162 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.605000 0.000000 0.000000 }, { 1.532682 13.182298 0.000000 }, { -1.532682 -0.913609 13.150601 }] Zn 1.308880 1.612812 9.560092 0.740857 Zn 4.993620 9.425327 2.271503 0.740857 Zn 11.296120 10.655877 3.590509 0.740857 Zn 7.611380 2.843362 10.879098 0.740857 H 4.310723 1.810606 9.344817 0.097622 H 6.046767 0.929192 8.199400 0.124976 H 5.008367 12.137536 5.987469 0.123248 H 1.787472 -0.099316 7.178913 0.098959 H 11.849063 2.529000 7.599732 0.106009 H 11.345259 4.300595 6.310973 0.125378 H 1.735262 6.314330 7.969264 0.126186 H 2.157612 4.487735 9.252763 0.105569 H 0.987627 10.805345 9.205421 0.110835 H 12.125487 9.058547 9.226462 0.098118 H 9.174786 11.516198 10.244318 0.131391 H 1.991777 9.196862 2.453902 0.097622 H 12.860733 8.115285 1.495223 0.124976 H 1.294133 5.131870 12.523317 0.123248 H 4.515028 7.168534 0.398463 0.098959 H 7.058437 7.406184 3.049624 0.106009 H 7.562241 5.997742 4.727641 0.125378 H 4.567238 7.512482 6.851463 0.126186 H 4.144888 8.919488 5.118214 0.105569 H 5.314873 8.434413 11.417352 0.110835 H 6.782013 8.576467 9.676212 0.098118 H 9.732714 9.421546 12.198497 0.131390 H 8.294277 10.458083 3.805784 0.097622 H 6.558233 11.339497 4.951201 0.124976 H 7.596633 0.131153 7.163132 0.123248 H 10.817528 12.368005 5.971688 0.098959 H 0.755937 9.739689 5.550869 0.106010 H 1.259741 7.968094 6.839628 0.125378 H 10.869738 5.954359 5.181337 0.126186 H 10.447388 7.780954 3.897838 0.105569 H 11.617373 1.463344 3.945180 0.110835 H 0.479513 3.210142 3.924139 0.098118 H 3.430214 0.752491 2.906283 0.131390 H 10.613223 3.071827 10.696699 0.097622 H -0.255733 4.153404 11.655378 0.124976 H 11.310867 7.136819 0.627284 0.123248 H 8.089972 5.100155 12.752138 0.098959 H 5.546563 4.862505 10.100977 0.106010 H 5.042759 6.270947 8.422960 0.125378 H 8.037762 4.756207 6.299138 0.126186 H 8.460112 3.349201 8.032387 0.105569 H 7.290127 3.834276 1.733249 0.110835 H 5.822987 3.692222 3.474389 0.098118 H 2.872286 2.847143 0.952104 0.131391 C 4.126281 1.205316 8.664931 0.115538 C 5.179340 0.681443 7.970579 -0.170670 C 4.985289 -0.181881 6.963243 0.115441 C 3.679480 -0.463069 6.684450 -0.187023 C 2.664848 0.099202 7.414309 0.095371 C -0.243921 3.301091 7.681266 0.116915 C 12.051186 4.364210 6.913271 -0.180184 C 0.148187 5.538087 6.998750 0.117707 C 1.203656 5.555604 7.885100 -0.185522 C 1.458190 4.448579 8.639945 0.100742 C -0.850052 0.214739 9.716979 0.614893 C 12.288321 12.277795 9.642021 -0.034445 C 12.696445 10.970241 9.393474 -0.096107 C 11.815726 9.913830 9.419775 -0.174991 C 10.490637 10.095825 9.722239 0.101480 C 10.063198 11.370410 10.008922 -0.175537 C 9.419546 -0.726737 9.948430 -0.011786 C 8.854604 0.653123 10.104922 0.634703 C 10.080496 7.574299 9.661747 0.695077 C 2.176219 8.560560 1.802947 0.115538 C 1.123160 7.904186 1.232211 -0.170670 C 1.317211 6.959105 0.301149 0.115441 C 2.623020 6.700471 0.001315 -0.187022 C 3.637652 7.389605 0.612818 0.095371 C 6.546421 7.434011 3.825510 0.116915 C 6.856314 6.594183 4.832846 -0.180184 C 6.154313 6.598100 6.009825 0.117707 C 5.098844 7.481105 6.088728 -0.185522 C 4.844310 8.310858 5.036680 0.100742 C 7.152552 9.678731 0.887666 0.614893 C 6.619179 8.767914 12.916520 -0.034445 C 6.211055 8.610586 11.594885 -0.096107 C 7.091774 8.710040 10.542837 -0.174991 C 8.416863 8.999163 10.745356 0.101480 C 8.844302 9.196821 12.036745 -0.175537 C 9.487954 9.974875 -0.035507 -0.011786 C 10.052896 10.035359 1.351882 0.634703 C 8.827004 9.113572 8.225701 0.695077 C 8.478719 11.063373 4.485670 0.115538 C 7.425660 11.587246 5.180022 -0.170670 C 7.619711 12.450570 6.187358 0.115442 C 7.392838 -0.450540 6.466151 -0.187023 C 9.940152 12.169487 5.736292 0.095371 C 12.848921 8.967598 5.469335 0.116915 C 0.553814 7.904479 6.237330 -0.180184 C 12.456813 6.730602 6.151851 0.117708 C 11.401344 6.713085 5.265501 -0.185522 C 11.146810 7.820110 4.510656 0.100742 C 13.455052 12.053950 3.433622 0.614893 C 0.316679 -0.009106 3.508580 -0.034445 C -0.091445 1.298448 3.757127 -0.096107 C 0.789274 2.354859 3.730826 -0.174991 C 2.114363 2.172864 3.428362 0.101480 C 2.541802 0.898279 3.141679 -0.175538 C 1.652772 -0.186872 3.202171 -0.011786 C 3.750396 11.615566 3.045679 0.634703 C 2.524504 4.694390 3.488854 0.695076 C 10.428781 3.708129 11.347654 0.115538 C 11.481840 4.364503 11.918390 -0.170670 C 11.287789 5.309584 12.849452 0.115442 C 11.514662 6.481827 -0.001315 -0.187023 C 8.967348 4.879084 12.537783 0.095371 C 6.058579 4.834678 9.325091 0.116914 C 5.748686 5.674506 8.317755 -0.180184 C 6.450687 5.670589 7.140776 0.117708 C 7.506156 4.787584 7.061873 -0.185522 C 7.760690 3.957831 8.113921 0.100742 C 5.452448 2.589958 12.262935 0.614893 C 5.985821 3.500775 0.234081 -0.034445 C 6.393945 3.658103 1.555716 -0.096107 C 5.513226 3.558649 2.607764 -0.174991 C 4.188137 3.269526 2.405245 0.101480 C 3.760698 3.071868 1.113856 -0.175538 C 4.649728 3.207423 0.035507 -0.011787 C 2.552104 2.233330 11.798719 0.634703 C 3.777996 3.155117 4.924900 0.695076 C 9.453750 8.965958 9.610459 -0.309092 C 3.151250 3.302731 3.540142 -0.309092 N 2.873925 0.908270 8.434138 -0.203840 N 0.763803 3.307044 8.553808 -0.198646 N 3.428575 8.350909 1.490621 -0.203840 N 5.538697 8.304043 3.891920 -0.198646 N 9.731075 11.360419 4.716463 -0.203840 N 11.841197 8.961645 4.596793 -0.198646 N 9.176425 3.917780 11.659980 -0.203840 N 7.066303 3.964646 9.258681 -0.198646 O -1.021113 1.152299 10.521007 -0.582929 O 0.027701 0.152521 8.925707 -0.547970 O 9.055882 1.486497 9.258812 -0.635989 O 8.214982 0.913711 11.074910 -0.527377 O 7.323613 10.415848 1.878695 -0.582929 O 6.274799 8.893674 0.770757 -0.547970 O 9.851618 9.133526 2.124611 -0.635989 O 10.692518 10.984954 1.679069 -0.527377 O 1.021113 11.116390 2.629594 -0.582929 O 12.577299 12.116168 4.224894 -0.547970 O 3.549118 10.782192 3.891789 -0.635989 O 4.390018 11.354978 2.075691 -0.527377 O 5.281387 1.852841 11.271906 -0.582929 O 6.330201 3.375015 12.379844 -0.547970 O 2.753382 3.135163 11.025990 -0.635989 O 1.912482 1.283735 11.471532 -0.527378 F 10.937900 7.485146 10.700250 -0.206699 F 10.807009 7.273634 8.579847 -0.227539 F 9.185830 6.626252 9.818896 -0.195214 F 7.969600 10.155757 8.208737 -0.206699 F 8.100491 8.055111 7.850777 -0.227539 F 9.721670 9.336049 7.290825 -0.195214 F 1.667100 4.783543 2.450351 -0.206699 F 1.797991 4.995055 4.570754 -0.227539 F 3.419170 5.642437 3.331705 -0.195214 F 4.635400 2.112932 4.941864 -0.206699 F 4.504509 4.213578 5.299824 -0.227539 F 2.883330 2.932640 5.859776 -0.195214 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Zn 1.308880 1.612812 9.560092 0.740857 98.080887 0.21559095E+04 0.70916337E+05 17.348246 15.126897 0.530187 2.000617 0.997502 48.893786 134.707476 0.467832 0.398016 -1.147929 -0.028332 -0.051006 0.085744 0.103713 0.049176 0.037845 0.015034 -0.030971 -0.013311 -0.059766 -0.010764 0.070529 19.750119 22.578926 -0.258949 -0.006175 16.607626 -0.595463 20.063805 -0.000000 2 Zn 4.993620 9.425327 2.271503 0.740857 98.080909 0.21559095E+04 0.70916337E+05 17.348249 15.126898 0.530185 2.000616 0.997502 48.893786 134.707482 0.467832 0.398016 -1.147929 0.028332 0.089073 -0.044941 0.103713 -0.034346 -0.051681 0.013358 -0.006858 0.059029 -0.059766 -0.010763 0.070529 19.750125 22.578937 -0.011783 0.258755 20.129547 -0.350785 16.541892 -0.000000 3 Zn 11.296120 10.655877 3.590509 0.740857 98.080890 0.21559095E+04 0.70916338E+05 17.348247 15.126897 0.530187 2.000617 0.997502 48.893786 134.707478 0.467832 0.398016 -1.147929 0.028332 0.051006 -0.085744 0.103713 0.049176 0.037845 0.015034 -0.030972 -0.013311 -0.059766 -0.010764 0.070529 19.750120 22.578928 -0.258950 -0.006175 16.607627 -0.595463 20.063806 -0.000000 4 Zn 7.611380 2.843362 10.879098 0.740857 98.080909 0.21559095E+04 0.70916336E+05 17.348249 15.126897 0.530185 2.000616 0.997502 48.893786 134.707480 0.467832 0.398016 -1.147929 -0.028332 -0.089073 0.044941 0.103713 -0.034345 -0.051681 0.013358 -0.006858 0.059029 -0.059766 -0.010763 0.070529 19.750125 22.578937 -0.011783 0.258755 20.129546 -0.350785 16.541892 -0.000000 5 H 4.310723 1.810606 9.344817 0.097622 1.098542 0.75669850E+01 0.74395410E+02 1.847408 1.667953 -1.318064 2.243885 0.993892 3.929117 11.574572 0.451863 1.378720 -0.685231 0.009612 0.022869 0.036966 0.044518 0.002113 -0.002217 0.008795 -0.000764 -0.013416 -0.011114 0.002516 0.008598 1.953181 1.581347 0.097007 0.139714 1.900340 0.693388 2.377857 0.000001 6 H 6.046767 0.929192 8.199400 0.124976 0.900311 0.63859803E+01 0.60121846E+02 1.622980 1.541693 -1.042643 2.395786 0.996671 3.552091 10.209289 0.466125 1.395723 -0.683755 0.031133 0.005196 0.011724 0.033671 0.001820 0.002077 0.005160 0.014357 -0.004755 -0.009686 0.000685 0.009001 1.649190 2.080203 0.097021 0.147293 1.435216 0.156105 1.432151 0.000000 7 H 5.008367 12.137536 5.987469 0.123248 0.997561 0.71821347E+01 0.69326616E+02 1.702474 1.607209 -1.226597 2.301616 0.995392 3.640266 10.442653 0.470476 1.348722 -0.692683 -0.006878 -0.019767 -0.025745 0.033179 0.000041 -0.002531 0.007991 0.007432 -0.001323 -0.010297 0.002981 0.007316 1.737164 1.553800 0.027906 0.091557 1.761069 0.482379 1.896622 -0.000000 8 H 1.787472 -0.099316 7.178913 0.098959 1.141642 0.81414502E+01 0.80321992E+02 1.809605 1.671023 -0.956482 2.423470 0.998309 3.544683 9.966012 0.482702 1.286159 -0.707648 -0.043492 -0.011241 -0.015361 0.047475 0.002834 0.008574 0.012036 0.011965 -0.006857 -0.016303 -0.000021 0.016324 1.873492 2.583166 0.171582 0.092445 1.479762 0.094914 1.557548 0.000001 9 H 11.849063 2.529000 7.599732 0.106009 1.104277 0.78715796E+01 0.76912538E+02 1.767538 1.642054 -0.884940 2.465002 0.999045 3.431213 9.561748 0.488007 1.284530 -0.708749 -0.030260 -0.038309 -0.005317 0.049108 0.010300 0.012119 -0.000692 -0.001325 -0.016000 -0.016825 0.000482 0.016343 1.825507 1.729013 0.464588 -0.015481 2.292662 -0.063673 1.454845 0.000001 10 H 11.345259 4.300595 6.310973 0.125378 0.956381 0.68427011E+01 0.63982069E+02 1.549409 1.489605 -0.730436 2.537520 0.999903 3.149610 8.338119 0.538678 1.216034 -0.725000 -0.024024 -0.005661 -0.022408 0.033336 0.008116 0.011982 -0.000846 -0.001707 -0.007048 -0.015322 0.001422 0.013901 1.558761 1.686918 -0.040159 0.300543 1.422354 -0.063972 1.567011 -0.000001 11 H 1.735262 6.314330 7.969264 0.126186 0.984629 0.70810548E+01 0.66754178E+02 1.577231 1.513681 -0.797087 2.507374 0.999739 3.173686 8.425623 0.535455 1.213395 -0.725674 0.019040 0.027373 0.004927 0.033705 0.007919 0.010501 -0.000370 -0.005603 -0.010123 -0.014562 0.001759 0.012803 1.585539 1.556231 0.237038 0.044752 1.848908 -0.067735 1.351480 -0.000002 12 H 2.157612 4.487735 9.252763 0.105569 1.090682 0.76319200E+01 0.74089967E+02 1.752520 1.614236 -0.985860 2.408211 0.998386 3.501961 9.767514 0.492775 1.280359 -0.708432 0.035888 0.006355 0.032676 0.048950 0.008982 0.012041 0.004671 0.002251 -0.023562 -0.015088 -0.003605 0.018693 1.822645 1.975491 -0.095724 0.543629 1.471015 -0.150461 2.021430 -0.000000 13 H 0.987627 10.805345 9.205421 0.110835 1.092377 0.78576170E+01 0.75222229E+02 1.618195 1.536526 -0.899137 2.447334 0.998921 3.210890 8.296574 0.567846 1.126732 -0.747155 0.036664 -0.006935 -0.004947 0.037641 -0.004315 -0.003533 0.006033 0.005358 -0.042681 -0.016197 0.002646 0.013550 1.639085 2.134161 -0.040814 -0.171870 1.477761 0.046669 1.305334 -0.000004 14 H 12.125487 9.058547 9.226462 0.098118 1.213868 0.91832495E+01 0.93221895E+02 1.858383 1.753621 -1.258856 2.265317 0.995747 3.773236 10.705710 0.480483 1.255759 -0.713016 0.018121 -0.029645 -0.005073 0.035114 -0.007236 -0.003089 0.003718 0.008714 -0.052051 -0.018091 0.000385 0.017707 1.908125 1.651093 -0.160348 -0.111653 2.578797 0.219164 1.494483 -0.000001 15 H 9.174786 11.516198 10.244318 0.131391 1.016156 0.78757169E+01 0.77403230E+02 1.703967 1.671354 -1.141673 2.351859 0.996606 3.491929 9.942873 0.468553 1.330081 -0.698606 -0.036690 0.009536 0.015910 0.041112 -0.006311 -0.006815 0.001802 0.015363 -0.031697 -0.012399 -0.004616 0.017014 1.695810 2.000834 -0.010786 -0.177665 1.654000 -0.019242 1.432595 0.000001 16 H 1.991777 9.196862 2.453902 0.097622 1.098543 0.75669919E+01 0.74395489E+02 1.847408 1.667953 -1.318064 2.243885 0.993892 3.929117 11.574570 0.451863 1.378719 -0.685231 -0.009612 0.035292 0.025376 0.044518 0.002358 -0.001954 0.008221 0.007508 0.011401 -0.011114 0.002516 0.008598 1.953182 1.581347 -0.132655 -0.106457 2.279684 0.719742 1.998514 0.000001 17 H 12.860733 8.115285 1.495223 0.124976 0.900311 0.63859789E+01 0.60121831E+02 1.622980 1.541692 -1.042643 2.395786 0.996671 3.552091 10.209289 0.466125 1.395723 -0.683755 -0.031133 0.011335 0.005996 0.033671 -0.001946 -0.001959 0.005442 0.010292 -0.016948 -0.009686 0.000685 0.009001 1.649190 2.080204 -0.140214 -0.106996 1.410579 0.154393 1.456787 0.000000 18 H 1.294133 5.131870 12.523317 0.123248 0.997561 0.71821366E+01 0.69326642E+02 1.702475 1.607210 -1.226597 2.301616 0.995392 3.640265 10.442652 0.470475 1.348723 -0.692683 0.006878 -0.024313 -0.021504 0.033179 0.002528 0.000135 0.008126 0.005497 -0.007127 -0.010297 0.002981 0.007316 1.737165 1.553801 -0.089403 -0.034184 1.829270 0.487117 1.828423 -0.000000 19 H 4.515028 7.168534 0.398463 0.098959 1.141642 0.81414414E+01 0.80321856E+02 1.809602 1.671020 -0.956481 2.423470 0.998309 3.544679 9.965987 0.482703 1.286156 -0.707649 0.043492 -0.014545 -0.012278 0.047475 -0.008357 -0.003421 0.012097 0.011088 -0.009489 -0.016303 -0.000021 0.016324 1.873489 2.583161 -0.080330 -0.177576 1.544048 0.099379 1.493258 0.000001 20 H 7.058437 7.406184 3.049624 0.106009 1.104278 0.78715872E+01 0.76912625E+02 1.767538 1.642055 -0.884940 2.465002 0.999045 3.431214 9.561749 0.488008 1.284530 -0.708749 0.030260 -0.002649 -0.038586 0.049108 -0.011376 -0.011115 -0.001284 0.007200 0.009576 -0.016825 0.000482 0.016343 1.825507 1.729013 0.047642 -0.462398 1.467674 -0.120988 2.279833 0.000001 21 H 7.562241 5.997742 4.727641 0.125378 0.956381 0.68427018E+01 0.63982077E+02 1.549409 1.489605 -0.730436 2.537520 0.999903 3.149610 8.338119 0.538678 1.216034 -0.725000 0.024024 -0.021962 -0.007200 0.033336 -0.011390 -0.008927 -0.001141 0.002533 0.005670 -0.015322 0.001422 0.013901 1.558761 1.686918 -0.302604 0.019233 1.575162 -0.053356 1.414203 -0.000001 22 H 4.567238 7.512482 6.851463 0.126186 0.984629 0.70810563E+01 0.66754195E+02 1.577232 1.513682 -0.797087 2.507374 0.999739 3.173686 8.425623 0.535455 1.213395 -0.725674 -0.019040 0.003018 0.027648 0.033705 -0.009927 -0.008628 -0.000910 0.002171 0.013199 -0.014562 0.001759 0.012803 1.585540 1.556231 -0.028216 -0.239570 1.363236 -0.101476 1.837152 -0.000002 23 H 4.144888 8.919488 5.118214 0.105569 1.090681 0.76319170E+01 0.74089932E+02 1.752520 1.614236 -0.985859 2.408211 0.998386 3.501961 9.767514 0.492775 1.280359 -0.708432 -0.035888 0.032157 0.008605 0.048950 -0.011390 -0.009795 0.003890 0.013501 0.010188 -0.015088 -0.003605 0.018693 1.822645 1.975491 -0.548956 0.057817 2.039591 -0.110960 1.452853 -0.000000 24 H 5.314873 8.434413 11.417352 0.110835 1.092378 0.78576237E+01 0.75222311E+02 1.618196 1.536527 -0.899138 2.447334 0.998921 3.210891 8.296578 0.567845 1.126732 -0.747155 -0.036664 -0.004454 -0.007262 0.037641 0.003226 0.004549 0.004685 0.024764 0.015538 -0.016197 0.002646 0.013550 1.639086 2.134163 0.168629 0.052628 1.299709 0.034299 1.483387 -0.000004 25 H 6.782013 8.576467 9.676212 0.098118 1.213869 0.91832570E+01 0.93221987E+02 1.858383 1.753622 -1.258856 2.265317 0.995747 3.773236 10.705710 0.480483 1.255759 -0.713016 -0.018121 -0.003006 -0.029926 0.035114 0.002580 0.007432 0.002185 0.030793 0.014185 -0.018091 0.000385 0.017707 1.908125 1.651093 0.100272 0.167700 1.469386 0.142091 2.603895 -0.000001 26 H 9.732714 9.421546 12.198497 0.131390 1.016156 0.78757192E+01 0.77403257E+02 1.703968 1.671354 -1.141674 2.351858 0.996606 3.491930 9.942876 0.468553 1.330081 -0.698606 0.036690 0.015211 0.010616 0.041112 0.006362 0.006768 0.001220 0.023740 -0.006566 -0.012399 -0.004616 0.017014 1.695810 2.000835 0.176490 0.023074 1.436319 -0.034365 1.650276 0.000001 27 H 8.294277 10.458083 3.805784 0.097622 1.098543 0.75669902E+01 0.74395469E+02 1.847408 1.667953 -1.318064 2.243885 0.993892 3.929118 11.574573 0.451863 1.378719 -0.685231 -0.009612 -0.022869 -0.036966 0.044518 0.002113 -0.002217 0.008795 -0.000764 -0.013416 -0.011114 0.002516 0.008598 1.953182 1.581347 0.097007 0.139714 1.900340 0.693388 2.377858 0.000001 28 H 6.558233 11.339497 4.951201 0.124976 0.900311 0.63859795E+01 0.60121839E+02 1.622980 1.541693 -1.042643 2.395786 0.996671 3.552091 10.209290 0.466125 1.395723 -0.683755 -0.031133 -0.005196 -0.011724 0.033671 0.001820 0.002077 0.005160 0.014357 -0.004755 -0.009686 0.000685 0.009001 1.649190 2.080203 0.097021 0.147293 1.435216 0.156105 1.432151 0.000000 29 H 7.596633 0.131153 7.163132 0.123248 0.997561 0.71821340E+01 0.69326610E+02 1.702474 1.607209 -1.226597 2.301616 0.995392 3.640266 10.442654 0.470476 1.348722 -0.692683 0.006878 0.019767 0.025745 0.033179 0.000041 -0.002531 0.007991 0.007432 -0.001323 -0.010297 0.002981 0.007316 1.737164 1.553800 0.027906 0.091557 1.761070 0.482379 1.896622 -0.000000 30 H 10.817528 12.368005 5.971688 0.098959 1.141641 0.81414409E+01 0.80321884E+02 1.809605 1.671023 -0.956481 2.423470 0.998309 3.544681 9.966008 0.482701 1.286160 -0.707648 0.043492 0.011241 0.015361 0.047475 0.002834 0.008574 0.012036 0.011965 -0.006857 -0.016303 -0.000021 0.016324 1.873492 2.583166 0.171582 0.092445 1.479762 0.094914 1.557548 0.000001 31 H 0.755937 9.739689 5.550869 0.106010 1.104277 0.78715744E+01 0.76912467E+02 1.767537 1.642053 -0.884939 2.465003 0.999045 3.431212 9.561741 0.488008 1.284529 -0.708749 0.030260 0.038309 0.005317 0.049107 0.010300 0.012119 -0.000692 -0.001325 -0.016000 -0.016825 0.000482 0.016343 1.825505 1.729011 0.464587 -0.015481 2.292659 -0.063673 1.454844 0.000001 32 H 1.259741 7.968094 6.839628 0.125378 0.956381 0.68427011E+01 0.63982069E+02 1.549409 1.489605 -0.730436 2.537520 0.999903 3.149610 8.338119 0.538678 1.216034 -0.725000 0.024024 0.005661 0.022408 0.033336 0.008116 0.011982 -0.000846 -0.001707 -0.007048 -0.015322 0.001422 0.013901 1.558761 1.686918 -0.040159 0.300543 1.422354 -0.063972 1.567011 -0.000001 33 H 10.869738 5.954359 5.181337 0.126186 0.984629 0.70810548E+01 0.66754178E+02 1.577231 1.513681 -0.797087 2.507374 0.999739 3.173686 8.425623 0.535455 1.213395 -0.725674 -0.019040 -0.027373 -0.004927 0.033705 0.007919 0.010501 -0.000370 -0.005603 -0.010123 -0.014562 0.001759 0.012803 1.585540 1.556231 0.237038 0.044752 1.848908 -0.067735 1.351480 -0.000002 34 H 10.447388 7.780954 3.897838 0.105569 1.090681 0.76319158E+01 0.74089917E+02 1.752520 1.614236 -0.985859 2.408211 0.998386 3.501960 9.767511 0.492775 1.280359 -0.708432 -0.035888 -0.006355 -0.032676 0.048950 0.008982 0.012041 0.004671 0.002251 -0.023562 -0.015088 -0.003605 0.018693 1.822645 1.975490 -0.095724 0.543629 1.471014 -0.150461 2.021430 -0.000000 35 H 11.617373 1.463344 3.945180 0.110835 1.092376 0.78576125E+01 0.75222178E+02 1.618195 1.536526 -0.899137 2.447334 0.998921 3.210889 8.296572 0.567845 1.126732 -0.747155 -0.036664 0.006935 0.004947 0.037641 -0.004315 -0.003533 0.006033 0.005358 -0.042681 -0.016197 0.002646 0.013550 1.639085 2.134161 -0.040814 -0.171870 1.477761 0.046669 1.305333 -0.000004 36 H 0.479513 3.210142 3.924139 0.098118 1.213869 0.91832540E+01 0.93221951E+02 1.858383 1.753621 -1.258856 2.265317 0.995747 3.773237 10.705713 0.480483 1.255759 -0.713016 -0.018121 0.029645 0.005073 0.035114 -0.007236 -0.003089 0.003718 0.008714 -0.052051 -0.018091 0.000385 0.017707 1.908125 1.651093 -0.160348 -0.111653 2.578798 0.219164 1.494483 -0.000001 37 H 3.430214 0.752491 2.906283 0.131390 1.016156 0.78757156E+01 0.77403217E+02 1.703968 1.671354 -1.141673 2.351858 0.996606 3.491929 9.942875 0.468553 1.330082 -0.698606 0.036690 -0.009536 -0.015910 0.041112 -0.006311 -0.006815 0.001802 0.015363 -0.031698 -0.012399 -0.004616 0.017014 1.695810 2.000835 -0.010786 -0.177665 1.654000 -0.019242 1.432595 0.000001 38 H 10.613223 3.071827 10.696699 0.097622 1.098543 0.75669919E+01 0.74395489E+02 1.847408 1.667953 -1.318064 2.243885 0.993892 3.929117 11.574570 0.451863 1.378719 -0.685231 0.009612 -0.035292 -0.025376 0.044518 0.002358 -0.001954 0.008221 0.007508 0.011401 -0.011114 0.002516 0.008598 1.953182 1.581347 -0.132655 -0.106457 2.279684 0.719742 1.998514 0.000001 39 H -0.255733 4.153404 11.655378 0.124976 0.900311 0.63859781E+01 0.60121823E+02 1.622980 1.541693 -1.042644 2.395786 0.996671 3.552091 10.209290 0.466125 1.395724 -0.683755 0.031133 -0.011335 -0.005996 0.033671 -0.001946 -0.001959 0.005442 0.010292 -0.016948 -0.009686 0.000685 0.009001 1.649190 2.080204 -0.140214 -0.106996 1.410579 0.154393 1.456787 0.000000 40 H 11.310867 7.136819 0.627284 0.123248 0.997561 0.71821366E+01 0.69326642E+02 1.702475 1.607210 -1.226597 2.301616 0.995392 3.640265 10.442652 0.470475 1.348723 -0.692683 -0.006878 0.024313 0.021504 0.033179 0.002528 0.000135 0.008126 0.005497 -0.007127 -0.010297 0.002981 0.007316 1.737165 1.553801 -0.089403 -0.034184 1.829270 0.487117 1.828423 -0.000000 41 H 8.089972 5.100155 12.752138 0.098959 1.141641 0.81414371E+01 0.80321805E+02 1.809602 1.671020 -0.956481 2.423470 0.998309 3.544678 9.965984 0.482703 1.286156 -0.707649 -0.043492 0.014545 0.012278 0.047475 -0.008357 -0.003421 0.012097 0.011088 -0.009489 -0.016303 -0.000021 0.016324 1.873488 2.583160 -0.080330 -0.177576 1.544047 0.099379 1.493258 0.000001 42 H 5.546563 4.862505 10.100977 0.106010 1.104277 0.78715777E+01 0.76912504E+02 1.767537 1.642053 -0.884939 2.465003 0.999045 3.431212 9.561740 0.488008 1.284529 -0.708749 -0.030260 0.002649 0.038586 0.049107 -0.011376 -0.011115 -0.001284 0.007200 0.009576 -0.016825 0.000482 0.016343 1.825505 1.729011 0.047642 -0.462397 1.467673 -0.120988 2.279831 0.000001 43 H 5.042759 6.270947 8.422960 0.125378 0.956381 0.68427019E+01 0.63982075E+02 1.549409 1.489605 -0.730436 2.537520 0.999903 3.149610 8.338118 0.538679 1.216034 -0.725000 -0.024024 0.021962 0.007200 0.033336 -0.011390 -0.008927 -0.001141 0.002533 0.005670 -0.015322 0.001422 0.013901 1.558761 1.686918 -0.302604 0.019233 1.575162 -0.053356 1.414202 -0.000001 44 H 8.037762 4.756207 6.299138 0.126186 0.984629 0.70810563E+01 0.66754195E+02 1.577232 1.513682 -0.797087 2.507374 0.999739 3.173686 8.425623 0.535455 1.213395 -0.725674 0.019040 -0.003018 -0.027648 0.033705 -0.009927 -0.008628 -0.000910 0.002171 0.013199 -0.014562 0.001759 0.012803 1.585540 1.556231 -0.028216 -0.239570 1.363236 -0.101476 1.837152 -0.000002 45 H 8.460112 3.349201 8.032387 0.105569 1.090681 0.76319167E+01 0.74089924E+02 1.752520 1.614236 -0.985858 2.408211 0.998386 3.501961 9.767512 0.492775 1.280358 -0.708432 0.035888 -0.032157 -0.008605 0.048950 -0.011390 -0.009795 0.003890 0.013501 0.010188 -0.015088 -0.003605 0.018693 1.822644 1.975490 -0.548956 0.057817 2.039591 -0.110960 1.452852 -0.000000 46 H 7.290127 3.834276 1.733249 0.110835 1.092377 0.78576203E+01 0.75222273E+02 1.618196 1.536527 -0.899137 2.447334 0.998921 3.210890 8.296576 0.567845 1.126732 -0.747155 0.036664 0.004454 0.007262 0.037641 0.003226 0.004549 0.004685 0.024764 0.015538 -0.016197 0.002646 0.013550 1.639086 2.134162 0.168629 0.052628 1.299709 0.034299 1.483387 -0.000004 47 H 5.822987 3.692222 3.474389 0.098118 1.213869 0.91832619E+01 0.93222046E+02 1.858383 1.753622 -1.258856 2.265317 0.995747 3.773237 10.705712 0.480483 1.255759 -0.713016 0.018121 0.003006 0.029926 0.035114 0.002580 0.007432 0.002185 0.030793 0.014184 -0.018091 0.000385 0.017707 1.908125 1.651094 0.100272 0.167700 1.469386 0.142091 2.603896 -0.000001 48 H 2.872286 2.847143 0.952104 0.131391 1.016156 0.78757198E+01 0.77403264E+02 1.703967 1.671354 -1.141674 2.351858 0.996606 3.491930 9.942876 0.468553 1.330081 -0.698606 -0.036690 -0.015211 -0.010616 0.041112 0.006362 0.006768 0.001220 0.023740 -0.006567 -0.012399 -0.004616 0.017014 1.695810 2.000835 0.176490 0.023074 1.436319 -0.034365 1.650276 0.000001 49 C 4.126281 1.205316 8.664931 0.115538 26.543552 0.32160151E+03 0.70747575E+04 8.029722 6.169556 -0.074662 2.007814 0.998980 25.768256 73.776489 0.627324 0.443834 -1.038076 -0.030355 -0.055392 -0.008973 0.063799 0.005323 0.015871 -0.040640 -0.049592 0.063604 -0.045575 -0.013627 0.059202 9.151950 11.216659 -0.963364 -1.194127 7.116092 3.710589 9.123099 -0.000001 50 C 5.179340 0.681443 7.970579 -0.170670 32.571185 0.42242698E+03 0.98954160E+04 8.988766 6.933761 0.138436 2.034273 0.999038 29.029691 84.283658 0.612641 0.426793 -1.053900 -0.005057 -0.016202 0.022291 0.028017 0.003766 0.009047 -0.029123 0.014315 0.021693 -0.034147 0.004419 0.029728 10.319707 11.571272 -2.196806 -2.166279 9.003122 4.816559 10.384727 -0.000005 51 C 4.985289 -0.181881 6.963243 0.115441 33.070083 0.37383675E+03 0.84619600E+04 9.146040 6.557582 -0.149978 1.978042 0.999329 25.706942 72.475849 0.627307 0.431357 -1.055044 -0.001025 -0.006880 -0.000216 0.006959 -0.001961 0.003057 -0.014556 -0.001570 0.028246 -0.013265 -0.006025 0.019289 11.194877 14.457123 -3.774282 -3.306865 9.201540 4.647258 9.925969 -0.000002 52 C 3.679480 -0.463069 6.684450 -0.187023 33.162574 0.44804409E+03 0.10661700E+05 9.120522 7.171880 -0.046058 1.964975 0.998789 29.920834 87.840395 0.597894 0.430503 -1.050579 0.000305 0.008759 0.005515 0.010355 0.001089 0.006352 -0.004041 -0.029906 0.055173 -0.025167 0.004831 0.020335 10.281061 13.981994 -2.048366 -1.838727 7.905117 3.384133 8.956073 -0.000003 53 C 2.664848 0.099202 7.414309 0.095371 25.981523 0.32182109E+03 0.70561610E+04 7.781854 6.085285 0.162859 2.075498 0.999656 25.840296 73.024162 0.647401 0.431498 -1.049067 0.028940 0.022202 0.033600 0.049593 0.011272 0.022391 -0.027424 -0.011983 0.023779 -0.040894 0.005982 0.034913 8.762585 11.102526 -1.142641 -1.667233 6.793185 3.203695 8.392043 0.000000 54 C -0.243921 3.301091 7.681266 0.116915 24.251784 0.30760347E+03 0.66577935E+04 7.395188 5.930643 0.339456 2.145295 0.999718 25.075327 70.031280 0.659969 0.428789 -1.052437 0.035441 0.018992 0.025535 0.047632 0.004957 -0.027475 0.028836 0.034047 0.013324 -0.045494 0.003686 0.041808 8.180657 6.948177 0.218395 1.827273 10.333688 -2.765882 7.260105 0.000001 55 C 12.051186 4.364210 6.913271 -0.180184 31.231079 0.42490295E+03 0.99433694E+04 8.671296 6.930603 0.221560 2.054973 0.999525 29.069540 83.678630 0.617417 0.423920 -1.058293 0.010532 -0.007577 0.000876 0.013004 0.001443 0.007030 0.016081 0.041349 0.039637 -0.032910 0.008960 0.023950 9.680358 7.238325 -0.101701 1.540284 13.626720 -3.666542 8.176029 -0.000002 56 C 0.148187 5.538087 6.998750 0.117707 34.296358 0.41186223E+03 0.95513758E+04 9.448565 6.927199 -0.283092 1.932145 0.998946 26.315748 75.100980 0.604502 0.436913 -1.051656 -0.002103 -0.007308 0.001041 0.007676 -0.007476 -0.004931 0.006760 0.000193 0.011290 -0.009564 -0.003461 0.013024 11.505211 8.177148 -1.796134 2.693605 16.148602 -5.576676 10.189882 0.000001 57 C 1.203656 5.555604 7.885100 -0.185522 31.608632 0.43323752E+03 0.10188533E+05 8.745528 6.991286 0.191855 2.040430 0.999480 29.406621 84.878787 0.615604 0.423077 -1.058740 0.002108 -0.001999 0.004125 0.005045 0.014245 -0.009454 0.021396 -0.010165 0.000980 -0.030081 0.005173 0.024908 9.781725 8.245988 -1.342541 2.907281 11.654135 -4.019296 9.445053 -0.000003 58 C 1.458190 4.448579 8.639945 0.100742 25.683083 0.32921539E+03 0.72536537E+04 7.725378 6.165141 0.160710 2.074134 0.999732 25.826983 72.976225 0.642084 0.432949 -1.049017 -0.042646 -0.029407 -0.017019 0.054526 -0.003180 -0.016794 0.034533 0.045655 0.033427 -0.048931 0.007053 0.041878 8.605193 7.121663 -0.362201 2.430067 10.319682 -3.091192 8.374234 0.000001 59 C -0.850052 0.214739 9.716979 0.614893 22.886391 0.22881657E+03 0.46522403E+04 7.539943 5.415260 -0.188576 2.003768 0.999219 22.023440 61.880679 0.626829 0.480598 -1.011230 0.040873 0.025440 0.001972 0.048184 -0.057803 0.059822 -0.055949 0.012604 0.024672 -0.062479 -0.053688 0.116168 9.178209 10.793916 3.981720 -1.868024 10.598650 1.415993 6.142061 0.000001 60 C 12.288321 12.277795 9.642021 -0.034445 39.313433 0.44451455E+03 0.10430893E+05 10.045654 7.012631 -0.019462 1.999852 0.999238 27.284872 76.486380 0.629163 0.414865 -1.073143 -0.013144 -0.032697 0.005848 0.035721 -0.004371 -0.009794 -0.013093 0.004844 0.116850 -0.028407 -0.014518 0.042925 12.657593 15.097744 5.202255 -0.879273 17.660958 0.976562 5.214078 -0.000001 61 C 12.696445 10.970241 9.393474 -0.096107 33.021138 0.40484748E+03 0.93459171E+04 8.926077 6.698464 0.124157 2.013056 0.999706 28.742006 81.765225 0.638389 0.415614 -1.065168 -0.026704 -0.002949 0.020544 0.033821 -0.010885 -0.002620 0.000503 0.039760 0.013558 -0.024925 0.004086 0.020840 10.411357 10.932851 3.319987 -0.775174 15.471025 0.861134 4.830193 -0.000005 62 C 11.815726 9.913830 9.419775 -0.174991 34.652769 0.45546525E+03 0.10896038E+05 9.332828 7.182360 -0.081503 1.932508 0.999507 30.848149 91.162288 0.602813 0.424727 -1.052861 0.022788 0.031437 0.017503 0.042590 -0.030193 0.008291 0.010144 -0.016768 0.009848 -0.037018 0.006938 0.030080 10.701556 12.461271 3.470479 -1.349207 14.468475 0.545255 5.174923 -0.000005 63 C 10.490637 10.095825 9.722239 0.101480 33.830855 0.43477733E+03 0.10255640E+05 9.408433 7.128493 -0.458115 1.858520 0.998756 27.511913 80.085108 0.592448 0.438288 -1.047199 -0.037601 -0.030972 0.013326 0.050504 0.053615 -0.002887 -0.000178 -0.004154 -0.060069 -0.043805 -0.019916 0.063721 11.266181 12.202377 3.790728 -1.436177 16.062877 0.304393 5.533291 0.000004 64 C 10.063198 11.370410 10.008922 -0.175537 35.979812 0.46590767E+03 0.11206658E+05 9.647927 7.310574 -0.069601 1.949764 0.998710 30.501202 90.315771 0.591964 0.430164 -1.049756 0.025022 0.019894 0.025527 0.040908 -0.012414 -0.001237 -0.005635 0.059395 0.091313 -0.047832 0.016968 0.030863 11.492616 9.789479 3.404744 -0.982240 19.300359 0.158577 5.388011 0.000001 65 C 9.419546 -0.726737 9.948430 -0.011786 39.602958 0.44639963E+03 0.10510948E+05 10.151980 7.083628 -0.073504 1.984159 0.999042 27.296269 77.241127 0.617119 0.421521 -1.066366 0.008428 -0.050602 0.014860 0.053408 0.006402 -0.001626 -0.005584 -0.006482 0.136573 -0.029970 -0.016096 0.046066 12.624835 12.527748 1.109972 -1.089583 20.122453 0.683592 5.224305 0.000002 66 C 8.854604 0.653123 10.104922 0.634703 20.090414 0.22061486E+03 0.44614934E+04 6.996485 5.376215 -0.276652 1.976502 0.999338 22.013474 62.449844 0.616468 0.491303 -1.001899 -0.011547 0.045251 0.018741 0.050321 0.054071 0.058163 0.020767 0.104951 -0.104810 -0.062284 -0.055446 0.117730 8.058031 5.751132 -2.238717 -1.427034 12.181430 0.339422 6.241531 0.000000 67 C 10.080496 7.574299 9.661747 0.695077 19.063500 0.26522430E+03 0.55930544E+04 6.831346 5.986587 -0.344402 1.941232 0.999432 22.409206 64.042800 0.573184 0.506730 -0.998325 0.034978 -0.063522 0.011492 0.073421 0.023749 -0.006844 0.008343 0.030979 0.046086 -0.038136 0.016498 0.021638 7.326400 6.542142 -0.370566 -0.476439 8.604621 -0.147381 6.832437 0.000000 68 C 2.176219 8.560560 1.802947 0.115538 26.543570 0.32160167E+03 0.70747619E+04 8.029725 6.169558 -0.074664 2.007814 0.998980 25.768259 73.776499 0.627323 0.443834 -1.038076 0.030355 -0.005112 -0.055881 0.063799 -0.015464 -0.006410 -0.039765 -0.062184 0.025827 -0.045575 -0.013627 0.059202 9.151955 11.216669 1.124492 1.043814 8.600368 3.813707 7.638828 -0.000001 69 C 1.123160 7.904186 1.232211 -0.170670 32.571176 0.42242676E+03 0.98954095E+04 8.988764 6.933759 0.138436 2.034273 0.999038 29.029690 84.283652 0.612641 0.426793 -1.053900 0.005057 0.023360 -0.014618 0.028017 -0.008765 -0.004384 -0.027598 -0.007630 -0.044142 -0.034147 0.004419 0.029728 10.319706 11.571277 2.008822 2.341662 9.712061 4.865808 9.675779 -0.000006 70 C 1.317211 6.959105 0.301149 0.115441 33.070090 0.37383680E+03 0.84619613E+04 9.146042 6.557582 -0.149978 1.978042 0.999329 25.706943 72.475853 0.627307 0.431357 -1.055044 0.001025 0.000262 -0.006878 0.006959 -0.003186 0.001744 -0.013494 -0.016857 -0.017615 -0.013265 -0.006025 0.019290 11.194880 14.457128 3.037338 3.994394 9.279878 4.652702 9.847635 -0.000002 71 C 2.623020 6.700471 0.001315 -0.187022 33.162597 0.44804433E+03 0.10661707E+05 9.120526 7.171881 -0.046058 1.964975 0.998789 29.920834 87.840395 0.597894 0.430503 -1.050579 -0.000305 0.004895 0.009120 0.010355 -0.006261 -0.001526 -0.003129 -0.043038 0.015777 -0.025167 0.004831 0.020336 10.281066 13.982002 1.692345 2.170880 8.483076 3.424288 8.378121 -0.000003 72 C 3.637652 7.389605 0.612818 0.095371 25.981526 0.32182113E+03 0.70561621E+04 7.781855 6.085287 0.162859 2.075498 0.999656 25.840297 73.024164 0.647401 0.431498 -1.049067 -0.028940 0.031981 0.024477 0.049593 -0.021556 -0.012797 -0.026753 -0.021645 -0.005206 -0.040894 0.005982 0.034913 8.762587 11.102530 1.584035 1.255447 7.941361 3.283462 7.243869 0.000000 73 C 6.546421 7.434011 3.825510 0.116915 24.251801 0.30760361E+03 0.66577972E+04 7.395191 5.930644 0.339456 2.145295 0.999718 25.075328 70.031283 0.659969 0.428789 -1.052437 -0.035441 0.024157 0.020716 0.047632 0.027753 -0.003040 0.030197 0.014463 -0.045429 -0.045494 0.003686 0.041808 8.180662 6.948177 -1.807744 -0.344505 7.657336 -2.951823 9.936473 0.000001 74 C 6.856314 6.594183 4.832846 -0.180184 31.231084 0.42490288E+03 0.99433674E+04 8.671297 6.930602 0.221560 2.054973 0.999525 29.069538 83.678623 0.617417 0.423920 -1.058293 -0.010532 0.001399 -0.007498 0.013004 -0.006913 -0.001927 0.018727 0.003274 -0.074588 -0.032910 0.008960 0.023950 9.680361 7.238324 -1.543630 -0.005291 8.709215 -4.008180 13.093542 -0.000002 75 C 6.154313 6.598100 6.009825 0.117707 34.296382 0.41186220E+03 0.95513749E+04 9.448569 6.927198 -0.283092 1.932145 0.998946 26.315749 75.100982 0.604502 0.436913 -1.051656 0.002103 0.001545 -0.007219 0.007676 0.004401 0.007800 0.007092 -0.004586 -0.003048 -0.009564 -0.003461 0.013024 11.505220 8.177150 -2.811615 1.605142 10.989650 -5.935097 15.348858 0.000001 76 C 5.098844 7.481105 6.088728 -0.185522 31.608646 0.43323757E+03 0.10188534E+05 8.745531 6.991286 0.191855 2.040430 0.999480 29.406619 84.878781 0.615604 0.423077 -1.058740 -0.002108 0.004253 -0.001708 0.005045 0.010419 -0.013555 0.020873 -0.002636 0.023567 -0.030081 0.005173 0.024908 9.781731 8.245990 -2.993339 1.137827 10.011453 -4.133426 11.087749 -0.000003 77 C 4.844310 8.310858 5.036680 0.100742 25.683088 0.32921542E+03 0.72536546E+04 7.725379 6.165141 0.160709 2.074134 0.999732 25.826991 72.976253 0.642085 0.432949 -1.049017 0.042646 -0.014940 -0.030516 0.054526 0.016534 0.004336 0.036935 0.011079 -0.070302 -0.048931 0.007053 0.041878 8.605194 7.121665 -2.449327 0.192913 8.811024 -3.196004 9.882894 0.000001 78 C 7.152552 9.678731 0.887666 0.614893 22.886392 0.22881665E+03 0.46522425E+04 7.539943 5.415261 -0.188576 2.003768 0.999219 22.023440 61.880681 0.626829 0.480599 -1.011230 -0.040873 0.000205 0.025515 0.048184 -0.063684 0.053518 -0.054123 -0.013681 -0.054184 -0.062479 -0.053688 0.116168 9.178209 10.793913 2.139488 -3.842676 5.967668 1.094270 10.773046 0.000001 79 C 6.619179 8.767914 12.916520 -0.034445 39.313419 0.44451450E+03 0.10430891E+05 10.045652 7.012631 -0.019462 1.999852 0.999238 27.284872 76.486381 0.629163 0.414865 -1.073143 0.013144 0.008100 -0.032213 0.035721 0.009468 0.005039 -0.008761 -0.057521 -0.070247 -0.028407 -0.014518 0.042925 12.657590 15.097734 1.237705 -5.128804 5.138826 0.106614 17.736210 -0.000001 80 C 6.211055 8.610586 11.594885 -0.096107 33.021127 0.40484728E+03 0.93459114E+04 8.926075 6.698462 0.124157 2.013056 0.999706 28.742004 81.765219 0.638389 0.415614 -1.065168 0.026704 0.020699 -0.001519 0.033821 0.001859 0.011041 0.002341 0.013298 -0.065826 -0.024925 0.004086 0.020840 10.411354 10.932850 1.003407 -3.258275 4.762227 0.117162 15.538984 -0.000005 81 C 7.091774 8.710040 10.542837 -0.174991 34.652793 0.45546555E+03 0.10896047E+05 9.332832 7.182362 -0.081503 1.932508 0.999507 30.848148 91.162284 0.602813 0.424727 -1.052861 -0.022788 0.015282 0.032575 0.042590 -0.010364 0.029546 0.009808 -0.011922 0.024385 -0.037018 0.006938 0.030080 10.701562 12.461278 1.586489 -3.368633 5.144168 -0.102533 14.499241 -0.000005 82 C 8.416863 8.999163 10.745356 0.101480 33.830851 0.43477727E+03 0.10255638E+05 9.408432 7.128492 -0.458115 1.858520 0.998756 27.511914 80.085110 0.592448 0.438288 -1.047199 0.037601 0.015440 -0.029974 0.050504 0.006596 -0.053286 -0.002396 0.027778 0.035729 -0.043805 -0.019916 0.063721 11.266180 12.202377 1.695442 -3.682082 5.541776 -0.426538 16.054387 0.000004 83 C 8.844302 9.196821 12.036745 -0.175537 35.979797 0.46590760E+03 0.11206656E+05 9.647924 7.310574 -0.069601 1.949764 0.998710 30.501204 90.315782 0.591964 0.430164 -1.049756 -0.025022 0.024087 0.021615 0.040908 0.000374 0.012469 -0.000371 -0.016376 -0.136002 -0.047832 0.016968 0.030864 11.492612 9.789479 1.215848 -3.328480 5.432908 -0.804836 19.255449 0.000000 84 C 9.487954 9.974875 -0.035507 -0.011786 39.602957 0.44639983E+03 0.10510953E+05 10.151981 7.083630 -0.073504 1.984159 0.999042 27.296270 77.241134 0.617119 0.421521 -1.066366 -0.008428 0.018331 -0.049451 0.053408 0.002066 -0.006274 -0.001033 -0.071987 -0.059943 -0.029970 -0.016096 0.046066 12.624835 12.527749 1.163892 -1.031795 5.201340 -0.353023 20.145417 0.000002 85 C 10.052896 10.035359 1.351882 0.634703 20.090397 0.22061472E+03 0.44614901E+04 6.996482 5.376214 -0.276653 1.976501 0.999338 22.013474 62.449850 0.616468 0.491304 -1.001899 0.011547 0.015560 0.046441 0.050321 -0.054276 -0.057972 0.020572 0.107752 -0.096405 -0.062284 -0.055446 0.117730 8.058026 5.751130 1.268448 2.332232 6.223127 -0.074517 12.199821 0.000000 86 C 8.827004 9.113572 8.225701 0.695077 19.063504 0.26522437E+03 0.55930562E+04 6.831347 5.986588 -0.344402 1.941232 0.999432 22.409206 64.042799 0.573184 0.506730 -0.998325 -0.034978 0.015867 -0.062573 0.073421 0.008474 -0.023217 0.010927 -0.006215 -0.065496 -0.038136 0.016498 0.021638 7.326401 6.542142 0.449613 0.402694 6.861331 -0.268492 8.575730 0.000000 87 C 8.478719 11.063373 4.485670 0.115538 26.543554 0.32160154E+03 0.70747584E+04 8.029723 6.169557 -0.074662 2.007814 0.998980 25.768258 73.776499 0.627323 0.443835 -1.038076 0.030355 0.055392 0.008973 0.063799 0.005323 0.015871 -0.040640 -0.049592 0.063604 -0.045575 -0.013627 0.059202 9.151951 11.216660 -0.963364 -1.194127 7.116093 3.710589 9.123100 -0.000001 88 C 7.425660 11.587246 5.180022 -0.170670 32.571183 0.42242696E+03 0.98954154E+04 8.988766 6.933761 0.138436 2.034273 0.999038 29.029690 84.283653 0.612641 0.426793 -1.053900 0.005057 0.016202 -0.022291 0.028017 0.003766 0.009047 -0.029123 0.014315 0.021693 -0.034147 0.004419 0.029728 10.319707 11.571272 -2.196806 -2.166279 9.003121 4.816559 10.384727 -0.000006 89 C 7.619711 12.450570 6.187358 0.115442 33.070076 0.37383666E+03 0.84619573E+04 9.146039 6.557580 -0.149978 1.978042 0.999329 25.706938 72.475833 0.627308 0.431357 -1.055044 0.001025 0.006880 0.000216 0.006959 -0.001961 0.003057 -0.014556 -0.001570 0.028246 -0.013265 -0.006025 0.019289 11.194875 14.457120 -3.774281 -3.306864 9.201538 4.647257 9.925967 -0.000002 90 C 7.392838 -0.450540 6.466151 -0.187023 33.162577 0.44804414E+03 0.10661702E+05 9.120523 7.171880 -0.046058 1.964975 0.998789 29.920836 87.840402 0.597894 0.430503 -1.050579 -0.000305 -0.008759 -0.005515 0.010355 0.001089 0.006352 -0.004041 -0.029906 0.055173 -0.025167 0.004831 0.020335 10.281062 13.981994 -2.048366 -1.838727 7.905118 3.384134 8.956074 -0.000003 91 C 9.940152 12.169487 5.736292 0.095371 25.981533 0.32182125E+03 0.70561655E+04 7.781856 6.085287 0.162858 2.075497 0.999656 25.840302 73.024186 0.647401 0.431498 -1.049067 -0.028940 -0.022202 -0.033600 0.049593 0.011272 0.022391 -0.027424 -0.011983 0.023779 -0.040894 0.005982 0.034913 8.762587 11.102529 -1.142642 -1.667234 6.793187 3.203696 8.392046 0.000000 92 C 12.848921 8.967598 5.469335 0.116915 24.251796 0.30760366E+03 0.66577988E+04 7.395191 5.930645 0.339455 2.145295 0.999718 25.075335 70.031313 0.659969 0.428789 -1.052437 -0.035441 -0.018992 -0.025535 0.047632 0.004957 -0.027475 0.028836 0.034047 0.013324 -0.045494 0.003686 0.041808 8.180660 6.948180 0.218393 1.827274 10.333692 -2.765884 7.260109 0.000001 93 C 0.553814 7.904479 6.237330 -0.180184 31.231083 0.42490302E+03 0.99433715E+04 8.671297 6.930603 0.221559 2.054973 0.999525 29.069543 83.678644 0.617417 0.423920 -1.058293 -0.010532 0.007577 -0.000876 0.013004 0.001443 0.007030 0.016081 0.041349 0.039637 -0.032910 0.008960 0.023950 9.680359 7.238326 -0.101702 1.540285 13.626722 -3.666543 8.176030 -0.000002 94 C 12.456813 6.730602 6.151851 0.117708 34.296350 0.41186212E+03 0.95513726E+04 9.448564 6.927198 -0.283092 1.932145 0.998946 26.315744 75.100967 0.604502 0.436913 -1.051656 0.002103 0.007308 -0.001041 0.007676 -0.007476 -0.004931 0.006760 0.000193 0.011290 -0.009564 -0.003461 0.013024 11.505209 8.177147 -1.796134 2.693604 16.148600 -5.576675 10.189881 0.000001 95 C 11.401344 6.713085 5.265501 -0.185522 31.608631 0.43323751E+03 0.10188533E+05 8.745528 6.991285 0.191855 2.040430 0.999480 29.406621 84.878784 0.615604 0.423077 -1.058740 -0.002108 0.001999 -0.004125 0.005045 0.014245 -0.009454 0.021396 -0.010165 0.000980 -0.030081 0.005173 0.024908 9.781725 8.245988 -1.342541 2.907280 11.654134 -4.019295 9.445052 -0.000003 96 C 11.146810 7.820110 4.510656 0.100742 25.683086 0.32921546E+03 0.72536554E+04 7.725379 6.165142 0.160710 2.074134 0.999732 25.826985 72.976233 0.642084 0.432949 -1.049016 0.042646 0.029407 0.017019 0.054526 -0.003180 -0.016795 0.034533 0.045655 0.033427 -0.048931 0.007053 0.041878 8.605194 7.121663 -0.362201 2.430067 10.319683 -3.091192 8.374235 0.000000 97 C 13.455052 12.053950 3.433622 0.614893 22.886391 0.22881657E+03 0.46522403E+04 7.539942 5.415260 -0.188576 2.003768 0.999219 22.023440 61.880678 0.626829 0.480598 -1.011230 -0.040873 -0.025440 -0.001972 0.048184 -0.057803 0.059822 -0.055949 0.012604 0.024672 -0.062479 -0.053688 0.116168 9.178209 10.793916 3.981720 -1.868024 10.598650 1.415993 6.142061 0.000001 98 C 0.316679 -0.009106 3.508580 -0.034445 39.313430 0.44451451E+03 0.10430892E+05 10.045653 7.012630 -0.019462 1.999852 0.999238 27.284871 76.486375 0.629163 0.414865 -1.073143 0.013144 0.032697 -0.005848 0.035721 -0.004371 -0.009794 -0.013093 0.004844 0.116850 -0.028407 -0.014518 0.042925 12.657592 15.097743 5.202255 -0.879273 17.660957 0.976562 5.214077 -0.000001 99 C -0.091445 1.298448 3.757127 -0.096107 33.021142 0.40484755E+03 0.93459192E+04 8.926078 6.698464 0.124157 2.013056 0.999706 28.742008 81.765233 0.638389 0.415614 -1.065168 0.026704 0.002949 -0.020544 0.033821 -0.010885 -0.002620 0.000502 0.039759 0.013558 -0.024925 0.004086 0.020840 10.411358 10.932852 3.319987 -0.775174 15.471027 0.861134 4.830194 -0.000006 100 C 0.789274 2.354859 3.730826 -0.174991 34.652768 0.45546522E+03 0.10896037E+05 9.332828 7.182360 -0.081504 1.932508 0.999507 30.848149 91.162291 0.602813 0.424727 -1.052861 -0.022788 -0.031437 -0.017503 0.042590 -0.030193 0.008291 0.010144 -0.016768 0.009848 -0.037018 0.006938 0.030080 10.701557 12.461271 3.470479 -1.349207 14.468476 0.545256 5.174923 -0.000005 101 C 2.114363 2.172864 3.428362 0.101480 33.830857 0.43477737E+03 0.10255641E+05 9.408433 7.128493 -0.458114 1.858520 0.998756 27.511914 80.085110 0.592448 0.438288 -1.047199 0.037601 0.030972 -0.013326 0.050504 0.053615 -0.002887 -0.000178 -0.004154 -0.060069 -0.043805 -0.019916 0.063721 11.266182 12.202377 3.790728 -1.436177 16.062877 0.304394 5.533291 0.000004 102 C 2.541802 0.898279 3.141679 -0.175538 35.979815 0.46590772E+03 0.11206660E+05 9.647927 7.310574 -0.069601 1.949764 0.998710 30.501204 90.315781 0.591964 0.430164 -1.049756 -0.025022 -0.019894 -0.025527 0.040908 -0.012413 -0.001237 -0.005635 0.059395 0.091312 -0.047832 0.016968 0.030863 11.492617 9.789480 3.404744 -0.982240 19.300361 0.158577 5.388012 0.000000 103 C 1.652772 -0.186872 3.202171 -0.011786 39.602960 0.44639966E+03 0.10510948E+05 10.151980 7.083628 -0.073504 1.984159 0.999042 27.296270 77.241130 0.617119 0.421521 -1.066366 -0.008428 0.050602 -0.014860 0.053408 0.006402 -0.001626 -0.005584 -0.006482 0.136573 -0.029970 -0.016096 0.046066 12.624836 12.527748 1.109972 -1.089583 20.122454 0.683592 5.224305 0.000002 104 C 3.750396 11.615566 3.045679 0.634703 20.090411 0.22061481E+03 0.44614925E+04 6.996485 5.376215 -0.276653 1.976502 0.999338 22.013473 62.449846 0.616468 0.491304 -1.001899 0.011547 -0.045251 -0.018741 0.050321 0.054071 0.058163 0.020767 0.104951 -0.104810 -0.062284 -0.055446 0.117730 8.058031 5.751132 -2.238717 -1.427034 12.181431 0.339422 6.241531 0.000000 105 C 2.524504 4.694390 3.488854 0.695076 19.063503 0.26522434E+03 0.55930554E+04 6.831346 5.986587 -0.344402 1.941232 0.999432 22.409208 64.042806 0.573184 0.506730 -0.998325 -0.034978 0.063522 -0.011492 0.073421 0.023749 -0.006844 0.008343 0.030979 0.046087 -0.038136 0.016498 0.021638 7.326401 6.542142 -0.370566 -0.476439 8.604622 -0.147382 6.832437 0.000001 106 C 10.428781 3.708129 11.347654 0.115538 26.543573 0.32160172E+03 0.70747631E+04 8.029726 6.169559 -0.074664 2.007813 0.998980 25.768261 73.776509 0.627323 0.443835 -1.038076 -0.030355 0.005113 0.055881 0.063799 -0.015464 -0.006410 -0.039765 -0.062184 0.025827 -0.045575 -0.013627 0.059202 9.151956 11.216670 1.124492 1.043814 8.600369 3.813707 7.638829 -0.000001 107 C 11.481840 4.364503 11.918390 -0.170670 32.571177 0.42242677E+03 0.98954098E+04 8.988764 6.933759 0.138436 2.034273 0.999038 29.029690 84.283654 0.612641 0.426793 -1.053900 -0.005057 -0.023360 0.014618 0.028017 -0.008765 -0.004384 -0.027598 -0.007630 -0.044142 -0.034147 0.004419 0.029728 10.319706 11.571278 2.008822 2.341662 9.712061 4.865808 9.675779 -0.000006 108 C 11.287789 5.309584 12.849452 0.115442 33.070083 0.37383670E+03 0.84619585E+04 9.146040 6.557581 -0.149978 1.978042 0.999329 25.706939 72.475840 0.627307 0.431357 -1.055044 -0.001025 -0.000262 0.006878 0.006959 -0.003186 0.001744 -0.013494 -0.016857 -0.017615 -0.013265 -0.006025 0.019290 11.194879 14.457126 3.037338 3.994393 9.279877 4.652701 9.847633 -0.000002 109 C 11.514662 6.481827 -0.001315 -0.187023 33.162601 0.44804438E+03 0.10661709E+05 9.120527 7.171882 -0.046058 1.964975 0.998789 29.920836 87.840403 0.597894 0.430503 -1.050579 0.000305 -0.004895 -0.009120 0.010355 -0.006261 -0.001526 -0.003129 -0.043038 0.015778 -0.025167 0.004831 0.020335 10.281067 13.982003 1.692345 2.170880 8.483077 3.424288 8.378122 -0.000003 110 C 8.967348 4.879084 12.537783 0.095371 25.981531 0.32182121E+03 0.70561643E+04 7.781856 6.085288 0.162858 2.075497 0.999656 25.840300 73.024177 0.647401 0.431498 -1.049067 0.028940 -0.031981 -0.024477 0.049593 -0.021556 -0.012797 -0.026753 -0.021645 -0.005206 -0.040894 0.005982 0.034913 8.762588 11.102532 1.584035 1.255447 7.941362 3.283462 7.243870 0.000000 111 C 6.058579 4.834678 9.325091 0.116914 24.251810 0.30760377E+03 0.66578016E+04 7.395194 5.930647 0.339455 2.145295 0.999718 25.075334 70.031310 0.659968 0.428789 -1.052437 0.035441 -0.024157 -0.020716 0.047632 0.027753 -0.003040 0.030197 0.014463 -0.045429 -0.045494 0.003686 0.041808 8.180665 6.948180 -1.807745 -0.344504 7.657340 -2.951825 9.936476 0.000001 112 C 5.748686 5.674506 8.317755 -0.180184 31.231088 0.42490295E+03 0.99433695E+04 8.671298 6.930603 0.221560 2.054973 0.999525 29.069541 83.678634 0.617417 0.423920 -1.058293 0.010532 -0.001399 0.007498 0.013004 -0.006913 -0.001927 0.018727 0.003274 -0.074588 -0.032910 0.008960 0.023950 9.680362 7.238325 -1.543630 -0.005291 8.709216 -4.008180 13.093543 -0.000002 113 C 6.450687 5.670589 7.140776 0.117708 34.296372 0.41186206E+03 0.95513708E+04 9.448568 6.927197 -0.283092 1.932145 0.998946 26.315744 75.100966 0.604502 0.436913 -1.051656 -0.002103 -0.001545 0.007219 0.007676 0.004401 0.007800 0.007092 -0.004586 -0.003048 -0.009564 -0.003461 0.013024 11.505218 8.177149 -2.811615 1.605141 10.989648 -5.935096 15.348855 0.000001 114 C 7.506156 4.787584 7.061873 -0.185522 31.608646 0.43323757E+03 0.10188534E+05 8.745531 6.991286 0.191855 2.040430 0.999480 29.406619 84.878779 0.615604 0.423077 -1.058740 0.002108 -0.004253 0.001708 0.005045 0.010419 -0.013555 0.020873 -0.002636 0.023567 -0.030081 0.005173 0.024908 9.781730 8.245990 -2.993339 1.137827 10.011452 -4.133425 11.087749 -0.000003 115 C 7.760690 3.957831 8.113921 0.100742 25.683088 0.32921543E+03 0.72536547E+04 7.725379 6.165142 0.160709 2.074134 0.999732 25.826991 72.976254 0.642084 0.432949 -1.049016 -0.042646 0.014940 0.030515 0.054526 0.016534 0.004336 0.036935 0.011079 -0.070302 -0.048931 0.007054 0.041878 8.605194 7.121665 -2.449327 0.192913 8.811024 -3.196004 9.882895 0.000001 116 C 5.452448 2.589958 12.262935 0.614893 22.886389 0.22881662E+03 0.46522417E+04 7.539942 5.415261 -0.188576 2.003768 0.999219 22.023438 61.880673 0.626829 0.480599 -1.011230 0.040873 -0.000205 -0.025515 0.048184 -0.063684 0.053518 -0.054123 -0.013681 -0.054184 -0.062479 -0.053688 0.116168 9.178208 10.793912 2.139488 -3.842675 5.967668 1.094270 10.773044 0.000001 117 C 5.985821 3.500775 0.234081 -0.034445 39.313414 0.44451444E+03 0.10430890E+05 10.045651 7.012630 -0.019462 1.999852 0.999238 27.284870 76.486372 0.629163 0.414865 -1.073143 -0.013144 -0.008100 0.032213 0.035721 0.009468 0.005039 -0.008761 -0.057521 -0.070247 -0.028407 -0.014518 0.042925 12.657588 15.097732 1.237704 -5.128803 5.138825 0.106614 17.736208 -0.000001 118 C 6.393945 3.658103 1.555716 -0.096107 33.021126 0.40484728E+03 0.93459114E+04 8.926075 6.698462 0.124157 2.013056 0.999706 28.742003 81.765218 0.638389 0.415614 -1.065168 -0.026704 -0.020699 0.001519 0.033821 0.001860 0.011041 0.002341 0.013298 -0.065826 -0.024925 0.004086 0.020840 10.411354 10.932850 1.003407 -3.258275 4.762228 0.117162 15.538984 -0.000005 119 C 5.513226 3.558649 2.607764 -0.174991 34.652792 0.45546554E+03 0.10896046E+05 9.332832 7.182362 -0.081503 1.932508 0.999507 30.848148 91.162287 0.602813 0.424727 -1.052861 0.022788 -0.015282 -0.032575 0.042590 -0.010364 0.029546 0.009808 -0.011922 0.024385 -0.037019 0.006938 0.030080 10.701562 12.461279 1.586489 -3.368633 5.144168 -0.102533 14.499241 -0.000005 120 C 4.188137 3.269526 2.405245 0.101480 33.830849 0.43477725E+03 0.10255638E+05 9.408431 7.128492 -0.458114 1.858520 0.998756 27.511913 80.085105 0.592448 0.438288 -1.047199 -0.037601 -0.015440 0.029974 0.050504 0.006596 -0.053286 -0.002396 0.027778 0.035729 -0.043805 -0.019916 0.063721 11.266179 12.202376 1.695442 -3.682081 5.541776 -0.426538 16.054385 0.000004 121 C 3.760698 3.071868 1.113856 -0.175538 35.979801 0.46590765E+03 0.11206658E+05 9.647925 7.310574 -0.069601 1.949764 0.998710 30.501206 90.315791 0.591964 0.430164 -1.049756 0.025022 -0.024087 -0.021615 0.040908 0.000374 0.012469 -0.000371 -0.016376 -0.136002 -0.047832 0.016968 0.030864 11.492613 9.789480 1.215848 -3.328480 5.432908 -0.804836 19.255451 0.000000 122 C 4.649728 3.207423 0.035507 -0.011787 39.602954 0.44639979E+03 0.10510952E+05 10.151980 7.083630 -0.073504 1.984159 0.999042 27.296269 77.241126 0.617119 0.421521 -1.066366 0.008429 -0.018331 0.049451 0.053408 0.002066 -0.006274 -0.001033 -0.071987 -0.059943 -0.029970 -0.016096 0.046066 12.624834 12.527748 1.163892 -1.031795 5.201340 -0.353023 20.145415 0.000002 123 C 2.552104 2.233330 11.798719 0.634703 20.090395 0.22061469E+03 0.44614894E+04 6.996482 5.376214 -0.276652 1.976502 0.999338 22.013472 62.449841 0.616468 0.491304 -1.001899 -0.011547 -0.015560 -0.046441 0.050321 -0.054276 -0.057972 0.020572 0.107752 -0.096406 -0.062284 -0.055446 0.117730 8.058025 5.751129 1.268448 2.332232 6.223127 -0.074517 12.199820 0.000000 124 C 3.777996 3.155117 4.924900 0.695076 19.063506 0.26522440E+03 0.55930570E+04 6.831347 5.986588 -0.344402 1.941232 0.999432 22.409208 64.042807 0.573184 0.506730 -0.998325 0.034978 -0.015867 0.062573 0.073421 0.008474 -0.023217 0.010927 -0.006215 -0.065496 -0.038136 0.016498 0.021638 7.326402 6.542142 0.449613 0.402694 6.861331 -0.268492 8.575731 0.000001 125 C 9.453750 8.965958 9.610459 -0.309092 35.113647 0.47180102E+03 0.11408730E+05 10.885738 8.459660 -0.478210 1.826595 0.995077 32.017474 95.729716 0.445297 0.568824 -0.976821 -0.000000 0.071207 0.076326 0.104384 0.014243 -0.013288 0.012726 0.043272 -0.039736 -0.033073 -0.001372 0.034445 13.106519 11.293857 2.350815 -2.193164 14.113868 -1.454077 13.911832 0.000001 126 C 3.151250 3.302731 3.540142 -0.309092 35.113642 0.47180094E+03 0.11408727E+05 10.885737 8.459659 -0.478210 1.826595 0.995077 32.017469 95.729695 0.445297 0.568824 -0.976821 -0.000000 -0.071207 -0.076326 0.104384 0.014243 -0.013288 0.012726 0.043272 -0.039736 -0.033073 -0.001372 0.034445 13.106517 11.293856 2.350815 -2.193163 14.113866 -1.454076 13.911829 0.000000 127 N 2.873925 0.908270 8.434138 -0.203840 32.980177 0.45827955E+03 0.10728161E+05 8.592071 6.913920 0.070787 2.066374 0.998663 26.705740 72.365457 0.668901 0.391156 -1.100015 0.101571 -0.074708 -0.055654 0.137824 0.040338 0.051786 -0.008516 -0.018865 0.043111 -0.074116 0.014576 0.059540 9.699996 12.417830 -0.603351 -1.267864 7.242469 3.386834 9.439688 0.000000 128 N 0.763803 3.307044 8.553808 -0.198646 32.538049 0.49972630E+03 0.11944194E+05 8.506901 7.249079 0.027938 2.048931 0.998560 27.039783 73.830241 0.649855 0.394334 -1.098729 -0.031075 0.111426 -0.077816 0.139416 0.033335 0.008981 0.050170 0.056465 -0.033519 -0.071090 0.007097 0.063993 9.220643 8.408161 0.034481 2.371464 10.966317 -2.394766 8.287450 -0.000001 129 N 3.428575 8.350909 1.490621 -0.203840 32.980180 0.45827959E+03 0.10728162E+05 8.592071 6.913920 0.070789 2.066375 0.998663 26.705741 72.365459 0.668901 0.391156 -1.100015 -0.101571 -0.050342 -0.078386 0.137824 -0.048865 -0.043831 -0.007597 -0.032108 0.003386 -0.074116 0.014577 0.059540 9.699997 12.417835 1.223004 0.689777 8.960808 3.506211 7.721348 0.000000 130 N 5.538697 8.304043 3.891920 -0.198646 32.538064 0.49972654E+03 0.11944201E+05 8.506905 7.249082 0.027936 2.048930 0.998560 27.039786 73.830255 0.649855 0.394335 -1.098729 0.031075 -0.085351 0.105765 0.139416 -0.006649 -0.033877 0.050482 0.051984 -0.046961 -0.071090 0.007097 0.063993 9.220648 8.408162 -2.363374 -0.198750 8.631467 -2.556981 10.622313 -0.000001 131 N 9.731075 11.360419 4.716463 -0.203840 32.980176 0.45827951E+03 0.10728160E+05 8.592071 6.913920 0.070787 2.066374 0.998663 26.705739 72.365456 0.668901 0.391156 -1.100015 -0.101571 0.074708 0.055654 0.137824 0.040338 0.051786 -0.008516 -0.018865 0.043111 -0.074116 0.014576 0.059540 9.699996 12.417830 -0.603351 -1.267864 7.242470 3.386834 9.439688 0.000000 132 N 11.841197 8.961645 4.596793 -0.198646 32.538048 0.49972628E+03 0.11944193E+05 8.506901 7.249079 0.027938 2.048931 0.998560 27.039783 73.830242 0.649855 0.394334 -1.098729 0.031075 -0.111426 0.077816 0.139416 0.033335 0.008981 0.050170 0.056465 -0.033519 -0.071090 0.007097 0.063993 9.220643 8.408160 0.034481 2.371464 10.966317 -2.394767 8.287450 -0.000001 133 N 9.176425 3.917780 11.659980 -0.203840 32.980179 0.45827957E+03 0.10728161E+05 8.592071 6.913920 0.070789 2.066375 0.998663 26.705741 72.365457 0.668901 0.391155 -1.100015 0.101571 0.050342 0.078386 0.137824 -0.048865 -0.043831 -0.007597 -0.032108 0.003386 -0.074116 0.014577 0.059540 9.699997 12.417834 1.223003 0.689777 8.960808 3.506211 7.721348 0.000000 134 N 7.066303 3.964646 9.258681 -0.198646 32.538063 0.49972652E+03 0.11944200E+05 8.506904 7.249081 0.027935 2.048930 0.998560 27.039786 73.830255 0.649855 0.394335 -1.098729 -0.031075 0.085351 -0.105765 0.139416 -0.006649 -0.033877 0.050482 0.051984 -0.046961 -0.071090 0.007097 0.063993 9.220647 8.408162 -2.363374 -0.198750 8.631467 -2.556981 10.622313 -0.000001 135 O -1.021113 1.152299 10.521007 -0.582929 34.003412 0.52827782E+03 0.12643019E+05 8.338865 7.126046 0.578649 2.232365 0.996455 27.884264 73.115364 0.709989 0.360467 -1.137913 -0.016006 -0.008762 -0.000543 0.018256 -0.069039 0.037934 0.034519 -0.051614 0.021514 -0.101203 0.030107 0.071096 9.138763 7.709284 0.071818 -0.568703 11.865410 3.964187 7.841597 -0.000005 136 O 0.027701 0.152521 8.925707 -0.547970 35.191842 0.47867083E+03 0.11202871E+05 8.568698 6.765304 0.384789 2.187166 0.996635 26.927120 70.354423 0.729869 0.358566 -1.136771 -0.013557 0.016612 0.039406 0.044862 -0.000236 0.003965 -0.048838 0.064459 0.007871 -0.067580 0.029376 0.038204 10.013527 14.617333 2.948248 -4.382013 7.633347 -0.210385 7.789902 -0.000001 137 O 9.055882 1.486497 9.258812 -0.635989 34.940382 0.56998601E+03 0.13897764E+05 8.441652 7.371684 0.613564 2.225117 0.997230 28.647468 75.729529 0.702627 0.357520 -1.140666 0.013057 -0.001778 0.051276 0.052942 0.040464 0.053868 -0.047905 0.008688 -0.040694 -0.096289 0.042046 0.054243 9.224848 6.783727 -0.490887 0.065804 12.825967 -2.804661 8.064848 -0.000002 138 O 8.214982 0.913711 11.074910 -0.527377 28.183117 0.43099193E+03 0.98368117E+04 7.288357 6.394426 0.412824 2.197725 0.997199 26.574556 68.817297 0.754320 0.355767 -1.137730 0.010807 0.022523 -0.024265 0.034826 -0.005200 -0.001941 0.055032 0.039361 -0.034825 -0.067846 0.024153 0.043693 7.703059 6.905948 -2.193086 -2.450727 8.614446 1.814778 7.588782 -0.000002 139 O 7.323613 10.415848 1.878695 -0.582929 34.003412 0.52827778E+03 0.12643018E+05 8.338865 7.126045 0.578649 2.232365 0.996455 27.884263 73.115359 0.709989 0.360467 -1.137913 0.016006 0.000066 -0.008779 0.018256 -0.042628 0.066244 0.033147 -0.031863 0.080766 -0.101203 0.030107 0.071096 9.138763 7.709284 0.572314 -0.032229 7.312766 3.647903 12.394240 -0.000005 140 O 6.274799 8.893674 0.770757 -0.547970 35.191832 0.47867071E+03 0.11202867E+05 8.568696 6.765303 0.384789 2.187166 0.996635 26.927119 70.354418 0.729869 0.358566 -1.136771 0.013557 0.038160 0.019303 0.044862 -0.003972 -0.000039 -0.045868 0.021715 -0.120363 -0.067580 0.029376 0.038204 10.013524 14.617326 4.575803 -2.637457 7.818239 -0.197537 7.605007 -0.000001 141 O 9.851618 9.133526 2.124611 -0.635989 34.940363 0.56998565E+03 0.13897753E+05 8.441648 7.371682 0.613564 2.225117 0.997230 28.647467 75.729526 0.702627 0.357520 -1.140666 -0.013057 0.051276 0.001780 0.052942 -0.050934 -0.044100 -0.048551 0.017990 -0.012790 -0.096289 0.042046 0.054243 9.224843 6.783725 -0.099665 0.485144 8.475540 -3.106894 12.415263 -0.000002 142 O 10.692518 10.984954 1.679069 -0.527377 28.183127 0.43099206E+03 0.98368157E+04 7.288359 6.394427 0.412822 2.197724 0.997199 26.574562 68.817321 0.754320 0.355767 -1.137729 -0.010807 -0.025768 0.020787 0.034826 0.001576 0.005322 0.054660 0.044713 -0.018767 -0.067846 0.024153 0.043693 7.703060 6.905950 2.292842 2.357662 7.342766 1.726430 8.860465 -0.000003 143 O 1.021113 11.116390 2.629594 -0.582929 34.003415 0.52827787E+03 0.12643021E+05 8.338866 7.126046 0.578649 2.232365 0.996455 27.884265 73.115368 0.709989 0.360467 -1.137913 0.016006 0.008762 0.000543 0.018256 -0.069040 0.037934 0.034519 -0.051614 0.021514 -0.101203 0.030107 0.071096 9.138764 7.709284 0.071818 -0.568703 11.865410 3.964187 7.841597 -0.000005 144 O 12.577299 12.116168 4.224894 -0.547970 35.191841 0.47867081E+03 0.11202870E+05 8.568699 6.765304 0.384788 2.187166 0.996635 26.927119 70.354421 0.729869 0.358566 -1.136771 0.013557 -0.016612 -0.039406 0.044862 -0.000236 0.003965 -0.048838 0.064459 0.007870 -0.067580 0.029376 0.038204 10.013527 14.617333 2.948248 -4.382013 7.633347 -0.210385 7.789902 -0.000001 145 O 3.549118 10.782192 3.891789 -0.635989 34.940378 0.56998593E+03 0.13897761E+05 8.441651 7.371683 0.613564 2.225117 0.997230 28.647466 75.729522 0.702627 0.357520 -1.140666 -0.013057 0.001778 -0.051276 0.052942 0.040464 0.053868 -0.047905 0.008688 -0.040694 -0.096289 0.042046 0.054243 9.224847 6.783727 -0.490887 0.065804 12.825966 -2.804660 8.064848 -0.000002 146 O 4.390018 11.354978 2.075691 -0.527377 28.183130 0.43099217E+03 0.98368185E+04 7.288360 6.394428 0.412823 2.197724 0.997199 26.574562 68.817319 0.754320 0.355767 -1.137730 -0.010807 -0.022523 0.024265 0.034826 -0.005200 -0.001941 0.055032 0.039361 -0.034825 -0.067846 0.024153 0.043693 7.703061 6.905950 -2.193087 -2.450728 8.614449 1.814778 7.588784 -0.000002 147 O 5.281387 1.852841 11.271906 -0.582929 34.003410 0.52827774E+03 0.12643017E+05 8.338865 7.126045 0.578649 2.232365 0.996455 27.884262 73.115356 0.709989 0.360467 -1.137913 -0.016006 -0.000066 0.008779 0.018256 -0.042628 0.066244 0.033147 -0.031863 0.080766 -0.101203 0.030107 0.071096 9.138763 7.709284 0.572314 -0.032228 7.312766 3.647903 12.394239 -0.000005 148 O 6.330201 3.375015 12.379844 -0.547970 35.191832 0.47867071E+03 0.11202867E+05 8.568696 6.765303 0.384789 2.187166 0.996635 26.927119 70.354418 0.729869 0.358566 -1.136771 -0.013557 -0.038160 -0.019303 0.044862 -0.003972 -0.000039 -0.045868 0.021715 -0.120363 -0.067580 0.029376 0.038204 10.013524 14.617326 4.575803 -2.637457 7.818239 -0.197537 7.605007 -0.000001 149 O 2.753382 3.135163 11.025990 -0.635989 34.940362 0.56998563E+03 0.13897752E+05 8.441648 7.371681 0.613564 2.225117 0.997230 28.647467 75.729525 0.702627 0.357520 -1.140666 0.013057 -0.051276 -0.001780 0.052942 -0.050934 -0.044100 -0.048551 0.017990 -0.012790 -0.096289 0.042046 0.054243 9.224842 6.783725 -0.099665 0.485144 8.475540 -3.106894 12.415263 -0.000002 150 O 1.912482 1.283735 11.471532 -0.527378 28.183128 0.43099209E+03 0.98368164E+04 7.288359 6.394427 0.412823 2.197724 0.997199 26.574563 68.817324 0.754320 0.355767 -1.137729 0.010807 0.025768 -0.020787 0.034826 0.001576 0.005322 0.054660 0.044713 -0.018767 -0.067846 0.024153 0.043693 7.703061 6.905950 2.292842 2.357662 7.342767 1.726430 8.860465 -0.000002 151 F 10.937900 7.485146 10.700250 -0.206699 14.966852 0.22341611E+03 0.42445488E+04 4.592253 4.489126 0.785355 2.493621 0.998108 18.930155 42.009121 0.953122 0.338252 -1.174491 -0.010532 0.013838 -0.002623 0.017587 -0.001434 0.071771 -0.005710 0.053310 0.115904 -0.051591 -0.045052 0.096643 4.629611 4.280501 -0.554506 1.343392 4.164404 -0.941689 5.443928 -0.000000 152 F 10.807009 7.273634 8.579847 -0.227539 18.443739 0.27530727E+03 0.55119736E+04 5.376576 5.032339 0.456106 2.361251 0.997170 19.613473 44.714223 0.886877 0.344948 -1.168490 -0.001124 0.011997 0.016185 0.020178 -0.008151 -0.056755 0.024634 0.029071 0.112461 -0.048937 -0.033527 0.082464 5.603307 5.215801 -1.061466 -2.192673 4.826865 1.254222 6.767257 -0.000001 153 F 9.185830 6.626252 9.818896 -0.195214 16.951754 0.26142805E+03 0.51701904E+04 5.064811 4.913419 0.524141 2.401053 0.996016 19.197067 43.589040 0.894345 0.346295 -1.166595 0.003982 0.012320 0.009157 0.015859 0.066708 -0.009950 -0.017667 0.001990 -0.130311 -0.051209 -0.040049 0.091258 5.151992 4.953346 1.719432 -0.113241 6.634141 -0.462548 3.868490 0.000004 154 F 7.969600 10.155757 8.208737 -0.206699 14.966852 0.22341613E+03 0.42445494E+04 4.592252 4.489126 0.785355 2.493621 0.998108 18.930156 42.009122 0.953122 0.338252 -1.174491 0.010532 -0.003576 0.013623 0.017587 -0.071697 -0.003544 0.000194 -0.031681 -0.139067 -0.051591 -0.045053 0.096643 4.629611 4.280501 -1.378591 0.460067 5.567996 -0.844177 4.040336 0.000000 155 F 8.100491 8.055111 7.850777 -0.227539 18.443741 0.27530732E+03 0.55119748E+04 5.376577 5.032339 0.456106 2.361251 0.997170 19.613473 44.714224 0.886877 0.344948 -1.168490 0.001124 0.015315 0.013090 0.020178 0.056053 0.012065 0.029290 -0.037949 -0.088598 -0.048937 -0.033527 0.082464 5.603308 5.215801 2.113835 1.210880 6.584506 1.376331 5.009617 -0.000001 156 F 9.721670 9.336049 7.290825 -0.195214 16.951752 0.26142800E+03 0.51701891E+04 5.064810 4.913418 0.524141 2.401053 0.996016 19.197067 43.589036 0.894345 0.346295 -1.166596 -0.003982 0.008282 0.012925 0.015859 0.014549 -0.065858 -0.021933 0.063399 0.053917 -0.051209 -0.040049 0.091258 5.151992 4.953345 0.232136 -1.707449 3.945734 -0.649320 6.556895 0.000004 157 F 1.667100 4.783543 2.450351 -0.206699 14.966851 0.22341609E+03 0.42445484E+04 4.592252 4.489126 0.785355 2.493621 0.998108 18.930156 42.009121 0.953123 0.338252 -1.174491 0.010532 -0.013838 0.002623 0.017587 -0.001434 0.071771 -0.005710 0.053310 0.115904 -0.051591 -0.045052 0.096643 4.629611 4.280501 -0.554506 1.343391 4.164404 -0.941689 5.443927 -0.000000 158 F 1.797991 4.995055 4.570754 -0.227539 18.443738 0.27530726E+03 0.55119735E+04 5.376576 5.032339 0.456106 2.361251 0.997170 19.613473 44.714223 0.886877 0.344948 -1.168490 0.001124 -0.011997 -0.016185 0.020178 -0.008151 -0.056755 0.024634 0.029071 0.112461 -0.048937 -0.033527 0.082464 5.603307 5.215801 -1.061466 -2.192673 4.826865 1.254222 6.767257 -0.000001 159 F 3.419170 5.642437 3.331705 -0.195214 16.951754 0.26142805E+03 0.51701905E+04 5.064811 4.913419 0.524141 2.401053 0.996016 19.197068 43.589041 0.894345 0.346295 -1.166595 -0.003982 -0.012320 -0.009157 0.015859 0.066708 -0.009950 -0.017667 0.001990 -0.130311 -0.051209 -0.040049 0.091258 5.151992 4.953346 1.719432 -0.113241 6.634141 -0.462548 3.868490 0.000004 160 F 4.635400 2.112932 4.941864 -0.206699 14.966849 0.22341609E+03 0.42445483E+04 4.592252 4.489126 0.785355 2.493621 0.998108 18.930154 42.009117 0.953122 0.338252 -1.174491 -0.010532 0.003576 -0.013623 0.017587 -0.071697 -0.003544 0.000194 -0.031681 -0.139067 -0.051591 -0.045053 0.096643 4.629610 4.280500 -1.378591 0.460067 5.567995 -0.844177 4.040335 -0.000000 161 F 4.504509 4.213578 5.299824 -0.227539 18.443742 0.27530732E+03 0.55119749E+04 5.376576 5.032339 0.456106 2.361251 0.997170 19.613474 44.714225 0.886877 0.344948 -1.168490 -0.001124 -0.015315 -0.013090 0.020178 0.056053 0.012065 0.029290 -0.037949 -0.088598 -0.048937 -0.033527 0.082464 5.603308 5.215801 2.113835 1.210880 6.584506 1.376331 5.009617 -0.000001 162 F 2.883330 2.932640 5.859776 -0.195214 16.951752 0.26142801E+03 0.51701894E+04 5.064811 4.913419 0.524141 2.401053 0.996016 19.197067 43.589037 0.894345 0.346295 -1.166595 0.003982 -0.008282 -0.012925 0.015859 0.014549 -0.065858 -0.021933 0.063399 0.053917 -0.051209 -0.040049 0.091258 5.151992 4.953345 0.232136 -1.707449 3.945734 -0.649320 6.556896 0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000119 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= 31864 The rms potential error without charges in kcal/mol is= 15.32646 The rms potential error with partial charges in kcal/mol is= 1.22107 The RRMSE value at monopole order= 0.07967 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.20478 The RRMSE value at monopole order with cloud penetration is= 0.07861 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.38153 The RRMSE value at dipole order= 0.02489 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.36378 The RRMSE value at dipole order with cloud penetration= 0.02374 ****************************************************** 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.