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13.098177 5.527122 38.475093 0.543073 C 5.771491 15.109960 12.248659 0.570389 C 5.187197 18.543215 12.171709 0.575954 C 0.777090 4.330055 43.870659 -0.112108 C 0.073136 4.426596 42.906518 -0.133160 C 8.891717 4.683547 44.006453 -0.117843 C 9.639199 4.823986 43.037786 -0.127672 C 7.505926 1.923016 7.441536 -0.138330 C 7.512148 2.848167 6.649401 -0.105575 C 7.150876 10.813580 7.038679 -0.119900 C 6.920647 11.585257 7.939449 -0.113168 C 17.503815 11.803209 5.670776 -0.017370 C 16.980595 10.709720 4.988183 -0.096806 C 16.123013 10.907002 3.910880 -0.151736 C 15.788595 12.197713 3.517076 0.165056 C 16.311761 13.291141 4.200575 -0.150304 C 17.169615 13.094163 5.273351 -0.087461 C 8.620294 9.708682 43.565574 0.081489 C 9.164811 8.488117 43.947609 -0.153759 C 10.121903 8.438376 44.952488 -0.134869 C 13.245717 12.652898 0.313685 0.149344 C 9.993732 10.829522 45.196918 -0.128537 C 9.036912 10.879567 44.187512 -0.150538 C 2.725713 11.462282 5.583868 -0.010325 C 3.534908 12.585687 5.467990 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-0.139788 C 4.704433 10.297620 13.650510 0.164543 C 4.171781 11.558379 13.407438 -0.133614 C 3.285834 11.746213 12.352768 -0.097460 C 17.500711 10.903952 11.647090 -0.014634 C 16.852332 12.030315 12.135497 -0.094401 C 16.076449 11.943092 13.285223 -0.148106 C 15.951115 10.727463 13.947447 0.167091 C 16.599331 9.600918 13.461756 -0.145086 C 17.375214 9.688141 12.312030 -0.098578 C 11.463992 10.177935 19.025254 0.081959 C 11.847876 11.433002 18.572154 -0.148190 C 12.854404 11.550730 17.617066 -0.125936 C 13.476991 10.408850 17.123680 0.140365 C 13.093134 9.153813 17.576328 -0.124673 C 12.084381 9.038066 18.531415 -0.151603 C 9.129238 9.997867 18.815226 0.085438 C 8.589860 11.197329 18.363935 -0.155597 C 7.685610 11.198898 17.309265 -0.118773 C 7.320899 10.001187 16.703169 0.144475 C 7.860223 8.801664 17.155365 -0.134127 C 8.762249 8.802077 18.210035 -0.144845 C 10.185195 10.027762 19.902939 -0.032735 C 10.295326 -1.695181 29.422130 0.573560 C 9.601894 1.602118 29.422130 0.543075 C 1.950539 10.820476 10.383749 0.570388 C -1.527161 11.005530 10.460699 0.575954 C 9.372177 13.979089 24.026564 -0.112121 C 9.195216 14.667243 24.990704 -0.133162 C 9.955467 5.877737 23.890769 -0.117853 C 9.902038 5.119055 24.859436 -0.127678 C 15.249485 10.616105 15.190872 -0.138340 C 14.331206 10.503391 15.983006 -0.105560 C 6.377180 9.945011 15.593729 -0.119880 C 5.584125 10.084847 14.692959 -0.113176 O 5.849085 18.403931 15.480567 -0.515987 O 3.592696 17.846035 15.349299 -0.539445 O 4.223224 15.145469 15.168240 -0.509641 O 6.464479 15.811783 15.720470 -0.493624 O 13.329172 6.986776 35.627936 -0.548941 O 13.461017 4.783388 35.066652 -0.527614 O 16.018129 6.861299 35.342768 -0.542002 O 16.175379 4.583418 35.211500 -0.528977 O 16.252242 6.407503 38.112974 -0.515984 O 15.957889 4.101880 37.981706 -0.539438 O 13.202681 4.417233 37.800647 -0.509631 O 13.606473 6.720307 38.352878 -0.493620 O 6.761107 15.567012 12.995528 -0.548945 O 4.557194 15.444251 12.434245 -0.527626 O 6.326822 18.223631 12.710360 -0.542007 O 4.045986 18.117529 12.579092 -0.528986 O -1.312584 10.364084 7.151841 -0.515982 O -1.018231 12.669707 7.283109 -0.539437 O 1.736977 12.354354 7.464168 -0.509627 O 1.333185 10.051280 6.911937 -0.493619 O 8.178551 1.204575 32.269287 -0.548951 O 10.382464 1.327336 32.830570 -0.527628 O 8.612836 -1.452044 32.554455 -0.542013 O 10.893672 -1.345942 32.685723 -0.528988 O 9.090573 -1.632344 29.784248 -0.515992 O 11.346962 -1.074448 29.915516 -0.539446 O 10.716434 1.626118 30.096575 -0.509645 O 8.475179 0.959804 29.544345 -0.493630 O 1.610486 9.784811 9.636879 -0.548940 O 1.478641 11.988199 10.198163 -0.527610 O -1.078471 9.910288 9.922047 -0.542000 O -1.235721 12.188169 10.053315 -0.528975 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 Cu 6.512671 17.023669 14.235784 0.871549 52.150537 0.76304150E+03 0.19371348E+05 12.243847 9.580540 0.959020 2.241294 0.996128 39.925931 96.830368 0.534849 0.451090 -1.111880 0.134267 0.028786 0.006158 0.137456 -0.025661 -0.022921 0.001439 -0.163963 0.174198 -0.117803 0.053648 0.064155 17.232282 8.028546 -1.956778 -1.459017 20.453666 -0.551039 23.214635 -0.657058 2 Cu 3.887518 16.605825 13.825232 0.843258 52.455024 0.78584917E+03 0.20104286E+05 12.312336 9.736278 1.013973 2.246739 0.996596 40.487783 98.674920 0.529272 0.452354 -1.110744 -0.138205 -0.023261 -0.031426 0.143629 -0.027461 -0.030798 -0.005109 -0.156065 0.167446 -0.116294 0.054813 0.061481 17.356428 8.326471 -2.145461 -1.760678 21.318823 0.958264 22.423990 0.646767 3 Cu 14.804748 6.907732 36.868192 0.871597 52.144485 0.76294392E+03 0.19368172E+05 12.242702 9.579752 0.959227 2.241368 0.996129 39.924752 96.824454 0.534888 0.451073 -1.111895 0.013133 0.136686 0.006159 0.137454 -0.006224 0.004068 -0.022601 0.171331 0.174173 -0.117786 0.053640 0.064146 17.230414 20.734307 -0.483543 -0.379282 7.744955 -1.512592 23.211979 -0.657075 4 Cu 14.691980 4.251926 36.457640 0.843298 52.448536 0.78574313E+03 0.20100817E+05 12.311129 9.735453 1.014167 2.246809 0.996597 40.486507 98.668695 0.529310 0.452338 -1.110758 -0.007192 -0.139971 -0.031428 0.143636 -0.008877 -0.001528 -0.031171 0.164437 0.167398 -0.116257 0.054793 0.061463 17.354427 21.634810 -0.602322 1.154484 8.007178 -1.638399 22.421292 0.646736 5 Cu 0.134910 9.863855 8.396623 0.871575 52.146758 0.76298196E+03 0.19369405E+05 12.243116 9.580046 0.959175 2.241348 0.996128 39.925285 96.826854 0.534874 0.451079 -1.111890 -0.013133 -0.136691 -0.006160 0.137459 -0.006224 0.004068 -0.022601 0.171332 0.174173 -0.117786 0.053640 0.064146 17.231045 20.735088 -0.483560 -0.379325 7.745199 -1.512638 23.212848 0.659963 6 Cu 0.247678 12.519661 8.807175 0.843269 52.451275 0.78579101E+03 0.20102379E+05 12.311627 9.735816 1.014117 2.246789 0.996597 40.487153 98.671598 0.529294 0.452344 -1.110753 0.007192 0.139978 0.031428 0.143643 -0.008877 -0.001528 -0.031172 0.164450 0.167409 -0.116265 0.054798 0.061467 17.355182 21.635793 -0.602341 1.154516 8.007486 -1.638471 22.422268 -0.643882 7 Cu 8.426987 -0.252082 31.029031 0.871565 52.147483 0.76299450E+03 0.19369816E+05 12.243257 9.580152 0.959066 2.241311 0.996128 39.925444 96.827669 0.534869 0.451081 -1.111888 -0.134257 -0.028784 -0.006156 0.137446 -0.025660 -0.022921 0.001439 -0.163959 0.174194 -0.117799 0.053646 0.064153 17.231287 8.028179 -1.956642 -1.458924 20.452470 -0.550984 23.213210 -0.657049 8 Cu 11.052140 0.165762 31.439583 0.843259 52.454338 0.78583831E+03 0.20103924E+05 12.312176 9.736168 1.013978 2.246738 0.996596 40.487821 98.674554 0.529279 0.452350 -1.110748 0.138193 0.023258 0.031425 0.143617 -0.027463 -0.030799 -0.005109 -0.156066 0.167450 -0.116296 0.054813 0.061483 17.356138 8.326363 -2.145428 -1.760638 21.318449 0.958256 22.423600 0.646724 9 H 8.494149 0.071893 17.377162 0.123334 1.097279 0.78899897E+01 0.75542766E+02 1.626515 1.542786 -0.890741 2.463657 0.999073 3.130788 8.066758 0.565488 1.131269 -0.747067 0.040301 -0.003811 -0.010830 0.041904 0.003174 -0.000264 0.006888 0.026018 -0.021298 -0.015480 -0.001475 0.016954 1.656371 1.916901 -0.147317 -0.255659 1.491316 0.208983 1.560894 -0.000222 10 H 8.002699 1.455046 19.174176 0.126299 1.157072 0.82930649E+01 0.80505927E+02 1.700513 1.595852 -0.841146 2.489294 0.999384 3.142597 8.189335 0.547888 1.151600 -0.742744 0.029080 0.016401 0.016834 0.037390 0.003792 0.000540 0.011859 0.022930 -0.013383 -0.019151 0.004418 0.014733 1.751663 1.766741 0.267870 0.259447 1.733913 0.387165 1.754336 0.000101 11 H 4.089140 0.680516 18.698895 0.124332 1.177335 0.84912809E+01 0.82948201E+02 1.726984 1.620441 -0.832674 2.494193 0.999458 3.147656 8.237941 0.540689 1.159644 -0.741185 -0.036671 0.003365 0.009732 0.038089 0.003026 -0.000423 0.012438 0.023582 -0.012469 -0.019884 0.005527 0.014358 1.758482 2.151472 -0.126809 -0.242227 1.523053 0.190426 1.600921 -0.000077 12 H 4.580591 -0.702637 16.901882 0.124521 1.113346 0.79187474E+01 0.75918335E+02 1.646648 1.548351 -0.883453 2.468406 0.999133 3.130729 8.082794 0.562733 1.135307 -0.746095 -0.031544 -0.020323 -0.020186 0.042609 0.006110 0.003371 0.008173 0.024481 -0.016915 -0.016169 -0.001564 0.017733 1.714798 1.736415 0.240700 0.251955 1.678897 0.390063 1.729084 0.000307 13 H 6.955103 5.532691 24.366050 0.108051 1.038123 0.76536769E+01 0.75696996E+02 1.797835 1.694230 -1.457880 2.180567 0.992518 4.000734 11.941171 0.440344 1.406390 -0.679721 0.028164 0.013578 0.014494 0.034462 0.000504 0.002975 0.006983 0.003716 -0.015792 -0.010192 0.003046 0.007146 1.905505 2.075922 0.242871 0.304596 1.699443 0.237076 1.941151 0.000001 14 H 7.221719 3.955359 22.686725 0.119287 1.279121 0.97467568E+01 0.99968011E+02 1.921828 1.810353 -1.014744 2.404364 0.997570 3.492407 9.812440 0.473595 1.260950 -0.715547 0.034917 -0.011194 -0.011426 0.038407 -0.003856 -0.002027 0.008421 0.013663 -0.012366 -0.012964 0.001660 0.011305 1.969768 2.290746 -0.189939 -0.165530 1.788067 0.260902 1.830491 0.000002 15 H 3.229831 3.710977 22.283868 0.120848 1.182978 0.84429582E+01 0.82216250E+02 1.719446 1.604950 -0.798375 2.505577 0.999606 3.143382 8.167512 0.549773 1.144089 -0.744979 -0.032213 -0.013974 -0.015439 0.038358 0.000275 0.001340 0.013796 0.021485 -0.016863 -0.020636 0.006863 0.013773 1.765739 2.007657 0.285897 0.302456 1.617983 0.300765 1.671577 0.000005 16 H 2.963215 5.288310 23.963193 0.116611 1.197670 0.88230871E+01 0.87452207E+02 1.765545 1.662603 -1.018725 2.394581 0.997916 3.357691 8.996391 0.525978 1.174865 -0.735117 -0.037021 0.008267 0.005071 0.038271 0.000333 0.003831 0.008747 0.023736 -0.034364 -0.018173 -0.000016 0.018189 1.852782 2.191680 -0.245795 -0.309537 1.624358 0.222926 1.742308 0.000003 17 H 3.550555 13.270601 16.499025 0.125422 1.116764 0.79624112E+01 0.76806781E+02 1.679471 1.575542 -0.853568 2.480380 0.999385 3.189879 8.390288 0.543131 1.169086 -0.737128 -0.030938 -0.002113 -0.027746 0.041611 0.009643 0.010911 -0.002582 0.014551 -0.002744 -0.015816 -0.001294 0.017110 1.764526 1.736009 0.021606 0.461661 1.461197 -0.086220 2.096372 0.000259 18 H 3.460653 11.866329 18.345830 0.125996 1.151638 0.84446386E+01 0.82440658E+02 1.706121 1.620423 -0.824941 2.498193 0.999464 3.142348 8.241561 0.538070 1.166022 -0.739616 -0.029281 -0.025592 0.000666 0.038894 0.012546 0.008734 -0.006034 0.008618 -0.003128 -0.018567 0.003723 0.014844 1.727347 1.860923 0.388003 -0.021039 1.753579 -0.162289 1.567541 -0.000068 19 H 6.792385 13.573202 19.807883 0.119158 1.105207 0.78414456E+01 0.76180209E+02 1.733753 1.613282 -0.867374 2.472277 0.998894 3.360539 9.193550 0.506529 1.244675 -0.717773 0.026998 0.003483 0.025009 0.036966 0.012561 0.005618 -0.006042 0.003690 0.007338 -0.017353 0.005866 0.011487 1.822242 1.845232 -0.058320 0.537044 1.523796 -0.110993 2.097698 0.000103 20 H 6.880062 14.979456 17.961079 0.125086 1.053455 0.75756324E+01 0.71772894E+02 1.579493 1.509883 -0.868058 2.473799 0.999348 3.085790 7.899508 0.572882 1.128494 -0.747802 0.031273 0.027359 -0.002555 0.041629 0.011871 0.008544 -0.002925 0.008347 -0.014400 -0.015607 -0.000828 0.016434 1.610929 1.571233 0.308435 -0.005778 1.803072 -0.173235 1.458483 -0.000308 21 H 2.768470 7.886886 23.981299 0.117274 1.206475 0.88709936E+01 0.88091958E+02 1.779149 1.670836 -1.036977 2.388015 0.997634 3.360602 9.027954 0.522655 1.180121 -0.733915 -0.035128 -0.015347 0.004534 0.038601 0.003802 0.006242 -0.007495 0.022117 -0.033531 -0.017886 -0.000312 0.018198 1.878390 2.117880 0.350284 -0.265972 1.774424 -0.306956 1.742867 0.000003 22 H 2.790793 9.528813 22.342713 0.121266 1.155869 0.82230278E+01 0.79504201E+02 1.687917 1.579807 -0.784025 2.512506 0.999704 3.120522 8.064675 0.556596 1.138171 -0.746356 -0.034541 0.008453 -0.017097 0.039456 0.003666 0.004384 -0.012441 0.019100 -0.017846 -0.019710 0.006139 0.013571 1.738419 2.056007 -0.197481 0.338526 1.507761 -0.257425 1.651490 0.000010 23 H 6.744568 10.008098 22.876838 0.118977 1.038451 0.72564856E+01 0.69776501E+02 1.713021 1.587088 -1.047043 2.387894 0.996927 3.509888 9.841301 0.489347 1.301687 -0.703348 0.031905 0.015964 -0.006663 0.036293 0.003376 0.006215 -0.010013 0.012802 -0.008248 -0.015862 0.005060 0.010802 1.807455 2.051858 0.428378 -0.284154 1.767522 -0.331284 1.602985 0.000001 24 H 6.722245 8.366170 24.515424 0.119333 1.124478 0.84937632E+01 0.84545204E+02 1.782349 1.702167 -1.005916 2.404516 0.997983 3.499393 9.827347 0.481041 1.279191 -0.709824 0.033918 -0.006126 0.014304 0.037317 0.004991 0.005315 -0.006482 0.016658 -0.034346 -0.016503 0.000596 0.015907 1.864817 1.976410 -0.189041 0.298523 1.662799 -0.330419 1.955242 0.000001 25 H 11.707844 8.073416 34.025561 0.126297 1.128364 0.80588097E+01 0.77677360E+02 1.667446 1.567129 -0.911528 2.457049 0.998892 3.155050 8.193940 0.556048 1.142800 -0.744132 0.008779 0.033577 0.023610 0.041975 -0.002783 0.006263 0.007078 -0.024393 -0.014591 -0.015412 -0.001536 0.016948 1.731345 1.515933 0.148973 0.292997 1.829654 0.373624 1.848449 -0.000319 26 H 10.230399 8.389979 32.264760 0.122177 1.196964 0.87208982E+01 0.85753467E+02 1.743284 1.639928 -0.833061 2.490131 0.999439 3.187836 8.368047 0.538637 1.156431 -0.741768 -0.013718 0.035296 -0.004472 0.038131 -0.004562 0.010212 0.006146 -0.024117 -0.012874 -0.019316 0.003159 0.016158 1.775599 1.570978 -0.301933 0.191640 2.162438 -0.123690 1.593382 0.000101 27 H 10.532897 4.497051 31.309673 0.122179 0.977021 0.68421286E+01 0.65051158E+02 1.670592 1.562785 -0.941478 2.441465 0.998015 3.450897 9.727835 0.481286 1.338563 -0.696102 -0.009599 -0.031401 -0.020898 0.038922 -0.002550 0.011257 0.004622 -0.013000 -0.010214 -0.016410 0.006316 0.010095 1.750078 1.408464 0.158216 0.252410 1.912071 0.413395 1.929700 -0.000070 28 H 12.010343 4.180488 33.070474 0.122717 1.148556 0.85919949E+01 0.85397439E+02 1.782738 1.693579 -1.012330 2.408896 0.997448 3.403867 9.417488 0.492274 1.251838 -0.716777 0.015513 -0.039110 0.005107 0.042383 -0.008378 0.005917 0.004221 -0.020035 -0.016871 -0.015352 -0.000711 0.016063 1.838627 1.686242 -0.215028 0.182085 2.129635 -0.168437 1.700004 0.000208 29 H -1.995897 3.926748 33.572913 0.124789 1.128001 0.80918133E+01 0.78012779E+02 1.663472 1.567650 -0.902117 2.461278 0.998957 3.143770 8.144243 0.557831 1.138895 -0.745365 -0.003401 -0.037262 0.018661 0.041812 -0.006037 -0.005882 -0.005336 -0.027469 -0.010180 -0.016909 -0.000620 0.017529 1.710807 1.493232 0.086134 -0.206627 1.897596 -0.371816 1.741592 0.000261 30 H -0.701837 4.071662 31.653685 0.125336 1.174213 0.84818779E+01 0.82780712E+02 1.716932 1.613978 -0.834160 2.491630 0.999405 3.153658 8.232753 0.544922 1.151687 -0.742935 0.016555 -0.031201 -0.011623 0.037184 -0.006860 -0.011043 -0.003826 -0.022744 -0.009445 -0.019858 0.004962 0.014896 1.752717 1.701521 -0.310441 -0.289174 1.902820 0.204455 1.653810 -0.000079 31 H -1.578216 7.983212 31.359464 0.123735 1.187343 0.86220472E+01 0.84579604E+02 1.737701 1.633560 -0.856496 2.481711 0.999260 3.175433 8.338250 0.537972 1.160623 -0.740752 0.002645 0.033863 -0.015981 0.037538 -0.006367 -0.010467 -0.003651 -0.024143 -0.010300 -0.019519 0.004082 0.015438 1.768290 1.533871 0.062737 -0.199402 2.008088 -0.358138 1.762911 0.000098 32 H -2.872276 7.838297 33.278692 0.124629 1.133414 0.81443474E+01 0.78699316E+02 1.673451 1.576307 -0.894194 2.463450 0.999007 3.155717 8.202566 0.554032 1.144080 -0.744018 -0.018881 0.034971 0.013779 0.042063 -0.007342 -0.006997 -0.001852 -0.023069 -0.020090 -0.015971 -0.001052 0.017023 1.725843 1.703143 -0.308111 -0.325489 1.813491 0.216319 1.660894 -0.000259 33 H 3.509743 4.576112 26.362228 0.117982 1.152877 0.84734221E+01 0.83137370E+02 1.719642 1.627833 -0.990464 2.408413 0.998193 3.322061 8.854333 0.532324 1.172714 -0.735491 0.015020 -0.034551 -0.008657 0.038656 -0.002534 -0.007129 -0.001534 -0.023142 -0.038149 -0.017217 -0.001006 0.018223 1.804734 1.809153 -0.290023 -0.352756 1.852451 0.256554 1.752597 0.000001 34 H 1.828823 4.382082 27.951023 0.121583 1.156620 0.83279438E+01 0.80832141E+02 1.692389 1.593126 -0.813630 2.499711 0.999532 3.141591 8.153999 0.552161 1.142862 -0.745054 -0.008960 -0.036370 0.011923 0.039309 -0.001071 -0.011378 0.000319 -0.020527 -0.024426 -0.018595 0.004154 0.014441 1.732331 1.615563 0.247186 -0.259880 1.994369 -0.249742 1.587062 0.000001 35 H 1.428563 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1.848535 1.690818 0.081625 0.225862 1.963931 0.292926 1.890856 0.000001 38 H 7.615867 4.769583 28.258824 0.114325 1.190517 0.87294789E+01 0.87585379E+02 1.849004 1.722273 -1.217892 2.300386 0.994971 3.629251 10.269839 0.479089 1.274227 -0.709725 0.012671 -0.031137 0.014480 0.036603 0.001947 0.010740 -0.004180 -0.010480 -0.003722 -0.014666 0.005363 0.009304 1.938143 1.775207 -0.491211 0.276615 2.263267 -0.280336 1.775954 0.000001 39 H 7.324566 8.769139 28.512307 0.122036 1.180609 0.85524752E+01 0.83725895E+02 1.731372 1.627091 -0.831027 2.493021 0.999427 3.168474 8.311005 0.538983 1.160816 -0.740734 0.009034 0.034256 0.014638 0.038333 -0.002282 0.010941 0.002398 -0.023638 -0.015804 -0.018668 0.003876 0.014793 1.765624 1.506753 0.158064 0.244213 2.072542 0.300746 1.717577 0.000006 40 H 5.815591 8.772617 26.751506 0.115097 1.172053 0.86366870E+01 0.85084692E+02 1.733618 1.639803 -0.989940 2.406011 0.998157 3.337941 8.894328 0.532518 1.167528 -0.736824 -0.011973 0.035389 -0.007644 0.038134 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3.147581 8.237734 0.540688 1.159656 -0.741183 0.007566 -0.036040 0.009733 0.038091 0.000249 0.012404 0.001011 -0.024341 -0.012467 -0.019884 0.005527 0.014357 1.758459 1.560377 -0.195327 0.217047 2.114100 -0.218685 1.600899 -0.000081 44 H -2.581150 2.947253 39.534289 0.124531 1.113310 0.79184151E+01 0.75914275E+02 1.646605 1.548313 -0.883405 2.468431 0.999133 3.130663 8.082550 0.562744 1.135299 -0.746097 -0.016554 -0.033675 -0.020185 0.042609 0.003147 0.007730 0.004290 -0.026627 -0.016914 -0.016169 -0.001563 0.017732 1.714751 1.624548 0.227729 0.358437 1.790671 0.295185 1.729034 0.000303 45 H 6.050694 9.067902 1.733642 0.108054 1.038123 0.76536836E+01 0.75697099E+02 1.797836 1.694231 -1.457902 2.180559 0.992518 4.000734 11.941184 0.440343 1.406392 -0.679721 0.010244 0.029540 0.014495 0.034463 0.000066 0.006593 0.003759 -0.003848 -0.015798 -0.010192 0.003046 0.007146 1.905507 1.648873 0.193364 0.200422 2.126495 0.329869 1.941152 -0.000000 46 H 4.453153 9.151107 0.054318 0.119284 1.279152 0.97470436E+01 0.99971654E+02 1.921855 1.810377 -1.014759 2.404354 0.997569 3.492448 9.812579 0.473594 1.260945 -0.715547 -0.015140 0.033396 -0.011424 0.038406 -0.005316 0.008599 -0.001043 -0.011536 -0.012366 -0.012964 0.001660 0.011304 1.969797 1.838212 -0.242410 0.278235 2.240663 -0.134389 1.830516 0.000001 47 H 1.958648 2.113723 44.916276 0.120854 1.182945 0.84426559E+01 0.82212410E+02 1.719397 1.604907 -0.798363 2.505582 0.999606 3.143346 8.167322 0.549789 1.144068 -0.744984 -0.010171 -0.033609 -0.015436 0.038358 -0.002190 0.013550 0.002919 -0.021042 -0.016866 -0.020635 0.006862 0.013773 1.765688 1.557701 0.233732 0.263923 2.067832 0.335065 1.671530 0.000003 48 H 6.267620 5.074428 1.330786 0.116616 1.197669 0.88230859E+01 0.87452339E+02 1.765558 1.662615 -1.018751 2.394573 0.997916 3.357678 8.996413 0.525970 1.174882 -0.735113 0.012475 -0.035824 0.005073 0.038272 -0.002391 0.008246 0.004813 -0.023258 -0.034369 -0.018173 -0.000017 0.018190 1.852797 1.688124 -0.304175 0.257091 2.127945 -0.281810 1.742322 0.000002 49 H 11.417746 3.533140 39.131433 0.125431 1.116728 0.79620832E+01 0.76802710E+02 1.679423 1.575500 -0.853541 2.480396 0.999385 3.189819 8.390039 0.543144 1.169072 -0.737131 0.001462 -0.030977 -0.027746 0.041612 0.007723 -0.003822 0.010541 -0.018578 -0.002745 -0.015816 -0.001294 0.017110 1.764473 1.459858 -0.010401 -0.138799 1.737259 0.448642 2.096302 0.000257 50 H 10.033167 3.282130 40.978237 0.126007 1.151600 0.84442843E+01 0.82436334E+02 1.706085 1.620390 -0.824915 2.498210 0.999464 3.142276 8.241329 0.538075 1.166025 -0.739616 -0.022050 -0.032033 0.000667 0.038895 0.011227 -0.006999 0.007981 -0.014129 -0.003128 -0.018567 0.003723 0.014844 1.727311 1.666202 0.365424 -0.158780 1.948222 -0.039585 1.567507 -0.000071 51 H 11.345025 6.788250 42.440291 0.119165 1.105186 0.78412505E+01 0.76177749E+02 1.733722 1.613256 -0.867378 2.472278 0.998894 3.360490 9.193346 0.506537 1.244664 -0.717776 0.000350 0.027220 0.025010 0.036967 0.011805 -0.006648 0.004885 -0.009338 0.007339 -0.017352 0.005865 0.011486 1.822208 1.541372 -0.093539 -0.172090 1.827595 0.520678 2.097656 0.000102 52 H 12.731828 7.037280 40.593486 0.125096 1.053411 0.75752226E+01 0.71767857E+02 1.579429 1.509826 -0.868021 2.473818 0.999349 3.085726 7.899214 0.572904 1.128469 -0.747808 0.023575 0.034216 -0.002554 0.041629 0.010601 -0.003889 0.008150 -0.013558 -0.014399 -0.015607 -0.000828 0.016435 1.610862 1.729360 0.326753 -0.171403 1.644802 -0.025686 1.458424 -0.000308 53 H 8.871335 5.180214 1.348891 0.117280 1.206477 0.88710352E+01 0.88092695E+02 1.779174 1.670858 -1.037005 2.388008 0.997634 3.360591 9.028015 0.522642 1.180146 -0.733909 -0.011200 -0.036662 0.004536 0.038602 0.001171 -0.008163 0.005338 -0.023268 -0.033535 -0.017885 -0.000313 0.018198 1.878418 1.698864 0.301714 -0.274293 2.193498 -0.299557 1.742892 0.000003 54 H 7.788339 2.347552 44.975120 0.121269 1.155870 0.82230317E+01 0.79504236E+02 1.687918 1.579807 -0.784019 2.512507 0.999704 3.120511 8.064642 0.556596 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0.77679574E+02 1.667479 1.567158 -0.911559 2.457037 0.998892 3.155073 8.194077 0.556036 1.142817 -0.744128 0.032342 0.012587 0.023612 0.041976 0.000081 0.006311 0.007035 0.025020 -0.014592 -0.015411 -0.001537 0.016948 1.731382 1.791447 0.180913 0.337409 1.554207 0.334086 1.848492 -0.000319 58 H 8.511812 12.650436 9.632353 0.122164 1.197022 0.87214427E+01 0.85760278E+02 1.743352 1.639988 -0.833081 2.490116 0.999439 3.187920 8.368376 0.538622 1.156444 -0.741765 0.036640 -0.009562 -0.004469 0.038130 -0.001682 0.004931 0.010852 0.025565 -0.012874 -0.019317 0.003159 0.016158 1.775670 2.223765 -0.226283 -0.144943 1.509802 0.176134 1.593444 0.000103 59 H 4.609946 12.502637 8.677265 0.122163 0.977075 0.68425933E+01 0.65056601E+02 1.670641 1.562829 -0.941460 2.441458 0.998015 3.451016 9.728208 0.481285 1.338546 -0.696105 -0.030085 -0.013150 -0.020895 0.038918 -0.000996 0.003295 0.011715 0.013825 -0.010214 -0.016412 0.006316 0.010095 1.750131 1.869254 0.211634 0.381593 1.451379 0.298349 1.929761 -0.000081 60 H 4.125356 13.933801 10.438066 0.122711 1.148594 0.85923623E+01 0.85402136E+02 1.782787 1.693623 -1.012366 2.408874 0.997448 3.403946 9.417812 0.492264 1.251849 -0.716774 -0.040634 0.010908 0.005110 0.042382 -0.005864 0.003511 0.006364 0.023338 -0.016873 -0.015352 -0.000711 0.016063 1.838680 2.173011 -0.158614 -0.188294 1.642975 0.161488 1.700054 0.000198 61 H 5.486177 -0.008485 10.940506 0.124783 1.128043 0.80922103E+01 0.78017804E+02 1.663538 1.567709 -0.902156 2.461260 0.998956 3.143827 8.144535 0.557808 1.138924 -0.745358 -0.036621 -0.007670 0.018663 0.041812 -0.002736 -0.004624 -0.006456 0.029502 -0.010179 -0.016908 -0.000621 0.017529 1.710879 1.872606 0.130114 -0.345571 1.518361 -0.248089 1.741670 0.000264 62 H 5.481111 1.293655 9.021278 0.125321 1.174276 0.84824601E+01 0.82787897E+02 1.717000 1.614039 -0.834198 2.491605 0.999405 3.153760 8.233121 0.544909 1.151694 -0.742933 -0.032899 0.012852 -0.011621 0.037183 -0.004077 -0.002531 -0.011411 0.025281 -0.009446 -0.019859 0.004962 0.014897 1.752789 1.971253 -0.279197 0.236406 1.633235 -0.263725 1.653878 -0.000078 63 H 9.467557 0.873536 8.727056 0.123722 1.187409 0.86226521E+01 0.84587083E+02 1.737768 1.633619 -0.856538 2.481683 0.999260 3.175545 8.338640 0.537961 1.160625 -0.740751 0.033333 0.006526 -0.015979 0.037536 -0.003436 -0.002420 -0.010819 0.026417 -0.010302 -0.019520 0.004082 0.015439 1.768360 1.987525 0.115323 -0.332810 1.554571 -0.239334 1.762983 0.000099 64 H 9.472623 -0.428603 10.646284 0.124622 1.133449 0.81446729E+01 0.78703398E+02 1.673501 1.576350 -0.894241 2.463428 0.999006 3.155772 8.202809 0.554017 1.144097 -0.744014 0.036912 -0.014728 0.013781 0.042063 -0.004508 -0.001034 -0.007163 0.025817 -0.020093 -0.015970 -0.001053 0.017023 1.725896 1.882574 -0.287331 0.252373 1.634168 -0.298431 1.660947 -0.000259 65 H 5.497225 5.535307 3.729821 0.117975 1.152898 0.84736088E+01 0.83139574E+02 1.719653 1.627843 -0.990449 2.408413 0.998193 3.322106 8.854443 0.532327 1.172703 -0.735494 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1.733840 0.387139 1.754261 0.000100 107 H 10.850518 16.091071 26.565920 0.124340 1.177288 0.84908388E+01 0.82942580E+02 1.726915 1.620380 -0.832661 2.494201 0.999458 3.147599 8.237655 0.540710 1.159617 -0.741191 0.036671 -0.003365 -0.009733 0.038090 0.003027 -0.000424 0.012438 0.023582 -0.012468 -0.019884 0.005527 0.014357 1.758410 2.151377 -0.126802 -0.242213 1.522995 0.190412 1.600857 -0.000080 108 H 10.359067 17.474224 28.362933 0.124518 1.113314 0.79184333E+01 0.75914202E+02 1.646575 1.548287 -0.883461 2.468398 0.999133 3.130710 8.082557 0.562765 1.135259 -0.746106 0.031544 0.020322 0.020185 0.042608 0.006110 0.003371 0.008173 0.024482 -0.016916 -0.016169 -0.001564 0.017733 1.714718 1.736336 0.240683 0.251937 1.678818 0.390032 1.729000 0.000304 109 H 7.984555 11.238896 20.898765 0.108054 1.038113 0.76535908E+01 0.75695972E+02 1.797828 1.694224 -1.457894 2.180564 0.992518 4.000716 11.941125 0.440343 1.406396 -0.679720 -0.028164 -0.013578 -0.014495 0.034463 0.000504 0.002975 0.006982 0.003715 -0.015795 -0.010191 0.003046 0.007146 1.905497 2.075914 0.242868 0.304594 1.699435 0.237073 1.941141 0.000002 110 H 7.717939 12.816228 22.578090 0.119283 1.279137 0.97469132E+01 0.99970051E+02 1.921848 1.810371 -1.014749 2.404361 0.997570 3.492426 9.812526 0.473592 1.260954 -0.715546 -0.034917 0.011194 0.011424 0.038406 -0.003856 -0.002027 0.008421 0.013662 -0.012366 -0.012964 0.001660 0.011304 1.969790 2.290775 -0.189943 -0.165533 1.788084 0.260906 1.830509 0.000003 111 H 11.709827 13.060610 22.980947 0.120849 1.182960 0.84427877E+01 0.82213977E+02 1.719406 1.604915 -0.798381 2.505572 0.999606 3.143378 8.167407 0.549790 1.144062 -0.744985 0.032214 0.013973 0.015436 0.038357 0.000275 0.001339 0.013796 0.021486 -0.016866 -0.020635 0.006862 0.013773 1.765697 2.007606 0.285887 0.302446 1.617946 0.300754 1.671538 0.000005 112 H 11.976443 11.483277 21.301622 0.116611 1.197677 0.88231599E+01 0.87453164E+02 1.765558 1.662615 -1.018749 2.394571 0.997916 3.357698 8.996440 0.525974 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0.76177715E+02 1.733723 1.613255 -0.867383 2.472276 0.998894 3.360492 9.193351 0.506537 1.244665 -0.717776 -0.026998 -0.003483 -0.025011 0.036967 0.012560 0.005618 -0.006041 0.003689 0.007339 -0.017352 0.005865 0.011486 1.822209 1.845199 -0.058318 0.537032 1.523769 -0.110988 2.097658 0.000102 116 H 8.059596 1.792131 27.303736 0.125089 1.053425 0.75753381E+01 0.71769194E+02 1.579439 1.509835 -0.868048 2.473804 0.999348 3.085753 7.899286 0.572904 1.128465 -0.747809 -0.031272 -0.027359 0.002554 0.041629 0.011871 0.008544 -0.002924 0.008347 -0.014400 -0.015607 -0.000828 0.016435 1.610872 1.571181 0.308418 -0.005778 1.803003 -0.173223 1.458433 -0.000309 117 H 12.171188 8.884701 21.283516 0.117275 1.206488 0.88711235E+01 0.88093689E+02 1.779174 1.670858 -1.037002 2.388005 0.997633 3.360613 9.028046 0.522647 1.180135 -0.733912 0.035128 0.015347 -0.004535 0.038601 0.003802 0.006242 -0.007495 0.022116 -0.033533 -0.017886 -0.000312 0.018198 1.878418 2.117914 0.350293 -0.265978 1.774449 -0.306963 1.742891 0.000003 118 H 12.148865 7.242774 22.922102 0.121265 1.155862 0.82229535E+01 0.79503157E+02 1.687893 1.579786 -0.784031 2.512500 0.999704 3.120527 8.064623 0.556608 1.138151 -0.746361 0.034541 -0.008452 0.017094 0.039455 0.003666 0.004383 -0.012440 0.019100 -0.017848 -0.019710 0.006138 0.013571 1.738393 2.055974 -0.197476 0.338519 1.507740 -0.257420 1.651467 0.000008 119 H 8.195090 6.763489 22.387977 0.118976 1.038447 0.72564386E+01 0.69775843E+02 1.713007 1.587075 -1.047025 2.387901 0.996927 3.509868 9.841187 0.489352 1.301675 -0.703351 -0.031906 -0.015964 0.006662 0.036293 0.003376 0.006215 -0.010013 0.012803 -0.008248 -0.015862 0.005059 0.010802 1.807439 2.051840 0.428374 -0.284151 1.767506 -0.331279 1.602971 0.000001 120 H 8.217413 8.405417 20.749391 0.119336 1.124466 0.84936444E+01 0.84543744E+02 1.782338 1.702157 -1.005926 2.404514 0.997983 3.499369 9.827270 0.481041 1.279193 -0.709823 -0.033918 0.006127 -0.014305 0.037318 0.004991 0.005315 -0.006481 0.016659 -0.034349 -0.016503 0.000596 0.015907 1.864804 1.976399 -0.189039 0.298520 1.662787 -0.330414 1.955227 0.000002 121 H 3.231814 8.698171 11.239254 0.126285 1.128395 0.80590838E+01 0.77680721E+02 1.667484 1.567162 -0.911546 2.457039 0.998892 3.155093 8.194110 0.556039 1.142809 -0.744130 -0.008779 -0.033577 -0.023610 0.041975 -0.002783 0.006263 0.007078 -0.024393 -0.014592 -0.015413 -0.001535 0.016948 1.731387 1.515966 0.148979 0.293009 1.829700 0.373639 1.848495 0.000327 122 H 4.709259 8.381608 13.000055 0.122171 1.196938 0.87206527E+01 0.85750225E+02 1.743235 1.639886 -0.833070 2.490125 0.999439 3.187829 8.367917 0.538655 1.156404 -0.741774 0.013718 -0.035296 0.004471 0.038131 -0.004562 0.010212 0.006146 -0.024118 -0.012875 -0.019317 0.003158 0.016158 1.775548 1.570936 -0.301918 0.191631 2.162368 -0.123684 1.593340 -0.000087 123 H 4.406761 12.274536 13.955142 0.122175 0.977024 0.68421555E+01 0.65051462E+02 1.670594 1.562787 -0.941469 2.441467 0.998015 3.450905 9.727854 0.481287 1.338561 -0.696102 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1.716885 1.613938 -0.834163 2.491627 0.999405 3.153639 8.232600 0.544939 1.151664 -0.742940 -0.016555 0.031201 0.011623 0.037184 -0.006861 -0.011043 -0.003826 -0.022744 -0.009446 -0.019858 0.004961 0.014896 1.752669 1.701475 -0.310427 -0.289160 1.902765 0.204446 1.653766 0.000081 127 H 16.517874 8.788375 13.905351 0.123732 1.187350 0.86221121E+01 0.84580374E+02 1.737704 1.633563 -0.856506 2.481705 0.999260 3.175452 8.338298 0.537973 1.160618 -0.740753 -0.002645 -0.033863 0.015981 0.037537 -0.006366 -0.010467 -0.003651 -0.024143 -0.010301 -0.019519 0.004081 0.015438 1.768293 1.533875 0.062737 -0.199403 2.008091 -0.358138 1.762915 -0.000093 128 H 17.811934 8.933290 11.986123 0.124620 1.133436 0.81445486E+01 0.78701816E+02 1.673481 1.576333 -0.894207 2.463444 0.999007 3.155748 8.202699 0.554024 1.144090 -0.744016 0.018881 -0.034971 -0.013779 0.042063 -0.007342 -0.006997 -0.001853 -0.023069 -0.020090 -0.015971 -0.001052 0.017023 1.725875 1.703175 -0.308120 -0.325499 1.813525 0.216325 1.660925 0.000263 129 H 11.429915 12.195475 18.902587 0.117977 1.152881 0.84734489E+01 0.83137608E+02 1.719637 1.627829 -0.990453 2.408415 0.998193 3.322072 8.854329 0.532329 1.172704 -0.735494 -0.015021 0.034551 0.008656 0.038656 -0.002534 -0.007130 -0.001534 -0.023142 -0.038146 -0.017217 -0.001006 0.018223 1.804728 1.809147 -0.290022 -0.352754 1.852445 0.256553 1.752592 0.000002 130 H 13.110835 12.389505 17.313792 0.121581 1.156597 0.83277298E+01 0.80829392E+02 1.692349 1.593092 -0.813632 2.499710 0.999532 3.141581 8.153889 0.552176 1.142842 -0.745059 0.008960 0.036370 -0.011924 0.039309 -0.001070 -0.011378 0.000318 -0.020527 -0.024427 -0.018595 0.004154 0.014441 1.732289 1.615526 0.247175 -0.259869 1.994316 -0.249731 1.587025 0.000006 131 H 13.511095 8.391340 17.245895 0.119845 1.184935 0.85562609E+01 0.83651171E+02 1.724268 1.618047 -0.831272 2.491121 0.999391 3.170684 8.272084 0.545995 1.147439 -0.743959 0.016858 -0.033705 -0.012155 0.039597 -0.002518 -0.012032 -0.001492 -0.020519 -0.025739 -0.019606 0.004752 0.014854 1.765170 1.753979 -0.316311 -0.326496 1.915608 0.199640 1.625924 0.000006 132 H 11.830175 8.197310 18.834690 0.116979 1.177396 0.86800491E+01 0.85670119E+02 1.744453 1.648209 -0.992477 2.406652 0.998271 3.338508 8.921441 0.528768 1.173637 -0.735425 -0.007062 -0.037065 0.007420 0.038454 -0.002738 -0.007250 0.001152 -0.022777 -0.037939 -0.017042 -0.001133 0.018175 1.833721 1.688162 0.239118 -0.304975 2.033734 -0.354812 1.779266 0.000002 133 H 8.834532 12.000507 18.766792 0.112375 1.145103 0.87964304E+01 0.88158122E+02 1.783605 1.715209 -1.112267 2.347124 0.996546 3.579734 10.024248 0.487294 1.254178 -0.714709 0.008848 0.034719 0.011310 0.037571 0.002866 0.006955 0.000837 -0.026665 -0.029248 -0.016139 -0.002465 0.018604 1.848535 1.690818 0.081625 0.225862 1.963932 0.292926 1.890856 0.000001 134 H 7.323791 12.002004 17.005991 0.114325 1.190500 0.87293296E+01 0.87583535E+02 1.848990 1.722261 -1.217871 2.300397 0.994972 3.629227 10.269761 0.479089 1.274232 -0.709725 -0.012672 0.031137 -0.014481 0.036603 0.001947 0.010739 -0.004180 -0.010480 -0.003721 -0.014666 0.005362 0.009304 1.938127 1.775193 -0.491205 0.276611 2.263248 -0.280332 1.775940 0.000001 135 H 7.615092 8.002448 16.752508 0.122033 1.180589 0.85522894E+01 0.83723460E+02 1.731334 1.627059 -0.831037 2.493016 0.999427 3.168468 8.310906 0.538996 1.160795 -0.740739 -0.009034 -0.034256 -0.014640 0.038333 -0.002282 0.010941 0.002399 -0.023638 -0.015802 -0.018668 0.003876 0.014793 1.765585 1.506723 0.158058 0.244204 2.072492 0.300734 1.717539 0.000009 136 H 9.124067 7.998970 18.513309 0.115091 1.172064 0.86367737E+01 0.85085651E+02 1.733618 1.639803 -0.989929 2.406012 0.998157 3.337962 8.894352 0.532523 1.167516 -0.736827 0.011973 -0.035389 0.007643 0.038133 -0.002109 0.008805 0.004382 -0.023810 -0.030571 -0.018103 0.000390 0.017712 1.825174 1.642133 -0.291555 0.256971 2.028728 -0.325209 1.804661 0.000002 137 C 6.586315 -0.453017 16.961631 -0.017372 40.114437 0.42288812E+03 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11.373612 8.459605 21.505314 -0.145202 37.004614 0.44422350E+03 0.10525793E+05 9.773366 7.078367 -0.035202 1.956463 0.999408 29.959637 87.159994 0.611163 0.422957 -1.057478 -0.003353 -0.013065 0.029015 0.031997 0.009997 -0.003611 0.005040 0.035646 -0.054409 -0.021530 -0.008078 0.029609 13.331989 10.470708 0.559301 0.070071 14.236222 -9.201865 15.289037 0.000006 340 C 11.361516 7.474113 22.487560 -0.131994 36.456397 0.41267486E+03 0.95694965E+04 9.576037 6.753382 0.209317 2.039216 0.999784 29.069112 82.801601 0.637322 0.414444 -1.066234 -0.004563 0.021196 -0.013317 0.025444 -0.007624 0.019055 -0.009950 0.041502 -0.023059 -0.023750 -0.012044 0.035794 13.032583 10.850166 2.107918 -1.276883 13.995054 -8.911989 14.252529 -0.000013 341 C 10.169930 6.839594 22.817993 0.145927 44.722872 0.39151643E+03 0.89514511E+04 11.111949 6.695788 -0.341275 1.911582 0.998518 26.090380 73.559102 0.623847 0.429422 -1.057843 0.003537 -0.016658 0.028013 0.032783 0.000220 0.008645 -0.038703 -0.015383 0.015009 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0.729278 0.354417 -1.143271 0.002892 -0.019894 -0.012600 0.023726 0.034820 0.040599 -0.006213 -0.028489 -0.001149 -0.061313 0.013837 0.047476 10.479188 6.734023 0.616298 0.520684 12.175328 6.066046 12.528213 0.060497 407 O 10.716434 1.626118 30.096575 -0.509645 32.485861 0.50707399E+03 0.12014501E+05 8.151040 6.963258 0.405433 2.175740 0.998817 27.392394 71.516894 0.720920 0.358579 -1.139162 0.003793 0.022986 -0.014242 0.027305 -0.031046 0.033561 0.032709 0.031160 -0.007050 -0.066451 0.023468 0.042982 10.032620 7.148425 -1.150219 2.885325 9.908556 -3.877468 13.040881 0.057398 408 O 8.475179 0.959804 29.544345 -0.493630 29.959526 0.46077417E+03 0.10661167E+05 7.669361 6.596386 0.345789 2.161103 0.998958 26.909997 69.468558 0.747540 0.354124 -1.142523 -0.001876 0.013120 -0.014826 0.019886 0.028872 -0.039331 0.020086 -0.004859 -0.062479 -0.062965 0.019576 0.043389 9.049176 6.594707 1.507939 -0.870189 10.584986 -4.072879 9.967836 -0.056475 409 O 1.610486 9.784811 9.636879 -0.548940 33.859236 0.52651353E+03 0.12599449E+05 8.363807 7.069790 0.284070 2.119559 0.998950 28.155528 73.998810 0.719001 0.355988 -1.140644 0.008038 0.015990 0.011080 0.021049 0.044918 -0.007512 0.047699 0.031359 0.057474 -0.077364 0.019151 0.058213 10.362882 10.937508 1.114713 5.228556 6.950773 1.985519 13.200366 0.061790 410 O 1.478641 11.988199 10.198163 -0.527610 33.461374 0.52524857E+03 0.12576585E+05 8.353168 7.112962 0.317860 2.142690 0.998809 27.692236 73.086266 0.708176 0.361216 -1.135141 0.004099 -0.019911 0.007404 0.021635 -0.023059 -0.038372 -0.043228 0.020858 -0.041164 -0.073613 0.029151 0.044462 10.257506 12.207024 -2.323515 4.788140 7.700566 -2.043957 10.864927 -0.052785 411 O -1.078471 9.910288 9.922047 -0.542000 33.626673 0.51487929E+03 0.12258802E+05 8.357999 7.006543 0.296635 2.127742 0.998954 27.948680 73.394401 0.719499 0.357547 -1.138803 -0.006863 0.016536 0.014627 0.023119 -0.041540 0.020451 0.048003 0.031211 0.030680 -0.079053 0.030414 0.048640 10.363199 11.266250 -1.438319 -5.564080 6.958319 1.700371 12.865029 0.056488 412 O -1.235721 12.188169 10.053315 -0.528975 32.340045 0.49829196E+03 0.11764928E+05 8.123083 6.883864 0.297323 2.132626 0.998925 27.631364 72.213450 0.727426 0.356625 -1.139753 -0.012382 -0.018283 0.000489 0.022086 0.034783 0.031860 -0.043450 0.021393 -0.039816 -0.076019 0.032990 0.043029 9.966086 10.668825 2.058379 -4.766340 7.650619 -2.756956 11.578815 -0.057739 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.001895 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= 3242814 The rms potential error without charges in kcal/mol is= 2.69439 The rms potential error with partial charges in kcal/mol is= 0.65386 The RRMSE value at monopole order= 0.24268 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.66265 The RRMSE value at monopole order with cloud penetration is= 0.24594 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.15396 The RRMSE value at dipole order= 0.05714 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.15334 The RRMSE value at dipole order with cloud penetration= 0.05691 ****************************************************** 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.