104 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 5.531300 0.000000 0.000000 }, { 0.000000 13.396000 0.000000 }, { -2.252504 0.000000 20.812462 }] Eu 1.276586 1.770281 20.237414 1.430574 Eu 0.875958 8.468281 10.981279 1.430554 Eu 2.002210 11.625719 0.575048 1.430497 Eu 2.402838 4.927719 9.831183 1.430547 P 4.855586 0.298731 1.802151 1.318270 P -0.450538 6.996731 8.604080 1.318258 P -1.576790 13.097269 19.010311 1.318279 P 3.729334 6.399269 12.208382 1.318265 H 3.860003 13.014214 3.779543 0.160374 H 3.360365 1.050246 3.402838 0.158508 H 3.581099 1.322185 5.860789 0.101287 H 4.308327 13.333039 5.989827 0.106120 H -0.633724 1.306110 7.746398 0.119693 H 0.629400 0.959154 6.884762 0.106179 H 4.732553 3.381150 6.751563 0.106566 H 1.479133 2.747520 5.207278 0.101767 H 0.672296 4.091138 5.113622 0.111901 H 0.039883 2.655087 3.367456 0.119037 H 4.338136 2.949799 4.293611 0.103959 H 0.545045 6.316214 6.626688 0.160394 H 1.044683 7.748246 7.003393 0.158505 H 0.823949 8.020185 4.545442 0.101278 H 0.096721 6.635039 4.416404 0.106127 H 5.038772 8.004110 2.659833 0.119687 H 3.775648 7.657154 3.521469 0.106182 H -0.327505 10.079150 3.654668 0.106558 H 2.925915 9.445520 5.198953 0.101764 H 3.732752 10.789138 5.292609 0.111900 H 4.365165 9.353087 7.038775 0.119039 H 0.066912 9.647799 6.112620 0.103954 H -0.581207 0.381786 17.032919 0.160390 H -0.081569 12.345754 17.409624 0.158510 H -0.302303 12.073815 14.951673 0.101289 H -1.029531 0.062961 14.822635 0.106123 H 3.912520 12.089890 13.066064 0.119691 H 2.649396 12.436846 13.927700 0.106180 H -1.453757 10.014850 14.060899 0.106564 H 1.799663 10.648480 15.605184 0.101766 H 2.606500 9.304862 15.698840 0.111899 H 3.238913 10.740913 17.445006 0.119036 H -1.059340 10.446201 16.518851 0.103962 H 2.733751 7.079786 14.185774 0.160388 H 2.234113 5.647754 13.809069 0.158511 H 2.454847 5.375815 16.267020 0.101286 H 3.182075 6.760961 16.396058 0.106121 H -1.759976 5.391890 18.152629 0.119690 H -0.496852 5.738846 17.290993 0.106177 H 3.606301 3.316850 17.157794 0.106563 H 0.352881 3.950480 15.613509 0.101765 H -0.453956 2.606862 15.519853 0.111901 H -1.086369 4.042913 13.773687 0.119037 H 3.211884 3.748201 14.699842 0.103960 C 4.149111 0.490294 3.469437 -0.445409 C 4.447032 0.884136 5.827489 -0.109295 C -0.213898 1.441410 6.882681 -0.213504 C 0.066345 2.918988 6.695369 -0.117310 C 0.595194 3.140022 5.284284 -0.225918 C -0.327661 2.514429 4.254067 -0.125913 C 0.962119 3.523148 7.771373 0.589153 C 0.255937 7.188294 6.936794 -0.445405 C -0.041984 7.582136 4.578742 -0.109284 C 4.618946 8.139410 3.523550 -0.213506 C 4.338703 9.616988 3.710862 -0.117364 C 3.809854 9.838022 5.121947 -0.225921 C 4.732709 9.212429 6.152164 -0.125902 C 3.442929 10.221148 2.634858 0.589363 C -0.870315 12.905706 17.343025 -0.445412 C -1.168236 12.511864 14.984973 -0.109300 C 3.492694 11.954590 13.929781 -0.213503 C 3.212451 10.477012 14.117093 -0.117335 C 2.683602 10.255978 15.528178 -0.225916 C 3.606457 10.881571 16.558395 -0.125920 C 2.316677 9.872852 13.041089 0.589221 C 3.022859 6.207706 13.875668 -0.445410 C 3.320780 5.813864 16.233720 -0.109297 C -1.340150 5.256590 17.288912 -0.213507 C -1.059907 3.779012 17.101600 -0.117307 C -0.531058 3.557978 15.690515 -0.225913 C -1.453913 4.183571 14.660298 -0.125917 C -0.164133 3.174852 18.177604 0.589121 N -0.496928 1.067661 4.489248 0.073001 N -0.629324 7.765661 5.916983 0.072975 N -1.755576 12.328339 16.323214 0.073036 N -1.623180 5.630339 14.895479 0.073020 O 3.678155 13.158891 0.946967 -0.807985 O 5.188395 1.634312 1.190473 -0.771272 O 0.498090 12.767728 1.873122 -0.740591 O 0.666048 3.300774 8.999309 -0.588399 O 1.940265 4.239834 7.488324 -0.560941 O 0.726893 6.460891 9.459264 -0.807932 O -0.783347 8.332312 9.215758 -0.771253 O 3.906958 6.069728 8.533109 -0.740541 O 3.739000 9.998774 1.406922 -0.588337 O 2.464783 10.937834 2.917907 -0.560849 O -0.399359 0.237109 19.865495 -0.807957 O -1.909599 11.761688 19.621989 -0.771277 O 2.780706 0.628272 18.939340 -0.740564 O 2.612748 10.095226 11.813153 -0.588382 O 1.338531 9.156166 13.324138 -0.560921 O 2.551903 6.935109 11.353198 -0.807955 O 4.062143 5.063688 11.596704 -0.771257 O -0.628162 7.326272 12.279353 -0.740567 O -0.460204 3.397226 19.405540 -0.588355 O 0.814013 2.458166 17.894555 -0.560921 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 Eu 1.276586 1.770281 20.237414 1.430574 176.988654 0.48500595E+04 0.18844029E+06 22.057035 19.877384 0.423129 1.852411 0.998221 90.555774 240.916514 0.516032 0.305494 -1.271621 0.010044 -0.074720 -0.025256 0.079510 0.095092 -0.110827 0.078252 -0.037832 -0.098490 -0.194214 0.079073 0.115142 24.594412 27.993387 -3.677587 7.066251 19.520166 -6.170731 26.269683 0.019114 2 Eu 0.875958 8.468281 10.981279 1.430554 176.995667 0.48502914E+04 0.18845171E+06 22.057667 19.877906 0.423146 1.852406 0.998221 90.557291 240.922741 0.516023 0.305495 -1.271618 -0.010038 -0.074712 0.025254 0.079501 -0.095104 -0.110840 -0.078277 -0.037831 -0.098490 -0.194247 0.079096 0.115151 24.595164 27.994407 3.677704 7.066557 19.520547 6.170795 26.270538 0.019133 3 Eu 2.002210 11.625719 0.575048 1.430497 177.009760 0.48507623E+04 0.18847492E+06 22.058957 19.878978 0.423122 1.852380 0.998222 90.560281 240.935262 0.516004 0.305499 -1.271613 -0.010055 0.074747 0.025198 0.079518 0.095108 -0.110871 0.078313 -0.037832 -0.098505 -0.194295 0.079139 0.115156 24.596717 27.996406 -3.678026 7.067094 19.521743 -6.171265 26.272003 0.019112 4 Eu 2.402838 4.927719 9.831183 1.430547 176.991843 0.48501660E+04 0.18844554E+06 22.057331 19.877631 0.423170 1.852418 0.998221 90.556486 240.919450 0.516028 0.305495 -1.271620 0.010026 0.074698 -0.025280 0.079494 -0.095106 -0.110830 -0.078266 -0.037828 -0.098489 -0.194233 0.079080 0.115153 24.594761 27.993815 3.677629 7.066378 19.520359 6.170728 26.270109 0.019286 5 P 4.855586 0.298731 1.802151 1.318270 65.915845 0.11966391E+04 0.35780906E+05 13.315499 11.049426 0.245062 1.870036 0.999677 48.818670 151.869478 0.535390 0.382602 -1.100814 0.037277 -0.031671 -0.058814 0.076496 0.056743 -0.003925 0.018667 0.008905 -0.021913 -0.058576 -0.003425 0.062001 15.088365 16.337204 -1.374790 1.153394 11.546859 0.793214 17.381031 0.002153 6 P -0.450538 6.996731 8.604080 1.318258 65.916371 0.11966563E+04 0.35781479E+05 13.315474 11.049430 0.245121 1.870056 0.999677 48.818465 151.868001 0.535397 0.382597 -1.100820 -0.037269 -0.031680 0.058807 0.076491 -0.056758 -0.003928 -0.018656 0.008866 -0.021957 -0.058578 -0.003441 0.062018 15.088326 16.336979 1.374751 1.153398 11.546813 -0.793264 17.381186 0.002125 7 P -1.576790 13.097269 19.010311 1.318279 65.915284 0.11966339E+04 0.35780623E+05 13.315318 11.049322 0.245160 1.870069 0.999677 48.817757 151.865141 0.535400 0.382597 -1.100821 -0.037269 0.031679 0.058800 0.076485 0.056752 -0.003925 0.018653 0.008874 -0.021888 -0.058579 -0.003424 0.062002 15.088127 16.336818 -1.374728 1.153436 11.546689 0.793146 17.380875 0.002144 8 P 3.729334 6.399269 12.208382 1.318265 65.916341 0.11966544E+04 0.35781425E+05 13.315491 11.049439 0.245107 1.870049 0.999677 48.818550 151.868519 0.535395 0.382598 -1.100819 0.037271 0.031678 -0.058809 0.076492 -0.056750 -0.003926 -0.018659 0.008882 -0.021937 -0.058575 -0.003435 0.062010 15.088342 16.337070 1.374761 1.153399 11.546816 -0.793232 17.381139 0.002143 9 H 3.860003 13.014214 3.779543 0.160374 0.929061 0.70133154E+01 0.67897346E+02 1.695565 1.641472 -1.297655 2.289070 0.993770 3.630234 10.736937 0.439139 1.440704 -0.675314 -0.006904 -0.024129 0.008793 0.026593 -0.004021 0.007101 -0.002344 -0.003877 -0.010260 -0.009144 -0.000110 0.009254 1.732074 1.430545 0.224657 0.000919 2.270424 -0.057577 1.495253 -0.000544 10 H 3.360365 1.050246 3.402838 0.158508 0.951327 0.75323090E+01 0.73566904E+02 1.668020 1.659509 -1.065071 2.392867 0.996794 3.492617 10.073588 0.457393 1.371078 -0.689939 -0.021888 0.011890 -0.000856 0.024924 -0.003367 0.008674 0.001013 -0.000224 -0.017857 -0.011747 0.002603 0.009144 1.675569 1.886371 -0.248230 0.098208 1.642864 0.054709 1.497472 0.015663 11 H 3.581099 1.322185 5.860789 0.101287 1.005527 0.77918348E+01 0.76039625E+02 1.661541 1.630699 -0.840156 2.465132 0.998106 3.576179 10.002417 0.490418 1.279792 -0.708473 -0.020728 0.016760 0.007494 0.027689 -0.003926 -0.002494 0.000451 0.005689 0.018861 -0.008030 0.000668 0.007362 1.676665 2.111526 -0.292855 -0.034493 1.529008 0.062181 1.389462 0.013190 12 H 4.308327 13.333039 5.989827 0.106120 1.006233 0.72367634E+01 0.67937043E+02 1.543289 1.479179 -0.634136 2.564224 0.999927 3.167313 8.131424 0.575460 1.133779 -0.745229 0.003147 -0.031616 0.011600 0.033823 -0.002795 -0.002842 -0.003325 -0.015186 0.012686 -0.010980 0.002736 0.008244 1.577269 1.262457 0.142589 0.019164 2.173667 -0.049378 1.295683 0.000827 13 H -0.633724 1.306110 7.746398 0.119693 1.129846 0.86680861E+01 0.85063287E+02 1.668086 1.623680 -0.765732 2.507751 0.999183 3.248999 8.506470 0.547241 1.140536 -0.744703 -0.015823 0.001265 0.024034 0.028803 0.003780 -0.006180 -0.001699 0.000783 0.001956 -0.006369 -0.001856 0.008225 1.671474 1.518819 0.077653 -0.277638 1.440841 -0.055698 2.054761 -0.000086 14 H 0.629400 0.959154 6.884762 0.106179 1.148275 0.90989331E+01 0.90690886E+02 1.705997 1.678232 -0.738556 2.513792 0.999285 3.383018 9.026925 0.529405 1.160767 -0.738901 0.021860 -0.009244 -0.002962 0.023918 -0.000781 0.004288 0.000408 0.000424 -0.031182 -0.011504 0.004758 0.006745 1.706873 2.053670 -0.315516 0.024448 1.660390 0.011301 1.406559 0.000696 15 H 4.732553 3.381150 6.751563 0.106566 1.001796 0.79378359E+01 0.78189371E+02 1.685752 1.668951 -0.938660 2.425900 0.996240 3.669686 10.470502 0.472546 1.315880 -0.700284 -0.032145 0.014379 -0.001700 0.035256 -0.004477 -0.002867 -0.004161 -0.007881 -0.004874 -0.008206 0.000558 0.007649 1.700141 1.964872 -0.258217 -0.068742 1.679302 0.141775 1.456248 0.000185 16 H 1.479133 2.747520 5.207278 0.101767 1.076834 0.83106903E+01 0.82545421E+02 1.742977 1.684930 -1.067974 2.353729 0.995047 3.738188 10.600308 0.481385 1.281026 -0.707232 0.017676 -0.012083 0.000205 0.021412 -0.005062 -0.001787 -0.002286 0.010872 0.016660 -0.010682 0.004275 0.006407 1.775599 2.330714 -0.329901 -0.074467 1.570361 0.092376 1.425722 0.001031 17 H 0.672296 4.091138 5.113622 0.111901 1.050103 0.77595052E+01 0.74721753E+02 1.633597 1.567207 -0.771192 2.498967 0.998872 3.361147 8.971198 0.535850 1.186999 -0.730855 -0.002271 0.026065 -0.001666 0.026217 -0.001031 -0.002080 -0.000761 -0.011281 0.004187 -0.006981 0.001847 0.005134 1.671655 1.348612 0.066645 0.015209 2.322774 -0.019642 1.343578 -0.000316 18 H 0.039883 2.655087 3.367456 0.119037 1.082463 0.81357660E+01 0.79289916E+02 1.668418 1.607839 -0.895413 2.449329 0.998336 3.366981 9.045246 0.527434 1.191566 -0.730044 0.020104 0.008152 -0.029863 0.036911 0.004675 -0.009260 -0.004243 -0.007277 -0.011287 -0.012074 -0.000298 0.012372 1.686128 1.477082 0.064647 -0.258010 1.395666 0.055662 2.185635 0.001498 19 H 4.338136 2.949799 4.293611 0.103959 1.097561 0.88065589E+01 0.87442383E+02 1.680523 1.671865 -0.719369 2.521051 0.999371 3.417701 9.232302 0.518278 1.190221 -0.731101 -0.020077 0.017020 0.004978 0.026787 -0.001426 0.001189 0.000062 -0.006184 -0.023800 -0.008095 0.000721 0.007374 1.678836 2.012120 -0.238291 -0.027186 1.606915 0.071854 1.417474 0.013974 20 H 0.545045 6.316214 6.626688 0.160394 0.928964 0.70123792E+01 0.67886029E+02 1.695455 1.641371 -1.297573 2.289128 0.993771 3.629989 10.736041 0.439149 1.440719 -0.675313 0.006905 -0.024133 -0.008792 0.026597 0.004021 0.007101 0.002343 -0.003879 -0.010256 -0.009143 -0.000109 0.009252 1.731959 1.430461 -0.224630 0.000919 2.270254 0.057572 1.495163 -0.000545 21 H 1.044683 7.748246 7.003393 0.158505 0.951352 0.75325529E+01 0.73569792E+02 1.668037 1.659525 -1.065059 2.392864 0.996794 3.492669 10.073733 0.457396 1.371061 -0.689942 0.021886 0.011888 0.000856 0.024921 0.003366 0.008674 -0.001013 -0.000225 -0.017857 -0.011747 0.002604 0.009143 1.675585 1.886394 0.248230 0.098210 1.642874 -0.054712 1.497489 0.015658 22 H 0.823949 8.020185 4.545442 0.101278 1.005570 0.77922718E+01 0.76044974E+02 1.661587 1.630742 -0.840175 2.465114 0.998106 3.576290 10.002806 0.490413 1.279788 -0.708473 0.020726 0.016757 -0.007490 0.027685 0.003924 -0.002492 -0.000450 0.005689 0.018859 -0.008029 0.000668 0.007360 1.676713 2.111596 0.292865 -0.034494 1.529046 -0.062183 1.389497 0.013187 23 H 0.096721 6.635039 4.416404 0.106127 1.006206 0.72365175E+01 0.67934189E+02 1.543267 1.479158 -0.634142 2.564228 0.999927 3.167262 8.131273 0.575462 1.133785 -0.745228 -0.003146 -0.031618 -0.011598 0.033825 0.002795 -0.002841 0.003325 -0.015185 0.012684 -0.010979 0.002736 0.008244 1.577246 1.262440 -0.142584 0.019164 2.173633 0.049377 1.295665 0.000828 24 H 5.038772 8.004110 2.659833 0.119687 1.129883 0.86684885E+01 0.85068450E+02 1.668143 1.623733 -0.765714 2.507756 0.999183 3.249073 8.506799 0.547222 1.140557 -0.744697 0.015823 0.001261 -0.024033 0.028802 -0.003780 -0.006180 0.001699 0.000779 0.001956 -0.006371 -0.001855 0.008225 1.671531 1.518869 -0.077658 -0.277652 1.440888 0.055703 2.054835 -0.000075 25 H 3.775648 7.657154 3.521469 0.106182 1.148275 0.90989617E+01 0.90691475E+02 1.706016 1.678251 -0.738561 2.513793 0.999285 3.383032 9.027053 0.529393 1.160789 -0.738896 -0.021860 -0.009248 0.002964 0.023920 0.000782 0.004286 -0.000407 0.000420 -0.031186 -0.011504 0.004759 0.006745 1.706893 2.053695 0.315522 0.024446 1.660411 -0.011301 1.406573 0.000698 26 H -0.327505 10.079150 3.654668 0.106558 1.001849 0.79384364E+01 0.78197067E+02 1.685832 1.669031 -0.938803 2.425828 0.996238 3.669884 10.471318 0.472526 1.315907 -0.700278 0.032143 0.014378 0.001704 0.035254 0.004477 -0.002865 0.004162 -0.007884 -0.004872 -0.008206 0.000555 0.007651 1.700223 1.964966 0.258227 -0.068746 1.679385 -0.141786 1.456319 0.000182 27 H 2.925915 9.445520 5.198953 0.101764 1.076866 0.83110210E+01 0.82549667E+02 1.743021 1.684971 -1.068038 2.353696 0.995047 3.738283 10.600698 0.481375 1.281037 -0.707230 -0.017675 -0.012085 -0.000200 0.021412 0.005062 -0.001789 0.002287 0.010869 0.016661 -0.010683 0.004273 0.006409 1.775646 2.330784 0.329914 -0.074471 1.570399 -0.092380 1.425756 0.001029 28 H 3.732752 10.789138 5.292609 0.111900 1.050113 0.77596174E+01 0.74723238E+02 1.633619 1.567228 -0.771197 2.498963 0.998871 3.361183 8.971371 0.535840 1.187013 -0.730851 0.002273 0.026066 0.001670 0.026218 0.001031 -0.002082 0.000762 -0.011280 0.004188 -0.006981 0.001848 0.005133 1.671677 1.348629 -0.066645 0.015209 2.322807 0.019643 1.343595 -0.000315 29 H 4.365165 9.353087 7.038775 0.119039 1.082456 0.81356961E+01 0.79289082E+02 1.668412 1.607834 -0.895403 2.449335 0.998336 3.366972 9.045220 0.527435 1.191568 -0.730043 -0.020104 0.008152 0.029864 0.036912 -0.004676 -0.009260 0.004243 -0.007277 -0.011287 -0.012074 -0.000298 0.012372 1.686123 1.477078 -0.064646 -0.258009 1.395660 -0.055663 2.185631 0.001492 30 H 0.066912 9.647799 6.112620 0.103954 1.097585 0.88068055E+01 0.87445435E+02 1.680545 1.671886 -0.719366 2.521047 0.999371 3.417754 9.232474 0.518276 1.190217 -0.731101 0.020076 0.017018 -0.004977 0.026785 0.001425 0.001189 -0.000062 -0.006184 -0.023799 -0.008095 0.000721 0.007374 1.678858 2.012149 0.238294 -0.027185 1.606932 -0.071856 1.417492 0.013970 31 H -0.581207 0.381786 17.032919 0.160390 0.928963 0.70123445E+01 0.67885432E+02 1.695437 1.641353 -1.297519 2.289150 0.993772 3.629941 10.735787 0.439158 1.440696 -0.675317 0.006906 0.024132 -0.008791 0.026596 -0.004020 0.007100 -0.002344 -0.003875 -0.010264 -0.009142 -0.000109 0.009252 1.731939 1.430445 0.224628 0.000917 2.270225 -0.057577 1.495147 -0.000545 32 H -0.081569 12.345754 17.409624 0.158510 0.951291 0.75319395E+01 0.73562432E+02 1.667987 1.659476 -1.065081 2.392872 0.996794 3.492520 10.073267 0.457394 1.371092 -0.689936 0.021891 -0.011886 0.000855 0.024924 -0.003367 0.008672 0.001012 -0.000221 -0.017863 -0.011746 0.002602 0.009144 1.675534 1.886334 -0.248223 0.098204 1.642826 0.054708 1.497443 0.015663 33 H -0.302303 12.073815 14.951673 0.101289 1.005512 0.77916859E+01 0.76037820E+02 1.661529 1.630687 -0.840198 2.465120 0.998106 3.576127 10.002253 0.490418 1.279797 -0.708472 0.020728 -0.016758 -0.007495 0.027689 -0.003925 -0.002493 0.000452 0.005692 0.018857 -0.008030 0.000669 0.007361 1.676653 2.111512 -0.292852 -0.034492 1.528996 0.062180 1.389452 0.013190 34 H -1.029531 0.062961 14.822635 0.106123 1.006213 0.72365514E+01 0.67934339E+02 1.543249 1.479141 -0.634136 2.564225 0.999928 3.167253 8.131143 0.575479 1.133754 -0.745236 -0.003148 0.031615 -0.011599 0.033823 -0.002795 -0.002842 -0.003324 -0.015184 0.012683 -0.010979 0.002736 0.008243 1.577227 1.262426 0.142582 0.019163 2.173604 -0.049378 1.295651 0.000827 35 H 3.912520 12.089890 13.066064 0.119691 1.129851 0.86681379E+01 0.85063905E+02 1.668091 1.623684 -0.765706 2.507763 0.999183 3.249001 8.506475 0.547240 1.140535 -0.744703 0.015822 -0.001265 -0.024034 0.028802 0.003780 -0.006179 -0.001698 0.000781 0.001960 -0.006370 -0.001854 0.008224 1.671479 1.518822 0.077654 -0.277640 1.440845 -0.055701 2.054769 -0.000085 36 H 2.649396 12.436846 13.927700 0.106180 1.148241 0.90985606E+01 0.90686113E+02 1.705954 1.678191 -0.738519 2.513811 0.999285 3.382949 9.026645 0.529415 1.160758 -0.738904 -0.021860 0.009245 0.002964 0.023919 -0.000782 0.004286 0.000409 0.000423 -0.031176 -0.011501 0.004757 0.006744 1.706830 2.053614 -0.315506 0.024445 1.660349 0.011301 1.406527 0.000696 37 H -1.453757 10.014850 14.060899 0.106564 1.001812 0.79380129E+01 0.78191600E+02 1.685773 1.668972 -0.938692 2.425883 0.996239 3.669736 10.470699 0.472542 1.315884 -0.700283 0.032145 -0.014378 0.001702 0.035255 -0.004477 -0.002866 -0.004162 -0.007881 -0.004873 -0.008207 0.000557 0.007650 1.700161 1.964896 -0.258219 -0.068743 1.679321 0.141777 1.456267 0.000185 38 H 1.799663 10.648480 15.605184 0.101766 1.076808 0.83104143E+01 0.82541860E+02 1.742940 1.684896 -1.067910 2.353760 0.995048 3.738105 10.599964 0.481393 1.281017 -0.707235 -0.017676 0.012084 -0.000204 0.021413 -0.005062 -0.001787 -0.002285 0.010868 0.016654 -0.010679 0.004274 0.006406 1.775561 2.330657 -0.329893 -0.074465 1.570331 0.092373 1.425696 0.001030 39 H 2.606500 9.304862 15.698840 0.111899 1.050111 0.77595797E+01 0.74722607E+02 1.633601 1.567212 -0.771190 2.498966 0.998872 3.361154 8.971208 0.535851 1.186994 -0.730856 0.002271 -0.026065 0.001666 0.026217 -0.001031 -0.002080 -0.000761 -0.011280 0.004186 -0.006980 0.001847 0.005133 1.671657 1.348614 0.066646 0.015208 2.322777 -0.019644 1.343582 -0.000316 40 H 3.238913 10.740913 17.445006 0.119036 1.082467 0.81357720E+01 0.79289813E+02 1.668406 1.607827 -0.895406 2.449328 0.998336 3.366970 9.045142 0.527444 1.191546 -0.730048 -0.020104 -0.008151 0.029861 0.036909 0.004675 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3.492596 10.073492 0.457397 1.371071 -0.689940 -0.021888 -0.011889 -0.000856 0.024923 0.003367 0.008674 -0.001013 -0.000224 -0.017857 -0.011747 0.002603 0.009143 1.675558 1.886359 0.248225 0.098206 1.642849 -0.054710 1.497465 0.015661 44 H 2.454847 5.375815 16.267020 0.101286 1.005532 0.77918832E+01 0.76040208E+02 1.661545 1.630703 -0.840163 2.465129 0.998106 3.576188 10.002446 0.490418 1.279790 -0.708473 -0.020728 -0.016759 0.007494 0.027689 0.003925 -0.002494 -0.000451 0.005689 0.018859 -0.008030 0.000668 0.007362 1.676670 2.111532 0.292855 -0.034493 1.529012 -0.062181 1.389466 0.013188 45 H 3.182075 6.760961 16.396058 0.106121 1.006233 0.72367642E+01 0.67937093E+02 1.543294 1.479183 -0.634149 2.564220 0.999927 3.167309 8.131432 0.575457 1.133785 -0.745228 0.003146 0.031616 0.011599 0.033823 0.002795 -0.002842 0.003325 -0.015185 0.012684 -0.010980 0.002736 0.008243 1.577273 1.262460 -0.142589 0.019164 2.173671 0.049379 1.295688 0.000827 46 H -1.759976 5.391890 18.152629 0.119690 1.129818 0.86678266E+01 0.85060245E+02 1.668076 1.623670 -0.765645 2.507796 0.999183 3.248951 8.506366 0.547234 1.140556 -0.744698 -0.015822 -0.001267 0.024035 0.028803 -0.003780 -0.006179 0.001694 0.000780 0.001965 -0.006371 -0.001851 0.008222 1.671464 1.518811 -0.077652 -0.277637 1.440832 0.055697 2.054751 -0.000081 47 H -0.496852 5.738846 17.290993 0.106177 1.148289 0.90990741E+01 0.90692684E+02 1.706014 1.678248 -0.738571 2.513784 0.999285 3.383038 9.027011 0.529401 1.160771 -0.738900 0.021860 0.009244 -0.002962 0.023918 0.000781 0.004287 -0.000409 0.000424 -0.031183 -0.011503 0.004758 0.006745 1.706891 2.053694 0.315522 0.024449 1.660406 -0.011301 1.406572 0.000695 48 H 3.606301 3.316850 17.157794 0.106563 1.001802 0.79378805E+01 0.78189825E+02 1.685750 1.668949 -0.938636 2.425908 0.996240 3.669679 10.470441 0.472550 1.315870 -0.700286 -0.032145 -0.014379 -0.001701 0.035256 0.004478 -0.002866 0.004162 -0.007881 -0.004872 -0.008207 0.000557 0.007650 1.700139 1.964871 0.258219 -0.068743 1.679299 -0.141775 1.456246 0.000182 49 H 0.352881 3.950480 15.613509 0.101765 1.076823 0.83105763E+01 0.82543918E+02 1.742960 1.684914 -1.067935 2.353747 0.995048 3.738149 10.600137 0.481390 1.281019 -0.707234 0.017677 0.012082 0.000205 0.021412 0.005061 -0.001786 0.002285 0.010871 0.016658 -0.010681 0.004274 0.006406 1.775581 2.330688 0.329896 -0.074466 1.570345 -0.092374 1.425710 0.001028 50 H -0.453956 2.606862 15.519853 0.111901 1.050085 0.77593249E+01 0.74719481E+02 1.633570 1.567183 -0.771147 2.498989 0.998872 3.361098 8.970995 0.535857 1.186990 -0.730857 -0.002270 -0.026065 -0.001665 0.026217 0.001030 -0.002079 0.000760 -0.011279 0.004187 -0.006978 0.001846 0.005132 1.671625 1.348592 -0.066644 0.015208 2.322725 0.019642 1.343559 -0.000316 51 H -1.086369 4.042913 13.773687 0.119037 1.082459 0.81357188E+01 0.79289290E+02 1.668410 1.607831 -0.895412 2.449330 0.998336 3.366967 9.045180 0.527438 1.191561 -0.730045 0.020104 -0.008153 -0.029863 0.036911 -0.004675 -0.009260 0.004244 -0.007277 -0.011286 -0.012074 -0.000298 0.012372 1.686120 1.477075 -0.064646 -0.258007 1.395659 -0.055662 2.185626 0.001494 52 H 3.211884 3.748201 14.699842 0.103960 1.097555 0.88064854E+01 0.87441378E+02 1.680510 1.671852 -0.719369 2.521051 0.999371 3.417682 9.232204 0.518284 1.190212 -0.731103 -0.020077 -0.017021 0.004977 0.026787 0.001426 0.001189 -0.000062 -0.006184 -0.023799 -0.008095 0.000720 0.007374 1.678822 2.012101 0.238286 -0.027185 1.606900 -0.071853 1.417466 0.013973 53 C 4.149111 0.490294 3.469437 -0.445409 35.225293 0.57072839E+03 0.14395202E+05 9.411627 7.925458 -0.423336 1.830567 0.996478 33.424838 100.272610 0.588393 0.412715 -1.064155 0.025241 0.023202 0.083428 0.090198 0.022843 0.049878 0.009486 -0.018969 -0.129222 -0.072618 0.011288 0.061330 10.767745 7.955754 1.365484 1.112510 9.959319 4.151177 14.388161 0.028772 54 C 4.447032 0.884136 5.827489 -0.109295 23.986248 0.37085443E+03 0.83866222E+04 7.240761 6.378973 0.019320 2.011269 0.999354 27.577777 77.985877 0.658254 0.411462 -1.066432 0.067712 0.039300 0.003322 0.078361 0.015900 -0.003518 -0.006817 -0.049871 0.111740 -0.048222 0.008949 0.039273 7.796136 6.718683 1.272789 1.118305 7.536530 1.528637 9.133196 0.013043 55 C -0.213898 1.441410 6.882681 -0.213504 25.537854 0.40417407E+03 0.93750727E+04 7.611219 6.704888 -0.119007 1.947454 0.999187 29.477745 85.497680 0.633073 0.417105 -1.058700 -0.032466 0.050877 -0.069475 0.092029 0.025906 0.006692 -0.003252 -0.030616 -0.043437 -0.027189 -0.010146 0.037335 8.221503 7.143334 1.682921 1.394711 9.179144 1.706631 8.342031 0.002784 56 C 0.066345 2.918988 6.695369 -0.117310 29.940256 0.45814210E+03 0.10937241E+05 8.601716 7.230782 -0.331361 1.911645 0.997140 28.433418 82.970821 0.599511 0.427958 -1.054606 0.006977 -0.063010 -0.055070 0.083975 0.005236 -0.022919 -0.017906 -0.041845 0.027610 -0.037140 0.000129 0.037011 9.865119 7.919145 2.375148 1.712131 10.763508 3.612616 10.912705 0.002377 57 C 0.595194 3.140022 5.284284 -0.225918 27.029819 0.43734599E+03 0.10341919E+05 7.906618 6.967268 -0.126898 1.936528 0.999421 30.115278 88.063687 0.622299 0.416228 -1.059731 -0.074298 -0.043097 0.019280 0.088030 0.007402 0.002610 -0.007349 -0.010361 0.120292 -0.029562 -0.011542 0.041103 8.580929 7.818830 1.373865 1.066331 8.362206 2.215538 9.561751 0.007180 58 C -0.327661 2.514429 4.254067 -0.125913 24.444540 0.38484906E+03 0.88175790E+04 7.461560 6.589186 -0.203520 1.940316 0.998175 28.298622 81.556966 0.631892 0.423062 -1.055020 0.036877 -0.023350 0.063683 0.077205 0.031570 -0.000136 -0.002879 -0.058946 0.011244 -0.045085 0.003577 0.041508 8.125003 6.996034 1.871763 1.339941 8.501659 2.298203 8.877316 0.010324 59 C 0.962119 3.523148 7.771373 0.589153 22.331790 0.26444838E+03 0.55443608E+04 7.364882 5.790967 -0.077908 2.033074 0.999343 22.403155 62.788654 0.614332 0.475546 -1.019471 0.016394 0.019762 0.029443 0.039066 -0.076412 -0.014983 -0.001550 -0.064528 -0.166073 -0.068792 -0.042127 0.110919 8.480383 8.130293 3.355825 1.753097 7.351756 2.428041 9.959100 -0.004031 60 C 0.255937 7.188294 6.936794 -0.445405 35.225351 0.57072789E+03 0.14395179E+05 9.411645 7.925462 -0.423336 1.830570 0.996478 33.424697 100.271977 0.588392 0.412716 -1.064155 -0.025241 0.023198 -0.083429 0.090198 -0.022847 0.049880 -0.009494 -0.018981 -0.129214 -0.072619 0.011282 0.061337 10.767794 7.955774 -1.365472 1.112560 9.959275 -4.151249 14.388333 0.028758 61 C -0.041984 7.582136 4.578742 -0.109284 23.986161 0.37085188E+03 0.83865556E+04 7.240758 6.378957 0.019303 2.011265 0.999354 27.577740 77.985908 0.658253 0.411462 -1.066431 -0.067713 0.039297 -0.003318 0.078360 -0.015903 -0.003508 0.006817 -0.049871 0.111732 -0.048222 0.008954 0.039269 7.796150 6.718715 -1.272791 1.118324 7.536529 -1.528654 9.133206 0.013037 62 C 4.618946 8.139410 3.523550 -0.213506 25.538107 0.40417869E+03 0.93752303E+04 7.611315 6.704955 -0.119071 1.947431 0.999186 29.478133 85.499744 0.633064 0.417109 -1.058695 0.032466 0.050869 0.069478 0.092026 -0.025905 0.006685 0.003259 -0.030640 -0.043441 -0.027190 -0.010150 0.037340 8.221623 7.143432 -1.682964 1.394734 9.179296 -1.706656 8.342140 0.002782 63 C 4.338703 9.616988 3.710862 -0.117364 29.942734 0.45818552E+03 0.10938611E+05 8.602344 7.231241 -0.331569 1.911551 0.997141 28.435455 82.979846 0.599473 0.427972 -1.054591 -0.006979 -0.063008 0.055066 0.083970 -0.005235 -0.022911 0.017903 -0.041848 0.027635 -0.037136 0.000130 0.037006 9.865915 7.919731 -2.375440 1.712349 10.764371 -3.613034 10.913643 0.002445 64 C 3.809854 9.838022 5.121947 -0.225921 27.030092 0.43735116E+03 0.10342095E+05 7.906711 6.967335 -0.126958 1.936507 0.999420 30.115690 88.065775 0.622291 0.416231 -1.059727 0.074303 -0.043100 -0.019270 0.088033 -0.007396 0.002598 0.007357 -0.010370 0.120293 -0.029558 -0.011547 0.041105 8.581042 7.818944 -1.373872 1.066341 8.362261 -2.215575 9.561920 0.007173 65 C 4.732709 9.212429 6.152164 -0.125902 24.444462 0.38484708E+03 0.88175283E+04 7.461559 6.589178 -0.203534 1.940312 0.998175 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14.984973 -0.109300 23.985546 0.37084052E+03 0.83862085E+04 7.240574 6.378821 0.019401 2.011308 0.999354 27.577017 77.982647 0.658268 0.411457 -1.066437 -0.067718 -0.039298 -0.003324 0.078365 0.015893 -0.003525 -0.006811 -0.049845 0.111723 -0.048205 0.008940 0.039265 7.795929 6.718522 1.272727 1.118259 7.536332 1.528562 9.132933 0.013043 69 C 3.492694 11.954590 13.929781 -0.213503 25.537549 0.40416848E+03 0.93748985E+04 7.611128 6.704820 -0.118940 1.947478 0.999187 29.477439 85.496229 0.633080 0.417103 -1.058703 0.032465 -0.050875 0.069479 0.092030 0.025903 0.006686 -0.003245 -0.030625 -0.043416 -0.027182 -0.010149 0.037331 8.221392 7.143233 1.682883 1.394663 9.179015 1.706571 8.341926 0.002785 70 C 3.212451 10.477012 14.117093 -0.117335 29.941027 0.45815654E+03 0.10937682E+05 8.601879 7.230912 -0.331384 1.911629 0.997140 28.433975 82.973048 0.599503 0.427960 -1.054604 -0.006977 0.063011 0.055070 0.083975 0.005237 -0.022920 -0.017905 -0.041846 0.027627 -0.037142 0.000130 0.037012 9.865311 7.919295 2.375207 1.712187 10.763660 3.612685 10.912979 0.002393 71 C 2.683602 10.255978 15.528178 -0.225916 27.029495 0.43733956E+03 0.10341718E+05 7.906531 6.967201 -0.126835 1.936550 0.999421 30.114976 88.062294 0.622305 0.416226 -1.059734 0.074299 0.043102 -0.019278 0.088033 0.007400 0.002610 -0.007344 -0.010372 0.120280 -0.029561 -0.011537 0.041098 8.580826 7.818714 1.373818 1.066299 8.362060 2.215479 9.561704 0.007178 72 C 3.606457 10.881571 16.558395 -0.125920 24.443928 0.38483673E+03 0.88172077E+04 7.461388 6.589048 -0.203444 1.940350 0.998175 28.297963 81.554105 0.631905 0.423058 -1.055025 -0.036885 0.023347 -0.063686 0.077210 0.031554 -0.000132 -0.002877 -0.058945 0.011216 -0.045069 0.003568 0.041500 8.124804 6.995869 1.871661 1.339885 8.501364 2.298113 8.877178 0.010322 73 C 2.316677 9.872852 13.041089 0.589221 22.331738 0.26444781E+03 0.55443368E+04 7.364780 5.790891 -0.077873 2.033086 0.999343 22.403193 62.788353 0.614348 0.475535 -1.019479 -0.016387 -0.019760 -0.029438 0.039059 -0.076387 -0.014990 -0.001554 -0.064515 -0.166033 -0.068783 -0.042103 0.110886 8.480258 8.130191 3.355758 1.753062 7.351612 2.427969 9.958970 -0.004154 74 C 3.022859 6.207706 13.875668 -0.445410 35.225226 0.57072775E+03 0.14395166E+05 9.411610 7.925455 -0.423328 1.830574 0.996478 33.424589 100.271447 0.588393 0.412715 -1.064156 0.025240 -0.023199 0.083428 0.090197 -0.022845 0.049881 -0.009492 -0.018969 -0.129222 -0.072620 0.011284 0.061336 10.767729 7.955732 -1.365451 1.112514 9.959205 -4.151169 14.388250 0.028769 75 C 3.320780 5.813864 16.233720 -0.109297 23.986318 0.37085572E+03 0.83866591E+04 7.240783 6.378990 0.019312 2.011267 0.999354 27.577804 77.986007 0.658252 0.411462 -1.066432 0.067713 -0.039299 0.003321 0.078361 -0.015901 -0.003518 0.006815 -0.049867 0.111738 -0.048221 0.008949 0.039271 7.796165 6.718706 -1.272787 1.118313 7.536529 -1.528625 9.133259 0.013042 76 C -1.340150 5.256590 17.288912 -0.213507 25.537669 0.40417072E+03 0.93749718E+04 7.611172 6.704851 -0.118957 1.947472 0.999187 29.477575 85.496976 0.633077 0.417104 -1.058701 -0.032466 -0.050879 -0.069473 0.092028 -0.025904 0.006691 0.003243 -0.030624 -0.043415 -0.027185 -0.010146 0.037332 8.221446 7.143299 -1.682882 1.394702 9.179044 -1.706604 8.341995 0.002782 77 C -1.059907 3.779012 17.101600 -0.117307 29.939786 0.45813400E+03 0.10936987E+05 8.601603 7.230702 -0.331299 1.911669 0.997140 28.433041 82.969157 0.599517 0.427957 -1.054609 0.006979 0.063009 -0.055067 0.083971 -0.005243 -0.022923 0.017908 -0.041842 0.027637 -0.037143 0.000125 0.037018 9.864978 7.919035 -2.375074 1.712092 10.763310 -3.612538 10.912589 0.002374 78 C -0.531058 3.557978 15.690515 -0.225913 27.029545 0.43734045E+03 0.10341749E+05 7.906565 6.967227 -0.126872 1.936539 0.999421 30.114986 88.062497 0.622301 0.416228 -1.059732 -0.074296 0.043095 0.019282 0.088028 -0.007408 0.002614 0.007344 -0.010357 0.120295 -0.029567 -0.011537 0.041103 8.580868 7.818774 -1.373842 1.066321 8.362098 -2.215507 9.561732 0.007179 79 C -1.453913 4.183571 14.660298 -0.125917 24.444650 0.38485158E+03 0.88176475E+04 7.461581 6.589210 -0.203517 1.940315 0.998175 28.298658 81.557012 0.631891 0.423063 -1.055021 0.036878 0.023348 0.063683 0.077205 -0.031570 -0.000134 0.002881 -0.058947 0.011246 -0.045085 0.003578 0.041508 8.125022 6.996041 -1.871756 1.339951 8.501635 -2.298199 8.877391 0.010324 80 C -0.164133 3.174852 18.177604 0.589121 22.331181 0.26444021E+03 0.55441418E+04 7.364736 5.790867 -0.077924 2.033081 0.999343 22.402711 62.786957 0.614339 0.475544 -1.019473 0.016392 -0.019763 0.029433 0.039059 0.076388 -0.014986 0.001552 -0.064511 -0.166035 -0.068780 -0.042107 0.110887 8.480203 8.130123 -3.355731 1.753032 7.351576 -2.427957 9.958909 -0.004025 81 N -0.496928 1.067661 4.489248 0.073001 24.342023 0.35191193E+03 0.76566247E+04 6.981698 5.987240 0.236328 2.159098 0.998839 22.939631 58.537590 0.736974 0.381989 -1.114527 -0.160331 0.068470 -0.011769 0.174736 0.115890 0.017946 0.016360 -0.167315 0.273225 -0.188730 0.071437 0.117292 7.805113 5.306706 1.987835 1.104653 8.131545 2.568548 9.977087 0.293609 82 N -0.629324 7.765661 5.916983 0.072975 24.342845 0.35192609E+03 0.76570074E+04 6.981823 5.987332 0.236336 2.159092 0.998839 22.940158 58.539163 0.736974 0.381985 -1.114530 0.160359 0.068479 0.011768 0.174765 -0.115911 0.017948 -0.016357 -0.167352 0.273272 -0.188765 0.071456 0.117309 7.805275 5.306794 -1.987863 1.104697 8.131668 -2.568643 9.977363 0.293580 83 N -1.755576 12.328339 16.323214 0.073036 24.339828 0.35187375E+03 0.76556133E+04 6.981489 5.987092 0.236227 2.159091 0.998839 22.937997 58.533406 0.736948 0.382011 -1.114507 0.160217 -0.068412 0.011770 0.174609 0.115811 0.017940 0.016362 -0.167202 0.273021 -0.188598 0.071372 0.117226 7.804860 5.306549 1.987730 1.104599 8.131233 2.568403 9.976799 0.293620 84 N -1.623180 5.630339 14.895479 0.073020 24.341331 0.35190027E+03 0.76562951E+04 6.981519 5.987105 0.236388 2.159123 0.998839 22.939334 58.536229 0.736990 0.381984 -1.114533 -0.160333 -0.068468 -0.011769 0.174737 -0.115890 0.017947 -0.016359 -0.167316 0.273222 -0.188729 0.071437 0.117292 7.804897 5.306572 -1.987749 1.104602 8.131270 -2.568414 9.976850 0.293642 85 O 3.678155 13.158891 0.946967 -0.807985 52.610867 0.93759340E+03 0.25841065E+05 11.218480 9.528888 -0.195147 1.938933 0.994560 32.021474 89.441986 0.611940 0.363163 -1.138363 -0.005689 -0.027606 -0.029581 0.040859 -0.015705 0.017714 0.001337 0.011410 0.016749 -0.024531 -0.000651 0.025181 12.839723 17.036185 3.194938 5.449202 8.711026 0.518157 12.771959 0.119596 86 O 5.188395 1.634312 1.190473 -0.771272 33.281448 0.63467110E+03 0.15821374E+05 8.010460 7.662592 0.529432 2.178661 0.999119 30.023778 79.019566 0.708234 0.346924 -1.154733 0.088798 0.041159 -0.024201 0.100821 0.008340 0.005838 -0.022028 0.013513 -0.002442 -0.028643 0.009884 0.018759 8.220854 6.772856 0.758006 0.213182 8.277463 -1.236047 9.612244 0.135522 87 O 0.498090 12.767728 1.873122 -0.740591 42.989504 0.74592366E+03 0.19392468E+05 9.746311 8.480955 0.103823 2.060600 0.995284 29.905535 80.807430 0.651540 0.361598 -1.140976 0.037846 -0.020414 0.019692 0.047295 0.012458 0.005320 -0.012956 0.004089 -0.088212 -0.034550 0.006849 0.027701 10.823951 15.589170 -4.999787 -0.788781 9.219186 0.068940 7.663497 0.114596 88 O 0.666048 3.300774 8.999309 -0.588399 27.569018 0.45149027E+03 0.10358563E+05 7.025808 6.413742 0.851041 2.305609 0.999301 27.601741 70.181679 0.781356 0.341669 -1.156666 -0.035428 0.006490 -0.038104 0.052432 -0.023385 -0.032007 0.006253 -0.011959 0.157461 -0.055158 -0.010242 0.065401 7.332343 5.550706 0.619032 -0.560192 5.771090 0.636485 10.675231 0.129682 89 O 1.940265 4.239834 7.488324 -0.560941 32.313151 0.51041060E+03 0.12077066E+05 7.962164 6.938705 0.709965 2.282343 0.997900 27.191351 70.250792 0.731806 0.353727 -1.146488 -0.021754 0.004616 -0.013049 0.025784 0.011751 -0.010288 -0.011316 -0.008816 -0.238678 -0.081317 0.027264 0.054052 8.730248 10.900195 3.653501 0.466879 8.713518 1.248475 6.577030 0.074803 90 O 0.726893 6.460891 9.459264 -0.807932 52.607885 0.93753097E+03 0.25838894E+05 11.218065 9.528580 -0.195130 1.938954 0.994560 32.020425 89.438049 0.611950 0.363163 -1.138363 0.005686 -0.027625 0.029566 0.040861 0.015710 0.017720 -0.001318 0.011366 0.016734 -0.024526 -0.000661 0.025187 12.839200 17.035302 -3.194795 5.448954 8.710733 -0.518181 12.771564 0.119697 91 O -0.783347 8.332312 9.215758 -0.771253 33.281357 0.63466929E+03 0.15821322E+05 8.010460 7.662594 0.529436 2.178662 0.999119 30.023679 79.019360 0.708232 0.346925 -1.154732 -0.088798 0.041157 0.024199 0.100820 -0.008341 0.005848 0.022033 0.013536 -0.002465 -0.028657 0.009902 0.018755 8.220857 6.772855 -0.758000 0.213187 8.277405 1.236029 9.612312 0.135608 92 O 3.906958 6.069728 8.533109 -0.740541 42.986692 0.74586787E+03 0.19390634E+05 9.745871 8.480630 0.103879 2.060633 0.995283 29.904536 80.803645 0.651554 0.361598 -1.140978 -0.037838 -0.020434 -0.019703 0.047302 -0.012472 0.005321 0.012959 0.004077 -0.088282 -0.034573 0.006847 0.027726 10.823393 15.588180 4.999455 -0.788752 9.218787 -0.068956 7.663213 0.114680 93 O 3.739000 9.998774 1.406922 -0.588337 27.571230 0.45153526E+03 0.10359853E+05 7.026129 6.414017 0.851216 2.305630 0.999302 27.603221 70.186310 0.781348 0.341664 -1.156670 0.035467 0.006473 0.038104 0.052457 0.023356 -0.032014 -0.006252 -0.011953 0.157514 -0.055143 -0.010273 0.065416 7.332694 5.550965 -0.619085 -0.560196 5.771347 -0.636556 10.675770 0.130497 94 O 2.464783 10.937834 2.917907 -0.560849 32.315926 0.51046293E+03 0.12078596E+05 7.962474 6.938939 0.710366 2.282422 0.997903 27.193194 70.256065 0.731814 0.353715 -1.146499 0.021767 0.004622 0.013079 0.025811 -0.011776 -0.010297 0.011317 -0.008810 -0.238595 -0.081290 0.027227 0.054063 8.730628 10.900722 -3.653720 0.466951 8.713878 -1.248577 6.577283 0.075933 95 O -0.399359 0.237109 19.865495 -0.807957 52.608428 0.93754378E+03 0.25839326E+05 11.218110 9.528622 -0.195123 1.938954 0.994560 32.020657 89.438720 0.611951 0.363162 -1.138365 0.005684 0.027616 0.029576 0.040862 -0.015711 0.017718 0.001317 0.011384 0.016765 -0.024528 -0.000661 0.025190 12.839246 17.035397 3.194792 5.448957 8.710767 0.518135 12.771573 0.119618 96 O -1.909599 11.761688 19.621989 -0.771277 33.281584 0.63467384E+03 0.15821456E+05 8.010464 7.662593 0.529450 2.178664 0.999119 30.023886 79.019816 0.708236 0.346922 -1.154734 -0.088790 -0.041154 0.024206 0.100813 0.008334 0.005842 -0.022031 0.013517 -0.002424 -0.028645 0.009884 0.018761 8.220867 6.772871 0.758008 0.213194 8.277427 -1.236031 9.612302 0.135537 97 O 2.780706 0.628272 18.939340 -0.740564 42.986558 0.74586600E+03 0.19390558E+05 9.745810 8.480588 0.103941 2.060650 0.995284 29.904619 80.803603 0.651560 0.361595 -1.140981 -0.037840 0.020430 -0.019706 0.047303 0.012467 0.005321 -0.012960 0.004084 -0.088211 -0.034554 0.006844 0.027710 10.823315 15.588065 -4.999399 -0.788705 9.218713 0.068916 7.663169 0.114629 98 O 2.612748 10.095226 11.813153 -0.588382 27.569686 0.45150416E+03 0.10358980E+05 7.026005 6.413915 0.851004 2.305591 0.999301 27.601720 70.182378 0.781331 0.341677 -1.156657 0.035457 -0.006473 0.038109 0.052454 -0.023324 -0.032008 0.006253 -0.011920 0.157384 -0.055087 -0.010289 0.065376 7.332557 5.550867 0.619065 -0.560206 5.771244 0.636508 10.675558 0.129906 99 O 1.338531 9.156166 13.324138 -0.560921 32.313854 0.51042415E+03 0.12077479E+05 7.962311 6.938825 0.710025 2.282349 0.997901 27.191628 70.252004 0.731794 0.353730 -1.146484 0.021760 -0.004618 0.013073 0.025802 0.011764 -0.010299 -0.011323 -0.008812 -0.238531 -0.081271 0.027228 0.054043 8.730412 10.900422 3.653579 0.466892 8.713645 1.248504 6.577170 0.075130 100 O 2.551903 6.935109 11.353198 -0.807955 52.609187 0.93755888E+03 0.25839852E+05 11.218219 9.528697 -0.195137 1.938946 0.994560 32.020920 89.439710 0.611948 0.363161 -1.138365 -0.005686 0.027615 -0.029572 0.040858 0.015704 0.017716 -0.001325 0.011397 0.016761 -0.024525 -0.000659 0.025184 12.839386 17.035614 -3.194837 5.449040 8.710828 -0.518170 12.771717 0.119663 101 O 4.062143 5.063688 11.596704 -0.771257 33.281031 0.63466071E+03 0.15821043E+05 8.010373 7.662512 0.529450 2.178670 0.999119 30.023650 79.018938 0.708240 0.346922 -1.154735 0.088794 -0.041163 -0.024204 0.100819 -0.008341 0.005837 0.022030 0.013502 -0.002443 -0.028643 0.009879 0.018764 8.220765 6.772779 -0.757994 0.213180 8.277343 1.236019 9.612173 0.135574 102 O -0.628162 7.326272 12.279353 -0.740567 42.987867 0.74589162E+03 0.19391405E+05 9.746025 8.480746 0.103871 2.060623 0.995284 29.905031 80.805279 0.651552 0.361596 -1.140979 0.037841 0.020426 0.019702 0.047301 -0.012459 0.005323 0.012959 0.004086 -0.088227 -0.034557 0.006853 0.027704 10.823579 15.588520 4.999555 -0.788759 9.218897 -0.068949 7.663321 0.114641 103 O -0.460204 3.397226 19.405540 -0.588355 27.568175 0.45147319E+03 0.10358126E+05 7.025953 6.413871 0.850868 2.305574 0.999301 27.599892 70.177983 0.781299 0.341696 -1.156637 -0.035478 -0.006459 -0.038127 0.052479 0.023222 -0.031997 -0.006261 -0.011830 0.157173 -0.054945 -0.010364 0.065310 7.332502 5.550823 -0.619057 -0.560203 5.771217 -0.636517 10.675465 0.129838 104 O 0.814013 2.458166 17.894555 -0.560921 32.311991 0.51038809E+03 0.12076430E+05 7.962120 6.938674 0.709894 2.282330 0.997900 27.190393 70.248596 0.731786 0.353740 -1.146475 -0.021761 -0.004615 -0.013092 0.025812 -0.011771 -0.010311 0.011339 -0.008806 -0.238348 -0.081216 0.027192 0.054024 8.730190 10.900115 -3.653461 0.466855 8.713437 -1.248461 6.577017 0.074911 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.985366 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= 37884 The rms potential error without charges in kcal/mol is= 4.14725 The rms potential error with partial charges in kcal/mol is= 0.57851 The RRMSE value at monopole order= 0.13949 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.58237 The RRMSE value at monopole order with cloud penetration is= 0.14042 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.28849 The RRMSE value at dipole order= 0.06956 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.26953 The RRMSE value at dipole order with cloud penetration= 0.06499 ****************************************************** 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.