -0.003840 0.013451 1.835192 1.815679 -0.144213 0.378351 1.988638 -0.067925 1.701259 -0.000238 39 H 12.299892 7.580273 1.427842 0.133121 1.165003 0.87533984E+01 0.86809089E+02 1.746208 1.665946 -1.195165 2.322004 0.996188 3.370038 9.106935 0.519447 1.188984 -0.731072 0.019324 0.023241 0.031261 0.043483 0.006139 0.007639 0.009276 0.000726 0.010531 -0.009050 -0.006877 0.015928 1.773339 1.636086 0.075857 0.312803 1.915076 0.194109 1.768855 0.000434 40 H 17.313770 12.078361 19.679573 0.110627 1.219875 0.88145048E+01 0.86834033E+02 1.750216 1.633160 -0.898389 2.445355 0.998618 3.284857 8.607506 0.547928 1.134725 -0.745904 -0.020268 0.030101 0.012669 0.038437 -0.010579 0.005754 0.011025 0.006115 -0.024612 -0.019906 0.004547 0.015359 1.822399 1.751227 -0.235399 -0.067711 2.141644 0.433293 1.574326 0.000007 41 H 16.229242 10.786003 18.126328 0.115169 1.310229 0.94734742E+01 0.95349301E+02 1.872268 1.720541 -0.847632 2.472811 0.998939 3.329468 8.917753 0.519333 1.171796 -0.737402 -0.033319 0.011541 -0.011127 0.036975 -0.008816 0.008549 0.011876 0.003880 -0.018874 -0.020709 0.008447 0.012262 1.974609 2.699372 -0.189593 0.243195 1.646274 0.037550 1.578181 0.000006 42 H 20.574710 9.780622 19.472767 0.119870 1.202819 0.90239670E+01 0.89787794E+02 1.759486 1.673678 -1.030488 2.389684 0.997681 3.342081 8.919675 0.528821 1.164066 -0.738131 0.033881 -0.005744 0.007528 0.035179 -0.005315 0.004637 0.006951 0.012440 -0.022986 -0.014386 0.002137 0.012249 1.793027 2.120727 -0.062980 0.297804 1.590276 0.198443 1.668077 0.000008 43 H 8.339262 11.955553 3.834712 0.127612 1.218527 0.93514078E+01 0.94312635E+02 1.807014 1.729617 -1.143426 2.344056 0.996553 3.409926 9.301585 0.506243 1.199649 -0.729224 0.035952 0.006297 0.016655 0.040120 0.003980 0.008933 0.000367 0.014679 0.001315 -0.009215 -0.004671 0.013886 1.824589 2.171238 0.143036 0.133822 1.432049 0.041431 1.870479 0.000238 44 H 22.745593 11.406056 4.041518 0.124641 1.286273 0.10014702E+02 0.10251962E+03 1.859592 1.779842 -1.145522 2.338935 0.996330 3.445375 9.400198 0.504407 1.186195 -0.732909 -0.035974 -0.002294 0.021050 0.041744 0.001609 -0.010400 0.001315 0.017309 0.010550 -0.011137 -0.004611 0.015748 1.874893 2.206506 0.050841 -0.180693 1.466359 -0.091922 1.951814 -0.000237 45 H 6.162843 11.591705 0.435613 0.133172 1.145250 0.86289282E+01 0.85346628E+02 1.729349 1.655690 -1.200301 2.317398 0.996257 3.389621 9.174925 0.519810 1.191330 -0.730045 -0.002287 0.000335 -0.044607 0.044667 -0.001400 0.000737 -0.001524 -0.003409 0.049016 -0.010376 -0.006090 0.016466 1.751948 1.775003 0.029022 0.014145 1.389145 -0.032990 2.091695 0.000034 46 H 5.663852 9.730239 5.779568 0.114944 1.262760 0.97898591E+01 0.99250022E+02 1.807465 1.736836 -1.056241 2.372100 0.997398 3.400943 9.113353 0.522853 1.155506 -0.740705 -0.016126 -0.025335 -0.017555 0.034787 0.009927 0.004502 0.001253 -0.013753 0.010692 -0.014515 0.002878 0.011637 1.819176 1.571827 0.261895 0.254562 1.880738 0.106583 2.004964 0.000005 47 H 7.772146 13.001143 8.206239 0.107147 1.309362 0.95032518E+01 0.95158273E+02 1.825637 1.688682 -0.859697 2.460989 0.998837 3.301823 8.651818 0.543597 1.125265 -0.749339 0.015611 0.027402 0.014913 0.034885 0.012067 0.005609 -0.003308 -0.023972 0.017612 -0.021466 0.007280 0.014186 1.894615 1.577108 0.371107 0.258442 2.174785 0.378007 1.931953 0.000002 48 H 7.365217 13.343147 6.039176 0.114311 1.289140 0.93619950E+01 0.93526733E+02 1.818770 1.686504 -0.869777 2.461771 0.998908 3.271316 8.601903 0.538147 1.139299 -0.745957 0.010943 0.033364 -0.011725 0.037019 0.012393 0.005166 -0.002273 -0.023799 0.011966 -0.020477 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19.526655 21.941587 21.632130 -0.002836 40.904895 0.40814040E+03 0.93551826E+04 10.256231 6.642899 0.051734 2.026732 0.999256 26.495079 72.897676 0.659062 0.405450 -1.081618 -0.013323 0.034934 -0.005500 0.037791 -0.004840 0.003260 0.005381 0.003744 0.059533 -0.016207 -0.004737 0.020944 15.008475 10.338392 -3.297953 3.029916 26.928568 1.104813 7.758466 0.000948 91 C 18.419481 22.411088 20.924590 -0.118571 36.413412 0.43293132E+03 0.10187625E+05 9.649649 7.011042 -0.077916 1.946889 0.999520 29.480069 85.338304 0.611329 0.425772 -1.056221 0.020269 0.012750 0.009461 0.025747 0.034753 -0.017380 0.006645 0.013714 0.085587 -0.052943 0.016018 0.036925 12.308035 11.823725 -5.568048 3.825595 17.474851 -1.438747 7.625529 0.001366 92 C 19.842621 20.480714 21.655451 0.609685 23.244445 0.24645618E+03 0.50796993E+04 7.652505 5.596956 -0.054546 2.048092 0.999518 21.901943 60.971364 0.623466 0.476645 -1.018324 0.014545 -0.052191 -0.002562 0.054240 0.025261 -0.066428 -0.001962 0.174851 0.015307 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0.045120 9.161386 14.805078 -2.222698 0.880305 6.801358 -0.436595 5.877721 0.050713 274 O 8.590412 3.189962 11.239687 -0.542066 31.969901 0.49573192E+03 0.11676822E+05 8.012021 6.849138 0.413364 2.171654 0.999175 27.492719 71.513785 0.732777 0.354859 -1.142400 -0.008794 0.017063 -0.005843 0.020065 -0.014806 0.001478 -0.000731 -0.107524 0.114741 -0.074903 0.036223 0.038681 9.195261 10.228954 -4.193484 1.057403 10.791137 -1.386421 6.565692 -0.056153 275 O 21.102599 5.162141 10.368902 -0.540272 32.054469 0.48845634E+03 0.11467319E+05 8.042138 6.803755 0.423791 2.175697 0.999073 27.502784 71.509276 0.734120 0.355388 -1.141545 0.020581 -0.004078 -0.004649 0.021489 -0.034692 0.003406 0.014785 0.095806 0.115592 -0.080334 0.038828 0.041506 9.466756 15.757390 1.903518 -0.274686 6.594904 -0.206373 6.047973 -0.053406 276 O 22.245861 3.243882 10.699132 -0.527297 31.431716 0.47402666E+03 0.11039467E+05 7.935234 6.682943 0.391368 2.170467 0.999203 27.119534 70.105934 0.744383 0.353317 -1.143833 0.009116 0.021852 -0.005457 0.024298 0.021217 -0.002318 0.000883 -0.087387 0.101271 -0.065512 0.031641 0.033871 9.294732 11.288612 4.565239 -0.644550 10.604234 -0.667405 5.991350 0.058574 277 O 11.307989 4.341374 13.021299 -0.528493 31.018906 0.46531104E+03 0.10804622E+05 7.871869 6.646924 0.374486 2.164421 0.999023 27.185669 70.562871 0.740816 0.356065 -1.139687 0.000859 -0.018839 0.016699 0.025189 -0.029849 -0.008626 -0.053150 0.066588 -0.022977 -0.079878 0.027395 0.052483 9.500736 7.138197 0.327590 -2.924868 5.811876 0.213103 15.552135 0.051431 278 O 19.341418 25.361783 13.347129 -0.537780 31.489573 0.47655341E+03 0.11123007E+05 7.953155 6.708018 0.391962 2.165903 0.999198 27.381108 71.067979 0.741118 0.354085 -1.142190 0.009751 0.012737 0.015009 0.021968 -0.015323 0.034346 0.031361 -0.003023 -0.106902 -0.066858 0.033193 0.033665 9.604971 5.999091 0.111895 -0.302040 8.527695 4.220184 14.288128 -0.057708 279 O 34.693630 26.891830 18.545880 -0.536569 31.449722 0.47748588E+03 0.11166558E+05 7.953914 6.753949 0.345718 2.153244 0.999031 27.366553 71.440471 0.731074 0.358250 -1.137190 0.004106 -0.004407 -0.026744 0.027414 -0.055971 0.009659 -0.015038 0.047830 0.101552 -0.078267 0.022125 0.056141 9.269036 11.615461 0.761073 -4.731900 6.334543 -0.330803 9.857105 0.049040 280 O 16.335314 25.111760 17.222542 -0.539108 30.499961 0.47613617E+03 0.11103832E+05 7.738904 6.701516 0.427606 2.178224 0.999120 27.349652 70.810196 0.742537 0.353709 -1.143215 0.006057 0.020484 -0.005754 0.022122 0.019737 0.045151 -0.020134 -0.043049 -0.069197 -0.069848 0.028857 0.040991 8.780103 10.161296 3.875012 -1.771480 9.088057 -1.200629 7.090956 -0.059598 281 O 31.925972 26.947383 18.599122 -0.530194 31.610365 0.48029304E+03 0.11222202E+05 7.933235 6.724183 0.405944 2.171796 0.999213 27.286742 70.654432 0.742558 0.353024 -1.144069 -0.012496 -0.007463 -0.012825 0.019399 0.044041 -0.001900 0.004052 0.056257 0.105314 -0.069999 0.034593 0.035406 9.282806 10.032213 -1.525057 4.605162 6.595654 -0.983902 11.220551 0.060079 282 O 31.961322 25.155160 17.221442 -0.521756 30.512011 0.46128663E+03 0.10676285E+05 7.752399 6.592933 0.417937 2.179525 0.999228 27.055374 69.860813 0.748926 0.353360 -1.143108 -0.010910 0.013696 -0.004110 0.017986 -0.006272 -0.049832 -0.022542 -0.025664 -0.107630 -0.073999 0.029664 0.044335 8.948407 9.462537 -3.939986 2.406741 9.904312 -2.060300 7.478372 -0.052297 283 O 19.345816 4.626941 12.434542 -0.531010 31.302075 0.47349564E+03 0.11036867E+05 7.916269 6.696076 0.366748 2.160408 0.999127 27.255631 70.757822 0.739981 0.355104 -1.141060 0.002922 -0.013914 0.016900 0.022085 0.028012 0.015045 -0.042261 0.048252 -0.012127 -0.066827 0.026938 0.039889 9.587644 6.859034 -0.285216 2.393408 6.011224 0.753192 15.892673 -0.052822 284 O 29.786008 25.690892 12.805253 -0.534660 31.075921 0.47657871E+03 0.11123208E+05 7.866953 6.719309 0.396448 2.169684 0.999120 27.301716 70.849488 0.738694 0.355260 -1.141301 -0.007161 0.012738 0.013629 0.019982 0.021321 -0.037241 0.029389 0.005215 -0.139980 -0.075449 0.029038 0.046411 9.282975 6.160034 -0.578810 -0.529984 8.389436 4.102587 13.299454 0.053104 285 O 28.172474 24.139612 11.144865 -0.522212 30.675695 0.46138256E+03 0.10690728E+05 7.815520 6.617885 0.360555 2.163397 0.999160 27.025707 70.073635 0.742594 0.355966 -1.139765 -0.021328 0.005725 0.002436 0.022217 -0.019130 0.004483 0.021435 0.070530 0.124002 -0.065277 0.019421 0.045855 9.180624 14.838019 2.231124 -0.883471 6.815294 -0.438148 5.888560 0.050717 286 O 17.796912 3.120397 10.760954 -0.541569 31.945882 0.49530943E+03 0.11664077E+05 8.007213 6.845770 0.414087 2.172119 0.999182 27.482904 71.473543 0.733049 0.354813 -1.142467 -0.008002 -0.016714 0.005920 0.019454 0.014754 -0.001767 -0.000982 -0.106469 0.114304 -0.074315 0.035608 0.038707 9.188721 10.221517 4.188470 -1.056061 10.783274 -1.385144 6.561372 -0.056102 287 O 21.102618 24.035963 11.631739 -0.539542 32.090136 0.48910097E+03 0.11486666E+05 8.049756 6.809691 0.420600 2.174430 0.999030 27.511195 71.552971 0.733539 0.355539 -1.141381 0.021966 0.005191 0.004534 0.023022 0.035966 -0.003529 0.014540 0.094507 0.114773 -0.080385 0.038899 0.041487 9.476733 15.775437 -1.907897 0.275691 6.601269 -0.206680 6.053493 -0.053366 288 O 22.245883 25.954222 11.301509 -0.527005 31.406842 0.47358103E+03 0.11026045E+05 7.929783 6.678820 0.399323 2.172906 0.999247 27.110336 70.063130 0.744808 0.353213 -1.143964 0.009117 -0.022334 0.005563 0.024757 -0.021138 0.002292 0.000899 -0.087187 0.100366 -0.065236 0.031650 0.033586 9.287561 11.278532 -4.560668 0.643732 10.596928 -0.666811 5.987223 0.058585 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000312 The total net atomic charge of the unit cell is 0.000003 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 1401256 The rms potential error without charges in kcal/mol is= 2.63018 The rms potential error with partial charges in kcal/mol is= 0.77261 The RRMSE value at monopole order= 0.29375 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.77817 The RRMSE value at monopole order with cloud penetration is= 0.29586 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.55451 The RRMSE value at dipole order= 0.21083 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.54179 The RRMSE value at dipole order with cloud penetration= 0.20599 ****************************************************** 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.