94 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.581000 0.000000 0.000000 }, { 3.280181 11.903104 0.000000 }, { -3.280223 -2.470530 11.643887 }] Mn 6.435711 8.692400 10.730191 0.941615 Mn 2.145247 0.740174 0.913696 0.941667 H 0.284046 2.008455 11.016281 0.112087 H 6.178059 5.486368 10.113880 0.091600 H -1.173718 3.566780 9.971825 0.126010 H 0.812731 7.658211 10.329292 0.093943 H 2.138507 5.809144 10.118538 0.121917 H 3.578602 0.152567 9.715659 0.111926 H 3.020388 4.045381 8.911067 0.114034 H 4.303413 2.123189 8.674696 0.102323 H 4.006399 10.359536 4.251183 0.112091 H 6.693377 8.754932 7.466060 0.091594 H 5.464162 9.014387 5.558792 0.126004 H 3.477697 8.514880 9.635316 0.093945 H 2.151928 8.692495 7.782774 0.121932 H 9.292855 9.472431 2.165763 0.112010 H 1.270059 7.877392 5.806806 0.114028 H 8.568042 8.045126 3.877414 0.102320 H 8.296912 7.424119 0.627606 0.112087 H 2.402899 3.946206 1.530007 0.091600 H 9.754676 5.865794 1.672062 0.126010 H 7.768227 1.774363 1.314595 0.093943 H 6.442451 3.623430 1.525349 0.121917 H 5.002356 9.280007 1.928228 0.111926 H 5.560570 5.387193 2.732820 0.114034 H 4.277545 7.309385 2.969191 0.102323 H 4.574559 -0.926962 7.392704 0.112091 H 1.887581 0.677642 4.177827 0.091595 H 3.116796 0.418187 6.085095 0.126004 H 5.103261 0.917694 2.008571 0.093945 H 6.429030 0.740079 3.861113 0.121932 H -0.711897 -0.039857 9.478124 0.112010 H 7.310899 1.555182 5.837081 0.114028 H 0.012916 1.387448 7.766473 0.102320 C 1.871579 0.892877 10.488464 -0.020828 C 1.442870 -0.374368 11.190474 0.596577 C 1.092952 2.038885 10.559259 -0.169355 C 1.493141 3.237334 9.961578 0.065974 C 0.658725 4.446414 10.052633 0.121191 C 7.105526 5.551058 10.140545 0.082775 C -0.741342 4.387492 10.043668 -0.206308 C 0.405458 6.825080 10.256518 0.098907 C 1.213740 5.709041 10.139846 -0.197244 C 3.058970 0.920681 9.785756 -0.110131 C 3.476282 2.098795 9.182369 -0.079043 C 2.714062 3.253468 9.290308 -0.152999 C 2.418872 10.074754 3.050349 -0.020800 C 2.847582 11.024499 1.956406 0.596571 C 3.197495 9.906150 4.186094 -0.169373 C 2.797304 9.072741 5.234393 0.065992 C 3.631716 8.910865 6.436042 0.121152 C 5.765910 8.767590 7.534876 0.082766 C 5.031783 8.914324 6.376542 -0.206268 C 3.884973 8.616610 8.805224 0.098912 C 3.076695 8.734116 7.689274 -0.197242 C 9.812484 9.381577 2.931698 -0.110260 C 9.395170 8.546808 3.958922 -0.079020 C 1.576386 8.412740 5.110851 -0.152996 C 6.709379 8.539697 1.155423 -0.020828 C 7.138088 9.806942 0.453413 0.596577 C 7.488006 7.393689 1.084628 -0.169357 C 7.087817 6.195240 1.682309 0.065973 C 7.922233 4.986160 1.591254 0.121188 C 1.475432 3.881516 1.503342 0.082774 C 9.322300 5.045082 1.600219 -0.206310 C 8.175500 2.607494 1.387369 0.098907 C 7.367218 3.723533 1.504041 -0.197243 C 5.521988 8.511893 1.858131 -0.110129 C 5.104676 7.333779 2.461518 -0.079041 C 5.866896 6.179106 2.353579 -0.152999 C 6.162086 -0.642180 8.593538 -0.020799 C 5.733376 -1.591925 9.687481 0.596571 C 5.383463 -0.473576 7.457793 -0.169375 C 5.783654 0.359833 6.409494 0.065991 C 4.949242 0.521709 5.207845 0.121150 C 2.815048 0.664984 4.109011 0.082764 C 3.549175 0.518250 5.267345 -0.206270 C 4.695985 0.815964 2.838663 0.098911 C 5.504263 0.698458 3.954613 -0.197241 C -1.231526 0.050997 8.712189 -0.110258 C -0.814212 0.885766 7.684965 -0.079019 C 7.004572 1.019834 6.533036 -0.152995 N 7.651829 6.769508 10.269908 -0.235435 N 5.219602 8.641243 8.753641 -0.235440 N 0.929129 2.663066 1.373979 -0.235440 N 3.361356 0.791331 2.890246 -0.235444 O 3.615117 2.131522 0.140658 -0.580005 O 2.221407 -1.342189 11.178597 -0.558742 O 0.675375 -0.304809 2.114297 -0.579996 O 10.650049 11.213755 1.007196 -0.558728 O 4.965841 7.301052 11.503229 -0.580015 O 6.359551 10.774763 0.465290 -0.558735 O 7.905583 9.737383 9.529590 -0.580007 O -2.069091 -1.781181 10.636691 -0.558720 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 Mn 6.435711 8.692400 10.730191 0.941615 148.367445 0.28503704E+04 0.10160657E+06 23.694541 18.340265 0.342724 1.864752 0.999825 56.969515 169.128304 0.388279 0.442528 -1.106160 -0.000010 0.073054 0.090174 0.116052 0.045802 -0.037115 -0.027770 -0.019838 -0.003766 -0.050764 -0.023745 0.074509 29.119774 29.528784 -2.423922 1.963691 29.655360 -3.488621 28.175178 4.676045 2 Mn 2.145247 0.740174 0.913696 0.941667 148.366183 0.28503385E+04 0.10160506E+06 23.694331 18.340102 0.342744 1.864762 0.999825 56.969066 169.126156 0.388283 0.442526 -1.106162 0.000010 -0.073053 -0.090172 0.116051 0.045800 -0.037113 -0.027772 -0.019842 -0.003763 -0.050762 -0.023745 0.074507 29.119518 29.528507 -2.423906 1.963677 29.655109 -3.488587 28.174939 4.676027 3 H 0.284046 2.008455 11.016281 0.112087 0.985643 0.73901026E+01 0.72286240E+02 1.723325 1.656802 -1.330340 2.243195 0.994128 3.867340 11.393484 0.449551 1.392906 -0.682929 -0.030537 -0.002148 0.016253 0.034659 -0.003294 -0.006903 0.002038 0.009590 -0.009320 -0.006773 -0.004261 0.011034 1.740051 2.036654 -0.008621 -0.319398 1.619511 -0.045356 1.563986 -0.000016 4 H 6.178059 5.486368 10.113880 0.091600 1.182293 0.84534090E+01 0.84015663E+02 1.836172 1.690905 -0.995781 2.399112 0.997808 3.574947 10.021081 0.485892 1.268347 -0.711571 -0.045563 -0.004794 -0.001483 0.045839 0.007208 0.006100 0.000641 0.007171 -0.052435 -0.018704 0.001037 0.017668 1.897560 2.690808 -0.021948 -0.063941 1.559395 0.017381 1.442476 0.000167 5 H -1.173718 3.566780 9.971825 0.126010 1.019304 0.74110792E+01 0.71785696E+02 1.705913 1.618465 -1.049413 2.389964 0.997421 3.508432 9.939153 0.477082 1.325429 -0.698752 -0.016599 -0.030555 -0.002027 0.034832 0.002241 0.001327 0.001482 0.001759 -0.055521 -0.018639 0.006854 0.011785 1.734804 1.647677 0.290714 0.040106 2.221551 0.119911 1.335184 0.000169 6 H 0.812731 7.658211 10.329292 0.093943 1.001374 0.69145802E+01 0.66623377E+02 1.755525 1.609768 -1.245759 2.280036 0.994424 3.870310 11.374402 0.452327 1.405375 -0.680348 0.021774 0.038293 0.005167 0.044353 0.004845 -0.004626 -0.001366 0.005370 -0.031185 -0.011502 -0.000229 0.011731 1.850755 1.632946 0.354268 0.002642 2.533435 0.001695 1.385885 0.000060 7 H 2.138507 5.809144 10.118538 0.121917 0.993738 0.74012699E+01 0.72165511E+02 1.719179 1.649610 -1.208980 2.314401 0.994423 3.665656 10.657521 0.455612 1.378757 -0.687115 0.035056 0.004383 0.000956 0.035342 0.002287 -0.002600 0.001979 0.006474 -0.053509 -0.018258 0.005258 0.013000 1.737764 2.214933 0.092592 0.024231 1.614958 0.027977 1.383402 0.000143 8 H 3.578602 0.152567 9.715659 0.111926 0.992696 0.71435044E+01 0.69611944E+02 1.759052 1.648448 -1.483104 2.170894 0.992489 3.984660 11.899319 0.440619 1.426496 -0.675672 0.020254 -0.030135 -0.002210 0.036377 -0.004818 -0.001130 0.000512 0.003051 -0.016806 -0.005729 -0.002235 0.007964 1.821524 1.844358 -0.517138 -0.156727 2.142856 0.082000 1.477358 -0.000350 9 H 3.020388 4.045381 8.911067 0.114034 1.092189 0.80609296E+01 0.78352452E+02 1.679908 1.607618 -0.868826 2.466553 0.999115 3.282960 8.797991 0.524115 1.202298 -0.728659 0.015855 0.029972 -0.014765 0.036983 0.002027 -0.011503 -0.007671 -0.002376 -0.026439 -0.017186 0.002811 0.014375 1.687228 1.492008 0.165882 -0.144788 2.112960 -0.219172 1.456715 0.000069 10 H 4.303413 2.123189 8.674696 0.102323 1.247532 0.93382353E+01 0.94853607E+02 1.880753 1.759733 -1.019418 2.378755 0.997108 3.636303 10.200784 0.484905 1.243541 -0.717316 0.034524 0.002499 -0.020749 0.040357 -0.000103 -0.012531 -0.008699 -0.003110 -0.031268 -0.019945 0.005700 0.014245 1.925763 2.366558 -0.096552 -0.577621 1.577111 0.100131 1.833620 0.000020 11 H 4.006399 10.359536 4.251183 0.112091 0.985654 0.73901659E+01 0.72286613E+02 1.723297 1.656775 -1.330440 2.243144 0.994127 3.867289 11.393108 0.449571 1.392849 -0.682939 0.030539 0.016345 0.001274 0.034661 0.006070 0.004658 0.001890 0.010289 -0.007219 -0.006775 -0.004261 0.011036 1.740021 2.036617 0.310647 0.074722 1.584772 -0.052719 1.598675 -0.000016 12 H 6.693377 8.754932 7.466060 0.091594 1.182302 0.84534851E+01 0.84016605E+02 1.836180 1.690912 -0.995671 2.399161 0.997810 3.574973 10.021164 0.485891 1.268346 -0.711571 0.045565 -0.000457 -0.004999 0.045841 -0.004469 -0.008317 -0.004009 0.029087 0.013315 -0.018703 0.001035 0.017668 1.897568 2.690817 0.057993 0.034745 1.440461 -0.007854 1.561424 0.000167 13 H 5.464162 9.014387 5.558792 0.126004 1.019288 0.74109439E+01 0.71784211E+02 1.705914 1.618466 -1.049378 2.389975 0.997422 3.508412 9.939154 0.477074 1.325455 -0.698747 0.016601 0.004359 -0.030311 0.034833 -0.000832 -0.002468 -0.004104 0.028085 0.023456 -0.018640 0.006855 0.011785 1.734806 1.647679 0.021107 -0.292710 1.324675 -0.070382 2.232064 0.000169 14 H 3.477697 8.514880 9.635316 0.093945 1.001357 0.69144429E+01 0.66621710E+02 1.755505 1.609753 -1.245743 2.280047 0.994424 3.870266 11.374236 0.452330 1.405376 -0.680348 -0.021776 -0.002892 0.038533 0.044354 0.005531 -0.003778 -0.003869 0.017167 0.004208 -0.011503 -0.000227 0.011731 1.850733 1.632930 0.070944 -0.347095 1.434618 -0.231437 2.484652 0.000060 15 H 2.151928 8.692495 7.782774 0.121932 0.993765 0.74015120E+01 0.72168468E+02 1.719205 1.649632 -1.209197 2.314308 0.994419 3.665702 10.657702 0.455611 1.378749 -0.687116 -0.035050 0.000027 0.004487 0.035336 0.003018 -0.001696 -0.002966 0.029783 0.016417 -0.018258 0.005259 0.012999 1.737792 2.214980 -0.004486 -0.095606 1.382032 -0.021448 1.616363 0.000143 16 H 9.292855 9.472431 2.165763 0.112010 0.992403 0.71409441E+01 0.69580468E+02 1.758689 1.648144 -1.482751 2.171093 0.992494 3.983880 11.896270 0.440665 1.426480 -0.675677 -0.020238 0.004078 -0.029927 0.036357 0.000098 0.004950 -0.000929 0.009835 0.003549 -0.005724 -0.002241 0.007965 1.821130 1.843952 0.045970 0.538192 1.472477 -0.060162 2.146963 -0.000350 17 H 1.270059 7.877392 5.806806 0.114028 1.092196 0.80609780E+01 0.78352954E+02 1.679904 1.607615 -0.868846 2.466541 0.999115 3.282981 8.798018 0.524120 1.202286 -0.728661 -0.015856 -0.020665 0.026256 0.036983 0.011676 0.000404 -0.009937 0.008293 0.005568 -0.017187 0.002808 0.014379 1.687224 1.492005 0.176065 -0.132218 1.573981 -0.333528 1.995686 0.000069 18 H 8.568042 8.045126 3.877414 0.102320 1.247535 0.93382151E+01 0.94853464E+02 1.880767 1.759740 -1.019347 2.378790 0.997108 3.636310 10.200847 0.484900 1.243553 -0.717313 -0.034524 -0.020814 -0.001861 0.040356 0.012237 0.002701 -0.011438 0.009801 0.007479 -0.019943 0.005698 0.014245 1.925781 2.366587 0.545018 0.214346 1.781924 0.143589 1.628831 0.000020 19 H 8.296912 7.424119 0.627606 0.112087 0.985642 0.73900979E+01 0.72286173E+02 1.723324 1.656801 -1.330338 2.243196 0.994128 3.867337 11.393469 0.449552 1.392905 -0.682929 0.030536 0.002148 -0.016253 0.034659 -0.003294 -0.006903 0.002038 0.009590 -0.009320 -0.006773 -0.004261 0.011034 1.740049 2.036653 -0.008621 -0.319398 1.619510 -0.045356 1.563985 -0.000016 20 H 2.402899 3.946206 1.530007 0.091600 1.182293 0.84534049E+01 0.84015636E+02 1.836174 1.690907 -0.995785 2.399110 0.997808 3.574948 10.021094 0.485891 1.268349 -0.711571 0.045563 0.004794 0.001483 0.045839 0.007208 0.006100 0.000641 0.007170 -0.052434 -0.018704 0.001037 0.017668 1.897561 2.690810 -0.021948 -0.063941 1.559396 0.017381 1.442477 0.000167 21 H 9.754676 5.865794 1.672062 0.126010 1.019301 0.74110498E+01 0.71785339E+02 1.705909 1.618462 -1.049407 2.389968 0.997421 3.508425 9.939128 0.477083 1.325429 -0.698752 0.016600 0.030555 0.002027 0.034832 0.002242 0.001327 0.001482 0.001759 -0.055521 -0.018639 0.006854 0.011785 1.734800 1.647674 0.290714 0.040106 2.221546 0.119911 1.335182 0.000169 22 H 7.768227 1.774363 1.314595 0.093943 1.001373 0.69145758E+01 0.66623325E+02 1.755524 1.609768 -1.245759 2.280036 0.994424 3.870309 11.374399 0.452327 1.405376 -0.680348 -0.021774 -0.038293 -0.005167 0.044353 0.004845 -0.004626 -0.001366 0.005370 -0.031185 -0.011502 -0.000229 0.011731 1.850755 1.632946 0.354268 0.002642 2.533433 0.001695 1.385885 0.000060 23 H 6.442451 3.623430 1.525349 0.121917 0.993740 0.74012837E+01 0.72165672E+02 1.719180 1.649611 -1.208980 2.314401 0.994423 3.665658 10.657525 0.455612 1.378756 -0.687115 -0.035056 -0.004383 -0.000956 0.035342 0.002287 -0.002600 0.001979 0.006474 -0.053509 -0.018258 0.005258 0.012999 1.737765 2.214935 0.092592 0.024231 1.614958 0.027977 1.383403 0.000143 24 H 5.002356 9.280007 1.928228 0.111926 0.992702 0.71435522E+01 0.69612530E+02 1.759058 1.648453 -1.483114 2.170889 0.992489 3.984675 11.899377 0.440618 1.426495 -0.675672 -0.020254 0.030136 0.002210 0.036377 -0.004818 -0.001130 0.000512 0.003052 -0.016806 -0.005729 -0.002235 0.007964 1.821531 1.844365 -0.517141 -0.156728 2.142864 0.082000 1.477363 -0.000350 25 H 5.560570 5.387193 2.732820 0.114034 1.092189 0.80609280E+01 0.78352427E+02 1.679907 1.607618 -0.868827 2.466553 0.999115 3.282960 8.797989 0.524115 1.202297 -0.728659 -0.015855 -0.029973 0.014765 0.036983 0.002027 -0.011503 -0.007671 -0.002376 -0.026439 -0.017186 0.002811 0.014375 1.687227 1.492008 0.165882 -0.144788 2.112959 -0.219172 1.456715 0.000069 26 H 4.277545 7.309385 2.969191 0.102323 1.247538 0.93382836E+01 0.94854218E+02 1.880757 1.759737 -1.019423 2.378752 0.997108 3.636312 10.200815 0.484905 1.243540 -0.717316 -0.034524 -0.002499 0.020749 0.040357 -0.000104 -0.012531 -0.008699 -0.003110 -0.031269 -0.019945 0.005700 0.014244 1.925768 2.366565 -0.096552 -0.577624 1.577115 0.100131 1.833624 0.000021 27 H 4.574559 -0.926962 7.392704 0.112091 0.985653 0.73901494E+01 0.72286403E+02 1.723294 1.656773 -1.330436 2.243146 0.994127 3.867283 11.393082 0.449571 1.392849 -0.682939 -0.030539 -0.016345 -0.001274 0.034661 0.006070 0.004658 0.001890 0.010289 -0.007219 -0.006775 -0.004261 0.011036 1.740019 2.036613 0.310646 0.074722 1.584769 -0.052719 1.598673 -0.000016 28 H 1.887581 0.677642 4.177827 0.091595 1.182303 0.84534949E+01 0.84016743E+02 1.836182 1.690914 -0.995676 2.399159 0.997810 3.574977 10.021184 0.485891 1.268347 -0.711571 -0.045565 0.000458 0.004999 0.045841 -0.004469 -0.008317 -0.004009 0.029087 0.013315 -0.018703 0.001035 0.017668 1.897570 2.690820 0.057993 0.034745 1.440463 -0.007854 1.561426 0.000167 29 H 3.116796 0.418187 6.085095 0.126004 1.019285 0.74109107E+01 0.71783808E+02 1.705911 1.618463 -1.049371 2.389979 0.997423 3.508404 9.939125 0.477074 1.325455 -0.698747 -0.016601 -0.004359 0.030311 0.034833 -0.000832 -0.002468 -0.004104 0.028085 0.023456 -0.018640 0.006855 0.011785 1.734802 1.647675 0.021107 -0.292709 1.324673 -0.070382 2.232058 0.000169 30 H 5.103261 0.917694 2.008571 0.093945 1.001356 0.69144359E+01 0.66621625E+02 1.755504 1.609752 -1.245743 2.280047 0.994424 3.870264 11.374228 0.452330 1.405376 -0.680348 0.021775 0.002892 -0.038533 0.044354 0.005531 -0.003778 -0.003869 0.017166 0.004209 -0.011503 -0.000227 0.011731 1.850732 1.632929 0.070944 -0.347095 1.434617 -0.231437 2.484650 0.000060 31 H 6.429030 0.740079 3.861113 0.121932 0.993768 0.74015375E+01 0.72168769E+02 1.719207 1.649634 -1.209198 2.314307 0.994419 3.665707 10.657715 0.455611 1.378747 -0.687116 0.035050 -0.000027 -0.004487 0.035336 0.003018 -0.001696 -0.002966 0.029783 0.016417 -0.018258 0.005259 0.012999 1.737794 2.214983 -0.004486 -0.095606 1.382033 -0.021448 1.616365 0.000143 32 H -0.711897 -0.039857 9.478124 0.112010 0.992409 0.71409954E+01 0.69581099E+02 1.758696 1.648149 -1.482760 2.171088 0.992493 3.983896 11.896332 0.440664 1.426480 -0.675677 0.020238 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3.237334 9.961578 0.065974 36.666894 0.42307743E+03 0.98542353E+04 9.718492 6.937549 -0.073966 1.989476 0.999428 26.759634 75.944636 0.616424 0.426603 -1.060460 0.006786 -0.005549 0.007793 0.011729 -0.006742 0.000837 0.005162 -0.006388 -0.082162 -0.028049 0.006577 0.021473 11.922608 11.138423 -4.498203 -2.060653 18.543759 -0.282266 6.085642 -0.000909 39 C 0.658725 4.446414 10.052633 0.121191 35.725499 0.40067069E+03 0.92064140E+04 9.578285 6.760273 -0.126685 1.974935 0.999275 26.170514 73.774283 0.623205 0.427732 -1.059740 -0.002960 0.001042 0.009263 0.009780 -0.001969 -0.011339 -0.007227 0.003228 0.032578 -0.014261 -0.003969 0.018230 11.853473 12.208620 -3.933101 -0.287164 18.552000 1.284847 4.799801 0.003510 40 C 7.105526 5.551058 10.140545 0.082775 27.429925 0.33570049E+03 0.74245640E+04 7.970459 6.160051 0.159811 2.058346 0.999752 26.379439 74.411609 0.653340 0.423885 -1.055736 0.035441 0.035817 0.012386 0.051888 0.018158 0.002451 -0.002982 0.048659 0.081736 -0.044163 0.016560 0.027603 8.968639 10.628055 -1.315684 -0.402414 11.987186 0.868437 4.290677 0.004019 41 C -0.741342 4.387492 10.043668 -0.206308 34.304527 0.46087761E+03 0.10998584E+05 9.153895 7.158881 0.202700 2.030518 0.999700 30.195008 87.565098 0.615487 0.417000 -1.063431 0.005867 0.006108 0.007040 0.011014 0.018037 0.004361 0.000208 -0.021074 -0.028888 -0.017765 -0.008097 0.025861 10.252065 12.465419 -2.576479 -0.345972 13.594366 1.123257 4.696409 -0.000535 42 C 0.405458 6.825080 10.256518 0.098907 27.633005 0.34567377E+03 0.77299809E+04 8.192100 6.367605 0.001848 2.021828 0.999003 26.353928 75.664185 0.622697 0.439863 -1.042134 -0.041634 -0.024681 0.016861 0.051253 0.025582 0.003694 -0.005442 -0.004595 0.135210 -0.048657 0.003096 0.045561 9.375867 10.750087 -1.277446 -0.278738 12.916908 0.470073 4.460605 0.004084 43 C 1.213740 5.709041 10.139846 -0.197244 34.736648 0.46501989E+03 0.11158194E+05 9.357966 7.261975 0.021432 1.978569 0.999011 30.332405 89.137517 0.600226 0.425274 -1.054815 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8.693272 7.009913 0.132845 2.006375 0.999772 29.859998 86.306591 0.619781 0.418626 -1.061714 0.009797 -0.019262 0.012838 0.025136 0.026002 -0.003958 -0.018932 -0.032159 -0.009013 -0.030570 -0.009507 0.040077 9.469425 10.317022 -2.812290 -2.510421 12.152296 0.261365 5.938956 0.002993 47 C 2.418872 10.074754 3.050349 -0.020800 36.583517 0.45301375E+03 0.10711782E+05 9.580948 7.104334 0.025014 2.013883 0.999435 27.491492 78.095981 0.619996 0.417798 -1.068155 -0.009486 -0.030089 0.039208 0.050325 -0.008727 0.001870 0.014047 0.017973 -0.006148 -0.021408 0.006566 0.014843 11.375356 10.804339 2.290399 1.108200 8.994678 -4.429479 14.327052 0.001689 48 C 2.847582 11.024499 1.956406 0.596571 23.447397 0.24280943E+03 0.50038674E+04 7.545767 5.545605 0.090989 2.092996 0.999625 22.305920 62.824895 0.625752 0.474967 -1.015567 0.023230 0.041710 -0.054345 0.072338 -0.048209 -0.026310 0.057345 -0.040426 -0.050014 -0.057065 -0.038396 0.095462 8.866607 9.439621 1.608445 0.960006 7.351152 -3.000491 9.809047 0.017377 49 C 3.197495 9.906150 4.186094 -0.169373 36.672880 0.49237082E+03 0.12024608E+05 9.805237 7.565725 -0.135238 1.920528 0.998985 31.140507 93.335590 0.575291 0.435953 -1.044799 -0.020028 -0.003957 -0.014397 0.024981 -0.002136 -0.011581 0.030045 0.021721 -0.087753 -0.048109 0.015977 0.032131 11.389430 9.592136 0.777950 2.173933 7.574490 -4.058790 17.001665 0.002969 50 C 2.797304 9.072741 5.234393 0.065992 36.666207 0.42306824E+03 0.98539692E+04 9.718385 6.937486 -0.073939 1.989487 0.999428 26.759337 75.943629 0.616425 0.426604 -1.060459 -0.006796 0.008780 -0.003807 0.011737 -0.002217 0.006410 -0.004270 0.038075 0.051222 -0.028048 0.006587 0.021461 11.922461 11.138296 1.082159 4.827893 6.736858 -2.787309 17.892229 -0.000911 51 C 3.631716 8.910865 6.436042 0.121152 35.726043 0.40067842E+03 0.92066207E+04 9.578308 6.760289 -0.126672 1.974938 0.999275 26.170780 73.774751 0.623212 0.427726 -1.059745 0.002950 0.008865 0.002935 0.009793 0.010679 0.004277 -0.002941 -0.016837 -0.027658 -0.014247 -0.003984 0.018231 11.853500 12.208665 -0.535412 3.907065 4.870493 -1.618005 18.481343 0.003512 52 C 5.765910 8.767590 7.534876 0.082766 27.430366 0.33570635E+03 0.74247288E+04 7.970550 6.160110 0.159754 2.058324 0.999752 26.379708 74.412633 0.653336 0.423886 -1.055735 -0.035412 0.004695 0.037628 0.051884 0.001352 -0.018286 0.010502 -0.014948 -0.109025 -0.044157 0.016553 0.027603 8.968753 10.628166 0.120582 1.370579 4.269630 -0.769044 12.008463 0.004021 53 C 5.031783 8.914324 6.376542 -0.206268 34.304010 0.46086807E+03 0.10998316E+05 9.153872 7.158856 0.202741 2.030533 0.999700 30.194636 87.564284 0.615481 0.417006 -1.063426 -0.005880 0.005605 0.007446 0.011020 -0.000515 -0.018538 -0.004903 0.002916 0.043110 -0.017759 -0.008104 0.025863 10.252045 12.465385 -0.196313 2.592184 4.623589 -0.780100 13.667160 -0.000538 54 C 3.884973 8.616610 8.805224 0.098912 27.633244 0.34567737E+03 0.77300832E+04 8.192164 6.367655 0.001916 2.021847 0.999002 26.354031 75.664648 0.622692 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0.98561387E+04 8.453109 6.804079 0.234609 2.050413 0.999793 28.748773 82.156468 0.638992 0.410901 -1.068436 0.024664 0.020375 0.008126 0.033007 0.019349 -0.000443 -0.007552 0.019051 -0.015456 -0.021401 -0.003397 0.024798 9.193208 9.528356 2.338149 2.399270 6.858449 -1.359069 11.192820 -0.000699 58 C 1.576386 8.412740 5.110851 -0.152996 31.667720 0.44017883E+03 0.10391326E+05 8.693288 7.009926 0.132837 2.006373 0.999772 29.859950 86.306626 0.619777 0.418629 -1.061711 -0.009801 0.016547 -0.016187 0.025138 0.009272 -0.024609 -0.021493 -0.020141 0.027034 -0.030564 -0.009522 0.040086 9.469444 10.317007 1.872049 3.272114 6.100489 -1.022683 11.990834 0.002994 59 C 6.709379 8.539697 1.155423 -0.020828 36.584916 0.45303564E+03 0.10712421E+05 9.581180 7.104503 0.024956 2.013861 0.999435 27.492013 78.097709 0.619990 0.417798 -1.068156 -0.009495 -0.044599 0.021284 0.050322 -0.003643 0.008140 0.014030 0.017998 -0.006020 -0.021396 0.006570 0.014826 11.375639 10.804692 -0.608801 -2.470617 15.896348 -2.965213 7.425876 0.001692 60 C 7.138088 9.806942 0.453413 0.596577 23.447268 0.24280911E+03 0.50038627E+04 7.545761 5.545622 0.090956 2.092991 0.999625 22.305902 62.824999 0.625747 0.474971 -1.015564 0.023227 0.061821 -0.029522 0.072339 0.015726 0.052618 0.043217 0.026125 0.149668 -0.057060 -0.038397 0.095457 8.866581 9.439615 -0.605280 -1.772667 10.921523 -2.242906 6.238606 0.017377 61 C 7.488006 7.393689 1.084628 -0.169357 36.672771 0.49236843E+03 0.12024556E+05 9.805288 7.565751 -0.135376 1.920488 0.998984 31.140441 93.335946 0.575284 0.435959 -1.044794 -0.020023 0.013268 0.006857 0.024980 0.010883 0.004485 0.020756 0.065509 0.043592 -0.048103 0.015981 0.032122 11.389503 9.592178 -1.965142 -1.212205 18.243839 -1.795099 6.332492 0.002966 62 C 7.087817 6.195240 1.682309 0.065973 36.666903 0.42307753E+03 0.98542378E+04 9.718493 6.937549 -0.073970 1.989475 0.999428 26.759638 75.944641 0.616424 0.426602 -1.060460 -0.006786 0.005549 -0.007793 0.011729 -0.006742 0.000837 0.005162 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31.814039 0.46157342E+03 0.11102970E+05 8.954634 7.360426 -0.216259 1.905133 0.999018 30.217664 90.179003 0.578511 0.440146 -1.041264 0.010553 -0.021055 -0.005276 0.024135 -0.010129 0.026432 0.021017 -0.007918 0.007565 -0.039324 0.009482 0.029841 9.690116 10.426612 -0.759021 -3.010616 11.505391 -1.372890 7.138346 0.002806 69 C 5.104676 7.333779 2.461518 -0.079041 30.756494 0.42252450E+03 0.98566594E+04 8.453264 6.804213 0.234671 2.050422 0.999793 28.749240 82.157781 0.638988 0.410899 -1.068439 0.024668 -0.003735 -0.021617 0.033011 0.004448 -0.018841 -0.006537 0.014277 -0.029813 -0.021404 -0.003401 0.024805 9.193373 9.528460 -1.861793 -2.785206 11.558287 -0.361980 6.493372 -0.000695 70 C 5.866896 6.179106 2.353579 -0.152999 31.667777 0.44018016E+03 0.10391359E+05 8.693273 7.009914 0.132845 2.006374 0.999772 29.860002 86.306605 0.619781 0.418626 -1.061714 -0.009797 0.019262 -0.012838 0.025136 0.026003 -0.003958 -0.018932 -0.032160 -0.009012 -0.030571 -0.009507 0.040077 9.469428 10.317026 -2.812293 -2.510422 12.152300 0.261367 5.938956 0.002991 71 C 6.162086 -0.642180 8.593538 -0.020799 36.583507 0.45301362E+03 0.10711778E+05 9.580946 7.104333 0.025018 2.013884 0.999435 27.491486 78.095957 0.619996 0.417798 -1.068155 0.009487 0.030089 -0.039208 0.050325 -0.008726 0.001870 0.014046 0.017972 -0.006146 -0.021408 0.006567 0.014841 11.375354 10.804339 2.290399 1.108202 8.994674 -4.429475 14.327048 0.001688 72 C 5.733376 -1.591925 9.687481 0.596571 23.447342 0.24280878E+03 0.50038503E+04 7.545753 5.545596 0.091002 2.093001 0.999625 22.305882 62.824739 0.625753 0.474967 -1.015567 -0.023232 -0.041710 0.054343 0.072337 -0.048208 -0.026310 0.057346 -0.040426 -0.050015 -0.057066 -0.038396 0.095462 8.866589 9.439603 1.608444 0.960002 7.351138 -3.000482 9.809025 0.017378 73 C 5.383463 -0.473576 7.457793 -0.169375 36.672891 0.49237102E+03 0.12024613E+05 9.805235 7.565724 -0.135234 1.920530 0.998985 31.140509 93.335565 0.575291 0.435953 -1.044799 0.020028 0.003957 0.014397 0.024981 -0.002136 -0.011582 0.030044 0.021721 -0.087754 -0.048108 0.015978 0.032131 11.389428 9.592135 0.777950 2.173935 7.574487 -4.058788 17.001661 0.002970 74 C 5.783654 0.359833 6.409494 0.065991 36.666212 0.42306829E+03 0.98539704E+04 9.718385 6.937486 -0.073943 1.989485 0.999428 26.759339 75.943627 0.616425 0.426604 -1.060459 0.006796 -0.008780 0.003807 0.011738 -0.002217 0.006410 -0.004270 0.038075 0.051222 -0.028047 0.006587 0.021461 11.922461 11.138297 1.082158 4.827896 6.736857 -2.787307 17.892230 -0.000912 75 C 4.949242 0.521709 5.207845 0.121150 35.726043 0.40067845E+03 0.92066202E+04 9.578304 6.760286 -0.126669 1.974938 0.999275 26.170779 73.774712 0.623213 0.427726 -1.059746 -0.002951 -0.008865 -0.002935 0.009793 0.010679 0.004277 -0.002941 -0.016836 -0.027658 -0.014247 -0.003984 0.018231 11.853496 12.208661 -0.535412 3.907068 4.870491 -1.618004 18.481336 0.003509 76 C 2.815048 0.664984 4.109011 0.082764 27.430394 0.33570674E+03 0.74247414E+04 7.970564 6.160120 0.159741 2.058320 0.999752 26.379727 74.412773 0.653334 0.423886 -1.055734 0.035411 -0.004695 -0.037628 0.051883 0.001352 -0.018286 0.010502 -0.014951 -0.109027 -0.044157 0.016553 0.027605 8.968769 10.628186 0.120583 1.370582 4.269637 -0.769045 12.008484 0.004018 77 C 3.549175 0.518250 5.267345 -0.206270 34.303956 0.46086712E+03 0.10998287E+05 9.153864 7.158849 0.202747 2.030536 0.999700 30.194596 87.564130 0.615481 0.417006 -1.063426 0.005880 -0.005606 -0.007447 0.011021 -0.000514 -0.018538 -0.004903 0.002916 0.043107 -0.017759 -0.008103 0.025862 10.252036 12.465372 -0.196313 2.592186 4.623585 -0.780099 13.667149 -0.000533 78 C 4.695985 0.815964 2.838663 0.098911 27.633275 0.34567783E+03 0.77300970E+04 8.192172 6.367661 0.001908 2.021844 0.999002 26.354057 75.664763 0.622692 0.439865 -1.042132 -0.041632 -0.021621 0.020642 0.051252 0.001698 -0.025780 0.008282 -0.069301 -0.058911 -0.048647 0.003084 0.045562 9.375949 10.750193 0.007531 1.307516 4.634044 -1.287349 12.743609 0.004083 79 C 5.504263 0.698458 3.954613 -0.197241 34.735645 0.46500310E+03 0.11157679E+05 9.357744 7.261810 0.021490 1.978594 0.999010 30.331907 89.135299 0.600237 0.425270 -1.054819 -0.006314 -0.014422 -0.006766 0.017135 0.004943 -0.001805 0.008455 0.021231 -0.053363 -0.021738 0.001134 0.020604 10.819622 10.504409 -0.323747 1.478213 5.093687 -1.544306 16.860772 -0.000510 80 C -1.231526 0.050997 8.712189 -0.110258 31.819105 0.46167303E+03 0.11106003E+05 8.955735 7.361384 -0.216421 1.905052 0.999018 30.220784 90.191912 0.578452 0.440165 -1.041249 -0.010591 -0.000795 -0.021764 0.024217 -0.027968 0.004374 0.019173 0.000754 0.033522 -0.039295 0.009416 0.029879 9.691288 10.427874 2.788025 1.367224 7.885074 -2.141597 10.760918 0.002809 81 C -0.814212 0.885766 7.684965 -0.079019 30.755509 0.42250613E+03 0.98561387E+04 8.453108 6.804078 0.234611 2.050414 0.999793 28.748778 82.156480 0.638992 0.410901 -1.068436 -0.024664 -0.020375 -0.008126 0.033007 0.019350 -0.000443 -0.007551 0.019050 -0.015455 -0.021402 -0.003397 0.024798 9.193208 9.528355 2.338149 2.399270 6.858448 -1.359070 11.192821 -0.000700 82 C 7.004572 1.019834 6.533036 -0.152995 31.667722 0.44017885E+03 0.10391326E+05 8.693287 7.009925 0.132839 2.006374 0.999772 29.859953 86.306622 0.619777 0.418629 -1.061712 0.009801 -0.016548 0.016188 0.025138 0.009272 -0.024609 -0.021493 -0.020142 0.027032 -0.030564 -0.009522 0.040086 9.469443 10.317006 1.872048 3.272116 6.100487 -1.022683 11.990835 0.002995 83 N 7.651829 6.769508 10.269908 -0.235435 36.522072 0.51654390E+03 0.12441630E+05 9.170164 7.354007 0.073605 2.052252 0.998137 27.704141 75.794423 0.647685 0.392620 -1.100556 0.096943 -0.148088 0.000702 0.176999 0.089861 0.005222 -0.003193 0.074632 0.102012 -0.114511 0.034069 0.080441 10.354729 12.623418 -0.105285 -0.369382 13.185020 0.805437 5.255748 0.032976 84 N 5.219602 8.641243 8.753641 -0.235440 36.521622 0.51653525E+03 0.12441346E+05 9.170011 7.353883 0.073541 2.052230 0.998137 27.703980 75.793289 0.647700 0.392613 -1.100562 -0.096947 0.031420 -0.144717 0.177000 0.013544 -0.088976 0.015014 -0.011186 -0.155426 -0.114500 0.034071 0.080429 10.354553 12.623193 0.339486 0.179607 5.270187 -0.873852 13.170279 0.032975 85 N 0.929129 2.663066 1.373979 -0.235440 36.522339 0.51654841E+03 0.12441769E+05 9.170213 7.354043 0.073602 2.052248 0.998138 27.704271 75.794927 0.647683 0.392620 -1.100555 -0.096943 0.148088 -0.000703 0.176999 0.089861 0.005222 -0.003193 0.074632 0.102016 -0.114511 0.034070 0.080441 10.354787 12.623488 -0.105295 -0.369385 13.185101 0.805442 5.255773 0.032979 86 N 3.361356 0.791331 2.890246 -0.235444 36.521866 0.51653936E+03 0.12441472E+05 9.170056 7.353916 0.073538 2.052227 0.998137 27.704099 75.793751 0.647698 0.392613 -1.100562 0.096947 -0.031421 0.144717 0.177000 0.013545 -0.088976 0.015015 -0.011188 -0.155427 -0.114501 0.034072 0.080429 10.354607 12.623257 0.339487 0.179617 5.270210 -0.873858 13.170352 0.032979 87 O 3.615117 2.131522 0.140658 -0.580005 45.158441 0.64712386E+03 0.16317771E+05 10.139924 7.966072 -0.082011 2.021332 0.993161 28.508983 77.109723 0.660542 0.367733 -1.130547 0.023696 -0.017109 -0.014763 0.032744 0.006793 -0.002729 0.033767 0.088633 0.071478 -0.069098 0.032915 0.036183 11.681380 16.371843 1.771575 -4.480446 8.825268 -1.808927 9.847029 0.046618 88 O 2.221407 -1.342189 11.178597 -0.558742 44.256554 0.62137788E+03 0.15481453E+05 9.935687 7.757822 0.095136 2.090748 0.993256 27.737247 74.120357 0.676854 0.363208 -1.136168 -0.021644 0.019204 0.008744 0.030227 -0.037078 0.043995 0.027890 0.012873 0.033164 -0.073254 0.022601 0.050653 11.694439 11.463619 -5.895952 -0.049553 16.232794 -0.436367 7.386904 0.045301 89 O 0.675375 -0.304809 2.114297 -0.579996 45.157176 0.64709995E+03 0.16317006E+05 10.139728 7.965914 -0.081744 2.021421 0.993163 28.508495 77.107832 0.660550 0.367732 -1.130549 -0.023691 -0.010888 -0.019807 0.032743 0.004085 -0.006095 0.047104 0.025743 -0.117180 -0.069088 0.032916 0.036173 11.681157 16.371510 4.750467 -0.802984 10.537394 -1.445559 8.134567 0.046617 90 O 10.650049 11.213755 1.007196 -0.558728 44.257393 0.62138827E+03 0.15481823E+05 9.935947 7.757990 0.094820 2.090655 0.993256 27.737328 74.121570 0.676831 0.363217 -1.136157 0.021641 0.004563 0.020596 0.030222 -0.050729 0.027158 0.030163 0.002169 0.001105 -0.073266 0.022625 0.050640 11.694776 11.463911 -1.175285 5.778026 7.945386 -2.194885 15.675031 0.045301 91 O 4.965841 7.301052 11.503229 -0.580015 45.158226 0.64712000E+03 0.16317656E+05 10.139917 7.966068 -0.082061 2.021320 0.993160 28.508863 77.109454 0.660539 0.367735 -1.130545 -0.023699 0.017107 0.014763 0.032745 0.006792 -0.002729 0.033767 0.088630 0.071473 -0.069096 0.032914 0.036182 11.681371 16.371830 1.771574 -4.480442 8.825263 -1.808924 9.847020 0.046617 92 O 6.359551 10.774763 0.465290 -0.558735 44.256761 0.62138160E+03 0.15481565E+05 9.935704 7.757835 0.095181 2.090760 0.993257 27.737345 74.120610 0.676855 0.363207 -1.136169 0.021642 -0.019202 -0.008742 0.030224 -0.037079 0.043997 0.027892 0.012872 0.033167 -0.073256 0.022602 0.050654 11.694460 11.463637 -5.895961 -0.049555 16.232825 -0.436367 7.386917 0.045302 93 O 7.905583 9.737383 9.529590 -0.580007 45.156972 0.64709626E+03 0.16316896E+05 10.139724 7.965912 -0.081797 2.021408 0.993163 28.508376 77.107578 0.660547 0.367734 -1.130547 0.023693 0.010888 0.019805 0.032744 0.004085 -0.006094 0.047103 0.025744 -0.117172 -0.069086 0.032915 0.036172 11.681152 16.371503 4.750464 -0.802984 10.537388 -1.445557 8.134565 0.046616 94 O -2.069091 -1.781181 10.636691 -0.558720 44.257601 0.62139202E+03 0.15481936E+05 9.935961 7.758002 0.094869 2.090667 0.993256 27.737429 74.121822 0.676832 0.363216 -1.136158 -0.021639 -0.004561 -0.020594 0.030218 -0.050730 0.027159 0.030165 0.002168 0.001106 -0.073268 0.022626 0.050642 11.694794 11.463927 -1.175284 5.778034 7.945398 -2.194888 15.675057 0.045301 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 9.999880 The total net atomic charge of the unit cell is -0.000004 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= 18524 The rms potential error without charges in kcal/mol is= 0.85994 The rms potential error with partial charges in kcal/mol is= 0.39062 The RRMSE value at monopole order= 0.45424 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.39132 The RRMSE value at monopole order with cloud penetration is= 0.45505 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.29360 The RRMSE value at dipole order= 0.34141 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.28162 The RRMSE value at dipole order with cloud penetration= 0.32749 ****************************************************** 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.