208 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.873000 0.000000 0.000000 }, { 7.936498 14.244443 0.000000 }, { 7.936498 0.000020 14.244443 }] Er 22.355927 6.628099 12.537389 2.006032 Er 5.246978 1.604647 7.496138 1.992330 Er 14.419270 0.494152 8.829276 2.005946 Er 13.183476 5.517604 13.870526 1.992337 Er 18.387598 1.707073 13.750446 2.005998 Er 17.151727 6.748317 8.726858 1.992330 Er 10.451099 5.415178 7.616219 2.006000 Er 9.215227 0.373934 12.639806 1.992333 Er 9.390069 7.616364 1.707054 2.006032 Er 26.499018 12.639816 6.748305 1.992329 Er 17.326726 13.750311 5.415167 2.005946 Er 18.562520 8.726859 0.373917 1.992337 Er 13.358398 12.537390 0.493997 2.005998 Er 14.594269 7.496146 5.517585 1.992329 Er 21.294897 8.829285 6.628224 2.006001 Er 22.530769 13.870529 1.604637 1.992333 H 20.722199 3.502724 10.770223 0.073692 H 22.526959 3.085364 12.871279 0.077633 H 12.785700 3.619528 10.596441 0.073689 H 14.590460 4.036887 8.495386 0.077631 H 16.753950 3.474235 10.624930 0.073693 H 18.558710 1.373179 10.207568 0.077632 H 8.817449 3.648017 10.741734 0.073695 H 10.622209 5.749073 11.159097 0.077630 H 11.023797 10.741739 3.474220 0.073692 H 9.219037 11.159099 1.373164 0.077633 H 18.960296 10.624935 3.648002 0.073689 H 17.155536 10.207576 5.749057 0.077631 H 14.992046 10.770228 3.619513 0.073693 H 13.187286 12.871284 4.036875 0.077632 H 22.928547 10.596446 3.502709 0.073695 H 21.123787 8.495390 3.085346 0.077630 C 21.385691 3.894445 10.250301 0.211638 C 22.917435 5.226300 9.585086 -0.039636 C 22.774579 4.210669 8.649226 -0.001454 C 7.517451 3.911534 7.364377 0.661611 C 23.814260 6.377251 9.696192 0.653336 C 23.374577 3.420109 13.057881 0.239039 C 24.968226 4.807518 13.453876 0.003040 C 9.574591 3.502728 13.550739 0.009484 C 10.915860 2.937224 13.791470 0.653781 C 25.531718 6.142223 13.611990 0.628697 C 13.449191 3.227806 11.116363 0.211630 C 14.980935 1.895952 11.781579 -0.039628 C 14.838078 2.911582 12.717439 -0.001453 C 15.453950 3.210717 14.002287 0.661613 C 15.877760 0.745001 11.670472 0.653323 C 15.438078 3.702142 8.308784 0.239037 C 17.031728 2.314733 7.912788 0.003056 C 17.511092 3.619524 7.815926 0.009477 C 18.852360 4.185028 7.575195 0.653782 C 17.595219 0.980029 7.754675 0.628687 C 17.417441 3.994157 11.016652 0.211623 C 18.949185 4.659375 12.348508 -0.039642 C 18.806328 5.595233 11.332879 -0.001451 C 19.422200 6.880081 11.033746 0.661591 C 19.846009 4.548270 13.499459 0.653337 C 19.406328 1.186577 10.542312 0.239031 C 20.999977 0.790583 11.929721 0.003047 C 21.479342 0.693719 10.624930 0.009467 C 6.947611 0.452987 10.059426 0.653773 C 21.563469 0.632472 13.264425 0.628704 C 9.480941 3.128094 10.350012 0.211627 C 11.012686 2.462877 9.018157 -0.039644 C 10.869829 1.527018 10.033786 -0.001456 C 11.485701 0.242170 10.332919 0.661603 C 11.909510 2.573982 7.867206 0.653326 C 11.469827 5.935675 10.824352 0.239031 C 13.063477 6.331668 9.436943 0.003049 C 13.542841 6.428532 10.741734 0.009468 C 14.884110 6.669264 11.307239 0.653774 C 13.626968 6.489780 8.102239 0.628701 C 10.360305 10.350018 3.994142 0.211639 C 8.828561 9.018163 4.659357 -0.039637 C 8.971417 10.033794 5.595217 -0.001453 C 24.228545 10.332929 6.880066 0.661611 C 7.931736 7.867212 4.548251 0.653336 C 8.371419 10.824354 1.186562 0.239038 C 6.777770 9.436945 0.790567 0.003040 C 22.171405 10.741735 0.693704 0.009484 C 20.830136 11.307239 0.452973 0.653781 C 6.214278 8.102240 0.632453 0.628697 C 18.296805 11.016657 3.128080 0.211630 C 16.765061 12.348511 2.462864 -0.039629 C 16.907918 11.332881 1.527004 -0.001453 C 16.292046 11.033746 0.242156 0.661613 C 15.868236 13.499462 2.573971 0.653323 C 16.307918 10.542321 5.935659 0.239037 C 14.714268 11.929730 6.331655 0.003056 C 14.234904 10.624939 6.428517 0.009477 C 12.893636 10.059435 6.669248 0.653782 C 14.150777 13.264434 6.489768 0.628687 C 14.328555 10.250306 3.227791 0.211623 C 12.796811 9.585088 1.895935 -0.039642 C 12.939668 8.649230 2.911564 -0.001451 C 12.323796 7.364382 3.210697 0.661590 C 11.899987 9.696193 0.744984 0.653337 C 12.339668 13.057886 3.702131 0.239031 C 10.746019 13.453880 2.314722 0.003047 C 10.266654 13.550744 3.619513 0.009467 C 24.798385 13.791476 4.185017 0.653772 C 10.182527 13.611991 0.980018 0.628704 C 22.265055 11.116369 3.894431 0.211627 C 20.733310 11.781586 5.226286 -0.039645 C 20.876167 12.717445 4.210657 -0.001456 C 20.260295 14.002293 3.911524 0.661603 C 19.836486 11.670481 6.377237 0.653327 C 20.276169 8.308788 3.420091 0.239031 C 18.682519 7.912795 4.807500 0.003050 C 18.203155 7.815931 3.502709 0.009468 C 16.861886 7.575199 2.937204 0.653774 C 18.119028 7.754683 6.142204 0.628701 N 21.795215 3.367399 9.090804 -0.426859 N 22.007912 5.034001 10.603563 -0.457144 N 23.634894 4.727749 13.103463 -0.490242 N 24.412672 2.629543 13.295763 -0.452831 N 13.858714 3.754852 12.275861 -0.426861 N 14.071413 2.088250 10.763101 -0.457135 N 15.698396 2.394502 8.263201 -0.490251 N 16.476172 4.492709 8.070901 -0.452838 N 17.826964 5.153654 10.489608 -0.426866 N 18.039662 3.640897 12.156208 -0.457107 N 19.666645 1.140997 11.849952 -0.490210 N 20.444422 0.948694 9.751746 -0.452837 N 9.890464 1.968597 10.877057 -0.426865 N 10.103163 3.481355 9.210457 -0.457099 N 11.730145 5.981255 9.516712 -0.490214 N 12.507922 6.173558 11.614919 -0.452842 N 9.950781 10.877064 5.153639 -0.426859 N 9.738084 9.210462 3.640880 -0.457144 N 8.111102 9.516714 1.140980 -0.490242 N 7.333324 11.614920 0.948680 -0.452831 N 17.887282 10.489611 1.968582 -0.426861 N 17.674583 12.156213 3.481342 -0.457135 N 16.047600 11.849961 5.981242 -0.490251 N 15.269824 9.751754 6.173542 -0.452838 N 13.919032 9.090809 3.754835 -0.426866 N 13.706334 10.603566 2.088235 -0.457107 N 12.079351 13.103466 2.394491 -0.490211 N 11.301574 13.295769 4.492697 -0.452837 N 21.855532 12.275866 3.367386 -0.426865 N 21.642833 10.763108 5.033986 -0.457099 N 20.015851 8.263208 4.727731 -0.490215 N 19.238074 8.070905 2.629524 -0.452842 O 7.020627 2.901602 6.719104 -0.650416 O 8.492053 4.543987 6.877217 -0.684658 O 8.930148 6.492630 8.939812 -0.673333 O 23.542831 7.202005 10.620657 -0.642336 O 10.993638 1.686561 13.620536 -0.624875 O 11.857128 3.669388 14.164674 -0.668351 O 26.701558 6.368710 14.072085 -0.735281 O 24.796798 7.117967 13.291490 -0.662881 O 7.020627 4.220629 0.403118 -0.650425 O 8.492055 2.578245 0.245004 -0.684655 O 16.866648 0.629622 12.426852 -0.673338 O 23.542830 14.164689 10.746008 -0.642294 O 18.930138 5.435690 7.746128 -0.624879 O 19.793630 3.452863 7.201990 -0.668353 O 18.765059 0.753541 7.294579 -0.735289 O 16.860299 0.004285 8.075175 -0.662844 O 18.925375 7.525353 10.023815 -0.650433 O 20.396802 7.367242 11.666199 -0.684649 O 20.834897 5.304650 13.614839 -0.673330 O 11.638083 3.623786 0.079769 -0.642327 O 7.025388 0.623919 8.808764 -0.624875 O 7.888879 0.079784 10.791590 -0.668350 O 22.733309 0.172377 13.490912 -0.735286 O 12.892050 0.952953 -0.004273 -0.662885 O 18.925374 13.841341 11.342850 -0.650419 O 20.396802 13.999452 9.700466 -0.684652 O 12.898398 1.817602 7.751826 -0.673303 O 11.638082 3.498445 7.042453 -0.642315 O 14.961887 6.498333 12.557901 -0.624879 O 15.825379 7.042467 10.575074 -0.668343 O 14.796809 6.949875 7.875753 -0.735282 O 12.892049 6.169278 7.126495 -0.662883 O 24.725369 11.342861 7.525339 -0.650416 O 23.253943 9.700476 7.367226 -0.684657 O 22.815848 7.751833 5.304631 -0.673333 O 8.203165 7.042458 3.623786 -0.642336 O 20.752358 12.557902 0.623907 -0.624875 O 19.888868 10.575075 0.079769 -0.668351 O 5.044438 7.875753 0.172358 -0.735281 O 6.949198 7.126496 0.952953 -0.662881 O 24.725369 10.023834 13.841325 -0.650425 O 23.253941 11.666218 13.999439 -0.684655 O 14.879348 13.614841 1.817591 -0.673338 O 8.203166 0.079774 3.498435 -0.642294 O 12.815858 8.808773 6.498315 -0.624879 O 11.952366 10.791600 7.042453 -0.668353 O 12.980937 13.490922 6.949864 -0.735289 O 6.949199 -0.004265 6.169268 -0.662844 O 12.820621 6.719110 4.220628 -0.650432 O 11.349194 6.877221 2.578244 -0.684648 O 10.911099 8.939813 0.629604 -0.673331 O 20.107913 10.620677 14.164674 -0.642328 O 24.720608 13.620544 5.435679 -0.624875 O 23.857117 14.164679 3.452853 -0.668350 O 9.012687 14.072086 0.753531 -0.735286 O 10.917448 13.291490 0.004273 -0.662885 O 12.820622 0.403122 2.901593 -0.650419 O 11.349194 0.245011 4.543977 -0.684652 O 18.847598 12.426861 6.492617 -0.673304 O 20.107914 10.746018 7.201990 -0.642315 O 16.784109 7.746130 1.686542 -0.624879 O 15.920617 7.201996 3.669369 -0.668343 O 16.949187 7.294588 6.368690 -0.735282 O 18.853947 8.075185 7.117948 -0.662883 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 Er 22.355927 6.628099 12.537389 2.006032 95.075987 0.20767006E+04 0.64222990E+05 13.752619 12.360242 2.329844 2.497445 0.999824 69.183664 155.768220 0.717923 0.275874 -1.325706 -0.016819 0.143115 0.072853 0.161469 0.034738 -0.060945 0.075097 -0.270024 0.153220 -0.186847 0.025884 0.160962 14.721640 19.227762 -1.312820 1.371766 11.461172 1.276988 13.475986 0.000033 2 Er 5.246978 1.604647 7.496138 1.992330 113.130119 0.24899245E+04 0.80421960E+05 15.554211 13.581530 2.447676 2.520354 0.999660 70.325337 160.808084 0.682614 0.277807 -1.325930 -0.004825 -0.005986 -0.115673 0.115928 -0.052188 0.026917 -0.028199 0.077035 0.222581 -0.102979 0.007880 0.095100 17.507727 16.160806 -0.048833 1.859797 21.713375 4.637587 14.648999 -0.000004 3 Er 14.419270 0.494152 8.829276 2.005946 95.092792 0.20771580E+04 0.64240945E+05 13.754503 12.361851 2.329889 2.497405 0.999825 69.187627 155.783925 0.717852 0.275885 -1.325687 -0.016856 -0.143158 -0.072849 0.161509 -0.034759 0.060835 0.075156 -0.270048 0.153174 -0.186803 0.025781 0.161022 14.723715 19.230895 1.313107 -1.371807 11.462636 1.277231 13.477614 0.000032 4 Er 13.183476 5.517604 13.870526 1.992337 113.126512 0.24898247E+04 0.80417884E+05 15.553830 13.581205 2.447681 2.520359 0.999660 70.324843 160.805792 0.682627 0.277804 -1.325934 -0.004820 0.005985 0.115674 0.115929 0.052152 -0.026948 -0.028192 0.077034 0.222573 -0.102947 0.007838 0.095109 17.507292 16.160411 0.048848 -1.859723 21.712793 4.637449 14.648672 -0.000004 5 Er 18.387598 1.707073 13.750446 2.005998 95.088056 0.20770242E+04 0.64235729E+05 13.754028 12.361422 2.329611 2.497349 0.999824 69.186501 155.779747 0.717868 0.275884 -1.325690 -0.016846 -0.072860 0.143173 0.161527 0.060910 0.034764 -0.075044 -0.211647 0.328269 -0.186816 0.025928 0.160888 14.723211 19.230062 -1.372004 -1.312837 13.477349 -1.277444 11.462223 0.000033 6 Er 17.151727 6.748317 8.726858 1.992330 113.132954 0.24899923E+04 0.80424702E+05 15.554503 13.581734 2.447647 2.520345 0.999660 70.325428 160.808872 0.682607 0.277807 -1.325929 -0.004817 0.115677 -0.005985 0.115932 -0.026957 -0.052188 0.028214 -0.072776 -0.226865 -0.102984 0.007845 0.095139 17.508111 16.161246 -1.859750 -0.048844 14.649183 -4.637728 21.713904 -0.000004 7 Er 10.451099 5.415178 7.616219 2.006000 95.089474 0.20770606E+04 0.64237146E+05 13.754200 12.361558 2.329612 2.497349 0.999824 69.186543 155.780274 0.717861 0.275885 -1.325688 -0.016846 0.072864 -0.143174 0.161530 -0.060940 -0.034792 -0.075047 -0.211664 0.328289 -0.186853 0.025956 0.160897 14.723415 19.230447 1.372095 1.312844 13.477500 -1.277452 11.462298 0.000033 8 Er 9.215227 0.373934 12.639806 1.992333 113.130098 0.24899215E+04 0.80421822E+05 15.554191 13.581508 2.447647 2.520345 0.999660 70.325255 160.807758 0.682616 0.277806 -1.325931 -0.004821 -0.115676 0.005986 0.115931 0.026919 0.052146 0.028214 -0.072772 -0.226866 -0.102954 0.007852 0.095102 17.507700 16.160880 1.859822 0.048822 14.648930 -4.637539 21.713291 -0.000005 9 Er 9.390069 7.616364 1.707054 2.006032 95.075977 0.20767004E+04 0.64222982E+05 13.752618 12.360241 2.329844 2.497445 0.999824 69.183665 155.768220 0.717924 0.275874 -1.325706 0.016819 -0.143115 -0.072853 0.161469 0.034738 -0.060945 0.075097 -0.270024 0.153220 -0.186847 0.025884 0.160962 14.721638 19.227758 -1.312819 1.371764 11.461171 1.276988 13.475985 0.000033 10 Er 26.499018 12.639816 6.748305 1.992329 113.130136 0.24899250E+04 0.80421981E+05 15.554212 13.581531 2.447677 2.520354 0.999660 70.325344 160.808107 0.682614 0.277807 -1.325930 0.004826 0.005986 0.115673 0.115928 -0.052188 0.026916 -0.028199 0.077035 0.222581 -0.102979 0.007880 0.095100 17.507728 16.160806 -0.048833 1.859797 21.713377 4.637586 14.649002 -0.000004 11 Er 17.326726 13.750311 5.415167 2.005946 95.092742 0.20771566E+04 0.64240890E+05 13.754497 12.361845 2.329889 2.497405 0.999825 69.187623 155.783896 0.717852 0.275885 -1.325687 0.016857 0.143158 0.072848 0.161509 -0.034759 0.060835 0.075156 -0.270048 0.153174 -0.186803 0.025781 0.161022 14.723709 19.230889 1.313107 -1.371809 11.462631 1.277230 13.477607 0.000033 12 Er 18.562520 8.726859 0.373917 1.992337 113.126529 0.24898250E+04 0.80417895E+05 15.553832 13.581206 2.447681 2.520359 0.999660 70.324838 160.805785 0.682626 0.277804 -1.325934 0.004820 -0.005985 -0.115674 0.115928 0.052153 -0.026948 -0.028192 0.077034 0.222572 -0.102947 0.007838 0.095109 17.507295 16.160415 0.048849 -1.859723 21.712799 4.637449 14.648672 -0.000004 13 Er 13.358398 12.537390 0.493997 2.005998 95.088092 0.20770250E+04 0.64235762E+05 13.754032 12.361425 2.329611 2.497349 0.999824 69.186503 155.779763 0.717868 0.275884 -1.325690 0.016847 0.072860 -0.143173 0.161527 0.060910 0.034764 -0.075044 -0.211647 0.328269 -0.186816 0.025929 0.160888 14.723217 19.230072 -1.372006 -1.312841 13.477353 -1.277443 11.462227 0.000033 14 Er 14.594269 7.496146 5.517585 1.992329 113.133068 0.24899953E+04 0.80424826E+05 15.554515 13.581744 2.447647 2.520345 0.999660 70.325445 160.808949 0.682607 0.277807 -1.325929 0.004817 -0.115677 0.005985 0.115932 -0.026957 -0.052188 0.028214 -0.072776 -0.226865 -0.102984 0.007845 0.095139 17.508126 16.161260 -1.859751 -0.048847 14.649195 -4.637732 21.713922 -0.000003 15 Er 21.294897 8.829285 6.628224 2.006001 95.089433 0.20770595E+04 0.64237103E+05 13.754195 12.361555 2.329612 2.497349 0.999824 69.186537 155.780247 0.717861 0.275885 -1.325688 0.016846 -0.072863 0.143174 0.161529 -0.060940 -0.034792 -0.075047 -0.211664 0.328289 -0.186853 0.025956 0.160897 14.723410 19.230439 1.372095 1.312843 13.477495 -1.277452 11.462295 0.000033 16 Er 22.530769 13.870529 1.604637 1.992333 113.130192 0.24899238E+04 0.80421916E+05 15.554201 13.581516 2.447647 2.520345 0.999660 70.325257 160.807791 0.682615 0.277806 -1.325931 0.004821 0.115676 -0.005986 0.115931 0.026919 0.052146 0.028214 -0.072772 -0.226867 -0.102954 0.007852 0.095102 17.507713 16.160896 1.859823 0.048825 14.648936 -4.637541 21.713308 -0.000004 17 H 20.722199 3.502724 10.770223 0.073692 0.994339 0.70994195E+01 0.68992770E+02 1.753196 1.638283 -1.364997 2.215313 0.992667 4.043762 12.012223 0.444569 1.417706 -0.677527 -0.037125 -0.021742 0.025107 0.049813 0.012301 -0.006525 -0.000268 0.001493 0.011811 -0.015293 0.002102 0.013191 1.806206 2.099743 0.323907 -0.470737 1.632741 -0.233167 1.686133 0.000003 18 H 22.526959 3.085364 12.871279 0.077633 1.033713 0.70885996E+01 0.68459936E+02 1.767438 1.613445 -1.168800 2.314220 0.994432 3.829945 11.127153 0.460522 1.377144 -0.686464 -0.048672 -0.016136 -0.003198 0.051377 0.000793 0.002187 -0.001676 0.014641 -0.042890 -0.014669 0.000005 0.014664 1.855586 2.526034 0.434599 0.238494 1.611483 0.057414 1.429240 0.000005 19 H 12.785700 3.619528 10.596441 0.073689 0.994363 0.70996159E+01 0.68994961E+02 1.753200 1.638287 -1.365015 2.215302 0.992667 4.043789 12.012217 0.444577 1.417674 -0.677533 -0.037124 0.021743 -0.025107 0.049813 -0.012312 0.006515 -0.000267 0.001495 0.011810 -0.015299 0.002108 0.013192 1.806210 2.099746 -0.323909 0.470739 1.632746 -0.233169 1.686138 0.000003 20 H 14.590460 4.036887 8.495386 0.077631 1.033726 0.70886932E+01 0.68460986E+02 1.767443 1.613448 -1.168783 2.314226 0.994432 3.829963 11.127175 0.460526 1.377131 -0.686466 -0.048671 0.016136 0.003198 0.051375 -0.000803 -0.002197 -0.001676 0.014639 -0.042893 -0.014671 0.000005 0.014666 1.855592 2.526049 -0.434603 -0.238498 1.611486 0.057416 1.429242 0.000005 21 H 16.753950 3.474235 10.624930 0.073693 0.994359 0.70995546E+01 0.68994125E+02 1.753185 1.638272 -1.365026 2.215300 0.992666 4.043754 12.012040 0.444583 1.417660 -0.677535 -0.037123 -0.025108 -0.021742 0.049812 0.006513 0.012300 0.000274 -0.005157 -0.008152 -0.015286 0.002100 0.013186 1.806195 2.099729 0.470736 0.323906 1.686126 0.233167 1.632731 0.000003 22 H 18.558710 1.373179 10.207568 0.077632 1.033733 0.70887500E+01 0.68461797E+02 1.767464 1.613465 -1.168832 2.314203 0.994431 3.829992 11.127347 0.460518 1.377148 -0.686463 -0.048671 0.003198 -0.016134 0.051375 -0.002197 0.000791 0.001680 0.028766 -0.000513 -0.014672 0.000007 0.014665 1.855615 2.526085 -0.238502 0.434609 1.429257 -0.057416 1.611503 0.000005 23 H 8.817449 3.648017 10.741734 0.073695 0.994362 0.70995856E+01 0.68994502E+02 1.753189 1.638275 -1.365026 2.215301 0.992666 4.043760 12.012065 0.444583 1.417660 -0.677535 -0.037123 0.025107 0.021741 0.049811 -0.006525 -0.012312 0.000274 -0.005156 -0.008151 -0.015301 0.002098 0.013203 1.806199 2.099734 -0.470738 -0.323907 1.686129 0.233168 1.632733 0.000003 24 H 10.622209 5.749073 11.159097 0.077630 1.033747 0.70888624E+01 0.68463131E+02 1.767476 1.613474 -1.168831 2.314203 0.994431 3.830028 11.127460 0.460519 1.377142 -0.686464 -0.048671 -0.003198 0.016134 0.051375 0.002187 -0.000802 0.001680 0.028766 -0.000512 -0.014671 0.000007 0.014664 1.855629 2.526107 0.238505 -0.434618 1.429265 -0.057418 1.611516 0.000005 25 H 11.023797 10.741739 3.474220 0.073692 0.994339 0.70994149E+01 0.68992718E+02 1.753195 1.638283 -1.364996 2.215314 0.992667 4.043761 12.012221 0.444569 1.417707 -0.677527 0.037125 0.021742 -0.025107 0.049813 0.012301 -0.006525 -0.000268 0.001492 0.011811 -0.015293 0.002102 0.013191 1.806206 2.099743 0.323907 -0.470737 1.632741 -0.233167 1.686133 0.000003 26 H 9.219037 11.159099 1.373164 0.077633 1.033713 0.70885991E+01 0.68459924E+02 1.767438 1.613445 -1.168800 2.314221 0.994432 3.829944 11.127147 0.460523 1.377143 -0.686464 0.048672 0.016136 0.003198 0.051377 0.000793 0.002187 -0.001676 0.014641 -0.042890 -0.014669 0.000005 0.014664 1.855585 2.526033 0.434599 0.238494 1.611483 0.057414 1.429239 0.000005 27 H 18.960296 10.624935 3.648002 0.073689 0.994362 0.70996114E+01 0.68994909E+02 1.753200 1.638287 -1.365015 2.215302 0.992667 4.043788 12.012215 0.444577 1.417675 -0.677533 0.037124 -0.021743 0.025107 0.049813 -0.012312 0.006515 -0.000267 0.001495 0.011810 -0.015299 0.002108 0.013192 1.806210 2.099746 -0.323909 0.470739 1.632746 -0.233169 1.686138 0.000003 28 H 17.155536 10.207576 5.749057 0.077631 1.033726 0.70886944E+01 0.68460999E+02 1.767444 1.613448 -1.168783 2.314226 0.994432 3.829963 11.127175 0.460526 1.377131 -0.686466 0.048671 -0.016136 -0.003198 0.051375 -0.000803 -0.002197 -0.001676 0.014639 -0.042893 -0.014671 0.000005 0.014666 1.855592 2.526049 -0.434603 -0.238498 1.611486 0.057416 1.429242 0.000005 29 H 14.992046 10.770228 3.619513 0.073693 0.994358 0.70995499E+01 0.68994070E+02 1.753185 1.638272 -1.365026 2.215300 0.992666 4.043753 12.012037 0.444583 1.417661 -0.677535 0.037123 0.025108 0.021742 0.049812 0.006513 0.012300 0.000274 -0.005157 -0.008152 -0.015286 0.002100 0.013186 1.806195 2.099728 0.470736 0.323906 1.686125 0.233167 1.632730 0.000003 30 H 13.187286 12.871284 4.036875 0.077632 1.033733 0.70887524E+01 0.68461827E+02 1.767464 1.613465 -1.168833 2.314203 0.994431 3.829993 11.127351 0.460518 1.377148 -0.686463 0.048671 -0.003198 0.016134 0.051375 -0.002197 0.000791 0.001680 0.028766 -0.000513 -0.014673 0.000007 0.014665 1.855615 2.526085 -0.238502 0.434609 1.429257 -0.057417 1.611504 0.000005 31 H 22.928547 10.596446 3.502709 0.073695 0.994362 0.70995841E+01 0.68994482E+02 1.753188 1.638275 -1.365025 2.215301 0.992666 4.043759 12.012060 0.444583 1.417659 -0.677536 0.037123 -0.025107 -0.021741 0.049811 -0.006525 -0.012312 0.000274 -0.005156 -0.008151 -0.015301 0.002098 0.013203 1.806198 2.099733 -0.470737 -0.323906 1.686128 0.233168 1.632733 0.000003 32 H 21.123787 8.495390 3.085346 0.077630 1.033747 0.70888633E+01 0.68463140E+02 1.767476 1.613474 -1.168830 2.314204 0.994431 3.830028 11.127459 0.460519 1.377142 -0.686464 0.048671 0.003198 -0.016134 0.051375 0.002187 -0.000802 0.001680 0.028766 -0.000512 -0.014671 0.000007 0.014664 1.855629 2.526107 0.238505 -0.434618 1.429265 -0.057418 1.611516 0.000005 33 C 21.385691 3.894445 10.250301 0.211638 22.429691 0.31227599E+03 0.68856364E+04 7.341427 6.198637 -0.290345 1.935444 0.996972 26.364043 77.999645 0.602026 0.461408 -1.018137 0.031709 0.036945 -0.044909 0.066236 -0.019812 0.015118 -0.045834 0.048404 -0.039282 -0.061446 0.006137 0.055309 7.835711 8.758486 2.473039 -2.568016 7.165035 0.143332 7.583611 -0.000001 34 C 22.917435 5.226300 9.585086 -0.039636 35.330383 0.46414876E+03 0.11115149E+05 9.420776 7.229952 -0.032424 1.972650 0.999553 29.102886 85.015755 0.605624 0.422323 -1.058262 -0.073171 -0.046529 0.038659 0.094939 -0.012854 -0.009102 -0.025698 0.048325 -0.086234 -0.049175 0.007315 0.041860 10.649129 11.310665 5.434580 -0.742213 12.547883 1.934440 8.088840 -0.000011 35 C 22.774579 4.210669 8.649226 -0.001454 33.373965 0.44644200E+03 0.10610637E+05 9.138490 7.164224 -0.183258 1.935933 0.999130 28.605306 83.838604 0.597758 0.431126 -1.050539 -0.065248 -0.028507 0.054602 0.089730 -0.013365 0.004221 -0.031297 0.041683 -0.043615 -0.045923 0.009282 0.036641 9.992790 9.108298 1.548327 -3.127393 8.363105 2.578970 12.506968 0.000001 36 C 7.517451 3.911534 7.364377 0.661611 22.732273 0.25293118E+03 0.52968629E+04 7.584207 5.810564 -0.369080 1.944276 0.998903 22.557852 65.283050 0.584284 0.500571 -0.996474 0.035081 -0.014604 -0.103021 0.109806 -0.073169 0.042691 -0.058773 -0.030973 -0.006536 -0.074101 -0.045142 0.119243 8.373939 8.766369 2.728596 -1.924007 7.596540 1.066400 8.758909 0.000034 37 C 23.814260 6.377251 9.696192 0.653336 21.658549 0.24276198E+03 0.50379550E+04 7.350785 5.690392 -0.230071 1.991619 0.999234 22.506495 65.089942 0.590062 0.500190 -0.995488 0.062588 0.095174 0.000512 0.113910 -0.038498 0.062086 -0.054274 -0.016900 -0.007018 -0.069124 -0.034533 0.103658 8.101305 9.168926 2.234583 -2.027451 8.284420 1.087571 6.850570 0.000032 38 C 23.374577 3.420109 13.057881 0.239039 23.465127 0.29738658E+03 0.64666193E+04 7.541139 6.034125 -0.241088 1.955411 0.998340 25.691021 75.059013 0.613496 0.459133 -1.021147 0.046086 0.026410 0.037444 0.064988 0.025550 -0.023493 0.008091 0.058726 0.220491 -0.077380 -0.002455 0.079836 8.362673 11.910158 1.542379 1.684309 8.573477 0.287060 4.604384 -0.000006 39 C 24.968226 4.807518 13.453876 0.003040 37.774699 0.43072464E+03 0.10095785E+05 9.853910 6.955024 0.067628 2.022558 0.999552 27.762960 79.513257 0.620493 0.421142 -1.061942 -0.083292 -0.029772 0.006236 0.088672 0.021174 0.006129 0.001165 0.067512 0.073085 -0.052033 0.019589 0.032444 11.961862 10.964869 3.498673 1.879446 19.030877 2.682829 5.889839 -0.000009 40 C 9.574591 3.502728 13.550739 0.009484 34.202093 0.43870136E+03 0.10319564E+05 9.152780 6.998795 -0.040502 1.977989 0.999364 27.988871 80.038098 0.621878 0.418706 -1.064562 -0.089068 -0.027211 0.000934 0.093136 0.024460 -0.001747 0.002886 0.040645 0.111250 -0.050471 0.013254 0.037217 10.350391 14.191083 -2.385260 1.903060 11.636366 -0.119991 5.223723 -0.000006 41 C 10.915860 2.937224 13.791470 0.653781 21.124928 0.23467282E+03 0.48041635E+04 7.088492 5.507369 -0.186748 2.010361 0.998994 21.857166 61.734274 0.617297 0.484682 -1.008544 0.090305 -0.036716 0.031980 0.102595 -0.003737 -0.045200 -0.030021 0.019135 0.317132 -0.074017 -0.048560 0.122577 7.796248 9.981383 0.726590 1.283231 9.131078 0.292005 4.276285 0.000027 42 C 25.531718 6.142223 13.611990 0.628697 23.178478 0.24966820E+03 0.52246450E+04 7.707148 5.738100 -0.367852 1.932407 0.998993 23.204518 67.680645 0.591845 0.494543 -0.996998 0.034442 0.064722 0.023298 0.076929 -0.015847 -0.054117 -0.020954 0.057500 0.296539 -0.089483 -0.031205 0.120688 9.004897 9.278721 2.330890 1.794807 12.075620 2.359698 5.660348 0.000015 43 C 13.449191 3.227806 11.116363 0.211630 22.429756 0.31227680E+03 0.68856500E+04 7.341400 6.198617 -0.290241 1.935474 0.996973 26.364042 77.999294 0.602032 0.461404 -1.018140 0.031717 -0.036941 0.044907 0.066236 0.019741 -0.015187 -0.045833 0.048410 -0.039284 -0.061438 0.006131 0.055306 7.835680 8.758428 -2.473030 2.568007 7.165022 0.143322 7.583591 -0.000001 44 C 14.980935 1.895952 11.781579 -0.039628 35.330706 0.46415249E+03 0.11115295E+05 9.420955 7.230070 -0.032426 1.972653 0.999553 29.103047 85.017298 0.605606 0.422334 -1.058252 -0.073160 0.046532 -0.038662 0.094934 0.012786 0.009031 -0.025699 0.048319 -0.086200 -0.049138 0.007321 0.041817 10.649343 11.310928 -5.434697 0.742292 12.548102 1.934437 8.088999 -0.000013 45 C 14.838078 2.911582 12.717439 -0.001453 33.373834 0.44643935E+03 0.10610551E+05 9.138434 7.164177 -0.183268 1.935930 0.999129 28.605226 83.838079 0.597763 0.431123 -1.050541 -0.065247 0.028508 -0.054603 0.089729 0.013295 -0.004289 -0.031298 0.041684 -0.043610 -0.045907 0.009278 0.036629 9.992733 9.108231 -1.548308 3.127374 8.363060 2.578964 12.506909 0.000002 46 C 15.453950 3.210717 14.002287 0.661613 22.732271 0.25293112E+03 0.52968595E+04 7.584195 5.810556 -0.369048 1.944285 0.998904 22.557835 65.282916 0.584286 0.500569 -0.996475 0.035081 0.014605 0.103021 0.109806 0.073123 -0.042740 -0.058774 -0.030969 -0.006544 -0.074047 -0.045190 0.119238 8.373927 8.766346 -2.728581 1.924004 7.596524 1.066409 8.758912 0.000034 47 C 15.877760 0.745001 11.670472 0.653323 21.658784 0.24276517E+03 0.50380448E+04 7.350883 5.690462 -0.230054 1.991622 0.999234 22.506676 65.090909 0.590052 0.500196 -0.995484 0.062593 -0.095163 -0.000513 0.113904 0.038447 -0.062131 -0.054278 -0.016907 -0.006992 -0.069180 -0.034480 0.103660 8.101417 9.169075 -2.234626 2.027478 8.284560 1.087579 6.850617 0.000031 48 C 15.438078 3.702142 8.308784 0.239037 23.464820 0.29738221E+03 0.64664744E+04 7.540936 6.033976 -0.241089 1.955412 0.998340 25.690781 75.057037 0.613522 0.459117 -1.021160 0.046086 -0.026413 -0.037442 0.064988 -0.025607 0.023432 0.008092 0.058729 0.220481 -0.077415 -0.002388 0.079802 8.362441 11.909837 -1.542347 -1.684269 8.573216 0.287061 4.604271 -0.000006 49 C 17.031728 2.314733 7.912788 0.003056 37.774668 0.43072167E+03 0.10095701E+05 9.853928 6.955018 0.067512 2.022526 0.999552 27.762828 79.512913 0.620491 0.421144 -1.061940 -0.083297 0.029767 -0.006234 0.088675 -0.021228 -0.006184 0.001166 0.067510 0.073084 -0.052060 0.019548 0.032512 11.961905 10.964900 -3.498742 -1.879448 19.030964 2.682859 5.889849 -0.000008 50 C 17.511092 3.619524 7.815926 0.009477 34.202156 0.43870309E+03 0.10319608E+05 9.152757 6.998789 -0.040506 1.977986 0.999364 27.988973 80.038245 0.621881 0.418703 -1.064564 -0.089070 0.027213 -0.000931 0.093139 -0.024510 0.001694 0.002887 0.040650 0.111233 -0.050507 0.013298 0.037208 10.350360 14.191024 2.385197 -1.903037 11.636349 -0.119976 5.223707 -0.000006 51 C 18.852360 4.185028 7.575195 0.653782 21.125048 0.23467428E+03 0.48041902E+04 7.088469 5.507354 -0.186751 2.010359 0.998994 21.857123 61.733692 0.617305 0.484676 -1.008549 0.090306 0.036715 -0.031979 0.102595 0.003698 0.045164 -0.030017 0.019137 0.317123 -0.073974 -0.048584 0.122559 7.796222 9.981330 -0.726594 -1.283218 9.131074 0.292005 4.276262 0.000028 52 C 17.595219 0.980029 7.754675 0.628687 23.178715 0.24967046E+03 0.52247092E+04 7.707236 5.738152 -0.367857 1.932405 0.998993 23.204650 67.681358 0.591838 0.494548 -0.996995 0.034443 -0.064716 -0.023299 0.076924 0.015800 0.054066 -0.020952 0.057513 0.296532 -0.089447 -0.031209 0.120656 9.005016 9.278806 -2.330953 -1.794820 12.075838 2.359753 5.660403 0.000015 53 C 17.417441 3.994157 11.016652 0.211623 22.429752 0.31227561E+03 0.68855988E+04 7.341333 6.198558 -0.290250 1.935474 0.996973 26.363815 77.997801 0.602044 0.461397 -1.018147 0.031710 0.044911 0.036947 0.066239 -0.015199 -0.019810 0.045880 0.043828 -0.052979 -0.061485 0.006099 0.055386 7.835609 8.758353 2.567999 2.473002 7.583531 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6.169278 7.126495 -0.662883 42.965272 0.71470560E+03 0.18495068E+05 9.842530 8.389836 0.023901 2.016741 0.995718 30.470722 83.786547 0.640865 0.369327 -1.128103 0.033317 -0.002370 0.004517 0.033705 -0.037448 0.072948 0.038835 -0.105456 -0.022747 -0.120191 0.045235 0.074956 10.769225 10.170287 1.743555 1.980690 8.771285 -2.146724 13.366102 -0.000002 177 O 24.725369 11.342861 7.525339 -0.650416 38.444714 0.59745402E+03 0.14763303E+05 9.050299 7.578680 0.271436 2.107902 0.997341 29.356518 78.529138 0.687564 0.360507 -1.136493 -0.076905 -0.054252 0.032928 0.099709 0.000711 0.063461 -0.007764 -0.078461 -0.107086 -0.092665 0.034387 0.058278 9.928762 8.436684 3.726148 1.251687 12.599680 3.557161 8.749922 -0.000016 178 O 23.253943 9.700476 7.367226 -0.684657 40.334789 0.62113619E+03 0.15508428E+05 9.308822 7.728759 0.338811 2.116517 0.998743 29.934657 80.662284 0.680238 0.360632 -1.135659 0.112514 0.050368 0.058294 0.136362 0.000144 0.024001 -0.057336 0.016182 -0.114637 -0.079824 0.024257 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0.055224 -0.003337 -0.129612 0.184861 -0.116896 0.035084 0.081812 9.980626 7.198373 -0.689967 -0.214868 15.988498 -1.236631 6.755005 -0.000008 190 O 11.952366 10.791600 7.042453 -0.668353 37.797410 0.57633722E+03 0.14120147E+05 8.880237 7.432123 0.310342 2.117255 0.997862 29.337544 78.255329 0.695606 0.359402 -1.136867 0.043336 -0.103626 0.014325 0.113232 -0.029272 0.013941 0.002315 -0.012205 0.155383 -0.057192 0.003049 0.054142 9.647865 12.958275 -4.816582 -0.740691 10.153686 0.814426 5.831633 -0.000013 191 O 12.980937 13.490922 6.949864 -0.735289 52.308418 0.81657608E+03 0.21872771E+05 11.244197 8.984711 -0.211109 1.918785 0.997037 32.127238 90.224276 0.616817 0.370717 -1.125718 0.060439 -0.041705 0.002640 0.073479 -0.040149 -0.006544 -0.017403 0.091716 0.174112 -0.092268 0.031931 0.060337 12.944887 17.107203 -2.975314 -2.195400 11.943255 4.209218 9.784201 -0.000003 192 O 6.949199 -0.004265 6.169268 -0.662844 42.960937 0.71462323E+03 0.18492330E+05 9.841698 8.389223 0.023909 2.016769 0.995718 30.469692 83.781248 0.640905 0.369316 -1.128116 -0.033299 -0.004528 -0.002366 0.033689 0.072939 0.037374 -0.038799 -0.041319 0.169516 -0.120129 0.045219 0.074911 10.768237 10.169172 1.980566 -1.743205 13.365027 2.146478 8.770512 -0.000003 193 O 12.820621 6.719110 4.220628 -0.650432 38.447582 0.59750836E+03 0.14765014E+05 9.050860 7.579121 0.271448 2.107897 0.997342 29.357077 78.532193 0.687529 0.360516 -1.136484 -0.076908 -0.032924 -0.054258 0.099713 -0.063516 0.000715 0.007792 0.014294 0.171235 -0.092720 0.034432 0.058288 9.929399 8.437157 -1.251754 3.726378 8.750497 -3.557458 12.600541 -0.000017 194 O 11.349194 6.877221 2.578244 -0.684648 40.333655 0.62112790E+03 0.15508146E+05 9.308559 7.728636 0.338686 2.116460 0.998743 29.934905 80.662357 0.680254 0.360625 -1.135666 0.112512 -0.058282 0.050372 0.136356 -0.024073 0.000141 0.057356 0.065428 0.033013 -0.079869 0.024251 0.055617 10.161855 13.474396 1.522008 4.325579 7.863143 1.793400 9.148025 -0.000006 195 O 10.911099 8.939813 0.629604 -0.673331 40.722988 0.65278261E+03 0.16517453E+05 9.406579 7.993436 0.121570 2.053317 0.996998 29.966471 81.532173 0.659480 0.367054 -1.129623 0.066664 0.079604 -0.059297 0.119570 -0.010013 -0.041391 0.028102 -0.015334 -0.087443 -0.060497 0.006705 0.053792 10.056466 14.165468 3.774740 0.616938 8.710495 0.926276 7.293435 -0.000008 196 O 20.107913 10.620677 14.164674 -0.642328 35.016783 0.57507556E+03 0.14082409E+05 8.462171 7.446980 0.339867 2.138052 0.997051 28.978646 77.295218 0.691651 0.361632 -1.135039 -0.066573 -0.085787 -0.039998 0.115720 -0.012324 -0.046629 -0.011718 -0.066321 -0.029027 -0.069234 0.028430 0.040805 8.784386 6.822508 1.399954 -0.552869 10.405175 -2.979529 9.125474 -0.000012 197 O 24.720608 13.620544 5.435679 -0.624875 39.522822 0.65984002E+03 0.16712269E+05 9.262205 8.057501 0.102849 2.060407 0.996532 29.305702 79.327227 0.655414 0.368972 -1.130090 -0.055575 0.039926 -0.042633 0.080624 0.055232 0.026137 0.003373 -0.157243 0.102016 -0.116888 0.035066 0.081823 9.980677 7.198430 -0.214882 0.689968 6.755068 1.236632 15.988533 -0.000008 198 O 23.857117 14.164679 3.452853 -0.668350 37.797305 0.57633431E+03 0.14120061E+05 8.880226 7.432107 0.310287 2.117240 0.997864 29.337522 78.255288 0.695606 0.359402 -1.136867 0.043339 0.014323 0.103627 0.113234 0.013951 0.029222 -0.002284 -0.083796 -0.059410 -0.057143 0.002990 0.054153 9.647851 12.958273 -0.740701 4.816582 5.831622 -0.814426 10.153658 -0.000013 199 O 9.012687 14.072086 0.753531 -0.735286 52.309486 0.81659317E+03 0.21873385E+05 11.244474 8.984912 -0.211086 1.918798 0.997036 32.127190 90.225036 0.616798 0.370726 -1.125709 0.060439 0.002642 0.041708 0.073481 -0.006546 0.040081 0.017440 -0.041207 -0.224623 -0.092232 0.031882 0.060350 12.945225 17.107679 -2.195431 2.975350 9.784432 -4.209335 11.943563 -0.000003 200 O 10.917448 13.291490 0.004273 -0.662885 42.962460 0.71464913E+03 0.18493133E+05 9.841824 8.389290 0.023892 2.016737 0.995718 30.470393 83.782963 0.640914 0.369308 -1.128124 -0.033315 -0.002374 0.004519 0.033704 0.037395 -0.073003 0.038836 -0.105453 -0.022758 -0.120217 0.045267 0.074950 10.768402 10.169494 -1.743356 -1.980604 8.770659 -2.146475 13.365052 -0.000002 201 O 12.820622 0.403122 2.901593 -0.650419 38.446034 0.59747972E+03 0.14764122E+05 9.050583 7.578916 0.271439 2.107902 0.997341 29.356742 78.530667 0.687542 0.360514 -1.136486 -0.076900 0.032926 0.054255 0.099706 0.063468 -0.000763 0.007796 0.014301 0.171250 -0.092679 0.034398 0.058281 9.929073 8.436890 1.251719 -3.726209 8.750262 -3.557325 12.600068 -0.000017 202 O 11.349194 0.245011 4.543977 -0.684652 40.330465 0.62105994E+03 0.15505970E+05 9.307891 7.728055 0.338656 2.116458 0.998745 29.934161 80.658167 0.680303 0.360610 -1.135682 0.112514 0.058303 -0.050376 0.136369 0.023997 -0.000196 0.057367 0.065413 0.033017 -0.079861 0.024308 0.055554 10.161146 13.473599 -1.521781 -4.325368 7.862506 1.793164 9.147333 -0.000006 203 O 18.847598 12.426861 6.492617 -0.673304 40.721349 0.65274613E+03 0.16516291E+05 9.406296 7.993186 0.121675 2.053354 0.996999 29.965855 81.529778 0.659494 0.367051 -1.129625 0.066634 -0.079608 0.059299 0.119557 0.009927 0.041333 0.028099 -0.015298 -0.087498 -0.060474 0.006781 0.053693 10.056147 14.164927 -3.774764 -0.616780 8.710343 0.926142 7.293172 -0.000007 204 O 20.107914 10.746018 7.201990 -0.642315 35.016468 0.57506727E+03 0.14082158E+05 8.462138 7.446943 0.339820 2.138041 0.997050 28.978433 77.294582 0.691651 0.361634 -1.135037 -0.066572 0.085781 0.039998 0.115716 0.012270 0.046584 -0.011721 -0.066325 -0.029023 -0.069179 0.028377 0.040802 8.784357 6.822475 -1.399943 0.552878 10.405176 -2.979531 9.125421 -0.000013 205 O 16.784109 7.746130 1.686542 -0.624879 39.522469 0.65983110E+03 0.16711969E+05 9.262108 8.057406 0.102899 2.060422 0.996532 29.305608 79.326525 0.655424 0.368968 -1.130094 -0.055581 -0.039924 0.042634 0.080628 -0.055288 -0.026193 0.003376 -0.157235 0.102020 -0.116932 0.035071 0.081862 9.980589 7.198328 0.214874 -0.689967 6.754996 1.236620 15.988443 -0.000008 206 O 15.920617 7.201996 3.669369 -0.668343 37.797558 0.57633921E+03 0.14120215E+05 8.880293 7.432163 0.310315 2.117253 0.997864 29.337393 78.255120 0.695600 0.359405 -1.136865 0.043332 -0.014324 -0.103627 0.113232 -0.014000 -0.029274 -0.002282 -0.083788 -0.059391 -0.057198 0.003035 0.054163 9.647929 12.958356 0.740706 -4.816630 5.831655 -0.814432 10.153775 -0.000012 207 O 16.949187 7.294588 6.368690 -0.735282 52.311347 0.81662482E+03 0.21874524E+05 11.244917 8.985198 -0.211117 1.918789 0.997036 32.127453 90.227440 0.616774 0.370735 -1.125698 0.060437 -0.002640 -0.041705 0.073477 0.006492 -0.040133 0.017433 -0.041212 -0.224622 -0.092259 0.031914 0.060345 12.945799 17.108538 2.195603 -2.975552 9.784782 -4.209531 11.944077 -0.000004 208 O 18.853947 8.075185 7.117948 -0.662883 42.965274 0.71470563E+03 0.18495069E+05 9.842530 8.389836 0.023900 2.016741 0.995718 30.470724 83.786553 0.640865 0.369327 -1.128103 -0.033317 0.002370 -0.004517 0.033705 -0.037448 0.072948 0.038835 -0.105455 -0.022747 -0.120191 0.045236 0.074955 10.769224 10.170287 1.743555 1.980691 8.771284 -2.146724 13.366102 -0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000151 The total net atomic charge of the unit cell is -0.000005 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= 92072 The rms potential error without charges in kcal/mol is= 8.00315 The rms potential error with partial charges in kcal/mol is= 1.15197 The RRMSE value at monopole order= 0.14394 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.13596 The RRMSE value at monopole order with cloud penetration is= 0.14194 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.68895 The RRMSE value at dipole order= 0.21104 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.67452 The RRMSE value at dipole order with cloud penetration= 0.20923 ****************************************************** 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.