136 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.256800 0.000000 0.000000 }, { -4.128396 11.642085 0.000000 }, { 0.000000 -2.386050 17.337583 }] Yb 2.598332 -1.789538 13.003187 1.358929 Yb 5.658468 -0.596512 4.334396 1.358924 Yb 4.128400 0.000000 0.000000 1.287026 Yb 4.128400 -1.193025 8.668791 1.286955 H 4.766653 4.130163 12.743124 0.111123 H -2.851070 6.298453 13.212972 0.124493 H -0.554854 5.002431 16.302529 0.119316 H -0.553204 2.577486 16.902410 0.105939 H 6.872136 0.444558 16.581664 0.126993 H 4.739404 1.710714 13.370744 0.126080 H 1.384667 4.701348 2.298964 0.109783 H 1.492005 2.649769 1.251773 0.132918 H 2.461354 2.082212 15.087165 0.117585 H 0.638253 3.932847 13.263251 0.113333 H 1.277328 1.764557 12.793402 0.124556 H 3.573545 3.060579 9.703845 0.121303 H 3.575197 5.485524 9.103965 0.107055 H 2.743738 7.618452 9.424710 0.126313 H 0.611006 6.352296 12.635630 0.125204 H 5.513068 5.747712 6.369828 0.111240 H -2.636393 7.799291 7.417018 0.132754 H -1.667045 5.980798 10.919210 0.118050 H -0.638249 5.125872 4.594459 0.111122 H -1.277326 2.957582 4.124611 0.124492 H 4.683258 4.253604 1.035054 0.119315 H 4.681608 6.678549 0.435173 0.105937 H -2.743732 8.811477 0.755919 0.126993 H -0.611000 7.545321 3.966839 0.126078 H 2.743737 4.554687 15.038619 0.109784 H 2.636399 6.606266 16.085810 0.132919 H 1.667050 7.173823 2.250418 0.117584 H 3.490151 5.323188 4.074332 0.113332 H 2.851076 7.491478 4.544181 0.124555 H 0.554859 6.195456 7.633738 0.121301 H 0.553207 3.770511 8.233618 0.107054 H 1.384666 1.637583 7.912873 0.126314 H 3.517398 2.903739 4.701953 0.125204 H -1.384664 3.508323 10.967755 0.111240 H 6.764797 1.456744 9.920565 0.132757 H 5.795449 3.275237 6.418373 0.118050 C -1.213746 7.251479 15.102769 0.613899 C 5.071327 -0.462007 14.794160 0.584033 C 5.780587 3.222505 14.296571 0.067029 C 5.340500 4.301181 13.479971 -0.121876 C -2.524101 5.580230 13.745236 -0.099622 C -1.624936 5.844902 14.816698 -0.024392 C -1.163381 4.816640 15.596890 -0.138871 C -1.580350 3.478102 15.366300 0.067523 C -1.170813 2.413577 16.198504 -0.113136 C 6.601313 1.145939 16.002589 -0.089867 C 5.704624 0.878404 14.951932 -0.010279 C 5.319858 1.899462 14.097189 -0.138146 C 2.083191 -0.337797 16.023394 0.585015 C 1.895763 5.844588 0.691770 0.066632 C 1.615857 4.658073 1.378338 -0.121267 C 1.665398 3.443999 0.759386 -0.090178 C 1.979982 0.982258 16.701294 -0.008776 C 2.253282 2.134085 16.012992 -0.144417 C 2.914651 0.811531 10.903606 0.613460 C 0.942930 8.525017 11.212215 0.590099 C 1.652188 4.840505 11.709804 0.068101 C 1.212100 3.761829 12.526404 -0.124522 C 1.604298 2.482780 12.261139 -0.101516 C 2.503463 2.218108 11.189676 -0.023393 C 2.965018 3.246370 10.409485 -0.139382 C 2.548051 4.584908 10.640075 0.066208 C 2.957588 5.649433 9.807871 -0.114349 C 2.472914 6.917071 10.003785 -0.087857 C 1.576226 7.184606 11.054443 -0.013980 C 1.191459 6.163548 11.909186 -0.135645 C -2.045206 8.400807 9.982980 0.586481 C 6.024163 4.604472 7.977022 0.068369 C 5.744258 5.790987 7.290454 -0.125575 C -2.463001 7.005061 7.909405 -0.087625 C -2.148416 7.080752 9.305081 -0.009449 C -1.875117 5.928925 9.993383 -0.145620 C 5.342150 2.004556 2.234814 0.613881 C -0.942923 9.718042 2.543423 0.584036 C -1.652183 6.033530 3.041012 0.067026 C -1.212096 4.954854 3.857612 -0.121874 C 6.652505 3.675805 3.592347 -0.099623 C 5.753340 3.411133 2.520885 -0.024390 C 5.291785 4.439395 1.740693 -0.138869 C 5.708754 5.777933 1.971283 0.067519 C 5.299217 6.842458 1.139079 -0.113134 C -2.472909 8.110096 1.334994 -0.089867 C -1.576220 8.377631 2.385651 -0.010279 C -1.191454 7.356573 3.240394 -0.138141 C 2.045213 9.593832 1.314189 0.585003 C 2.232641 3.411447 16.645813 0.066632 C 2.512547 4.597962 15.959245 -0.121268 C 2.463006 5.812036 16.578197 -0.090178 C 2.148422 8.273777 0.636289 -0.008774 C 1.875122 7.121950 1.324591 -0.144414 C 1.213753 8.444504 6.433977 0.613447 C 3.185474 0.731018 6.125368 0.590114 C 2.476216 4.415530 5.627779 0.068100 C 2.916304 5.494206 4.811179 -0.124520 C 2.524106 6.773255 5.076444 -0.101516 C 1.624941 7.037927 6.147907 -0.023391 C 1.163386 6.009665 6.928098 -0.139380 C 1.580353 4.671127 6.697508 0.066205 C 1.170816 3.606602 7.529712 -0.114346 C 1.655490 2.338964 7.333798 -0.087856 C 2.552178 2.071429 6.283140 -0.013981 C 2.936945 3.092487 5.428397 -0.135641 C 6.173610 0.855228 7.354603 0.586474 C -1.895759 4.651563 9.360561 0.068370 C -1.615854 3.465048 10.047129 -0.125576 C 6.591405 2.250974 9.428178 -0.087624 C 6.276820 2.175283 8.032502 -0.009447 C 6.003521 3.327110 7.344200 -0.145618 O -1.627412 8.149512 14.343382 -0.584914 O -0.476414 7.475861 16.106615 -0.567040 O 4.447939 -0.692276 13.740035 -0.508539 O 5.179491 -1.301521 15.740792 -0.533958 O 1.993192 -0.394550 14.779423 -0.551720 O 2.262364 -1.372069 16.762669 -0.534201 O 2.500985 -0.086502 11.662992 -0.584991 O 3.651983 0.587149 9.899760 -0.566498 O 0.319542 8.755286 12.266340 -0.512175 O 1.051094 9.364531 10.265583 -0.535602 O -2.135205 8.457560 11.226952 -0.553074 O -1.866033 9.435079 9.243706 -0.534370 O 5.755816 1.106523 2.994201 -0.584897 O 4.604818 1.780174 1.230968 -0.567017 O -0.319535 9.948311 3.597548 -0.508547 O -1.051087 10.557556 1.596791 -0.533966 O 2.135212 9.650585 2.558160 -0.551710 O 1.866040 10.628104 0.574914 -0.534186 O 1.627419 9.342537 5.674591 -0.584976 O 0.476421 8.668886 7.437823 -0.566478 O 3.808862 0.500749 5.071243 -0.512192 O 3.077310 -0.108496 7.072000 -0.535623 O 6.263609 0.798475 6.110631 -0.553069 O 5.994437 -0.179044 8.093877 -0.534372 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 Yb 2.598332 -1.789538 13.003187 1.358929 188.521212 0.39262082E+04 0.14480744E+06 23.572257 18.557012 0.093504 1.795764 0.999452 78.443628 203.842831 0.504911 0.328908 -1.247399 -0.031659 0.000033 0.000427 0.031662 0.000030 0.001171 -0.024352 0.252695 -0.437838 -0.151965 -0.047360 0.199324 27.883908 17.130564 -0.002941 -0.002158 33.367845 3.946606 33.153314 -0.000641 2 Yb 5.658468 -0.596512 4.334396 1.358924 188.521169 0.39262107E+04 0.14480755E+06 23.572256 18.557011 0.093510 1.795766 0.999452 78.443670 203.842945 0.504911 0.328907 -1.247400 0.031658 -0.000033 -0.000427 0.031660 0.000031 0.001171 -0.024348 0.252701 -0.437835 -0.151963 -0.047364 0.199327 27.883906 17.130564 -0.002949 -0.002169 33.367805 3.946608 33.153348 -0.000661 3 Yb 4.128400 0.000000 0.000000 1.287026 199.905072 0.46405415E+04 0.17882518E+06 26.169465 21.647638 0.021193 1.754816 0.999708 81.728775 218.551085 0.419723 0.378690 -1.201737 0.000003 -0.000001 0.000002 0.000004 0.006483 -0.045868 0.004480 0.091308 -0.187751 -0.076918 -0.013987 0.090905 30.084414 20.833061 1.397944 2.548703 40.013768 -2.814616 29.406413 0.000850 4 Yb 4.128400 -1.193025 8.668791 1.286955 199.872345 0.46392865E+04 0.17876450E+06 26.166989 21.644690 0.019947 1.754286 0.999714 81.741279 218.576101 0.419752 0.378689 -1.201739 0.000001 0.000003 -0.000003 0.000004 -0.005764 0.046817 0.005153 0.091666 -0.188845 -0.077828 -0.013824 0.091652 30.082580 20.831710 -1.396215 -2.549384 40.005870 -2.817538 29.410160 0.000824 5 H 4.766653 4.130163 12.743124 0.111123 0.962028 0.69235291E+01 0.66593186E+02 1.697624 1.604463 -1.207016 2.304745 0.993943 3.767574 10.988258 0.456710 1.394323 -0.683104 -0.021227 -0.003191 -0.029545 0.036520 0.001460 0.009392 -0.002894 -0.017274 -0.000389 -0.014980 0.005249 0.009731 1.740923 1.793621 0.111937 0.469842 1.391371 0.078337 2.037777 0.000129 6 H -2.851070 6.298453 13.212972 0.124493 1.120070 0.84247060E+01 0.84083135E+02 1.802522 1.714353 -1.166344 2.328247 0.996275 3.605027 10.295239 0.469110 1.308208 -0.702528 -0.018317 0.029034 -0.023390 0.041540 -0.006134 0.011801 -0.003602 0.000763 0.003153 -0.011794 -0.003404 0.015198 1.822312 1.588790 -0.132723 0.179370 1.988907 -0.393782 1.889237 0.000133 7 H -0.554854 5.002431 16.302529 0.119316 0.964799 0.73300120E+01 0.71940673E+02 1.732132 1.676251 -1.519055 2.161658 0.990614 3.982918 11.963483 0.434142 1.437490 -0.673912 0.023701 0.007468 0.029949 0.038916 0.000004 0.013898 -0.003382 -0.001117 0.017165 -0.013829 -0.002360 0.016189 1.746926 1.826961 0.099089 0.390163 1.541238 0.087333 1.872579 0.000166 8 H -0.553204 2.577486 16.902410 0.105939 1.010614 0.75770299E+01 0.74843383E+02 1.771130 1.690588 -1.483042 2.166229 0.991205 4.056648 12.149462 0.438373 1.414516 -0.677902 0.022615 0.006097 0.027720 0.036291 0.003655 0.010168 -0.001019 -0.015004 0.000144 -0.015158 0.006261 0.008897 1.805604 2.048880 0.101193 0.477644 1.463343 0.079922 1.904589 0.000046 9 H 6.872136 0.444558 16.581664 0.126993 1.016068 0.76889611E+01 0.75326793E+02 1.720928 1.664153 -1.047463 2.394802 0.996686 3.538345 10.151567 0.462886 1.350672 -0.693978 0.013563 -0.032071 0.025896 0.043395 -0.007756 0.011279 -0.008910 -0.014128 0.009847 -0.015750 -0.003902 0.019651 1.725269 1.562841 -0.096590 0.141146 1.906150 -0.345653 1.706815 0.000171 10 H 4.739404 1.710714 13.370744 0.126080 0.997488 0.74261186E+01 0.72651560E+02 1.737985 1.662098 -1.271458 2.283523 0.994013 3.742641 10.989844 0.448787 1.395027 -0.683376 -0.021292 -0.009906 -0.031459 0.039257 0.001650 0.006065 0.000690 0.001852 0.021861 -0.006407 -0.003859 0.010266 1.760314 1.752969 0.143328 0.433515 1.565244 0.096719 1.962729 0.000452 11 H 1.384667 4.701348 2.298964 0.109783 1.020391 0.75401764E+01 0.73735835E+02 1.733359 1.649771 -1.200238 2.303619 0.994500 3.757558 10.879600 0.462713 1.353621 -0.691468 -0.008158 -0.001923 0.034276 0.035286 0.000320 -0.004855 -0.003060 -0.027476 0.018124 -0.017753 0.005302 0.012451 1.765665 1.535345 -0.008569 -0.249045 1.400418 0.054500 2.361232 0.000133 12 H 1.492005 2.649769 1.251773 0.132918 1.024174 0.75759859E+01 0.72864075E+02 1.641492 1.584286 -0.882318 2.472247 0.999144 3.239658 8.776505 0.512593 1.242393 -0.719149 -0.006371 -0.036287 0.025894 0.045031 0.006837 -0.003196 -0.009964 -0.018345 0.026788 -0.015906 -0.002556 0.018462 1.643847 1.416209 0.086937 -0.090452 1.933709 -0.280385 1.581623 0.000213 13 H 2.461354 2.082212 15.087165 0.117585 0.949988 0.71425602E+01 0.69623273E+02 1.714689 1.654416 -1.391258 2.219788 0.992237 3.937780 11.773663 0.437259 1.437033 -0.674209 0.006294 -0.003722 -0.036056 0.036789 -0.000865 -0.005413 -0.000988 -0.009553 0.025893 -0.010723 0.000517 0.010206 1.734141 1.481852 -0.021033 -0.195615 1.486973 0.049513 2.233600 0.000094 14 H 0.638253 3.932847 13.263251 0.113333 0.957300 0.68845581E+01 0.66151080E+02 1.694885 1.602146 -1.218170 2.301494 0.993784 3.761925 10.980360 0.455917 1.398168 -0.682365 -0.020722 0.003617 0.029262 0.036038 -0.001311 -0.009107 -0.003186 -0.017438 -0.000811 -0.014778 0.004728 0.010050 1.737986 1.790498 -0.111600 -0.468243 1.389598 0.078040 2.033862 0.000127 15 H 1.277328 1.764557 12.793402 0.124556 1.115322 0.83781819E+01 0.83477924E+02 1.795291 1.707985 -1.148034 2.336079 0.996458 3.594995 10.247832 0.470798 1.305718 -0.703075 -0.018273 -0.029101 0.023198 0.041460 0.006161 -0.011949 -0.003659 0.001119 0.003314 -0.011830 -0.003593 0.015423 1.814851 1.582972 0.131707 -0.177979 1.980212 -0.390829 1.881370 0.000132 16 H 3.573545 3.060579 9.703845 0.121303 0.957316 0.72591548E+01 0.71079446E+02 1.724360 1.669174 -1.520712 2.163273 0.990542 3.964348 11.897673 0.434610 1.439291 -0.673635 0.023836 -0.007227 -0.029825 0.038858 -0.000047 -0.013704 -0.003346 -0.002031 0.016477 -0.013930 -0.001817 0.015747 1.738957 1.818304 -0.098247 -0.386907 1.534900 0.086614 1.863667 0.000159 17 H 3.575197 5.485524 9.103965 0.107055 1.003481 0.75143385E+01 0.74114456E+02 1.767822 1.687600 -1.495526 2.162271 0.991003 4.047750 12.137549 0.436932 1.421280 -0.676689 0.022185 -0.005525 -0.027168 0.035507 -0.003506 -0.009991 -0.000659 -0.014980 0.000571 -0.014898 0.005967 0.008931 1.802183 2.044599 -0.100834 -0.476167 1.460886 0.079660 1.901065 0.000038 18 H 2.743738 7.618452 9.424710 0.126313 1.016375 0.76879186E+01 0.75286951E+02 1.718622 1.661928 -1.039049 2.398333 0.996802 3.536100 10.131224 0.464246 1.347245 -0.694669 0.013568 0.032174 -0.026196 0.043651 0.008029 -0.011134 -0.009085 -0.014346 0.009734 -0.015752 -0.004134 0.019886 1.722978 1.560759 0.096515 -0.140924 1.903475 -0.345139 1.704701 0.000162 19 H 0.611006 6.352296 12.635630 0.125204 0.999767 0.74472533E+01 0.72917707E+02 1.741382 1.665034 -1.277641 2.280683 0.993892 3.748804 11.016175 0.448114 1.395986 -0.683188 -0.020724 0.010112 0.031327 0.038899 -0.001887 -0.006572 0.000742 0.002115 0.022098 -0.006830 -0.003942 0.010772 1.763858 1.756552 -0.143928 -0.435373 1.567895 0.097197 1.967128 0.000454 20 H 5.513068 5.747712 6.369828 0.111240 1.015082 0.74941361E+01 0.73193188E+02 1.729586 1.646534 -1.198371 2.305272 0.994465 3.748931 10.857323 0.462281 1.356597 -0.690903 -0.008338 0.001605 -0.033671 0.034725 -0.000076 0.005107 -0.003160 -0.026872 0.018421 -0.017617 0.005329 0.012288 1.761697 1.532406 0.008505 0.247887 1.397998 0.054227 2.354686 0.000125 21 H -2.636393 7.799291 7.417018 0.132754 1.023678 0.75693132E+01 0.72773801E+02 1.640020 1.582832 -0.884074 2.471307 0.999104 3.237813 8.765975 0.513267 1.241208 -0.719420 -0.006526 0.036198 -0.025915 0.044995 -0.006582 0.003777 -0.009982 -0.018538 0.026400 -0.015784 -0.002802 0.018587 1.642395 1.414923 -0.086882 0.090343 1.932014 -0.280206 1.580249 0.000197 22 H -1.667045 5.980798 10.919210 0.118050 0.946022 0.71002355E+01 0.69059664E+02 1.705453 1.646091 -1.358510 2.233643 0.992567 3.915149 11.666553 0.440036 1.431087 -0.675380 0.006572 0.003440 0.035740 0.036502 0.001011 0.005487 -0.000628 -0.009079 0.026576 -0.010644 0.000221 0.010423 1.724601 1.474768 0.020855 0.193577 1.479860 0.049038 2.219176 0.000089 23 H -0.638249 5.125872 4.594459 0.111122 0.962025 0.69234912E+01 0.66592708E+02 1.697618 1.604458 -1.207004 2.304751 0.993943 3.767558 10.988190 0.456711 1.394321 -0.683105 0.021227 0.003191 0.029545 0.036520 0.001460 0.009391 -0.002894 -0.017273 -0.000389 -0.014979 0.005249 0.009730 1.740916 1.793614 0.111936 0.469839 1.391366 0.078336 2.037769 0.000128 24 H -1.277326 2.957582 4.124611 0.124492 1.120055 0.84245566E+01 0.84081278E+02 1.802508 1.714340 -1.166312 2.328264 0.996275 3.604995 10.295128 0.469111 1.308212 -0.702527 0.018316 -0.029035 0.023390 0.041540 -0.006133 0.011801 -0.003602 0.000761 0.003152 -0.011794 -0.003404 0.015198 1.822297 1.588778 -0.132722 0.179368 1.988891 -0.393778 1.889221 0.000130 25 H 4.683258 4.253604 1.035054 0.119315 0.964785 0.73298704E+01 0.71938914E+02 1.732115 1.676235 -1.519028 2.161673 0.990614 3.982873 11.963305 0.434144 1.437490 -0.673913 -0.023701 -0.007470 -0.029949 0.038916 0.000005 0.013898 -0.003381 -0.001118 0.017163 -0.013830 -0.002359 0.016189 1.746908 1.826942 0.099087 0.390157 1.541224 0.087332 1.872560 0.000162 26 H 4.681608 6.678549 0.435173 0.105937 1.010614 0.75770295E+01 0.74843366E+02 1.771129 1.690587 -1.483037 2.166231 0.991205 4.056647 12.149452 0.438373 1.414515 -0.677902 -0.022615 -0.006097 -0.027720 0.036291 0.003655 0.010167 -0.001019 -0.015003 0.000145 -0.015157 0.006260 0.008897 1.805604 2.048879 0.101194 0.477643 1.463343 0.079923 1.904588 0.000045 27 H -2.743732 8.811477 0.755919 0.126993 1.016076 0.76890363E+01 0.75327716E+02 1.720936 1.664160 -1.047471 2.394797 0.996686 3.538363 10.151632 0.462886 1.350671 -0.693978 -0.013563 0.032071 -0.025896 0.043395 -0.007756 0.011279 -0.008910 -0.014128 0.009848 -0.015750 -0.003902 0.019652 1.725277 1.562848 -0.096590 0.141147 1.906159 -0.345656 1.706823 0.000175 28 H -0.611000 7.545321 3.966839 0.126078 0.997490 0.74261375E+01 0.72651775E+02 1.737986 1.662099 -1.271459 2.283522 0.994013 3.742644 10.989847 0.448788 1.395025 -0.683377 0.021292 0.009906 0.031459 0.039257 0.001650 0.006064 0.000690 0.001854 0.021862 -0.006406 -0.003860 0.010266 1.760315 1.752970 0.143328 0.433516 1.565245 0.096719 1.962731 0.000451 29 H 2.743737 4.554687 15.038619 0.109784 1.020397 0.75402306E+01 0.73736501E+02 1.733365 1.649777 -1.200247 2.303614 0.994500 3.757573 10.879655 0.462713 1.353620 -0.691468 0.008158 0.001923 -0.034275 0.035285 0.000320 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0.75143565E+01 0.74114663E+02 1.767823 1.687601 -1.495522 2.162272 0.991003 4.047753 12.137553 0.436933 1.421278 -0.676689 -0.022185 0.005525 0.027168 0.035507 -0.003506 -0.009991 -0.000658 -0.014980 0.000571 -0.014898 0.005967 0.008931 1.802184 2.044600 -0.100834 -0.476167 1.460887 0.079660 1.901066 0.000037 36 H 1.384666 1.637583 7.912873 0.126314 1.016382 0.76879801E+01 0.75287706E+02 1.718628 1.661933 -1.039054 2.398330 0.996802 3.536115 10.131278 0.464246 1.347244 -0.694669 -0.013568 -0.032173 0.026195 0.043651 0.008030 -0.011133 -0.009086 -0.014346 0.009735 -0.015752 -0.004134 0.019886 1.722985 1.560764 0.096516 -0.140925 1.903482 -0.345140 1.704708 0.000166 37 H 3.517398 2.903739 4.701953 0.125204 0.999771 0.74472927E+01 0.72918183E+02 1.741385 1.665037 -1.277647 2.280679 0.993892 3.748813 11.016205 0.448114 1.395984 -0.683188 0.020724 -0.010111 -0.031327 0.038899 -0.001886 -0.006572 0.000741 0.002116 0.022099 -0.006830 -0.003943 0.010773 1.763862 1.756555 -0.143928 -0.435375 1.567898 0.097198 1.967133 0.000454 38 H -1.384664 3.508323 10.967755 0.111240 1.015089 0.74942066E+01 0.73194051E+02 1.729594 1.646541 -1.198382 2.305266 0.994465 3.748950 10.857392 0.462280 1.356596 -0.690903 0.008338 -0.001604 0.033671 0.034725 -0.000076 0.005107 -0.003160 -0.026872 0.018421 -0.017617 0.005329 0.012288 1.761705 1.532413 0.008505 0.247889 1.398003 0.054227 2.354697 0.000126 39 H 6.764797 1.456744 9.920565 0.132757 1.023662 0.75691590E+01 0.72771927E+02 1.640001 1.582815 -0.884038 2.471325 0.999105 3.237782 8.765859 0.513270 1.241206 -0.719421 0.006526 -0.036199 0.025914 0.044994 -0.006581 0.003778 -0.009982 -0.018540 0.026398 -0.015784 -0.002801 0.018586 1.642376 1.414908 -0.086881 0.090341 1.931990 -0.280200 1.580230 0.000197 40 H 5.795449 3.275237 6.418373 0.118050 0.946011 0.71001252E+01 0.69058298E+02 1.705439 1.646077 -1.358485 2.233656 0.992567 3.915110 11.666398 0.440038 1.431086 -0.675380 -0.006572 -0.003441 -0.035741 0.036502 0.001011 0.005487 -0.000628 -0.009079 0.026576 -0.010644 0.000221 0.010422 1.724587 1.474757 0.020855 0.193575 1.479848 0.049038 2.219155 0.000088 41 C -1.213746 7.251479 15.102769 0.613899 23.143824 0.24233757E+03 0.49853166E+04 7.482747 5.546652 -0.009916 2.062033 0.999482 22.022845 61.713656 0.625406 0.476072 -1.016280 0.015919 0.068986 0.013208 0.072020 -0.015187 -0.069285 0.006063 0.115184 -0.004009 -0.059367 -0.046096 0.105464 8.552687 5.547127 1.429173 2.121729 11.834995 -0.164202 8.275941 -0.003079 42 C 5.071327 -0.462007 14.794160 0.584033 23.428255 0.25013426E+03 0.51769803E+04 7.517828 5.611457 -0.009949 2.058362 0.999424 22.216156 62.066487 0.626893 0.472073 -1.020319 -0.015780 -0.066372 -0.008614 0.068764 -0.059296 -0.049965 0.022678 0.082647 -0.073552 -0.060607 -0.046705 0.107313 8.678072 6.216779 2.829579 1.769441 11.031568 -0.274385 8.785868 -0.005295 43 C 5.780587 3.222505 14.296571 0.067029 31.756187 0.41957701E+03 0.97490542E+04 8.754399 6.894676 0.023734 2.020236 0.999302 26.622899 75.379883 0.620452 0.424861 -1.061912 -0.011438 -0.000070 -0.005948 0.012892 -0.001393 0.000356 -0.005365 -0.042704 -0.024633 -0.017296 -0.009043 0.026339 9.606132 7.314367 1.525751 2.502917 12.914805 -1.669942 8.589224 -0.001483 44 C 5.340500 4.301181 13.479971 -0.121876 32.371182 0.46304307E+03 0.11077452E+05 8.851265 7.235232 0.171550 2.031662 0.999386 29.534171 86.114865 0.603911 0.423950 -1.057685 0.005748 0.002783 0.011461 0.013120 0.000166 0.002233 0.004390 0.022693 0.036274 -0.018033 0.004682 0.013351 9.463612 7.427728 1.136609 2.582437 11.510829 -1.316108 9.452278 0.017636 45 C -2.524101 5.580230 13.745236 -0.099622 30.974776 0.44042234E+03 0.10415649E+05 8.603222 7.055788 0.131994 2.018627 0.999727 29.319286 85.277011 0.610993 0.423890 -1.056660 0.009148 -0.005974 0.024385 0.026721 -0.014217 -0.009630 -0.004014 0.035237 0.033869 -0.029521 0.006800 0.022721 9.172471 7.644592 2.027154 2.824647 10.906865 0.179885 8.965956 0.004332 46 C -1.624936 5.844902 14.816698 -0.024392 35.969428 0.45130546E+03 0.10643181E+05 9.425537 7.072841 0.127691 2.046456 0.999424 27.341336 77.136624 0.624823 0.415670 -1.071342 -0.025512 -0.040323 -0.013159 0.049497 -0.009501 -0.010819 -0.007144 0.037539 0.038244 -0.029616 0.006166 0.023451 10.823515 7.593413 2.176845 2.926265 15.483427 -0.123326 9.393705 0.010340 47 C -1.163381 4.816640 15.596890 -0.138871 34.383867 0.50000624E+03 0.12251692E+05 9.359852 7.631741 -0.202474 1.901273 0.999020 30.902477 92.616561 0.572245 0.436821 -1.044830 -0.015430 -0.004045 -0.002648 0.016170 -0.006534 -0.015121 0.009114 0.063676 0.041251 -0.040505 0.003537 0.036968 10.118743 7.323013 1.167993 2.072276 14.427934 -1.420107 8.605281 0.015373 48 C -1.580350 3.478102 15.366300 0.067523 31.141261 0.42069010E+03 0.98015848E+04 8.694241 6.936266 -0.026247 2.007160 0.999416 26.739870 76.326671 0.612987 0.428865 -1.057243 0.002163 0.002364 0.011366 0.011810 0.001297 0.000200 -0.002418 -0.030792 -0.037560 -0.012714 -0.009165 0.021879 9.492902 7.107428 1.185658 2.493431 12.872813 -1.477887 8.498465 -0.000731 49 C -1.170813 2.413577 16.198504 -0.113136 32.066343 0.47250407E+03 0.11407341E+05 8.914678 7.388187 -0.190321 1.915552 0.998340 30.089147 89.311352 0.585633 0.433213 -1.047720 -0.016497 -0.003424 -0.010430 0.019816 -0.003192 -0.014762 0.013129 0.025543 0.033351 -0.023539 -0.003746 0.027285 9.538260 8.300226 1.418268 2.535751 12.050280 -1.250343 8.264275 0.016426 50 C 6.601313 1.145939 16.002589 -0.089867 30.976505 0.44699686E+03 0.10634161E+05 8.702222 7.180378 -0.074081 1.957115 0.999199 29.443998 86.525551 0.595232 0.432535 -1.048987 -0.010535 0.007745 -0.016664 0.021182 -0.025874 -0.023717 -0.004315 0.012151 0.013562 -0.037490 0.002974 0.034516 9.341785 8.591182 2.772053 2.876031 11.358868 0.322536 8.075306 0.006299 51 C 5.704624 0.878404 14.951932 -0.010279 34.788769 0.43424271E+03 0.10131645E+05 9.205905 6.916313 0.060131 2.026709 0.999389 27.003445 75.509507 0.635493 0.413093 -1.074167 0.026035 0.038699 0.006653 0.047113 -0.018071 -0.011556 0.004201 0.020405 0.052005 -0.029531 0.002390 0.027141 10.672252 8.792488 3.764456 2.969962 14.703649 -0.258622 8.520620 0.007081 52 C 5.319858 1.899462 14.097189 -0.138146 33.273240 0.46794159E+03 0.11227866E+05 9.018481 7.272613 0.074108 1.993953 0.999661 29.927132 87.485125 0.602254 0.423858 -1.057391 0.012835 -0.001793 0.005768 0.014185 -0.012505 -0.023664 0.019628 0.064520 0.058308 -0.048184 -0.002068 0.050252 9.776153 7.162769 2.001463 1.987749 13.886278 -1.475781 8.279413 0.020362 53 C 2.083191 -0.337797 16.023394 0.585015 23.404739 0.26086901E+03 0.54657784E+04 7.576359 5.766664 -0.150803 2.008523 0.999165 22.620183 63.950299 0.611531 0.478033 -1.015336 -0.004187 -0.059516 -0.028295 0.066033 0.032494 -0.024484 -0.011269 0.140636 -0.137670 -0.058517 -0.046493 0.105010 8.614772 4.715224 -1.461044 -0.039140 11.624188 1.175208 9.504905 -0.004591 54 C 1.895763 5.844588 0.691770 0.066632 30.834263 0.42673375E+03 0.99907941E+04 8.670323 7.020519 -0.072966 1.992346 0.999465 26.917638 77.346164 0.604019 0.433125 -1.053274 -0.001565 -0.000094 0.014362 0.014447 -0.002607 0.002616 0.003051 -0.029175 -0.031686 -0.013112 -0.007244 0.020357 9.360997 5.551801 0.610293 -1.222355 12.981967 0.786939 9.549224 0.000096 55 C 1.615857 4.658073 1.378338 -0.121267 30.808840 0.44896674E+03 0.10672545E+05 8.564105 7.128592 0.133875 2.021206 0.999375 29.481807 86.068280 0.607055 0.424448 -1.055946 0.007824 -0.003471 -0.014160 0.016546 -0.007234 0.004111 -0.006795 0.027423 0.013256 -0.019107 0.002901 0.016206 9.029349 5.768905 0.281294 -1.436003 11.419837 0.709369 9.899306 0.014239 56 C 1.665398 3.443999 0.759386 -0.090178 29.958016 0.44013212E+03 0.10397752E+05 8.431330 7.081463 0.088048 2.009636 0.999624 29.022013 84.121128 0.606814 0.427262 -1.055514 0.013871 0.007936 -0.014794 0.021777 0.007358 0.010218 -0.020413 0.043494 -0.006232 -0.036177 0.009731 0.026446 8.890400 5.685299 -0.459456 -1.488007 10.781078 1.828149 10.204822 0.002245 57 C 1.979982 0.982258 16.701294 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0.11129189E+05 8.865392 7.247656 0.170316 2.030684 0.999390 29.591150 86.326931 0.603510 0.423831 -1.057741 -0.007415 0.003985 0.013219 0.015672 0.001099 -0.000497 0.002586 0.021923 0.033067 -0.016773 0.005482 0.011290 9.478177 7.439277 -1.139105 -2.585223 11.528311 -1.318099 9.466943 0.017676 99 C 2.524106 6.773255 5.076444 -0.101516 31.027092 0.44143341E+03 0.10446312E+05 8.616722 7.067603 0.128090 2.017196 0.999747 29.351328 85.418241 0.609955 0.424336 -1.056305 -0.007243 -0.006434 0.022472 0.024471 0.015236 0.012893 -0.006093 0.033203 0.029663 -0.030286 0.005321 0.024965 9.186782 7.657515 -2.034468 -2.828630 10.922889 0.185175 8.979941 0.004329 100 C 1.624941 7.037927 6.147907 -0.023391 35.950042 0.45095844E+03 0.10633140E+05 9.422151 7.069801 0.129838 2.047009 0.999438 27.333750 77.112940 0.624988 0.415632 -1.071347 0.027688 -0.040205 -0.015201 0.051128 0.008715 0.010645 -0.005004 0.038853 0.040407 -0.029271 0.005407 0.023864 10.820305 7.589961 -2.178834 -2.923345 15.483114 -0.119998 9.387840 0.010347 101 C 1.163386 6.009665 6.928098 -0.139380 34.465721 0.50160320E+03 0.12300724E+05 9.375475 7.645238 -0.200571 1.901219 0.999063 30.943233 92.778496 0.571587 0.436971 -1.044732 0.017394 -0.003491 -0.004849 0.018391 0.006170 0.017186 0.007688 0.060623 0.037596 -0.037973 0.000340 0.037632 10.135629 7.332016 -1.169328 -2.071443 14.458401 -1.425197 8.616469 0.015408 102 C 1.580353 4.671127 6.697508 0.066205 31.151309 0.42084500E+03 0.98058977E+04 8.694457 6.936423 -0.034047 2.004929 0.999407 26.748636 76.349381 0.613141 0.428726 -1.057350 -0.002558 0.001702 0.011681 0.012078 -0.000653 0.001015 -0.003687 -0.030420 -0.040489 -0.014035 -0.008320 0.022356 9.493138 7.106918 -1.183824 -2.493029 12.872562 -1.480270 8.499933 -0.000734 103 C 1.170816 3.606602 7.529712 -0.114346 32.098761 0.47319215E+03 0.11426958E+05 8.916998 7.390259 -0.184553 1.916919 0.998422 30.098000 89.319970 0.586003 0.432826 -1.048060 0.016981 -0.003091 -0.010837 0.020380 0.001731 0.014689 0.014192 0.025787 0.033490 -0.024726 -0.002515 0.027240 9.540849 8.301302 -1.417682 -2.535252 12.054297 -1.252384 8.266948 0.016448 104 C 1.655490 2.338964 7.333798 -0.087856 30.927615 0.44608061E+03 0.10606431E+05 8.693099 7.173305 -0.073713 1.957354 0.999282 29.411248 86.392110 0.595516 0.432570 -1.049015 0.011056 0.006958 -0.017202 0.021600 0.025973 0.021419 -0.003981 0.013110 0.016283 -0.036423 0.003403 0.033020 9.331795 8.581475 -2.768207 -2.872283 11.346401 0.321724 8.067510 0.006298 105 C 2.552178 2.071429 6.283140 -0.013981 34.838433 0.43505016E+03 0.10154069E+05 9.210657 6.919862 0.071087 2.029834 0.999401 27.027562 75.562786 0.635797 0.412750 -1.074510 -0.026276 0.037687 0.006806 0.046444 0.019818 0.012473 0.004403 0.023956 0.055892 -0.032583 0.003051 0.029532 10.677959 8.796922 -3.767162 -2.971680 14.711441 -0.258622 8.525513 0.007106 106 C 2.936945 3.092487 5.428397 -0.135641 33.183974 0.46634216E+03 0.11178941E+05 8.999002 7.257034 0.075877 1.994954 0.999687 29.876207 87.270216 0.603344 0.423492 -1.057712 -0.012471 -0.002079 0.005864 0.013937 0.011568 0.020778 0.019901 0.066578 0.060850 -0.049579 0.001665 0.047914 9.754878 7.148805 -1.997102 -1.985986 13.851597 -1.469671 8.264231 0.020395 107 C 6.173610 0.855228 7.354603 0.586474 23.357897 0.26021655E+03 0.54487030E+04 7.567765 5.760098 -0.158217 2.006886 0.999178 22.589099 63.842764 0.611775 0.478141 -1.015278 0.004209 -0.060299 -0.030316 0.067621 -0.032696 0.024527 -0.011538 0.141073 -0.138393 -0.058932 -0.046497 0.105429 8.605355 4.710053 1.458949 0.038877 11.611295 1.173421 9.494717 -0.004610 108 C -1.895759 4.651563 9.360561 0.068370 30.806620 0.42622441E+03 0.99771595E+04 8.668962 7.018933 -0.081075 1.990068 0.999469 26.908274 77.344763 0.603674 0.433446 -1.052944 0.002801 0.000181 0.014464 0.014734 0.001430 -0.001413 0.001586 -0.031332 -0.029742 -0.011914 -0.008849 0.020764 9.359826 5.550375 -0.610733 1.222095 12.982156 0.785251 9.546948 0.000065 109 C -1.615854 3.465048 10.047129 -0.125576 30.904607 0.45086218E+03 0.10729202E+05 8.582570 7.144293 0.128174 2.018794 0.999369 29.541632 86.297620 0.606285 0.424528 -1.055867 -0.008279 -0.004077 -0.013899 0.016683 0.005932 -0.005659 -0.007372 0.029283 0.012329 -0.019557 0.001921 0.017635 9.048693 5.781274 -0.282452 1.438148 11.448337 0.709803 9.916468 0.014240 110 C 6.591405 2.250974 9.428178 -0.087624 29.908705 0.43920893E+03 0.10370373E+05 8.421885 7.073998 0.092211 2.010757 0.999637 28.990990 84.005365 0.607146 0.427258 -1.055529 -0.013978 0.008843 -0.015517 0.022680 -0.007438 -0.010956 -0.019539 0.041009 -0.003172 -0.034882 0.009327 0.025555 8.880213 5.678462 0.458123 1.485776 10.769684 1.824170 10.192494 0.002164 111 C 6.276820 2.175283 8.032502 -0.009447 35.119190 0.46367936E+03 0.11039921E+05 9.381210 7.245417 -0.106824 1.973906 0.999060 27.613856 78.994317 0.605923 0.424561 -1.062721 0.003460 0.034872 0.030041 0.046157 -0.001291 -0.013448 -0.012234 0.049832 0.014187 -0.032022 0.001846 0.030177 10.650698 5.930897 0.895898 1.753273 15.172969 2.450692 10.848230 0.014987 112 C 6.003521 3.327110 7.344200 -0.145618 33.514079 0.49514409E+03 0.12093104E+05 9.173554 7.568535 -0.112545 1.932268 0.999035 30.726626 91.695572 0.578065 0.433834 -1.047476 0.002933 0.003411 0.012475 0.013262 0.009894 -0.017252 -0.003903 0.069737 0.022029 -0.039968 -0.001671 0.041639 9.846120 5.890161 -0.198704 1.231868 14.131219 1.040542 9.516979 0.018777 113 O -1.627412 8.149512 14.343382 -0.584914 39.143372 0.54827989E+03 0.13247790E+05 9.113449 7.248537 0.209903 2.116242 0.995917 27.795844 73.297680 0.705400 0.359360 -1.138480 0.014277 -0.041573 0.050258 0.066769 -0.030976 -0.027403 -0.031339 0.064284 0.010291 -0.068392 0.019148 0.049244 10.221216 5.859778 -0.532812 0.690775 14.377976 -4.806563 10.425894 0.066846 114 O -0.476414 7.475861 16.106615 -0.567040 39.783140 0.60450736E+03 0.14952938E+05 9.238766 7.646763 0.170623 2.108079 0.994857 27.863905 74.111469 0.682647 0.362731 -1.136914 -0.018340 -0.012307 -0.036908 0.043012 0.001829 -0.001422 0.011592 0.098872 0.086349 -0.065296 0.029938 0.035358 10.148748 8.072431 1.980646 3.993889 9.824884 3.130551 12.548929 0.083854 115 O 4.447939 -0.692276 13.740035 -0.508539 36.663600 0.53611119E+03 0.12883276E+05 8.815727 7.228926 0.184933 2.121113 0.996732 27.035052 71.133175 0.697285 0.365531 -1.133469 0.045839 0.001202 0.021730 0.050743 -0.037532 -0.001049 0.016435 0.047008 0.064700 -0.057527 0.018807 0.038720 9.904873 8.076363 2.271665 3.874483 8.798788 3.648226 12.839470 0.120137 116 O 5.179491 -1.301521 15.740792 -0.533958 35.109810 0.51424217E+03 0.12223951E+05 8.496099 7.025837 0.353985 2.178480 0.995914 27.027002 70.616634 0.715818 0.359965 -1.138365 0.025813 0.020554 -0.051472 0.061141 -0.032176 -0.011040 -0.025156 0.006050 0.082198 -0.054410 0.015296 0.039114 9.427363 5.874240 1.051019 -0.516311 11.632913 -4.904171 10.774935 0.127000 117 O 1.993192 -0.394550 14.779423 -0.551720 34.793998 0.52970369E+03 0.12671289E+05 8.412395 7.110516 0.460131 2.199314 0.997704 27.396633 71.554189 0.715349 0.357932 -1.141218 0.004021 0.005926 0.046709 0.047255 0.024168 0.004159 -0.006373 0.098400 0.077641 -0.068299 0.025997 0.042302 9.167170 5.991458 -0.645212 -0.591236 7.444002 2.449884 14.066049 0.082628 118 O 2.262364 -1.372069 16.762669 -0.534201 34.243455 0.51736230E+03 0.12314958E+05 8.361482 7.039250 0.234940 2.138069 0.995343 27.110108 70.848934 0.716438 0.359161 -1.139165 -0.047310 0.017723 -0.024428 0.056117 0.002003 0.014971 -0.047451 0.001285 -0.015821 -0.052024 0.004306 0.047718 9.165179 6.589389 -2.224696 0.949908 13.345977 -3.100474 7.560172 0.126563 119 O 2.500985 -0.086502 11.662992 -0.584991 39.196000 0.54911525E+03 0.13273884E+05 9.124114 7.256043 0.206274 2.115128 0.995972 27.808622 73.363202 0.704700 0.359557 -1.138250 0.014162 0.041001 -0.050272 0.066400 0.030868 0.027388 -0.030877 0.064357 0.010582 -0.067999 0.018729 0.049270 10.233863 5.865510 0.532804 -0.691415 14.398638 -4.812901 10.437441 0.066669 120 O 3.651983 0.587149 9.899760 -0.566498 39.761283 0.60402147E+03 0.14938046E+05 9.236222 7.644159 0.166266 2.106939 0.994824 27.853023 74.077497 0.682695 0.362776 -1.136869 -0.018792 0.011672 0.037466 0.043510 -0.001685 0.000764 0.011743 0.100549 0.088725 -0.066528 0.030943 0.035584 10.146429 8.070689 -1.979862 -3.993842 9.821161 3.129998 12.547439 0.083816 121 O 0.319542 8.755286 12.266340 -0.512175 36.791334 0.53844996E+03 0.12954610E+05 8.838423 7.246588 0.167514 2.115279 0.996679 27.082914 71.319475 0.696104 0.365724 -1.133228 0.044114 -0.000731 -0.018724 0.047929 0.037704 0.003408 0.015250 0.046357 0.056819 -0.055579 0.015329 0.040251 9.931290 8.097034 -2.279479 -3.885626 8.822909 3.658843 12.873927 0.120178 122 O 1.051094 9.364531 10.265583 -0.535602 35.159137 0.51514324E+03 0.12250740E+05 8.503756 7.031519 0.355056 2.178174 0.995964 27.048908 70.689543 0.715600 0.359916 -1.138402 0.025589 -0.019465 0.051280 0.060525 0.032701 0.010197 -0.025078 0.007055 0.083783 -0.054807 0.015286 0.039521 9.436500 5.878999 -1.051695 0.516342 11.642486 -4.910124 10.788016 0.126911 123 O -2.135205 8.457560 11.226952 -0.553074 34.831882 0.53042165E+03 0.12692912E+05 8.419249 7.115748 0.460962 2.199578 0.997619 27.410994 71.607030 0.715015 0.357974 -1.141171 0.004686 -0.006143 -0.045192 0.045848 -0.024008 -0.004213 -0.006542 0.098253 0.074686 -0.067707 0.025074 0.042633 9.175343 5.996048 0.646546 0.592204 7.451482 2.452694 14.078499 0.082803 124 O -1.866033 9.435079 9.243706 -0.534370 34.268591 0.51783144E+03 0.12329061E+05 8.366124 7.042768 0.232768 2.137149 0.995252 27.119835 70.885458 0.716201 0.359194 -1.139125 -0.047452 -0.018003 0.024642 0.056419 -0.001666 -0.014491 -0.047795 -0.000742 -0.016085 -0.051752 0.003289 0.048463 9.170776 6.592862 2.226476 -0.950790 13.354236 -3.102712 7.565231 0.126581 125 O 5.755816 1.106523 2.994201 -0.584897 39.142950 0.54827255E+03 0.13247587E+05 9.113465 7.248551 0.209888 2.116239 0.995918 27.795477 73.296976 0.705389 0.359366 -1.138473 -0.014275 0.041581 -0.050257 0.066772 -0.030953 -0.027371 -0.031317 0.064277 0.010310 -0.068348 0.019136 0.049212 10.221235 5.859788 -0.532813 0.690776 14.377996 -4.806574 10.425920 0.066894 126 O 4.604818 1.780174 1.230968 -0.567017 39.782380 0.60449312E+03 0.14952529E+05 9.238761 7.646761 0.170603 2.108074 0.994858 27.863408 74.110495 0.682634 0.362740 -1.136905 0.018345 0.012324 0.036907 0.043019 0.001825 -0.001420 0.011554 0.098790 0.086319 -0.065241 0.029919 0.035322 10.148741 8.072426 1.980638 3.993884 9.824875 3.130542 12.548923 0.083922 127 O -0.319535 9.948311 3.597548 -0.508547 36.663796 0.53611464E+03 0.12883370E+05 8.815716 7.228918 0.184944 2.121115 0.996732 27.035225 71.133488 0.697291 0.365528 -1.133472 -0.045838 -0.001195 -0.021729 0.050742 -0.037533 -0.001052 0.016452 0.047041 0.064705 -0.057542 0.018806 0.038736 9.904860 8.076353 2.271661 3.874478 8.798771 3.648221 12.839457 0.120116 128 O -1.051087 10.557556 1.596791 -0.533966 35.110114 0.51424787E+03 0.12224108E+05 8.496087 7.025829 0.354008 2.178486 0.995914 27.027305 70.617249 0.715826 0.359960 -1.138369 -0.025810 -0.020549 0.051474 0.061140 -0.032189 -0.011057 -0.025176 0.006061 0.082173 -0.054435 0.015313 0.039122 9.427345 5.874232 1.051017 -0.516311 11.632885 -4.904157 10.774918 0.126986 129 O 2.135212 9.650585 2.558160 -0.551710 34.793792 0.52969969E+03 0.12671188E+05 8.412443 7.110553 0.460106 2.199306 0.997705 27.396322 71.553709 0.715336 0.357938 -1.141211 -0.004021 -0.005941 -0.046712 0.047260 0.024149 0.004164 -0.006393 0.098330 0.077598 -0.068255 0.025985 0.042270 9.167226 5.991490 -0.645219 -0.591241 7.444043 2.449900 14.066144 0.082647 130 O 1.866040 10.628104 0.574914 -0.534186 34.243095 0.51735533E+03 0.12314782E+05 8.361563 7.039315 0.234869 2.138050 0.995343 27.109533 70.847994 0.716416 0.359173 -1.139153 0.047307 -0.017733 0.024424 0.056115 0.002003 0.014980 -0.047402 0.001253 -0.015642 -0.051957 0.004264 0.047693 9.165271 6.589453 -2.224724 0.949921 13.346111 -3.100507 7.560249 0.126577 131 O 1.627419 9.342537 5.674591 -0.584976 39.195539 0.54910735E+03 0.13273663E+05 9.124122 7.256051 0.206264 2.115126 0.995972 27.808243 73.362438 0.704690 0.359563 -1.138244 -0.014160 -0.041007 0.050272 0.066403 0.030844 0.027356 -0.030854 0.064349 0.010601 -0.067955 0.018716 0.049239 10.233871 5.865516 0.532803 -0.691416 14.398641 -4.812906 10.437457 0.066707 132 O 0.476421 8.668886 7.437823 -0.566478 39.760598 0.60400876E+03 0.14937679E+05 9.236212 7.644154 0.166253 2.106936 0.994824 27.852583 74.076611 0.682683 0.362783 -1.136861 0.018798 -0.011688 -0.037467 0.043517 -0.001681 0.000759 0.011707 0.100470 0.088697 -0.066475 0.030927 0.035549 10.146417 8.070681 -1.979856 -3.993834 9.821151 3.129986 12.547419 0.083868 133 O 3.808862 0.500749 5.071243 -0.512192 36.791808 0.53845830E+03 0.12954850E+05 8.838450 7.246607 0.167514 2.115277 0.996679 27.083215 71.320188 0.696109 0.365720 -1.133232 -0.044113 0.000723 0.018726 0.047928 0.037705 0.003409 0.015269 0.046394 0.056829 -0.055596 0.015331 0.040266 9.931323 8.097057 -2.279487 -3.885643 8.822932 3.658855 12.873978 0.120125 134 O 3.077310 -0.108496 7.072000 -0.535623 35.159866 0.51515625E+03 0.12251118E+05 8.503822 7.031570 0.355067 2.178173 0.995964 27.049356 70.690747 0.715604 0.359912 -1.138406 -0.025587 0.019458 -0.051282 0.060524 0.032717 0.010217 -0.025098 0.007071 0.083752 -0.054834 0.015309 0.039525 9.436575 5.879042 -1.051710 0.516349 11.642577 -4.910167 10.788107 0.126853 135 O 6.263609 0.798475 6.110631 -0.553069 34.831482 0.53041432E+03 0.12692710E+05 8.419264 7.115761 0.460926 2.199570 0.997619 27.410598 71.606226 0.715004 0.357980 -1.141165 -0.004686 0.006156 0.045192 0.045850 -0.023992 -0.004218 -0.006561 0.098191 0.074646 -0.067668 0.025063 0.042605 9.175361 5.996060 0.646549 0.592205 7.451493 2.452693 14.078529 0.082808 136 O 5.994437 -0.179044 8.093877 -0.534372 34.268271 0.51782557E+03 0.12328917E+05 8.366214 7.042844 0.232662 2.137122 0.995252 27.119265 70.884541 0.716178 0.359206 -1.139113 0.047448 0.018012 -0.024638 0.056416 -0.001664 -0.014498 -0.047753 -0.000773 -0.015924 -0.051692 0.003249 0.048442 9.170876 6.592936 2.226507 -0.950802 13.354379 -3.102742 7.565313 0.126545 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 2.966506 The total net atomic charge of the unit cell is -0.000003 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 8484 The rms potential error without charges in kcal/mol is= 5.49192 The rms potential error with partial charges in kcal/mol is= 0.77845 The RRMSE value at monopole order= 0.14174 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.77474 The RRMSE value at monopole order with cloud penetration is= 0.14107 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.70554 The RRMSE value at dipole order= 0.12847 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.67895 The RRMSE value at dipole order with cloud penetration= 0.12363 ****************************************************** 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.