222 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.541700 0.000000 0.000000 }, { 0.000000 17.885000 0.000000 }, { 0.000000 -1.035742 23.741418 }] Zn 7.344485 15.478871 22.996175 0.994825 Zn 2.220578 16.769981 21.668080 0.942341 Zn 7.344485 9.795016 12.615952 0.994827 Zn 2.220578 8.503906 13.944047 0.942346 Zn 0.197215 1.370387 0.745243 0.994826 Zn 5.321122 0.079277 2.073338 0.942340 Zn 0.197215 7.054242 11.125466 0.994829 Zn 5.321122 8.345352 9.797371 0.942340 H 3.733142 15.516227 17.359725 0.119299 H 5.603483 2.396488 17.302745 0.118166 H 5.578595 14.111820 15.196882 0.118018 H 0.493227 -0.697974 18.007866 0.119301 H 7.041685 -0.527617 15.906750 0.107027 H 0.580711 2.909307 20.429490 0.116485 H 1.229297 13.685255 13.577717 0.118861 H 4.186398 1.133998 18.651258 0.114129 H 6.690996 1.673747 21.775629 0.103718 H 4.707529 15.413626 19.465589 0.119702 H 4.746746 12.008494 14.665074 0.121209 H 2.083018 15.798324 14.050171 0.113936 H 3.733142 9.757660 18.252402 0.119300 H 5.603483 4.992399 18.309382 0.118166 H 5.578595 11.162067 20.415245 0.118019 H 0.493227 8.086861 17.604261 0.119301 H 7.041685 7.916504 19.705377 0.107027 H 0.580711 4.479580 15.182637 0.116486 H 1.229297 11.588632 22.034410 0.118861 H 4.186398 6.254889 16.960869 0.114129 H 6.690996 5.715140 13.836498 0.103719 H 4.707529 9.860261 16.146538 0.119702 H 4.746746 13.265393 20.947053 0.121209 H 2.083018 9.475563 21.561956 0.113937 H 3.808559 1.333031 6.381693 0.119300 H 1.938217 14.452770 6.438673 0.118166 H 1.963105 2.737438 8.544536 0.118018 H 7.048473 17.547232 5.733552 0.119301 H 0.500015 17.376875 7.834668 0.107027 H 6.960989 13.939951 3.311928 0.116485 H 6.312403 3.164003 10.163701 0.118860 H 3.355302 15.715260 5.090160 0.114129 H 0.850704 15.175511 1.965789 0.103718 H 2.834171 1.435632 4.275829 0.119702 H 2.794954 4.840764 9.076344 0.121208 H 5.458682 1.050934 9.691247 0.113936 H 3.808559 7.091598 5.489016 0.119299 H 1.938217 11.856859 5.432036 0.118165 H 1.963105 5.687191 3.326173 0.118018 H 7.048473 8.762397 6.137157 0.119301 H 0.500015 8.932754 4.036041 0.107027 H 6.960989 12.369678 8.558781 0.116484 H 6.312403 5.260626 1.707008 0.118861 H 3.355302 10.594369 6.780549 0.114129 H 0.850704 11.134118 9.904920 0.103718 H 2.834171 6.988997 7.594880 0.119702 H 2.794954 3.583865 2.794365 0.121209 H 5.458682 7.373695 2.179462 0.113936 C 2.327369 11.275991 13.782131 0.616536 C 4.606470 15.866411 17.491015 -0.136355 C 6.980598 2.833525 18.743375 0.098778 C 5.818422 2.266189 18.219164 -0.133304 C 5.274665 1.316693 20.358741 -0.025299 C 7.127661 16.234929 20.280869 0.602039 C 4.547645 16.531291 15.057757 -0.305859 C 3.911880 15.167438 14.695700 0.099267 C 5.286732 16.446355 16.414342 0.096321 C 6.470024 16.291003 18.934018 -0.031313 C 4.692446 14.027458 14.863552 -0.139732 C 7.154057 16.857293 17.875151 -0.082137 C 3.488036 -0.222349 15.206378 0.693872 C 6.568821 16.949804 16.623741 -0.149343 C 7.309416 2.574390 20.071232 -0.138491 C 1.225526 4.673423 18.581933 0.694757 C 2.117709 13.772273 13.903449 -0.081038 C 4.975259 1.515434 19.021387 -0.082778 C 5.485833 16.911437 13.887305 0.699156 C 6.461729 1.833372 20.867519 -0.084867 C 4.331952 0.551504 21.237648 0.548575 C 5.184919 15.797244 18.740288 -0.082814 C 4.197710 12.776284 14.554676 -0.091974 C 2.619987 15.028915 14.193569 -0.147490 C 2.896767 12.634909 14.081035 -0.030119 C 2.327369 13.997896 21.829996 0.616538 C 4.606470 9.407476 18.121112 -0.136355 C 6.980598 4.555362 16.868752 0.098779 C 5.818422 5.122698 17.392963 -0.133303 C 5.274665 6.072194 15.253386 -0.025298 C 7.127661 9.038958 15.331258 0.602038 C 4.547645 8.742596 20.554370 -0.305859 C 3.911880 10.106449 20.916427 0.099267 C 5.286732 8.827532 19.197785 0.096319 C 6.470024 8.982884 16.678109 -0.031311 C 4.692446 11.246429 20.748575 -0.139732 C 7.154057 8.416594 17.736976 -0.082137 C 3.488036 7.611236 20.405749 0.693872 C 6.568821 8.324083 18.988386 -0.149343 C 7.309416 4.814497 15.540895 -0.138490 C 1.225526 2.715464 17.030194 0.694757 C 2.117709 11.501614 21.708678 -0.081038 C 4.975259 5.873453 16.590740 -0.082778 C 5.485833 8.362450 21.724822 0.699156 C 6.461729 5.555515 14.744608 -0.084866 C 4.331952 6.837383 14.374479 0.548581 C 5.184919 9.476643 16.871839 -0.082814 C 4.197710 12.497603 21.057451 -0.091974 C 2.619987 10.244972 21.418558 -0.147489 C 2.896767 12.638978 21.531092 -0.030119 C 5.214331 5.573267 9.959287 0.616536 C 2.935230 0.982847 6.250403 -0.136354 C 0.561102 14.015733 4.998043 0.098779 C 1.723278 14.583069 5.522254 -0.133303 C 2.267035 15.532565 3.382677 -0.025299 C 0.414039 0.614329 3.460549 0.602038 C 2.994055 0.317967 8.683661 -0.305859 C 3.629820 1.681820 9.045718 0.099266 C 2.254968 0.402903 7.327076 0.096321 C 1.071676 0.558255 4.807400 -0.031312 C 2.849254 2.821800 8.877866 -0.139733 C 0.387643 -0.008035 5.866267 -0.082136 C 4.053664 17.071607 8.535040 0.693872 C 0.972879 -0.100546 7.117677 -0.149343 C 0.232284 14.274868 3.670186 -0.138490 C 6.316174 12.175835 5.159485 0.694757 C 5.423991 3.076985 9.837969 -0.081038 C 2.566441 15.333824 4.720031 -0.082778 C 2.055867 -0.062179 9.854113 0.699156 C 1.079971 15.015886 2.873899 -0.084866 C 3.209748 16.297754 2.503770 0.548578 C 2.356781 1.052014 5.001130 -0.082813 C 3.343990 4.072974 9.186742 -0.091975 C 4.921713 1.820343 9.547849 -0.147490 C 4.644933 4.214349 9.660383 -0.030119 C 5.214331 2.851362 1.911422 0.616537 C 2.935230 7.441782 5.620306 -0.136354 C 0.561102 12.293896 6.872666 0.098778 C 1.723278 11.726560 6.348455 -0.133304 C 2.267035 10.777064 8.488032 -0.025300 C 0.414039 7.810300 8.410160 0.602038 C 2.994055 8.106662 3.187048 -0.305859 C 3.629820 6.742809 2.824991 0.099267 C 2.254968 8.021726 4.543633 0.096320 C 1.071676 7.866374 7.063309 -0.031312 C 2.849254 5.602829 2.992843 -0.139732 C 0.387643 8.432664 6.004442 -0.082137 C 4.053664 9.238022 3.335669 0.693872 C 0.972879 8.525175 4.753032 -0.149343 C 0.232284 12.034761 8.200523 -0.138491 C 6.316174 14.133794 6.711224 0.694757 C 5.423991 5.347644 2.032740 -0.081038 C 2.566441 10.975805 7.150678 -0.082778 C 2.055867 8.486808 2.016596 0.699156 C 1.079971 11.293743 8.996810 -0.084866 C 3.209748 10.011875 9.366939 0.548571 C 2.356781 7.372615 6.869579 -0.082813 C 3.343990 4.351655 2.683967 -0.091974 C 4.921713 6.604286 2.322860 -0.147490 C 4.644933 4.210280 2.210326 -0.030119 C 0.314489 3.694443 17.806063 -0.301212 C 7.227211 13.154815 5.935354 -0.301212 O 3.245948 0.178699 20.690171 -0.496637 O 1.162930 11.231398 13.328432 -0.576336 O 6.478320 15.744360 21.239785 -0.528484 O 4.602700 0.351624 22.433028 -0.399735 O 0.753416 16.683511 20.349956 -0.542784 O 3.063439 10.280816 14.025243 -0.515857 O 1.315272 16.808025 23.415686 -0.689857 O 3.245948 7.210188 14.921956 -0.496643 O 1.162930 14.042489 22.283695 -0.576338 O 6.478320 9.529527 14.372342 -0.528484 O 4.602700 7.037263 13.179099 -0.399752 O 0.753416 8.590376 15.262171 -0.542787 O 3.063439 14.993071 21.586884 -0.515859 O 1.315272 8.465862 12.196441 -0.689869 O 4.295752 16.670559 3.051247 -0.496638 O 6.378770 5.617860 10.412986 -0.576336 O 1.063380 1.104898 2.501633 -0.528483 O 2.939000 16.497634 1.308390 -0.399746 O 6.788284 0.165747 3.391462 -0.542785 O 4.478261 6.568442 9.716175 -0.515856 O 6.226428 0.041233 0.325732 -0.689855 O 4.295752 9.639070 8.819462 -0.496635 O 6.378770 2.806769 1.457723 -0.576339 O 1.063380 7.319731 9.369076 -0.528485 O 2.939000 9.811995 10.562319 -0.399725 O 6.788284 8.258882 8.479247 -0.542789 O 4.478261 1.856187 2.154534 -0.515859 O 6.226428 8.383396 11.544977 -0.689863 F 1.791908 5.571848 17.768789 -0.202729 F 2.227818 4.075474 19.239095 -0.207526 F 6.559016 16.117992 13.835549 -0.197448 F 5.939843 0.288746 13.957342 -0.211600 F 0.524902 5.367700 19.488380 -0.199458 F 4.032547 0.891948 15.709221 -0.205534 F 2.494794 -0.575523 16.020946 -0.190908 F 4.869676 16.796845 12.705457 -0.207028 F 2.926934 0.124700 14.036164 -0.210872 F 1.791908 1.817039 17.843338 -0.202729 F 2.227818 3.313413 16.373032 -0.207525 F 6.559016 9.155895 21.776578 -0.197448 F 5.939843 7.100141 21.654785 -0.211599 F 0.524902 2.021187 16.123747 -0.199457 F 4.032547 6.496939 19.902906 -0.205533 F 2.494794 7.964410 19.591181 -0.190908 F 4.869676 8.477042 22.906670 -0.207028 F 2.926934 7.264187 21.575963 -0.210871 F 5.749792 11.277410 5.972629 -0.202729 F 5.313882 12.773784 4.502323 -0.207527 F 0.982684 0.731266 9.905869 -0.197448 F 1.601857 16.560512 9.784076 -0.211599 F 7.016798 11.481558 4.253038 -0.199458 F 3.509153 15.957310 8.032197 -0.205533 F 5.046906 17.424781 7.720472 -0.190908 F 2.672024 0.052413 11.035961 -0.207029 F 4.614766 16.724558 9.705254 -0.210871 F 5.749792 15.032219 5.898080 -0.202729 F 5.313882 13.535845 7.368386 -0.207525 F 0.982684 7.693363 1.964840 -0.197449 F 1.601857 9.749117 2.086633 -0.211601 F 7.016798 14.828071 7.617671 -0.199457 F 3.509153 10.352319 3.838512 -0.205533 F 5.046906 8.884848 4.150237 -0.190908 F 2.672024 8.372216 0.834748 -0.207030 F 4.614766 9.585071 2.165455 -0.210873 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Zn 7.344485 15.478871 22.996175 0.994825 79.919009 0.16539317E+04 0.51311949E+05 15.727757 13.707873 0.145897 1.923006 0.998918 44.753124 122.811896 0.463395 0.426043 -1.119859 -0.052572 -0.079106 0.036137 0.101624 0.070477 0.032040 -0.054598 -0.098043 -0.242188 -0.122616 -0.009328 0.131945 17.958036 17.277292 -4.179542 -1.059635 15.060925 3.344644 21.535890 0.027159 2 Zn 2.220578 16.769981 21.668080 0.942341 90.378209 0.18074799E+04 0.57291189E+05 16.838197 14.192378 0.029674 1.878740 0.998641 46.033999 127.376440 0.462406 0.417896 -1.126121 0.026726 -0.004172 -0.009000 0.028507 -0.037986 0.020284 -0.013587 0.010706 0.280974 -0.085245 -0.013915 0.099160 19.514131 22.482721 3.149222 -2.502255 18.197303 -2.607202 17.862367 0.053097 3 Zn 7.344485 9.795016 12.615952 0.994827 79.918412 0.16539172E+04 0.51311380E+05 15.727674 13.707808 0.145901 1.923009 0.998918 44.752973 122.811290 0.463396 0.426043 -1.119859 -0.052574 0.079108 -0.036139 0.101627 -0.070478 -0.032041 -0.054599 -0.098039 -0.242186 -0.122617 -0.009327 0.131944 17.957934 17.277193 4.179507 1.059625 15.060847 3.344622 21.535762 0.027102 4 Zn 2.220578 8.503906 13.944047 0.942346 90.378348 0.18074816E+04 0.57291258E+05 16.838210 14.192380 0.029664 1.878737 0.998642 46.034036 127.376553 0.462406 0.417896 -1.126122 0.026726 0.004171 0.009001 0.028508 0.037988 -0.020281 -0.013587 0.010703 0.280976 -0.085246 -0.013913 0.099160 19.514154 22.482757 -3.149236 2.502272 18.197309 -2.607207 17.862394 0.053075 5 Zn 0.197215 1.370387 0.745243 0.994826 79.918755 0.16539255E+04 0.51311704E+05 15.727722 13.707845 0.145900 1.923008 0.998918 44.753058 122.811621 0.463396 0.426043 -1.119859 0.052573 0.079107 -0.036138 0.101625 0.070478 0.032041 -0.054598 -0.098041 -0.242185 -0.122616 -0.009328 0.131944 17.957993 17.277252 -4.179530 -1.059639 15.060894 3.344638 21.535834 0.027159 6 Zn 5.321122 0.079277 2.073338 0.942340 90.378750 0.18074929E+04 0.57291716E+05 16.838268 14.192434 0.029662 1.878735 0.998642 46.034157 127.377063 0.462405 0.417896 -1.126121 -0.026726 0.004171 0.009001 0.028508 -0.037987 0.020282 -0.013587 0.010704 0.280974 -0.085245 -0.013914 0.099160 19.514217 22.482832 3.149243 -2.502268 18.197379 -2.607215 17.862440 0.053089 7 Zn 0.197215 7.054242 11.125466 0.994829 79.918548 0.16539196E+04 0.51311477E+05 15.727696 13.707822 0.145896 1.923007 0.998918 44.752990 122.811386 0.463396 0.426043 -1.119859 0.052572 -0.079105 0.036138 0.101624 -0.070477 -0.032040 -0.054598 -0.098042 -0.242186 -0.122616 -0.009328 0.131944 17.957965 17.277220 4.179523 1.059635 15.060866 3.344633 21.535810 0.027102 8 Zn 5.321122 8.345352 9.797371 0.942340 90.378317 0.18074820E+04 0.57291269E+05 16.838202 14.192380 0.029677 1.878741 0.998641 46.034041 127.376538 0.462406 0.417896 -1.126122 -0.026726 -0.004172 -0.009000 0.028508 0.037985 -0.020286 -0.013587 0.010703 0.280981 -0.085245 -0.013918 0.099163 19.514138 22.482730 -3.149221 2.502256 18.197296 -2.607205 17.862387 0.053059 9 H 3.733142 15.516227 17.359725 0.119299 1.131460 0.86436658E+01 0.85913780E+02 1.752793 1.689789 -1.007088 2.399710 0.998190 3.412707 9.396971 0.497443 1.238791 -0.719711 -0.039069 -0.017042 0.001747 0.042660 0.014544 -0.004279 -0.005508 0.020487 0.002250 -0.018631 -0.000941 0.019572 1.769410 2.154733 0.281018 0.209721 1.537196 0.068721 1.616301 0.000086 10 H 5.603483 2.396488 17.302745 0.118166 1.040683 0.80903731E+01 0.80701586E+02 1.774209 1.725450 -1.258798 2.283394 0.994018 3.800645 11.195413 0.444964 1.379964 -0.686610 -0.013842 0.002623 -0.039860 0.042276 0.004667 0.007673 -0.003964 0.013510 0.044908 -0.016932 -0.001282 0.018214 1.783272 1.578659 0.070409 0.150202 1.658759 -0.135015 2.112397 0.000175 11 H 5.578595 14.111820 15.196882 0.118018 1.160057 0.88951004E+01 0.89161551E+02 1.789307 1.719018 -1.058474 2.374737 0.997556 3.475382 9.649718 0.490499 1.245780 -0.717792 0.038463 -0.003399 0.014943 0.041403 -0.006937 0.012081 -0.001021 0.008846 -0.043452 -0.019331 0.000085 0.019245 1.800331 2.206676 0.154599 0.292744 1.666592 0.115148 1.527724 -0.000016 12 H 0.493227 -0.697974 18.007866 0.119301 1.066653 0.78575005E+01 0.77713191E+02 1.795358 1.692635 -1.254796 2.287302 0.994179 3.755600 10.971658 0.452921 1.367331 -0.689034 0.038471 0.014419 0.005724 0.041481 0.005901 0.001500 -0.001176 0.022677 -0.008889 -0.011564 -0.002781 0.014345 1.845187 2.365595 0.320447 0.141730 1.574911 0.019118 1.595056 0.000137 13 H 7.041685 -0.527617 15.906750 0.107027 1.152111 0.89712928E+01 0.92175704E+02 1.914189 1.826679 -1.520566 2.149064 0.991300 4.122409 12.475848 0.427409 1.394764 -0.682221 0.023480 0.019136 -0.025873 0.039836 0.006690 -0.003968 -0.007125 0.014486 0.010926 -0.013447 0.000555 0.012892 1.932423 1.916409 0.237957 -0.250327 1.674912 -0.215288 2.205949 0.000042 14 H 0.580711 2.909307 20.429490 0.116485 1.226403 0.94216888E+01 0.95725159E+02 1.849140 1.763096 -1.098228 2.353868 0.996939 3.536511 9.858278 0.487253 1.237241 -0.719647 0.034118 0.008683 0.021979 0.041503 0.005791 0.011961 -0.000499 0.014481 0.032561 -0.015670 -0.003718 0.019388 1.876919 2.245342 0.404693 0.213901 1.721511 0.002001 1.663905 -0.000010 15 H 1.229297 13.685255 13.577717 0.118861 1.168587 0.85991246E+01 0.85023882E+02 1.760760 1.659824 -0.982142 2.411006 0.998199 3.387553 9.183888 0.515606 1.201437 -0.728115 -0.037995 -0.000372 -0.015161 0.040910 -0.003948 0.008697 -0.001932 0.012098 -0.029345 -0.012968 -0.002302 0.015270 1.786427 2.256442 0.113098 0.302139 1.614062 0.084726 1.488776 -0.000003 16 H 4.186398 1.133998 18.651258 0.114129 1.042971 0.77368943E+01 0.76612962E+02 1.797124 1.700635 -1.333442 2.244352 0.992675 3.914693 11.634691 0.441249 1.401802 -0.681291 -0.033516 -0.016239 -0.016584 0.040769 0.011123 0.005732 0.001108 0.010966 0.006127 -0.013721 -0.000196 0.013917 1.846894 2.234686 0.307852 0.276722 1.656180 0.095294 1.649816 0.000370 17 H 6.690996 1.673747 21.775629 0.103718 1.144985 0.83735336E+01 0.83326518E+02 1.814921 1.694253 -1.068716 2.358595 0.996726 3.688056 10.468063 0.478798 1.285520 -0.706612 0.010121 -0.002980 0.035503 0.037038 0.008566 0.008200 0.000265 0.010128 0.020440 -0.014155 -0.000055 0.014211 1.879695 1.540795 0.007827 0.180780 1.537080 -0.270566 2.561210 -0.000022 18 H 4.707529 15.413626 19.465589 0.119702 1.027868 0.73303916E+01 0.71012679E+02 1.724456 1.612364 -1.251726 2.284016 0.994849 3.684833 10.537398 0.475409 1.329934 -0.696168 -0.022295 -0.013730 0.028268 0.038531 0.007962 0.000735 -0.003404 0.013482 0.001274 -0.011606 0.001323 0.010283 1.767141 1.652941 0.232065 -0.327053 1.598185 -0.357831 2.050296 0.000072 19 H 4.746746 12.008494 14.665074 0.121209 1.043983 0.73271316E+01 0.70445658E+02 1.698113 1.578238 -1.131254 2.343770 0.996445 3.515688 9.774571 0.499739 1.274801 -0.708844 0.025363 -0.030188 0.004908 0.039732 -0.004784 0.007670 0.000599 0.007975 -0.028663 -0.012720 -0.000354 0.013075 1.750622 1.669753 -0.405384 0.087566 2.247433 -0.089098 1.334679 0.000066 20 H 2.083018 15.798324 14.050171 0.113936 1.160159 0.87592765E+01 0.88823550E+02 1.883322 1.775036 -1.292141 2.262934 0.994534 3.837466 11.271219 0.447784 1.348893 -0.692885 -0.026481 0.027569 -0.011707 0.039979 -0.005049 0.008294 -0.000547 0.005355 -0.028321 -0.012981 -0.000006 0.012987 1.923242 1.910957 -0.396046 0.104823 2.342076 -0.016318 1.516692 0.000014 21 H 3.733142 9.757660 18.252402 0.119300 1.131461 0.86436743E+01 0.85913886E+02 1.752793 1.689789 -1.007088 2.399709 0.998190 3.412709 9.396978 0.497443 1.238791 -0.719711 -0.039069 0.017042 -0.001747 0.042660 -0.014544 0.004279 -0.005508 0.020487 0.002250 -0.018631 -0.000941 0.019572 1.769411 2.154734 -0.281019 -0.209721 1.537197 0.068721 1.616302 0.000086 22 H 5.603483 4.992399 18.309382 0.118166 1.040684 0.80903844E+01 0.80701721E+02 1.774209 1.725451 -1.258797 2.283394 0.994018 3.800647 11.195418 0.444964 1.379963 -0.686610 -0.013842 -0.002623 0.039860 0.042276 -0.004667 -0.007673 -0.003964 0.013510 0.044908 -0.016932 -0.001282 0.018214 1.783272 1.578660 -0.070409 -0.150202 1.658759 -0.135015 2.112398 0.000179 23 H 5.578595 11.162067 20.415245 0.118019 1.160057 0.88951007E+01 0.89161555E+02 1.789306 1.719018 -1.058473 2.374737 0.997556 3.475383 9.649721 0.490499 1.245779 -0.717793 0.038463 0.003399 -0.014943 0.041403 0.006937 -0.012081 -0.001021 0.008846 -0.043452 -0.019331 0.000085 0.019245 1.800330 2.206676 -0.154599 -0.292744 1.666592 0.115148 1.527724 -0.000005 24 H 0.493227 8.086861 17.604261 0.119301 1.066653 0.78575034E+01 0.77713232E+02 1.795359 1.692636 -1.254797 2.287301 0.994179 3.755602 10.971667 0.452921 1.367331 -0.689034 0.038471 -0.014419 -0.005724 0.041481 -0.005901 -0.001500 -0.001176 0.022677 -0.008889 -0.011564 -0.002781 0.014344 1.845188 2.365596 -0.320447 -0.141730 1.574912 0.019118 1.595057 0.000135 25 H 7.041685 7.916504 19.705377 0.107027 1.152112 0.89713045E+01 0.92175854E+02 1.914190 1.826680 -1.520567 2.149063 0.991300 4.122412 12.475859 0.427409 1.394764 -0.682222 0.023480 -0.019136 0.025873 0.039836 -0.006690 0.003968 -0.007125 0.014486 0.010926 -0.013447 0.000555 0.012892 1.932424 1.916410 -0.237958 0.250327 1.674913 -0.215288 2.205950 0.000047 26 H 0.580711 4.479580 15.182637 0.116486 1.226400 0.94216575E+01 0.95724752E+02 1.849136 1.763092 -1.098224 2.353870 0.996939 3.536505 9.858254 0.487254 1.237240 -0.719647 0.034118 -0.008683 -0.021979 0.041503 -0.005791 -0.011961 -0.000499 0.014481 0.032561 -0.015670 -0.003718 0.019387 1.876915 2.245337 -0.404692 -0.213900 1.721507 0.002001 1.663902 -0.000034 27 H 1.229297 11.588632 22.034410 0.118861 1.168589 0.85991431E+01 0.85024112E+02 1.760762 1.659826 -0.982144 2.411006 0.998199 3.387558 9.183905 0.515606 1.201437 -0.728115 -0.037995 0.000372 0.015161 0.040910 0.003948 -0.008697 -0.001932 0.012098 -0.029345 -0.012968 -0.002302 0.015270 1.786428 2.256444 -0.113098 -0.302139 1.614063 0.084726 1.488778 0.000023 28 H 4.186398 6.254889 16.960869 0.114129 1.042975 0.77369358E+01 0.76613485E+02 1.797130 1.700639 -1.333450 2.244348 0.992675 3.914706 11.634743 0.441248 1.401802 -0.681291 -0.033516 0.016239 0.016584 0.040769 -0.011123 -0.005732 0.001108 0.010966 0.006127 -0.013721 -0.000197 0.013917 1.846900 2.234694 -0.307854 -0.276723 1.656184 0.095295 1.649821 0.000369 29 H 6.690996 5.715140 13.836498 0.103719 1.144999 0.83736523E+01 0.83327949E+02 1.814929 1.694260 -1.068740 2.358581 0.996726 3.688078 10.468122 0.478800 1.285513 -0.706614 0.010122 0.002979 -0.035503 0.037038 -0.008566 -0.008201 0.000266 0.010128 0.020440 -0.014154 -0.000057 0.014212 1.879704 1.540802 -0.007827 -0.180781 1.537086 -0.270567 2.561223 -0.000041 30 H 4.707529 9.860261 16.146538 0.119702 1.027867 0.73303787E+01 0.71012528E+02 1.724455 1.612363 -1.251725 2.284017 0.994849 3.684830 10.537390 0.475409 1.329935 -0.696167 -0.022295 0.013730 -0.028268 0.038531 -0.007962 -0.000735 -0.003403 0.013482 0.001274 -0.011606 0.001323 0.010283 1.767140 1.652940 -0.232065 0.327052 1.598184 -0.357831 2.050295 0.000067 31 H 4.746746 13.265393 20.947053 0.121209 1.043983 0.73271373E+01 0.70445738E+02 1.698114 1.578240 -1.131254 2.343770 0.996445 3.515691 9.774586 0.499738 1.274803 -0.708844 0.025363 0.030188 -0.004908 0.039732 0.004784 -0.007670 0.000599 0.007975 -0.028663 -0.012721 -0.000354 0.013075 1.750623 1.669754 0.405384 -0.087566 2.247435 -0.089098 1.334680 0.000078 32 H 2.083018 9.475563 21.561956 0.113937 1.160159 0.87592722E+01 0.88823494E+02 1.883321 1.775036 -1.292139 2.262934 0.994534 3.837465 11.271215 0.447784 1.348893 -0.692885 -0.026481 -0.027569 0.011707 0.039979 0.005049 -0.008294 -0.000547 0.005355 -0.028321 -0.012981 -0.000006 0.012987 1.923241 1.910957 0.396046 -0.104823 2.342075 -0.016318 1.516692 0.000026 33 H 3.808559 1.333031 6.381693 0.119300 1.131465 0.86437023E+01 0.85914149E+02 1.752788 1.689785 -1.007087 2.399710 0.998190 3.412717 9.396969 0.497447 1.238780 -0.719714 0.039069 0.017042 -0.001747 0.042660 0.014544 -0.004279 -0.005508 0.020487 0.002250 -0.018631 -0.000941 0.019572 1.769406 2.154727 0.281017 0.209720 1.537193 0.068721 1.616297 0.000073 34 H 1.938217 14.452770 6.438673 0.118166 1.040684 0.80903844E+01 0.80701721E+02 1.774209 1.725451 -1.258797 2.283394 0.994018 3.800647 11.195418 0.444964 1.379963 -0.686610 0.013842 -0.002623 0.039860 0.042276 0.004667 0.007673 -0.003964 0.013510 0.044908 -0.016932 -0.001282 0.018214 1.783272 1.578660 0.070409 0.150202 1.658759 -0.135015 2.112399 0.000168 35 H 1.963105 2.737438 8.544536 0.118018 1.160056 0.88950907E+01 0.89161417E+02 1.789305 1.719016 -1.058472 2.374737 0.997556 3.475380 9.649706 0.490500 1.245779 -0.717793 -0.038463 0.003399 -0.014943 0.041403 -0.006937 0.012081 -0.001021 0.008846 -0.043452 -0.019331 0.000085 0.019245 1.800329 2.206673 0.154598 0.292744 1.666590 0.115148 1.527722 -0.000028 36 H 7.048473 17.547232 5.733552 0.119301 1.066654 0.78575087E+01 0.77713293E+02 1.795359 1.692636 -1.254797 2.287301 0.994179 3.755602 10.971665 0.452921 1.367330 -0.689034 -0.038471 -0.014419 -0.005724 0.041481 0.005901 0.001500 -0.001176 0.022677 -0.008889 -0.011564 -0.002781 0.014344 1.845188 2.365596 0.320447 0.141730 1.574912 0.019118 1.595057 0.000128 37 H 0.500015 17.376875 7.834668 0.107027 1.152112 0.89713054E+01 0.92175862E+02 1.914190 1.826680 -1.520567 2.149063 0.991300 4.122412 12.475858 0.427409 1.394764 -0.682222 -0.023480 -0.019136 0.025873 0.039836 0.006690 -0.003968 -0.007125 0.014486 0.010926 -0.013447 0.000555 0.012892 1.932424 1.916410 0.237957 -0.250327 1.674913 -0.215288 2.205950 0.000036 38 H 6.960989 13.939951 3.311928 0.116485 1.226404 0.94217008E+01 0.95725326E+02 1.849142 1.763098 -1.098228 2.353868 0.996939 3.536513 9.858291 0.487252 1.237242 -0.719647 -0.034118 -0.008683 -0.021979 0.041503 0.005791 0.011961 -0.000499 0.014481 0.032561 -0.015670 -0.003718 0.019387 1.876922 2.245346 0.404694 0.213901 1.721513 0.002001 1.663907 -0.000018 39 H 6.312403 3.164003 10.163701 0.118860 1.168588 0.85991352E+01 0.85024006E+02 1.760761 1.659825 -0.982143 2.411006 0.998199 3.387555 9.183892 0.515607 1.201437 -0.728115 0.037995 0.000372 0.015161 0.040910 -0.003948 0.008697 -0.001932 0.012098 -0.029345 -0.012968 -0.002302 0.015270 1.786427 2.256443 0.113098 0.302139 1.614062 0.084726 1.488777 -0.000006 40 H 3.355302 15.715260 5.090160 0.114129 1.042975 0.77369292E+01 0.76613398E+02 1.797128 1.700638 -1.333447 2.244349 0.992675 3.914703 11.634730 0.441249 1.401802 -0.681291 0.033516 0.016239 0.016584 0.040769 0.011123 0.005732 0.001108 0.010966 0.006127 -0.013721 -0.000196 0.013917 1.846898 2.234692 0.307853 0.276723 1.656183 0.095295 1.649820 0.000364 41 H 0.850704 15.175511 1.965789 0.103718 1.144997 0.83736414E+01 0.83327835E+02 1.814930 1.694261 -1.068736 2.358583 0.996726 3.688078 10.468131 0.478799 1.285516 -0.706613 -0.010122 0.002979 -0.035503 0.037038 0.008566 0.008201 0.000266 0.010128 0.020440 -0.014155 -0.000057 0.014212 1.879705 1.540802 0.007827 0.180781 1.537087 -0.270568 2.561225 -0.000026 42 H 2.834171 1.435632 4.275829 0.119702 1.027868 0.73303895E+01 0.71012648E+02 1.724455 1.612363 -1.251725 2.284016 0.994849 3.684832 10.537392 0.475409 1.329933 -0.696168 0.022295 0.013730 -0.028268 0.038531 0.007962 0.000735 -0.003403 0.013482 0.001274 -0.011606 0.001323 0.010283 1.767140 1.652940 0.232065 -0.327052 1.598184 -0.357831 2.050295 0.000066 43 H 2.794954 4.840764 9.076344 0.121208 1.043983 0.73271363E+01 0.70445720E+02 1.698114 1.578240 -1.131255 2.343770 0.996445 3.515690 9.774580 0.499739 1.274802 -0.708844 -0.025363 0.030188 -0.004908 0.039732 -0.004784 0.007670 0.000599 0.007975 -0.028663 -0.012720 -0.000354 0.013075 1.750623 1.669754 -0.405384 0.087566 2.247435 -0.089098 1.334680 0.000060 44 H 5.458682 1.050934 9.691247 0.113936 1.160160 0.87592879E+01 0.88823692E+02 1.883323 1.775037 -1.292141 2.262933 0.994534 3.837468 11.271226 0.447784 1.348893 -0.692885 0.026481 -0.027569 0.011707 0.039979 -0.005049 0.008294 -0.000547 0.005355 -0.028321 -0.012981 -0.000006 0.012987 1.923243 1.910958 -0.396046 0.104823 2.342078 -0.016318 1.516693 0.000010 45 H 3.808559 7.091598 5.489016 0.119299 1.131466 0.86437132E+01 0.85914283E+02 1.752790 1.689786 -1.007088 2.399709 0.998190 3.412719 9.396975 0.497447 1.238780 -0.719714 0.039069 -0.017042 0.001747 0.042660 -0.014544 0.004279 -0.005508 0.020487 0.002250 -0.018631 -0.000941 0.019572 1.769407 2.154729 -0.281017 -0.209721 1.537194 0.068721 1.616298 0.000074 46 H 1.938217 11.856859 5.432036 0.118165 1.040683 0.80903741E+01 0.80701597E+02 1.774209 1.725451 -1.258797 2.283394 0.994018 3.800645 11.195412 0.444964 1.379964 -0.686610 0.013842 0.002623 -0.039860 0.042276 -0.004667 -0.007673 -0.003964 0.013510 0.044908 -0.016932 -0.001282 0.018214 1.783272 1.578659 -0.070409 -0.150202 1.658759 -0.135015 2.112398 0.000172 47 H 1.963105 5.687191 3.326173 0.118018 1.160057 0.88951048E+01 0.89161595E+02 1.789306 1.719018 -1.058474 2.374736 0.997556 3.475383 9.649717 0.490499 1.245778 -0.717793 -0.038463 -0.003399 0.014943 0.041403 0.006937 -0.012081 -0.001021 0.008846 -0.043452 -0.019331 0.000085 0.019245 1.800330 2.206675 -0.154599 -0.292744 1.666591 0.115148 1.527723 -0.000014 48 H 7.048473 8.762397 6.137157 0.119301 1.066652 0.78574967E+01 0.77713143E+02 1.795358 1.692635 -1.254796 2.287302 0.994179 3.755599 10.971654 0.452921 1.367331 -0.689034 -0.038471 0.014419 0.005724 0.041481 -0.005901 -0.001500 -0.001176 0.022677 -0.008889 -0.011564 -0.002781 0.014344 1.845187 2.365594 -0.320447 -0.141730 1.574911 0.019118 1.595056 0.000127 49 H 0.500015 8.932754 4.036041 0.107027 1.152110 0.89712866E+01 0.92175626E+02 1.914188 1.826679 -1.520566 2.149064 0.991300 4.122408 12.475845 0.427409 1.394765 -0.682221 -0.023480 0.019136 -0.025873 0.039836 -0.006690 0.003968 -0.007125 0.014486 0.010926 -0.013447 0.000555 0.012893 1.932423 1.916408 -0.237957 0.250327 1.674912 -0.215288 2.205948 0.000042 50 H 6.960989 12.369678 8.558781 0.116484 1.226403 0.94216814E+01 0.95725052E+02 1.849138 1.763094 -1.098227 2.353868 0.996939 3.536509 9.858267 0.487253 1.237240 -0.719647 -0.034118 0.008682 0.021979 0.041503 -0.005791 -0.011961 -0.000499 0.014481 0.032561 -0.015670 -0.003718 0.019388 1.876918 2.245341 -0.404692 -0.213901 1.721510 0.002001 1.663904 -0.000043 51 H 6.312403 5.260626 1.707008 0.118861 1.168588 0.85991371E+01 0.85024034E+02 1.760761 1.659825 -0.982143 2.411006 0.998199 3.387556 9.183897 0.515606 1.201437 -0.728115 0.037995 -0.000372 -0.015161 0.040910 0.003948 -0.008697 -0.001932 0.012098 -0.029345 -0.012968 -0.002302 0.015270 1.786428 2.256443 -0.113098 -0.302139 1.614063 0.084726 1.488777 0.000021 52 H 3.355302 10.594369 6.780549 0.114129 1.042972 0.77369053E+01 0.76613097E+02 1.797125 1.700636 -1.333444 2.244351 0.992675 3.914696 11.634702 0.441249 1.401802 -0.681291 0.033516 -0.016239 -0.016584 0.040769 -0.011123 -0.005732 0.001108 0.010966 0.006127 -0.013721 -0.000196 0.013917 1.846895 2.234688 -0.307853 -0.276722 1.656181 0.095294 1.649817 0.000363 53 H 0.850704 11.134118 9.904920 0.103718 1.144984 0.83735160E+01 0.83326295E+02 1.814919 1.694251 -1.068711 2.358597 0.996726 3.688051 10.468044 0.478799 1.285520 -0.706612 -0.010121 -0.002980 0.035503 0.037038 -0.008566 -0.008200 0.000265 0.010128 0.020440 -0.014155 -0.000056 0.014211 1.879693 1.540794 -0.007827 -0.180779 1.537078 -0.270565 2.561207 -0.000045 54 H 2.834171 6.988997 7.594880 0.119702 1.027869 0.73303980E+01 0.71012752E+02 1.724456 1.612364 -1.251727 2.284015 0.994849 3.684834 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7.154057 16.857293 17.875151 -0.082137 32.418540 0.44412959E+03 0.10579273E+05 9.068991 7.208828 -0.229217 1.908584 0.998527 29.695964 88.143229 0.586015 0.438784 -1.042238 -0.026606 -0.001580 -0.013121 0.029708 -0.010194 -0.000631 0.016032 -0.007700 -0.078308 -0.031596 0.004033 0.027564 10.066654 10.209093 1.727350 2.185988 6.011875 -1.129876 13.978994 -0.000090 69 C 3.488036 -0.222349 15.206378 0.693872 20.815973 0.28937101E+03 0.62176950E+04 7.157272 6.176185 -0.366600 1.932891 0.999474 22.500394 64.266669 0.576653 0.494330 -1.007589 -0.052467 0.051986 0.012014 0.074831 0.027238 0.008868 -0.005728 -0.009469 0.041457 -0.036727 0.015658 0.021070 7.734007 7.704943 -1.063503 -0.025958 8.279764 0.764757 7.217315 0.000023 70 C 6.568821 16.949804 16.623741 -0.149343 34.848818 0.47677831E+03 0.11567364E+05 9.465628 7.418467 -0.237095 1.894812 0.998038 30.922662 92.818934 0.583237 0.432856 -1.045138 0.012870 0.004353 0.034257 0.036853 -0.007520 -0.021103 -0.005121 -0.026213 -0.035526 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0.39115668E+04 4.643767 4.363779 0.677133 2.446516 0.998069 19.226041 43.109688 0.952682 0.342596 -1.164851 0.002286 0.002084 0.004861 0.005761 0.009878 -0.052452 -0.032841 0.004511 0.183532 -0.054269 -0.040175 0.094444 4.780289 4.120941 0.590467 -1.077691 3.967087 -0.713760 6.252839 0.000044 205 F 5.749792 11.277410 5.972629 -0.202729 17.228773 0.25484892E+03 0.49991404E+04 5.121007 4.821502 0.772812 2.490969 0.997071 19.080015 42.896356 0.912810 0.342069 -1.172271 -0.000843 -0.002754 0.004179 0.005075 0.037228 -0.038479 -0.063494 -0.037895 0.008811 -0.054944 -0.043234 0.098178 5.362767 5.635625 1.739738 -0.795786 6.073205 -1.070717 4.379471 0.000067 206 F 5.313882 12.773784 4.502323 -0.207527 14.340716 0.20399987E+03 0.37994327E+04 4.499317 4.289155 0.885462 2.523289 0.998938 18.977828 42.090293 0.972461 0.338178 -1.171199 -0.001216 0.000071 -0.000423 0.001290 -0.045131 0.047986 -0.040579 0.061034 -0.046686 -0.059904 -0.036439 0.096343 4.612343 5.807448 -0.630333 1.111132 4.276686 -0.433139 3.752894 0.000044 207 F 0.982684 0.731266 9.905869 -0.197448 13.806507 0.19073564E+03 0.34879228E+04 4.347629 4.117450 1.099798 2.606883 0.999390 18.625342 40.731027 1.004882 0.333316 -1.177219 0.010956 -0.006216 -0.004143 0.013260 -0.067717 -0.002140 0.001229 0.047727 -0.148145 -0.049446 -0.047085 0.096531 4.432874 5.676662 -1.286584 -0.353254 3.979292 0.145964 3.642667 -0.000007 208 F 1.601857 16.560512 9.784076 -0.211599 13.591601 0.19305184E+03 0.35496483E+04 4.319178 4.161486 0.844856 2.504329 0.998996 19.000188 41.999944 0.990240 0.336399 -1.171634 0.000258 -0.001623 -0.002696 0.003158 0.046665 0.011568 0.007640 -0.116342 -0.132184 -0.057917 -0.039553 0.097470 4.321125 3.692126 0.870165 -0.008084 5.460999 -0.054323 3.810251 -0.000013 209 F 7.016798 11.481558 4.253038 -0.199458 14.676943 0.21343963E+03 0.40200918E+04 4.570049 4.411032 0.826419 2.513553 0.997486 18.920269 42.186219 0.951280 0.341851 -1.168145 0.001905 0.001730 0.009809 0.010141 -0.043236 -0.049877 0.046403 -0.002681 0.038184 -0.050773 -0.043171 0.093945 4.617277 4.289923 -0.634423 -0.616112 5.240708 1.173607 4.321201 0.000047 210 F 3.509153 15.957310 8.032197 -0.205533 15.490121 0.22087459E+03 0.41962443E+04 4.785840 4.491367 0.743149 2.476398 0.997495 19.088888 42.758250 0.941344 0.342486 -1.167506 -0.002986 -0.000715 -0.002346 0.003864 0.056012 0.025866 0.048406 -0.073120 -0.067575 -0.055634 -0.046650 0.102284 4.970539 4.149881 0.593781 0.523147 6.475660 1.634201 4.286077 -0.000013 211 F 5.046906 17.424781 7.720472 -0.190908 16.441823 0.23701230E+03 0.45632097E+04 4.926217 4.628634 0.808853 2.513392 0.997212 18.760781 41.712716 0.938513 0.338974 -1.175574 -0.006341 0.000113 0.003712 0.007348 0.027541 -0.063202 -0.024108 0.080589 0.015235 -0.052927 -0.043366 0.096293 5.087077 6.512537 -0.091460 -1.687090 4.059200 0.150650 4.689493 -0.000010 212 F 2.672024 0.052413 11.035961 -0.207029 16.269898 0.22191085E+03 0.42196070E+04 4.957267 4.490978 0.713252 2.455763 0.998634 19.197473 42.978255 0.945100 0.340828 -1.169273 0.003959 -0.002026 0.002210 0.004966 0.006552 0.060416 0.011827 0.030087 0.190452 -0.049145 -0.048025 0.097170 5.318988 4.134207 -0.027714 1.383410 3.504829 -0.358816 8.317928 -0.000012 213 F 4.614766 16.724558 9.705254 -0.210871 14.820326 0.20843680E+03 0.39115625E+04 4.643764 4.363777 0.677134 2.446516 0.998069 19.226038 43.109675 0.952683 0.342596 -1.164851 -0.002286 0.002084 0.004861 0.005761 -0.009878 0.052452 -0.032841 0.004511 0.183531 -0.054269 -0.040175 0.094444 4.780286 4.120939 -0.590466 1.077690 3.967085 -0.713759 6.252835 -0.000012 214 F 5.749792 15.032219 5.898080 -0.202729 17.228788 0.25484922E+03 0.49991475E+04 5.121009 4.821505 0.772811 2.490968 0.997071 19.080025 42.896383 0.912810 0.342069 -1.172271 -0.000843 0.002753 -0.004179 0.005075 -0.037228 0.038479 -0.063494 -0.037895 0.008811 -0.054944 -0.043234 0.098178 5.362769 5.635629 -1.739739 0.795787 6.073207 -1.070717 4.379472 0.000070 215 F 5.313882 13.535845 7.368386 -0.207525 14.340686 0.20399933E+03 0.37994199E+04 4.499310 4.289148 0.885462 2.523289 0.998938 18.977817 42.090249 0.972463 0.338177 -1.171199 -0.001216 -0.000072 0.000423 0.001290 0.045131 -0.047986 -0.040580 0.061034 -0.046685 -0.059904 -0.036439 0.096343 4.612335 5.807436 0.630332 -1.111130 4.276679 -0.433138 3.752889 0.000022 216 F 0.982684 7.693363 1.964840 -0.197449 13.806522 0.19073590E+03 0.34879287E+04 4.347633 4.117453 1.099798 2.606883 0.999390 18.625349 40.731051 1.004881 0.333316 -1.177219 0.010955 0.006216 0.004143 0.013260 0.067717 0.002140 0.001229 0.047727 -0.148145 -0.049446 -0.047084 0.096531 4.432877 5.676667 1.286586 0.353254 3.979295 0.145964 3.642670 0.000031 217 F 1.601857 9.749117 2.086633 -0.211601 13.591615 0.19305209E+03 0.35496541E+04 4.319182 4.161489 0.844853 2.504328 0.998996 19.000190 41.999958 0.990239 0.336399 -1.171634 0.000258 0.001623 0.002696 0.003158 -0.046665 -0.011568 0.007641 -0.116341 -0.132184 -0.057917 -0.039553 0.097470 4.321129 3.692130 -0.870167 0.008084 5.461005 -0.054323 3.810254 0.000034 218 F 7.016798 14.828071 7.617671 -0.199457 14.676936 0.21343949E+03 0.40200885E+04 4.570046 4.411030 0.826418 2.513552 0.997486 18.920272 42.186220 0.951281 0.341851 -1.168146 0.001905 -0.001730 -0.009809 0.010141 0.043236 0.049877 0.046403 -0.002681 0.038184 -0.050773 -0.043171 0.093945 4.617275 4.289920 0.634422 0.616112 5.240704 1.173606 4.321200 0.000027 219 F 3.509153 10.352319 3.838512 -0.205533 15.490127 0.22087470E+03 0.41962469E+04 4.785842 4.491369 0.743150 2.476399 0.997495 19.088886 42.758250 0.941344 0.342486 -1.167506 -0.002986 0.000715 0.002346 0.003864 -0.056012 -0.025866 0.048406 -0.073120 -0.067576 -0.055634 -0.046650 0.102284 4.970541 4.149882 -0.593781 -0.523147 6.475663 1.634202 4.286079 0.000005 220 F 5.046906 8.884848 4.150237 -0.190908 16.441809 0.23701205E+03 0.45632035E+04 4.926214 4.628631 0.808855 2.513393 0.997212 18.760776 41.712695 0.938514 0.338974 -1.175574 -0.006341 -0.000113 -0.003711 0.007348 -0.027541 0.063202 -0.024108 0.080589 0.015235 -0.052927 -0.043366 0.096293 5.087073 6.512532 0.091460 1.687089 4.059198 0.150649 4.689490 -0.000002 221 F 2.672024 8.372216 0.834748 -0.207030 16.269917 0.22191117E+03 0.42196147E+04 4.957272 4.490982 0.713252 2.455763 0.998634 19.197481 42.978285 0.945100 0.340828 -1.169273 0.003959 0.002026 -0.002209 0.004966 -0.006552 -0.060416 0.011827 0.030087 0.190452 -0.049145 -0.048025 0.097170 5.318993 4.134211 0.027714 -1.383412 3.504832 -0.358817 8.317936 0.000025 222 F 4.614766 9.585071 2.165455 -0.210873 14.820369 0.20843758E+03 0.39115811E+04 4.643776 4.363788 0.677131 2.446515 0.998069 19.226050 43.109734 0.952681 0.342596 -1.164851 -0.002286 -0.002083 -0.004861 0.005761 0.009878 -0.052451 -0.032841 0.004512 0.183532 -0.054268 -0.040175 0.094444 4.780299 4.120949 0.590469 -1.077694 3.967095 -0.713762 6.252852 0.000034 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.957844 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= 47104 The rms potential error without charges in kcal/mol is= 4.04311 The rms potential error with partial charges in kcal/mol is= 0.96960 The RRMSE value at monopole order= 0.23981 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.97442 The RRMSE value at monopole order with cloud penetration is= 0.24101 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.65875 The RRMSE value at dipole order= 0.16293 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.64117 The RRMSE value at dipole order with cloud penetration= 0.15858 ****************************************************** 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.