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0.186438 C 2.730975 11.031971 4.296126 -0.069936 C 3.471062 10.038016 4.923016 0.191351 C 4.595360 9.398563 4.308010 -0.180843 C 5.029810 8.452223 5.160699 -0.186862 C 4.176977 8.505062 6.292666 0.178401 C 13.108676 13.145120 6.681872 -0.150372 C 12.103107 14.059415 6.669988 -0.082711 C 3.209504 11.541182 2.991839 0.104154 C 4.161141 12.560751 2.923505 -0.166270 C 4.654350 12.950229 1.645957 -0.091058 C 4.306727 12.353537 0.460511 -0.023111 C 3.372524 11.374778 0.615006 -0.083406 C 2.843292 10.977565 1.824219 -0.158813 C -0.935118 6.343489 28.932001 0.649075 C 5.387769 5.556236 6.687814 -0.145653 C 6.404182 4.618174 6.675930 -0.091248 C 5.045831 -1.315835 15.829709 0.188021 C 4.645098 -0.740144 14.581871 -0.187651 C 5.638377 -1.016634 13.690559 -0.185941 C 6.617760 -1.806059 14.388754 0.192949 C 7.879350 -2.128607 13.874763 -0.077551 C 8.763496 -2.927009 14.599697 0.189333 C 8.379872 12.715063 14.079765 -0.184644 C 8.878609 11.789907 14.923541 -0.184643 C 7.881369 11.603853 15.957463 0.178831 C 7.920395 10.630609 16.949791 -0.097697 C 6.947724 10.496859 17.927264 0.189979 C 6.954021 9.440787 18.916621 -0.186248 C 5.953304 9.723347 19.742570 -0.178821 C 5.337444 10.930235 19.311769 0.180885 C 4.409617 11.655139 20.051558 -0.082995 C 5.575788 -3.158464 19.602931 0.199361 C 4.722222 -2.315412 20.360547 -0.201479 C 4.290871 -1.333421 19.543510 -0.167024 C 4.832596 -1.623898 18.248136 0.176379 C 4.445619 -1.043689 17.053778 -0.077281 C 8.295610 -1.541701 12.582360 0.116431 C 7.790630 -1.987184 11.402857 -0.153020 C 8.159343 -1.395739 10.208498 -0.087977 C 9.046009 -0.315788 10.202556 -0.051846 C 9.577037 0.112051 11.411770 -0.070689 C 9.221562 -0.482611 12.591273 -0.131317 C 9.402561 0.355234 8.922037 0.677136 C 9.059192 9.667202 16.973560 0.118525 C 10.191305 9.970616 17.769799 -0.157674 C 11.168157 8.963625 17.965887 -0.096512 C 11.035213 7.699447 17.359795 -0.050360 C 9.954237 7.484958 16.560585 -0.078101 C 8.959089 8.428706 16.367467 -0.144806 C -4.105544 6.643040 17.606391 0.640653 C 3.934725 11.064058 21.340990 0.113853 C 3.174464 9.891635 21.314251 -0.143722 C 2.653298 9.385250 22.478899 -0.071313 C 2.844594 10.001858 23.691084 -0.044546 C 5.332072 -4.921315 23.735650 -0.085446 C 5.848790 -4.387649 22.556146 -0.146932 C 2.188619 9.532095 24.909211 0.640345 C 3.305510 -0.042365 17.107256 0.105326 C 3.491188 1.265979 16.697253 -0.143355 C 2.419407 2.174851 16.762616 -0.102160 C 1.196994 1.764137 17.223127 -0.008615 C 0.993643 0.461250 17.630160 -0.108435 C 2.043146 -0.425797 17.552913 -0.141410 C 0.051113 2.734006 17.288490 0.573308 C -0.456462 11.641954 8.613049 0.184471 C -1.202424 11.788256 9.840089 -0.177305 C -0.784281 10.830990 10.669010 -0.179721 C 0.267628 10.111259 10.009438 0.186416 C 0.893586 8.994314 10.559081 -0.069977 C 1.958539 8.360634 9.932191 0.191353 C 2.710486 7.308246 10.547197 -0.180885 C 3.696571 6.973666 9.694508 -0.186873 C 3.556097 7.816508 8.562541 0.178391 C -0.138492 -1.545937 8.173335 -0.150408 C -1.151577 -0.639978 8.185219 -0.082740 C 0.436418 8.465841 11.863368 0.104183 C -0.479617 7.414169 11.931702 -0.166235 C -0.816176 6.883437 13.209250 -0.091052 C -0.258499 7.290719 14.394696 -0.023108 C 0.618740 8.320843 14.240201 -0.083430 C 0.959281 8.888204 13.030988 -0.158845 C -0.598361 6.716951 15.633620 0.649076 C 6.614030 6.916155 8.167393 -0.145665 C 7.651874 6.001860 8.179277 -0.091253 C 9.442242 -2.675386 22.282810 -0.094043 C 4.313719 1.949087 22.282810 -0.082287 C 10.563716 -3.686638 22.282810 0.124687 C -5.104889 10.442001 22.282810 -0.059022 C -4.058179 9.498165 22.282810 0.695236 C 3.217166 2.937867 22.282810 0.113935 C 1.137987 4.812697 22.282810 -0.047824 C 0.025413 5.815923 22.282810 0.686594 C -0.745751 12.319761 7.427603 -0.094025 C 4.382772 7.695288 7.427603 -0.082262 C -1.867225 13.331013 7.427603 0.124663 C 13.801380 -0.797626 7.427603 -0.059030 C 12.754670 0.146210 7.427603 0.695233 C 5.479325 6.706508 7.427603 0.113910 C 7.558504 4.831678 7.427603 -0.047839 C 8.671078 3.828452 7.427603 0.686589 N 0.208039 9.171824 0.833971 -0.371208 N 14.593841 11.255807 0.906168 -0.369102 N 13.588034 10.276384 3.289240 -0.366209 N -0.381259 8.614936 3.483249 -0.377836 N 7.622769 -1.636445 23.598388 -0.376742 N 5.473433 0.139104 23.560061 -0.370348 N 2.483739 11.695566 14.021236 -0.371200 N 1.893858 -2.828425 13.949039 -0.369089 N 2.764376 -1.727010 11.565967 -0.366195 N 2.976910 12.339132 11.371958 -0.377821 N 8.221271 -0.972709 20.967233 -0.376742 N 6.233611 0.982139 21.005560 -0.370363 N 8.488452 0.472551 28.876443 -0.371187 N -5.897350 -1.611432 28.804246 -0.369074 N -4.891543 -0.632009 26.421174 -0.366175 N 9.077750 1.029439 26.227165 -0.377810 N 1.073722 11.280820 6.112026 -0.376778 N 3.223058 9.505271 6.150353 -0.370382 N 6.212752 -2.051191 15.689178 -0.371196 N 6.802633 12.472800 15.761375 -0.369086 N 5.932115 11.371385 18.144447 -0.366187 N 5.719581 -2.694757 18.338456 -0.377824 N 0.475220 10.617084 8.743181 -0.376782 N 2.462880 8.662236 8.704854 -0.370399 O -3.910903 5.669851 22.705590 -0.659301 O -2.575995 7.057913 23.803092 -0.753452 O 8.851514 -0.402985 2.150737 -0.612284 O 10.042387 0.754472 3.589612 -0.777887 O 11.461798 5.256109 9.904561 -0.824094 O 12.424307 6.760919 11.190130 -0.574843 O 5.539210 2.610187 3.274088 -0.646398 O 6.589804 3.617802 1.616247 -0.643829 O -4.153035 8.436222 21.570355 -0.718522 O 9.742527 4.100382 1.767770 -0.631655 O 9.031949 2.245720 0.929936 -0.723246 O 0.167595 6.855185 22.959020 -0.685708 O -0.235079 9.746325 21.860031 -0.659274 O -1.478133 8.275437 20.762529 -0.753440 O 12.898572 4.085186 12.704470 -0.612280 O 11.870045 2.781338 11.265595 -0.777872 O 7.538716 0.905426 4.950646 -0.824080 O 6.141146 -0.207082 3.665077 -0.574793 O 9.559996 7.069222 11.581119 -0.646366 O 8.666052 5.920353 13.238960 -0.643823 O -3.011672 9.701989 22.995266 -0.718515 O 8.511050 2.734679 13.087437 -0.631634 O 10.282578 3.632664 13.925271 -0.723247 O -0.993655 5.567364 21.606601 -0.685719 O 12.607394 3.974524 7.004824 -0.659272 O 11.272486 2.586462 5.907322 -0.753427 O -0.155023 10.047360 27.559677 -0.612272 O -1.345896 8.889903 26.120802 -0.777854 O -2.765307 4.388266 19.805853 -0.824085 O -3.727816 2.883456 18.520284 -0.574832 O 3.157281 7.034188 26.436326 -0.646395 O 2.106687 6.026573 28.094167 -0.643786 O 12.849526 1.208153 8.140059 -0.718539 O -1.046036 5.543993 27.942644 -0.631684 O -0.335458 7.398655 28.780478 -0.723270 O 8.528896 2.789190 6.751394 -0.685730 O 8.931570 -0.101950 7.850383 -0.659268 O 10.174624 1.368938 8.947885 -0.753424 O -4.202081 5.559189 17.005944 -0.612280 O -3.173554 6.863037 18.444819 -0.777856 O 1.157775 8.738949 24.759768 -0.824084 O 2.555345 9.851457 26.045337 -0.574811 O -0.863505 2.575153 18.129295 -0.646377 O 0.030439 3.724022 16.471454 -0.643802 O 11.708163 -0.057614 6.715148 -0.718521 O 0.185441 6.909696 16.622977 -0.631664 O -1.586087 6.011711 15.785143 -0.723265 O 9.690146 4.077011 8.103813 -0.685732 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 Dy -2.950372 6.571502 20.780652 2.130637 111.431307 0.22410523E+04 0.70345836E+05 15.159457 12.610854 2.250808 2.480959 0.999743 69.769064 156.132856 0.733249 0.266114 -1.343253 0.009441 -0.000864 -0.023842 0.025657 0.013839 -0.011731 -0.008662 0.142883 -0.268983 -0.091298 -0.027055 0.118353 17.933302 13.555486 -0.364420 0.561018 20.875296 -0.497296 19.369125 -0.000035 2 Dy 7.597772 1.581548 2.592531 2.042924 112.041614 0.24283320E+04 0.78083820E+05 15.633650 13.359535 2.266961 2.462556 0.999794 72.368359 166.087935 0.691110 0.275617 -1.326160 -0.005227 0.007166 -0.048353 0.049160 0.133163 0.184829 0.246277 -0.016274 0.305844 -0.227394 -0.172007 0.399401 18.929236 20.914168 -4.782966 -3.069468 18.297189 -5.775266 17.576352 0.000012 3 Dy -1.032907 8.697963 23.784969 2.130629 111.431645 0.22410626E+04 0.70346254E+05 15.159500 12.610897 2.250815 2.480961 0.999743 69.769100 156.133127 0.733246 0.266115 -1.343252 0.001828 -0.009308 0.023855 0.025672 -0.001117 -0.007415 -0.012586 -0.145541 -0.268974 -0.091300 -0.027064 0.118364 17.933341 20.872330 0.393913 -0.552450 13.558572 0.506761 19.369120 -0.000031 4 Dy 10.795366 5.127668 12.262676 2.042972 112.031684 0.24280745E+04 0.78073345E+05 15.632541 13.358653 2.266986 2.462564 0.999794 72.367484 166.082721 0.691147 0.275610 -1.326170 -0.007667 0.004459 0.048345 0.049152 0.131985 0.225914 0.209229 -0.038682 0.305789 -0.227399 -0.171988 0.399387 18.927802 19.304330 -4.948971 -5.427706 19.903838 -3.648315 17.575238 -0.000001 5 Dy 11.646863 3.072873 8.929762 2.130663 111.427275 0.22409578E+04 0.70342080E+05 15.159020 12.610526 2.250816 2.480964 0.999743 69.768679 156.130748 0.733264 0.266112 -1.343257 -0.009441 0.000865 0.023849 0.025664 0.013844 -0.011739 -0.008672 0.142881 -0.268973 -0.091298 -0.027055 0.118353 17.932742 13.555095 -0.364397 0.561028 20.874681 -0.497282 19.368450 0.000020 6 Dy 1.098719 8.062827 27.117883 2.042903 112.046734 0.24284699E+04 0.78089426E+05 15.634217 13.360007 2.266932 2.462546 0.999793 72.368799 166.090648 0.691090 0.275621 -1.326154 0.005231 -0.007163 0.048357 0.049163 0.133140 0.184831 0.246268 -0.016255 0.305814 -0.227395 -0.171986 0.399381 18.929912 20.914866 -4.783031 -3.069618 18.297766 -5.775547 17.577106 -0.000006 7 Dy 9.729398 0.946412 5.925445 2.130663 111.426235 0.22409362E+04 0.70341225E+05 15.158916 12.610459 2.250826 2.480968 0.999743 69.768555 156.130225 0.733267 0.266111 -1.343258 -0.001824 0.009303 -0.023863 0.025678 -0.001111 -0.007419 -0.012587 -0.145544 -0.268988 -0.091306 -0.027062 0.118368 17.932597 20.871330 0.393842 -0.552472 13.558062 0.506808 19.368399 0.000023 8 Dy -2.098875 4.516707 17.447738 2.042945 112.037908 0.24282361E+04 0.78079916E+05 15.633234 13.359204 2.266964 2.462556 0.999794 72.368029 166.085974 0.691124 0.275614 -1.326164 0.007667 -0.004460 -0.048349 0.049156 0.131982 0.225908 0.209230 -0.038690 0.305784 -0.227397 -0.171985 0.399382 18.928690 19.305258 -4.949322 -5.427956 19.904822 -3.648456 17.575991 -0.000020 9 Cu -1.066214 9.823942 2.126374 0.635247 69.513716 0.12533414E+04 0.35944628E+05 14.302990 12.053201 1.198560 2.250237 0.996591 45.773928 117.171486 0.491332 0.434677 -1.124629 -0.003928 -0.005490 -0.003895 0.007794 -0.005512 0.001923 0.000011 0.007050 0.004494 -0.007392 0.001012 0.006381 16.076299 14.465631 -4.289556 -2.409119 14.155738 -2.044702 19.607527 0.735211 10 Cu 1.703735 12.895805 12.728833 0.635535 69.496939 0.12529835E+04 0.35931476E+05 14.300307 12.051165 1.198688 2.250351 0.996589 45.768668 117.149864 0.491397 0.434654 -1.124654 0.005053 0.004466 0.003892 0.007786 -0.006048 -0.000144 0.001964 -0.004659 0.004405 -0.007330 0.000982 0.006348 16.073076 15.035733 -4.229138 -1.785012 13.580057 -2.606440 19.603439 0.734916 11 Cu 9.762705 -0.179567 27.584040 0.635567 69.495214 0.12529497E+04 0.35930224E+05 14.300023 12.050968 1.198745 2.250373 0.996589 45.768161 117.147693 0.491404 0.434652 -1.124657 0.003944 0.005511 0.003905 0.007822 -0.005444 0.001973 0.000061 0.007038 0.004418 -0.007335 0.000984 0.006351 16.072733 14.462525 -4.288406 -2.408448 14.152694 -2.044133 19.602980 0.734922 12 Cu 6.992756 -3.251430 16.981581 0.635487 69.499784 0.12530454E+04 0.35933742E+05 14.300746 12.051507 1.198690 2.250339 0.996589 45.769569 117.153462 0.491387 0.434657 -1.124650 -0.005040 -0.004452 -0.003881 0.007765 -0.006064 -0.000149 0.001956 -0.004658 0.004434 -0.007347 0.000992 0.006355 16.073598 15.036227 -4.229317 -1.785060 13.580490 -2.606542 19.604078 0.735022 13 Cu 6.883677 -0.368286 22.282810 0.613778 72.561930 0.13114856E+04 0.38001856E+05 14.715491 12.343636 1.266190 2.260902 0.996841 46.279875 118.679184 0.485189 0.435666 -1.125147 -0.001113 0.001012 0.000002 0.001504 0.011500 0.004936 0.005474 -0.002384 -0.001282 -0.011348 -0.003895 0.015243 16.480932 14.631046 -4.223345 -1.744578 13.755637 -1.934740 21.056114 0.730398 14 Cu 1.812814 10.012661 7.427603 0.614254 72.533450 0.13108652E+04 0.37978811E+05 14.710932 12.340112 1.266565 2.261128 0.996839 46.271473 118.643859 0.485301 0.435624 -1.125192 0.001081 -0.001046 -0.000022 0.001505 0.011618 0.004999 0.005545 -0.002405 -0.001438 -0.011441 -0.003984 0.015425 16.475579 14.626448 -4.221761 -1.743943 13.751350 -1.933984 21.048938 -0.818097 15 H -3.543724 0.594269 29.264758 0.136443 1.116070 0.83571168E+01 0.83435863E+02 1.820989 1.728589 -1.115853 2.364413 0.996037 3.550656 10.219477 0.457563 1.340783 -0.696589 0.022664 -0.031154 -0.015098 0.041378 -0.010707 -0.012483 0.000269 -0.011147 0.006919 -0.018866 0.003215 0.015650 1.852673 1.745146 -0.466999 -0.021705 2.176696 0.196871 1.636177 0.000380 16 H -4.210437 2.367560 27.636627 0.138190 1.105905 0.81662013E+01 0.80897765E+02 1.799608 1.700997 -1.049662 2.396184 0.997211 3.469045 9.880884 0.465341 1.328674 -0.699572 0.018628 -0.001382 -0.038095 0.042429 -0.008594 -0.011479 -0.000839 0.003416 0.026169 -0.016065 -0.000497 0.016562 1.850864 1.451045 0.005891 -0.175075 1.576609 -0.050787 2.524938 0.000409 17 H 9.170590 6.887925 28.141704 0.132437 1.154822 0.84184166E+01 0.82554048E+02 1.729393 1.632838 -0.970261 2.421966 0.998626 3.276689 8.762517 0.525909 1.187647 -0.732363 0.004608 0.023311 -0.032594 0.040336 -0.006870 -0.004294 -0.014406 -0.014304 0.017953 -0.017746 -0.001851 0.019596 1.751972 1.544151 0.121957 -0.302110 1.675688 -0.379085 2.036076 0.000451 18 H 13.176821 14.040355 0.000000 0.134506 1.217491 0.88286203E+01 0.87574364E+02 1.793501 1.673845 -1.029721 2.398513 0.998123 3.287116 8.828320 0.518863 1.190060 -0.732310 -0.017693 0.034665 -0.009459 0.040052 -0.012789 -0.004966 -0.011769 -0.016796 -0.005157 -0.020326 0.000696 0.019630 1.836093 1.775784 -0.520467 -0.021302 2.259932 -0.062015 1.472564 0.000407 19 H 10.766789 11.611031 4.111921 0.135183 1.192942 0.85853737E+01 0.84784839E+02 1.786750 1.663982 -0.915907 2.449680 0.999106 3.285744 8.878800 0.512835 1.209398 -0.727506 -0.034574 0.017039 0.008786 0.039534 -0.011369 -0.011262 -0.004467 0.015983 -0.009361 -0.018523 -0.000219 0.018742 1.830428 2.179906 -0.535200 -0.004278 1.834414 -0.028458 1.476963 0.000437 20 H 11.459584 9.812974 5.639037 0.129991 1.172564 0.85223636E+01 0.83717361E+02 1.738509 1.635707 -0.961040 2.423858 0.998757 3.278263 8.735759 0.529625 1.177286 -0.734958 -0.025781 -0.006749 0.028414 0.038956 -0.004815 -0.013705 -0.005469 0.017182 0.005689 -0.016670 -0.002106 0.018775 1.761491 1.663370 0.150683 -0.385662 1.623860 -0.344637 1.997243 0.000433 21 H 0.016744 7.427735 6.420420 0.130890 1.188203 0.88773505E+01 0.89324475E+02 1.848372 1.743529 -1.103463 2.359572 0.997273 3.500522 9.876588 0.474038 1.284122 -0.709301 0.002741 -0.016319 0.036958 0.040494 -0.010818 0.001949 -0.014394 0.004380 0.032300 -0.020124 -0.000710 0.020833 1.896574 1.607322 0.027032 -0.110347 1.492219 -0.121736 2.590182 0.000573 22 H 1.908793 6.863005 4.923016 0.133608 1.099821 0.81453156E+01 0.80720904E+02 1.794956 1.699627 -1.072413 2.381764 0.996868 3.528232 10.084633 0.464726 1.329936 -0.698698 0.031805 -0.015133 0.017036 0.039125 -0.009817 0.001662 -0.010730 0.011883 0.012494 -0.017249 0.002343 0.014905 1.826884 2.237661 -0.390533 0.263311 1.640406 -0.027105 1.602584 0.000406 23 H 9.811729 3.658128 26.252122 0.110777 1.032243 0.74393999E+01 0.73327220E+02 1.814040 1.686443 -1.530047 2.145124 0.991284 4.097526 12.357219 0.433453 1.433628 -0.673979 -0.021682 -0.026618 -0.000332 0.034333 0.009982 -0.001637 -0.000196 -0.001792 0.012869 -0.012238 0.003963 0.008275 1.893899 2.013825 0.664240 0.010306 2.106349 0.058693 1.561524 -0.000038 24 H -5.410787 4.386608 24.243698 0.111843 1.244899 0.95690065E+01 0.98118557E+02 1.895443 1.796452 -1.250656 2.282764 0.994110 3.713239 10.580186 0.472309 1.264724 -0.711921 -0.014535 -0.014900 -0.036447 0.041972 0.009755 0.007994 0.004278 0.003210 0.034000 -0.015711 -0.001692 0.017403 1.932689 1.602073 0.239747 0.127592 1.820496 0.359702 2.375497 -0.000015 25 H -3.115550 7.028658 26.275890 0.111550 1.019851 0.71654254E+01 0.69691347E+02 1.782711 1.643658 -1.286172 2.267928 0.993014 3.861810 11.420575 0.445407 1.413880 -0.678998 0.030614 0.027592 0.006664 0.041748 0.011987 0.003369 0.007445 -0.010353 0.017177 -0.016004 -0.000349 0.016354 1.873951 1.896885 0.628004 -0.064919 2.153101 -0.097156 1.571866 -0.000004 26 H -4.061438 6.323285 28.266488 0.119037 1.224798 0.94558274E+01 0.96813038E+02 1.899998 1.807412 -1.076497 2.371625 0.996149 3.604227 10.311553 0.461770 1.295526 -0.706606 0.017181 0.017637 0.030882 0.039496 0.014356 0.000008 0.007520 -0.006401 0.016600 -0.018441 0.002833 0.015608 1.931717 1.713811 0.191571 0.267729 1.683936 0.242248 2.397405 -0.000003 27 H 12.601451 14.558387 3.306769 0.126292 1.126424 0.85240383E+01 0.84154602E+02 1.729597 1.664962 -0.880463 2.465376 0.999066 3.312766 8.994511 0.508720 1.219536 -0.724901 0.034886 0.011104 0.016417 0.040123 0.001360 0.007564 0.011833 0.008464 -0.034825 -0.019740 0.004790 0.014951 1.733459 2.080024 0.024903 0.334271 1.522678 0.077754 1.597677 -0.000003 28 H 12.418363 -0.047788 3.660323 0.112168 1.155130 0.84812001E+01 0.84857911E+02 1.844112 1.720514 -1.184980 2.316308 0.994900 3.685669 10.566839 0.467714 1.308851 -0.701867 0.009056 0.035585 0.022757 0.043200 0.000688 0.013431 0.012143 0.000821 -0.020494 -0.020266 0.002686 0.017580 1.909884 1.560221 -0.057758 0.049238 2.376790 0.484960 1.792642 0.000007 29 H 8.483533 13.714112 1.259722 0.117634 1.118289 0.80805670E+01 0.79694967E+02 1.790042 1.667653 -1.079653 2.368430 0.996291 3.586825 10.133869 0.481190 1.290627 -0.705943 -0.035978 -0.009958 -0.017969 0.041430 0.003970 0.007445 0.009814 0.006236 -0.028161 -0.016046 0.000937 0.015109 1.853458 2.379120 0.032618 0.418785 1.517526 0.155396 1.663728 0.000002 30 H 10.222593 12.217326 0.965588 0.125772 1.164446 0.87134105E+01 0.87298890E+02 1.828865 1.727838 -1.009120 2.406898 0.997676 3.492267 9.843780 0.475813 1.284840 -0.708945 -0.008186 -0.030191 -0.022032 0.038261 -0.001785 0.005345 0.011036 0.001458 -0.027869 -0.016921 0.006449 0.010472 1.861274 1.579777 -0.031299 0.106462 2.107900 0.560952 1.896146 0.000003 31 H 11.974517 7.176974 5.633094 0.120351 1.179788 0.90542958E+01 0.90835786E+02 1.792666 1.722597 -0.971526 2.420828 0.997961 3.386554 9.298084 0.496775 1.228977 -0.722809 -0.020608 -0.012356 -0.032468 0.040392 0.014669 0.008019 0.000513 0.010428 0.024017 -0.020232 0.003187 0.017045 1.807337 1.598429 0.139304 0.233230 1.618698 0.127748 2.204885 0.000010 32 H 11.204190 6.222463 7.588040 0.113744 1.091414 0.76845938E+01 0.75219435E+02 1.794542 1.649571 -1.122151 2.345859 0.995836 3.653685 10.453504 0.471242 1.327861 -0.697439 -0.033997 -0.024770 -0.004599 0.042314 0.011855 0.004683 0.003731 0.016398 0.029718 -0.019413 0.003826 0.015587 1.898433 2.208607 0.638197 -0.107174 1.942143 -0.060203 1.544549 0.000007 33 H -2.178758 8.250101 9.715305 0.111190 1.148772 0.83933304E+01 0.84083629E+02 1.854561 1.723059 -1.313534 2.252071 0.992881 3.833329 11.136282 0.460926 1.326470 -0.696836 0.012485 0.013643 0.035805 0.040299 0.007040 0.002876 0.002506 0.002481 0.025859 -0.011458 0.000943 0.010515 1.924941 1.761352 0.274291 0.450723 1.588335 0.190487 2.425135 0.000021 34 H -1.348841 9.177634 7.736592 0.109705 1.057200 0.76959436E+01 0.76478909E+02 1.839139 1.712834 -1.521845 2.146530 0.991223 4.135068 12.509449 0.431148 1.429552 -0.674658 0.024979 0.023136 0.002547 0.034143 0.007687 -0.000747 -0.002658 -0.003753 0.024524 -0.012056 0.002661 0.009395 1.919044 2.109884 0.666775 0.090637 1.997731 0.118466 1.649516 0.000094 35 H 3.983265 7.678175 1.515231 0.121097 1.128220 0.85611281E+01 0.84805300E+02 1.739454 1.673630 -1.013721 2.402341 0.997399 3.407037 9.335145 0.503959 1.226928 -0.722161 0.011293 0.035470 -0.015299 0.040245 0.003123 -0.007987 -0.009278 0.000530 -0.039693 -0.018548 0.003531 0.015016 1.741160 1.512652 0.066060 0.005699 2.233169 -0.197147 1.477658 -0.000004 36 H 5.684204 6.049629 1.631102 0.127457 1.079214 0.78174921E+01 0.74646825E+02 1.603967 1.533534 -0.895959 2.461626 0.998847 3.114146 8.002796 0.568606 1.128108 -0.747883 0.039773 0.009341 -0.013285 0.042961 0.004378 -0.006374 -0.008784 0.005830 -0.042061 -0.018264 0.002597 0.015667 1.615655 2.102789 0.043750 -0.220318 1.404965 -0.010079 1.339210 0.000002 37 H 3.054918 3.369995 3.107709 0.123094 1.140365 0.84856344E+01 0.82871808E+02 1.677612 1.609365 -0.915749 2.447477 0.998604 3.215196 8.411156 0.547933 1.144606 -0.743674 -0.008864 -0.036688 0.016303 0.041114 0.004205 -0.008637 -0.009441 -0.003865 -0.041242 -0.019155 0.002387 0.016768 1.682650 1.479026 0.009742 0.019274 2.140527 -0.278541 1.428396 0.000022 38 H 1.370911 4.956469 2.956186 0.108167 1.186719 0.91735189E+01 0.93274492E+02 1.850388 1.769576 -1.214412 2.297336 0.994336 3.724086 10.640304 0.470593 1.280071 -0.708267 -0.033537 -0.013720 0.009655 0.037499 0.002060 -0.005319 -0.011656 0.001163 -0.035895 -0.018418 0.004552 0.013866 1.865436 2.496750 0.112206 -0.152640 1.605684 0.014147 1.493875 -0.000006 39 H 9.679530 -3.779529 24.879501 0.130790 1.141074 0.83588499E+01 0.82563709E+02 1.776279 1.673487 -0.937205 2.437175 0.998813 3.387381 9.362306 0.493553 1.256404 -0.715665 0.026024 -0.023380 0.015320 0.038191 -0.011880 0.000958 -0.010868 -0.001465 0.006259 -0.015927 -0.000623 0.016550 1.806409 2.142037 -0.503042 0.130111 1.735316 -0.093003 1.541875 0.000404 40 H 7.824525 -3.220249 26.394732 0.136566 1.138570 0.84143270E+01 0.83100203E+02 1.768354 1.677066 -0.905299 2.459443 0.999024 3.305426 9.081850 0.494779 1.253465 -0.717369 -0.000873 -0.020478 0.036565 0.041918 -0.008371 -0.002162 -0.015347 -0.002940 0.030796 -0.019048 -0.001401 0.020449 1.799625 1.538091 0.034705 -0.140725 1.514968 -0.261757 2.345816 0.000383 41 H 3.730751 0.042662 26.255093 0.134216 1.174753 0.86946217E+01 0.86283280E+02 1.778349 1.682742 -0.947000 2.436441 0.998731 3.328631 9.067242 0.505376 1.221281 -0.724488 -0.020940 -0.003303 0.035874 0.041670 -0.009035 -0.016030 -0.005110 0.012013 0.028606 -0.021272 -0.000748 0.022020 1.798168 1.581262 0.055156 -0.303114 1.556652 -0.240772 2.256589 0.000431 42 H 2.931874 1.780342 24.680441 0.135336 1.219872 0.89228976E+01 0.89056502E+02 1.820073 1.701615 -1.008483 2.408015 0.998404 3.336648 9.092510 0.504311 1.216880 -0.725693 -0.032502 0.020224 0.012086 0.040143 -0.013722 -0.012098 -0.002732 0.015952 0.001142 -0.019979 -0.000330 0.020309 1.857305 2.115361 -0.581070 -0.067568 1.921729 0.019132 1.534824 0.000351 43 H -4.318713 -2.706279 23.542532 0.110242 1.076974 0.79112462E+01 0.78305928E+02 1.793580 1.685462 -1.279602 2.261394 0.994342 3.855094 11.232818 0.459549 1.346555 -0.692315 0.002003 0.029404 0.017851 0.034457 -0.006742 0.001807 0.006809 -0.002551 -0.015590 -0.010942 0.000259 0.010683 1.843723 1.515249 -0.010283 0.091177 2.230823 0.583827 1.785096 -0.000040 44 H -2.646486 -4.244968 23.584127 0.105179 1.313438 0.10217784E+02 0.10598881E+03 1.929340 1.828943 -1.251875 2.276297 0.994248 3.718993 10.490699 0.480981 1.227651 -0.720718 0.031431 0.009011 0.020778 0.038741 0.004621 0.008455 0.007604 0.002042 -0.021169 -0.013120 -0.001183 0.014303 1.950750 2.255416 -0.055664 0.497015 1.658898 0.154453 1.937936 -0.000010 45 H 4.221605 -3.343063 25.996612 0.112094 1.314451 0.98556532E+01 0.10173387E+03 1.968656 1.824884 -1.201018 2.303377 0.995321 3.693199 10.533735 0.468284 1.267116 -0.712091 -0.014777 -0.019505 -0.029889 0.038628 0.014534 0.003124 0.003624 0.001644 0.021876 -0.018213 0.004017 0.014196 2.044382 1.669137 0.275005 0.193172 1.962765 0.538969 2.501243 -0.000011 46 H 3.427195 -4.027199 28.097139 0.103656 1.128822 0.80479024E+01 0.79720455E+02 1.827051 1.681168 -1.285767 2.261976 0.993254 3.817730 11.001595 0.469514 1.316955 -0.698617 -0.024501 -0.030709 0.002721 0.039380 0.010284 -0.000033 0.003937 -0.001959 0.011112 -0.012630 0.002730 0.009901 1.920036 2.033083 0.662081 -0.059281 2.082502 -0.002848 1.644523 -0.000003 47 H 11.408603 5.117655 0.169349 0.097428 1.229694 0.94084728E+01 0.97043556E+02 1.940078 1.823453 -1.449013 2.177244 0.991466 4.040443 11.935046 0.448082 1.325261 -0.696555 0.009296 0.018370 0.032448 0.038429 0.008460 0.003745 0.004943 -0.004632 0.021323 -0.012325 -0.000111 0.012436 2.000513 1.797306 0.342446 0.349140 1.791648 0.313277 2.412585 -0.000011 48 H 6.498373 -0.635592 27.874310 0.099686 1.084450 0.79328588E+01 0.79526126E+02 1.875437 1.741057 -1.556907 2.120189 0.991421 4.280123 13.054865 0.426382 1.432938 -0.673471 0.021235 0.024419 0.000190 0.032361 0.009302 -0.003462 0.000736 -0.006530 0.029492 -0.015198 0.004603 0.010595 1.962789 2.052621 0.702069 0.074811 2.176263 0.065469 1.659484 -0.000079 49 H 4.090405 4.246320 23.539561 0.114610 1.210021 0.91445585E+01 0.92118367E+02 1.830922 1.735292 -0.933961 2.431843 0.998466 3.460657 9.571605 0.492390 1.234848 -0.720779 0.029493 0.008487 0.020782 0.037064 -0.001795 0.009668 0.009335 0.005197 -0.026185 -0.017721 0.005367 0.012354 1.858786 2.169595 -0.028155 0.528894 1.605374 0.096328 1.801389 -0.000010 50 H 2.380283 5.814570 23.554416 0.119209 1.066759 0.76360356E+01 0.74419553E+02 1.751304 1.634576 -1.009479 2.402747 0.997310 3.544910 10.029178 0.478975 1.312120 -0.701460 0.005700 0.035652 0.023030 0.042824 0.000927 0.008296 0.010907 -0.007527 -0.020313 -0.015913 0.001082 0.014832 1.806813 1.486375 -0.085525 0.077823 2.273898 0.436358 1.660166 -0.000011 51 H 4.851314 9.904332 15.300863 0.136474 1.115952 0.83560140E+01 0.83422277E+02 1.820886 1.728495 -1.115840 2.364448 0.996038 3.550409 10.218679 0.457567 1.340814 -0.696583 0.033330 -0.019333 0.015103 0.041385 -0.009337 0.001555 -0.012390 0.015298 0.006909 -0.018865 0.003214 0.015652 1.852566 2.267742 -0.412791 0.198046 1.653873 -0.001296 1.636083 0.000378 52 H 3.018740 10.384689 16.928994 0.138230 1.105773 0.81649855E+01 0.80882857E+02 1.799485 1.700887 -1.049610 2.396238 0.997212 3.468779 9.880010 0.465349 1.328699 -0.699567 0.003299 -0.018388 0.038101 0.042434 -0.008760 0.000349 -0.011506 0.000175 0.026168 -0.016063 -0.000500 0.016563 1.850734 1.573962 0.018640 -0.032465 1.453500 -0.179361 2.524740 0.000407 53 H -0.098122 -3.391041 16.423917 0.132482 1.154597 0.84163280E+01 0.82528303E+02 1.729164 1.632634 -0.970067 2.422089 0.998628 3.276283 8.761102 0.525944 1.187643 -0.732364 -0.022716 -0.006986 0.032599 0.040342 -0.005254 -0.013887 -0.005754 0.016818 0.017957 -0.017743 -0.001855 0.019598 1.751736 1.649064 0.132829 -0.345855 1.570357 -0.339508 2.035787 0.000445 54 H -1.021932 -1.706008 14.855207 0.134547 1.217257 0.88264733E+01 0.87547574E+02 1.793267 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H 4.198816 12.065636 8.434787 0.130941 1.188015 0.88756105E+01 0.89302833E+02 1.848208 1.743382 -1.103359 2.359658 0.997275 3.500175 9.875468 0.474046 1.284158 -0.709294 0.016518 -0.001047 -0.036965 0.040501 -0.011035 -0.014520 0.000454 0.000158 0.032302 -0.020122 -0.000714 0.020836 1.896401 1.487783 0.014654 -0.109700 1.611504 -0.122292 2.589917 0.000572 58 H 4.955583 10.241884 9.932191 0.133649 1.099686 0.81440495E+01 0.80705360E+02 1.794829 1.699512 -1.072378 2.381811 0.996869 3.527944 10.083679 0.464735 1.329962 -0.698693 0.018334 -0.030079 -0.017041 0.039132 -0.010826 -0.010848 0.000546 -0.007599 0.012485 -0.017248 0.002341 0.014907 1.826752 1.726723 -0.443429 -0.054103 2.151060 0.259089 1.602472 0.000404 59 H 3.180561 -3.695812 18.313499 0.110783 1.032252 0.74394768E+01 0.73328219E+02 1.814053 1.686453 -1.530090 2.145104 0.991284 4.097555 12.357356 0.433451 1.433631 -0.673978 0.024242 0.024311 0.000336 0.034334 0.009953 -0.000027 -0.001648 -0.002340 0.012873 -0.012237 0.003964 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0.82871019E+02 1.677653 1.609400 -0.915704 2.447513 0.998604 3.215132 8.411141 0.547902 1.144669 -0.743660 -0.035583 -0.012601 0.016304 0.041119 0.004512 -0.008499 -0.009563 0.002062 -0.041241 -0.019154 0.002387 0.016767 1.682691 2.131566 0.077371 -0.279060 1.488082 -0.009544 1.428425 -0.000019 146 H 1.899978 -1.329066 17.811393 0.108171 1.186665 0.91730318E+01 0.93268778E+02 1.850379 1.769569 -1.214392 2.297359 0.994336 3.724005 10.640207 0.470576 1.280128 -0.708255 -0.010196 -0.034776 0.009657 0.037504 0.001899 -0.011045 -0.006493 -0.001985 -0.035896 -0.018418 0.004550 0.013868 1.865427 1.592133 0.018454 0.029806 2.510281 -0.150368 1.493868 -0.000022 147 H -1.868473 12.441961 10.024294 0.130773 1.141004 0.83581916E+01 0.82555618E+02 1.776226 1.673438 -0.937175 2.437207 0.998813 3.387224 9.361796 0.493553 1.256429 -0.715661 -0.025942 0.023477 0.015320 0.038195 -0.011477 -0.010908 -0.000164 0.006306 0.006258 -0.015925 -0.000625 0.016550 1.806354 1.842746 -0.534037 -0.105917 2.034490 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0.79524969E+02 1.875421 1.741043 -1.556859 2.120210 0.991422 4.280083 13.054673 0.426386 1.432931 -0.673472 0.022100 0.023640 0.000191 0.032362 0.009776 0.001089 -0.003367 0.002575 0.029489 -0.015198 0.004605 0.010593 1.962772 2.030953 0.699816 0.057407 2.197893 0.081162 1.659470 -0.000073 157 H 6.690787 7.709980 8.684354 0.114572 1.210079 0.91450797E+01 0.92124718E+02 1.830965 1.735330 -0.933992 2.431814 0.998466 3.460748 9.571842 0.492390 1.234832 -0.720783 0.005404 0.030209 0.020781 0.037062 -0.002290 0.008290 0.010580 -0.004347 -0.026182 -0.017722 0.005368 0.012354 1.858831 1.617181 -0.085414 0.041292 2.157881 0.536027 1.801432 0.000024 158 H 8.426974 6.170636 8.699209 0.119185 1.066760 0.76360396E+01 0.74419554E+02 1.751305 1.634578 -1.009442 2.402761 0.997310 3.544911 10.029157 0.478975 1.312122 -0.701460 0.034875 0.009347 0.023026 0.042823 0.001678 0.009994 0.009378 0.006988 -0.020311 -0.015915 0.001082 0.014833 1.806814 2.283068 -0.002957 0.426008 1.477207 0.122391 1.660166 0.000007 159 C 1.059773 8.086926 0.974502 0.187999 34.130227 0.38933500E+03 0.90048379E+04 9.657056 6.944575 -0.291763 1.915579 0.999403 27.250367 80.607641 0.570104 0.464514 -1.023946 -0.034576 0.042348 -0.018857 0.057831 -0.001364 -0.006630 -0.005510 0.002752 -0.011932 -0.010567 0.002795 0.007772 11.862514 7.542472 -3.138874 1.814970 10.449522 -4.140287 17.595549 0.001213 160 C -4.103814 1.340426 29.437078 -0.187706 33.519568 0.49294223E+03 0.12024892E+05 9.105614 7.463459 -0.003672 1.953733 0.999461 31.426656 93.702199 0.592523 0.423756 -1.053739 0.006196 0.005128 -0.010957 0.013592 0.006006 -0.019841 0.012994 0.011926 -0.028920 -0.029013 0.005990 0.023023 10.011243 6.983705 -3.248990 -0.040997 11.203065 -0.485334 11.846960 0.001705 161 C -4.481226 2.299911 28.545766 -0.185970 33.077448 0.49114839E+03 0.11960663E+05 9.013063 7.442270 0.032729 1.967463 0.999406 31.233668 92.804790 0.594750 0.422892 -1.055119 0.020853 -0.002243 0.003155 0.021210 0.005213 -0.018232 0.010442 0.029846 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5.098638 0.000029 205 C 2.254608 5.191991 2.697706 -0.141423 33.204546 0.44963220E+03 0.10692464E+05 9.025971 7.107853 0.085257 1.998894 0.999520 29.883219 87.260640 0.611273 0.421357 -1.057863 0.025168 -0.015249 -0.007965 0.030486 0.017459 -0.007195 -0.003939 0.032954 0.032698 -0.029471 0.005720 0.023751 10.338364 12.884063 -4.325557 0.126709 12.958157 -1.039060 5.172872 -0.000047 206 C 5.602931 3.536307 2.433283 0.573313 25.785539 0.26888813E+03 0.56616933E+04 8.039280 5.783030 0.013555 2.044213 0.999625 22.998561 64.623299 0.623679 0.466413 -1.024292 0.026116 -0.023277 0.008460 0.035993 0.101038 0.035047 0.044183 -0.009854 0.098837 -0.117822 -0.002861 0.120684 9.970522 11.966640 -5.572321 -0.655371 10.817184 -1.927544 7.127741 0.000002 207 C 8.738224 -2.457512 23.468256 0.184463 35.370478 0.40479802E+03 0.94101420E+04 9.685539 6.924783 -0.093212 1.975179 0.999644 27.033673 78.959110 0.593121 0.444227 -1.040276 -0.047035 0.033886 0.016207 0.060193 -0.005572 -0.001259 -0.005149 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25.402404 -0.180910 32.856281 0.45766088E+03 0.10917857E+05 8.868863 7.122313 0.133615 2.001120 0.999715 30.499734 88.834675 0.617707 0.415652 -1.062816 -0.001881 0.013116 -0.002763 0.013535 0.003265 -0.016186 0.013814 0.030348 0.023863 -0.027471 0.000499 0.026971 9.552622 8.287002 -2.588843 -1.150677 8.909637 -2.803139 11.461227 0.002691 214 C 3.666681 1.192152 24.549715 -0.186918 33.059513 0.44915023E+03 0.10663996E+05 8.882420 7.033279 0.149516 2.004767 0.999750 30.488569 88.573098 0.624629 0.413005 -1.064582 -0.000576 -0.006197 0.011353 0.012947 -0.002890 -0.012182 0.016594 0.025326 -0.003442 -0.024763 0.000826 0.023937 9.636251 9.456853 -4.135840 -0.514076 9.559793 -2.175832 9.892107 0.002133 215 C 4.519514 1.139313 23.417748 0.178387 36.546267 0.39490815E+03 0.90905562E+04 9.772864 6.760397 -0.050447 1.985473 0.999589 26.720805 76.746918 0.613101 0.433990 -1.050166 0.040199 -0.050065 0.014792 0.065889 -0.001903 -0.004208 -0.001163 -0.002527 0.014566 -0.006352 -0.000245 0.006597 11.923290 8.980540 -4.295441 1.173399 11.610521 -5.954716 15.178808 0.001406 216 C -4.412185 -3.500745 23.028542 -0.150384 35.943411 0.44624124E+03 0.10601996E+05 9.549127 7.103550 0.013619 1.979307 0.998961 29.910313 87.575146 0.607961 0.424045 -1.055163 0.013646 -0.020695 -0.007932 0.026028 0.010409 -0.016509 0.005953 -0.027755 0.018134 -0.029123 0.014113 0.015010 11.290975 14.240777 -5.040456 2.435601 11.884151 2.122281 7.747998 -0.000057 217 C -3.406616 -4.415040 23.040426 -0.082730 34.532326 0.42234139E+03 0.98898856E+04 9.279777 6.894410 -0.037617 1.960350 0.999613 29.307211 84.989319 0.619750 0.422048 -1.057173 -0.024934 -0.003785 -0.022998 0.034132 0.024230 0.004460 -0.010516 0.019758 0.010433 -0.031509 0.006832 0.024677 10.978998 12.392852 -5.653690 1.099475 13.149727 2.749273 7.394415 -0.000034 218 C 5.486987 -1.896807 26.718575 0.104194 37.293956 0.41310295E+03 0.96081211E+04 9.933610 6.927823 -0.359830 1.898406 0.998716 26.828502 77.219805 0.604449 0.435679 -1.050125 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0.87724266E+04 9.761651 6.499345 0.058701 2.037487 0.999460 26.290511 72.918742 0.658264 0.409900 -1.074421 0.002028 0.018937 -0.027534 0.033479 -0.014915 0.001763 0.006698 -0.014051 -0.078939 -0.027755 -0.002288 0.030043 12.640127 10.259000 5.094305 -4.421499 9.448986 -2.984941 18.212395 -0.000015 222 C 5.323967 -1.730403 29.095408 -0.083425 36.216693 0.42904836E+03 0.10122172E+05 9.682226 7.018470 -0.125829 1.935821 0.999519 29.544836 86.993428 0.603016 0.430536 -1.048226 -0.014102 -0.004889 -0.035906 0.038884 -0.021986 0.009194 0.016896 -0.003731 -0.012656 -0.032127 0.006259 0.025868 11.747665 10.356244 5.415753 -2.732122 9.791610 -2.411914 15.095140 -0.000005 223 C 5.853199 -1.333190 27.886195 -0.158838 37.101406 0.45382285E+03 0.10861406E+05 9.829480 7.202452 -0.081684 1.949507 0.997801 30.295930 89.940102 0.597036 0.428653 -1.049044 -0.016744 -0.013958 0.025845 0.033810 -0.001456 0.001300 -0.005261 -0.002093 -0.073446 -0.025234 0.010484 0.014750 11.883758 8.807940 4.102800 -1.196279 9.057035 -0.447374 17.786300 -0.000115 224 C 9.631609 3.300886 0.778413 0.649082 22.833472 0.22690811E+03 0.46218881E+04 7.609209 5.459921 -0.296762 1.971548 0.999397 21.995801 62.657561 0.610355 0.492668 -1.001043 -0.034515 -0.036746 0.030790 0.059073 -0.068987 0.062087 -0.009145 0.076940 -0.204452 -0.095379 -0.035003 0.130382 9.315321 7.384741 3.221615 -3.430948 8.171867 -2.252837 12.389355 0.000005 225 C 3.308722 4.088139 23.022600 -0.145645 35.269708 0.42764145E+03 0.10032778E+05 9.378704 6.901254 0.154019 2.023469 0.999501 29.508136 85.304866 0.625111 0.417645 -1.061268 -0.026727 0.015753 -0.001810 0.031077 0.013040 0.014712 -0.000801 0.023743 0.008289 -0.021306 -0.003250 0.024556 11.376011 12.501022 -6.002736 1.343120 14.470473 2.403129 7.156537 -0.000054 226 C 2.292309 5.026201 23.034484 -0.091229 35.350522 0.42986457E+03 0.10085939E+05 9.412491 6.938068 0.070884 1.996200 0.999658 29.076903 83.734458 0.621648 0.419930 -1.061090 0.003501 -0.023820 -0.011992 0.026897 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0.032667 1.967472 0.999405 31.231943 92.798394 0.594755 0.422897 -1.055118 0.004397 -0.020500 -0.003140 0.021200 0.002040 0.012272 -0.017053 -0.031365 -0.005682 -0.025275 -0.002027 0.027302 9.907963 10.440963 -1.540087 -1.192567 5.900937 -0.724314 13.381989 0.002037 230 C 2.078731 11.450434 15.321660 0.192956 33.350593 0.39221474E+03 0.90893203E+04 9.536063 6.990879 -0.329255 1.906677 0.999167 27.218521 80.626039 0.565624 0.467273 -1.022302 0.026618 0.006720 -0.053181 0.059849 -0.003595 -0.004479 -0.005363 -0.016648 -0.006599 -0.011513 -0.000180 0.011694 11.504966 15.725206 -2.986018 -4.371998 6.705435 -0.007758 12.084256 0.001226 231 C 0.817141 11.772982 15.835651 -0.077508 45.334865 0.48917253E+03 0.11820144E+05 11.058788 7.434911 -0.046794 1.984415 0.999034 28.579121 82.734825 0.598170 0.423761 -1.061752 -0.009412 -0.016973 0.037028 0.041806 0.033060 0.004286 0.014865 -0.053680 0.067060 -0.053846 0.011022 0.042824 13.961781 14.636705 -2.917801 -2.853678 10.685971 -4.976784 16.562668 0.000628 232 C -0.067005 12.571384 15.110717 0.189334 34.858922 0.38750284E+03 0.89093990E+04 9.581562 6.768451 -0.081263 1.981810 0.999630 26.735945 77.635217 0.600894 0.443338 -1.040902 0.002144 0.035458 -0.050741 0.061939 -0.004733 -0.000243 0.003732 -0.002709 -0.018855 -0.007628 -0.001106 0.008734 11.566863 11.709472 -4.931828 1.618178 11.127585 -5.273041 11.863533 0.001051 233 C 0.316619 -3.070688 15.630649 -0.184618 33.322749 0.46179671E+03 0.11022517E+05 8.902137 7.127002 0.146772 2.001774 0.999757 30.519273 88.421956 0.622131 0.412472 -1.066676 -0.003145 0.013591 -0.000403 0.013956 0.007630 -0.022160 0.015474 0.024252 0.022807 -0.031718 0.000874 0.030844 9.598954 9.974791 -1.942107 -1.363504 8.458888 -3.442542 10.363184 0.002649 234 C -0.182118 -2.145532 14.786873 -0.184632 33.392444 0.45666519E+03 0.10862159E+05 8.880900 7.057192 0.165486 2.007285 0.999763 30.453186 87.879584 0.629637 0.408975 -1.069683 0.004839 -0.002309 0.010998 0.012235 -0.003224 -0.020424 0.010416 0.032361 -0.005606 -0.022821 -0.008833 0.031655 9.617238 11.407568 -3.224405 -0.812705 8.432172 -2.667865 9.011975 0.002176 235 C 0.815122 -1.959478 13.752951 0.178832 37.041560 0.40114763E+03 0.92742337E+04 9.887138 6.832578 0.012061 2.006170 0.999539 26.813687 77.283568 0.607066 0.436412 -1.048278 0.043267 -0.039643 0.022666 0.062907 -0.004735 -0.002182 -0.003499 -0.002521 0.014860 -0.008501 0.001968 0.006534 12.021942 9.746453 -3.460992 0.251414 12.425717 -6.880788 13.893657 0.001213 236 C 0.776096 -0.986234 12.760623 -0.097674 48.688814 0.48644679E+03 0.11712547E+05 11.486883 7.355049 -0.008560 1.987815 0.999291 28.698580 82.349987 0.609990 0.417030 -1.068315 -0.029515 0.025796 -0.000784 0.039207 -0.015045 0.030245 0.034036 0.005166 -0.069676 -0.060006 0.026799 0.033207 14.834490 16.309713 -6.670749 -2.311666 14.041482 -4.249062 14.152276 0.000471 237 C 1.748767 -0.852484 11.783150 0.189977 34.939988 0.38308889E+03 0.87711047E+04 9.532814 6.699044 -0.043286 1.992791 0.999616 26.569051 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0.10829852E+05 9.632088 7.192252 -0.077955 1.953910 0.997743 30.047359 88.704557 0.599071 0.427940 -1.051000 -0.002095 -0.023237 0.021003 0.031392 -0.005985 -0.012997 0.001407 -0.001755 -0.069666 -0.027634 0.007557 0.020078 11.476514 8.513525 4.134832 -0.560014 9.495306 -2.116603 16.420710 -0.000043 249 C 0.537148 11.040114 19.501916 -0.087990 34.743360 0.43121784E+03 0.10152127E+05 9.336744 6.976655 -0.073714 1.948858 0.999520 29.439415 85.650232 0.614634 0.423281 -1.056221 -0.006169 -0.006090 -0.030179 0.031399 -0.014151 0.003734 0.021059 -0.005181 0.021995 -0.027133 0.001216 0.025918 11.164562 9.159708 4.929117 -1.676561 10.107989 -3.408761 14.225989 -0.000036 250 C -0.349518 9.960163 19.507858 -0.051856 38.514759 0.43091943E+03 0.10008260E+05 9.795763 6.813721 0.197327 2.071019 0.999373 26.968524 74.591290 0.652739 0.404021 -1.083013 0.019444 0.013204 -0.046513 0.052114 0.002590 -0.004654 0.009882 -0.012412 -0.001216 -0.012076 -0.001398 0.013474 12.571178 9.310714 5.157747 -2.471356 10.801984 -4.619758 17.600836 -0.000037 251 C -0.880546 9.532324 18.298644 -0.070697 35.076104 0.43392775E+03 0.10242849E+05 9.486468 7.059323 -0.107582 1.947569 0.999433 29.097548 85.062700 0.602508 0.430665 -1.050544 0.040841 -0.003374 -0.009118 0.041982 -0.004937 0.001491 0.017385 0.008941 -0.081661 -0.034394 0.013035 0.021359 11.278635 8.661107 4.192359 -1.611369 9.300856 -2.701493 15.873942 -0.000016 252 C -0.525071 10.126986 17.119141 -0.131321 35.000988 0.43841390E+03 0.10364759E+05 9.385917 7.029770 0.019873 1.988383 0.998626 29.457558 85.893640 0.612918 0.422697 -1.056543 0.014801 -0.031719 0.018825 0.039744 -0.006998 0.016043 0.014147 -0.007695 -0.025888 -0.027533 0.010834 0.016699 11.170501 8.753415 4.792183 -2.256844 10.561603 -3.049084 14.196483 -0.000031 253 C -0.706070 9.289141 20.788377 0.677128 22.946678 0.23516070E+03 0.48211102E+04 7.603833 5.538148 -0.200119 2.005933 0.999217 21.809139 61.829726 0.610841 0.489098 -1.005329 -0.014478 -0.041466 0.057612 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-0.006825 -0.037673 0.013250 0.024423 12.473267 8.485971 4.270376 -3.168582 11.016016 -2.718525 17.917813 -0.000153 262 C 5.522027 -0.247260 8.396163 -0.143715 34.846381 0.43842087E+03 0.10343238E+05 9.301153 6.999479 0.106544 2.012655 0.999074 29.410205 85.080639 0.619540 0.419055 -1.061055 0.018821 0.005652 -0.021321 0.028995 -0.001745 0.009961 0.022881 0.008936 -0.012793 -0.028263 0.006367 0.021896 11.081387 9.007929 4.835068 -3.121904 10.725501 -3.025866 13.510731 -0.000011 263 C 6.043193 0.259125 7.231515 -0.071299 34.218037 0.41808711E+03 0.97699601E+04 9.293560 6.904803 -0.014404 1.977974 0.999610 28.818744 83.610259 0.612933 0.427629 -1.053228 -0.007608 -0.025905 0.007664 0.028066 0.000541 0.020701 -0.001206 -0.011127 -0.063865 -0.032682 0.016197 0.016485 11.082314 8.150347 4.195477 -2.606781 10.322638 -2.209843 14.773959 0.000012 264 C 5.851897 -0.357483 6.019330 -0.044524 38.404349 0.42308119E+03 0.98099877E+04 9.833984 6.808051 0.089863 2.040887 0.999304 26.953959 75.207365 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0.999661 26.648466 77.321838 0.602943 0.443402 -1.040544 -0.005439 -0.033700 0.049134 0.059828 -0.001485 0.003049 0.000529 0.004944 -0.013091 -0.005473 -0.000379 0.005852 11.335365 9.652963 -5.073839 1.080275 12.465956 -4.876308 11.887178 -0.001809 349 C 4.595360 9.398563 4.308010 -0.180843 32.852585 0.45760030E+03 0.10916046E+05 8.868294 7.121892 0.133651 2.001174 0.999715 30.497126 88.825457 0.617719 0.415658 -1.062813 0.001882 -0.013123 0.002743 0.013538 0.003275 -0.016174 0.013823 0.030359 0.023796 -0.027479 0.000522 0.026957 9.551994 8.286458 -2.588613 -1.150640 8.909023 -2.802934 11.460499 -0.003114 350 C 5.029810 8.452223 5.160699 -0.186862 33.055917 0.44909229E+03 0.10662272E+05 8.881865 7.032864 0.149593 2.004833 0.999750 30.486072 88.564294 0.624643 0.413010 -1.064579 0.000583 0.006182 -0.011363 0.012949 -0.002868 -0.012177 0.016594 0.025332 -0.003428 -0.024768 0.000844 0.023924 9.635641 9.456332 -4.135598 -0.514068 9.559199 -2.175626 9.891392 -0.002533 351 C 4.176977 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8.878609 11.789907 14.923541 -0.184643 33.393588 0.45668392E+03 0.10862721E+05 8.881084 7.057330 0.165465 2.007266 0.999763 30.453976 87.882464 0.629632 0.408975 -1.069683 -0.004845 0.002316 -0.010997 0.012238 -0.003225 -0.020422 0.010415 0.032370 -0.005628 -0.022822 -0.008835 0.031657 9.617439 11.407801 -3.224474 -0.812722 8.432351 -2.667930 9.012167 0.002193 371 C 7.881369 11.603853 15.957463 0.178831 37.041863 0.40114982E+03 0.92743033E+04 9.887196 6.832599 0.012034 2.006159 0.999539 26.813849 77.284290 0.607065 0.436412 -1.048277 -0.043269 0.039644 -0.022665 0.062909 -0.004733 -0.002188 -0.003503 -0.002522 0.014872 -0.008504 0.001965 0.006539 12.022036 9.746504 -3.461040 0.251448 12.425845 -6.880869 13.893760 0.001244 372 C 7.920395 10.630609 16.949791 -0.097697 48.690279 0.48646114E+03 0.11712996E+05 11.487149 7.355184 -0.008603 1.987795 0.999291 28.699097 82.352227 0.609981 0.417033 -1.068312 0.029511 -0.025794 0.000785 0.039203 -0.015052 0.030244 0.034032 0.005167 -0.069686 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21.340990 0.113853 36.984997 0.42136014E+03 0.98288644E+04 9.870106 6.989489 -0.293519 1.920930 0.998818 26.668114 76.363877 0.603931 0.434779 -1.052797 0.007716 0.010027 -0.020267 0.023892 -0.017701 -0.021805 -0.016795 0.009129 -0.006836 -0.037671 0.013243 0.024427 12.473151 8.485936 4.270366 -3.168571 11.015942 -2.718517 17.917574 -0.000142 398 C 3.174464 9.891635 21.314251 -0.143722 34.846681 0.43842471E+03 0.10343357E+05 9.301221 6.999521 0.106500 2.012640 0.999074 29.410383 85.081441 0.619536 0.419057 -1.061054 -0.018832 -0.005639 0.021318 0.028999 -0.001744 0.009959 0.022883 0.008948 -0.012779 -0.028265 0.006368 0.021897 11.081479 9.008008 4.835108 -3.121958 10.725566 -3.025924 13.510863 -0.000050 399 C 2.653298 9.385250 22.478899 -0.071313 34.218851 0.41809798E+03 0.97702886E+04 9.293715 6.904899 -0.014445 1.977953 0.999610 28.819286 83.612454 0.612927 0.427630 -1.053226 0.007595 0.025918 -0.007664 0.028074 0.000550 0.020704 -0.001207 -0.011127 -0.063857 -0.032683 0.016202 0.016481 11.082511 8.150489 4.195563 -2.606835 10.322814 -2.209896 14.774229 -0.000027 400 C 2.844594 10.001858 23.691084 -0.044546 38.405405 0.42309362E+03 0.98103633E+04 9.834200 6.808178 0.089803 2.040862 0.999304 26.954424 75.209384 0.642985 0.410825 -1.075337 0.024995 0.006815 -0.039982 0.047642 0.009004 0.016039 -0.009351 0.001290 -0.009739 -0.023596 0.007735 0.015861 12.467959 9.690790 5.605987 -3.916361 11.478580 -2.807917 16.234509 -0.000045 401 C 5.332072 -4.921315 23.735650 -0.085446 35.900095 0.43906179E+03 0.10382804E+05 9.567301 7.058266 -0.036746 1.964351 0.999493 29.368240 85.614706 0.608717 0.425502 -1.054910 0.009813 -0.014299 -0.027804 0.032769 -0.015100 0.013254 0.007706 0.002315 0.010984 -0.024697 0.008228 0.016469 11.459820 8.821042 5.430372 -2.233544 11.658429 -1.588353 13.899988 -0.000037 402 C 5.848790 -4.387649 22.556146 -0.146932 36.422114 0.46495116E+03 0.11176930E+05 9.708006 7.297725 -0.090742 1.949373 0.997838 30.158595 89.248983 0.593187 0.429535 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0.44869345E+03 0.10625894E+05 8.833347 7.048622 0.175679 2.027397 0.999699 29.539265 85.061847 0.622874 0.415231 -1.065608 -0.024087 0.021704 0.001204 0.032445 0.017331 -0.013383 -0.002018 0.017845 0.001252 -0.021246 -0.004369 0.025614 9.975258 12.406463 -4.062951 -0.608661 12.334332 -0.481299 5.184980 -0.000054 406 C 2.419407 2.174851 16.762616 -0.102160 31.295334 0.41367016E+03 0.95807249E+04 8.564196 6.750995 0.198690 2.037504 0.999598 28.632005 81.018123 0.640102 0.413155 -1.069029 0.008778 -0.024520 0.004352 0.026405 0.008944 0.001306 -0.013016 -0.035316 -0.022557 -0.018531 -0.009383 0.027914 9.697889 13.163106 -4.055935 -0.769333 10.916884 -0.571155 5.013676 0.000008 407 C 1.196994 1.764137 17.223127 -0.008615 35.889278 0.42918013E+03 0.99833587E+04 9.477887 6.893592 0.022337 2.021055 0.999160 26.770127 74.723362 0.634141 0.415224 -1.072878 0.030300 -0.025753 -0.000908 0.039776 -0.006067 -0.007602 -0.008265 -0.007373 0.024402 -0.016015 0.002197 0.013818 11.796002 15.547986 -6.565088 -1.302178 14.308583 -0.248323 5.531438 -0.000052 408 C 0.993643 0.461250 17.630160 -0.108435 31.692868 0.41678848E+03 0.96944416E+04 8.688857 6.805235 0.131886 2.014777 0.999711 28.971924 82.805840 0.631971 0.416679 -1.064191 0.021378 0.000264 -0.004941 0.021943 0.011287 -0.017574 -0.003841 0.020011 -0.000502 -0.016933 -0.009867 0.026799 9.940981 12.022795 -4.502889 -1.170660 12.701708 -0.065205 5.098442 -0.000020 409 C 2.043146 -0.425797 17.552913 -0.141410 33.203672 0.44962020E+03 0.10692098E+05 9.025805 7.107748 0.085322 1.998924 0.999520 29.882635 87.258378 0.611279 0.421356 -1.057865 -0.017771 0.023465 -0.007962 0.030493 0.013722 -0.003179 -0.007565 -0.039405 0.032691 -0.029473 0.005717 0.023756 10.338139 13.844134 -4.225860 -1.046589 11.997499 0.018925 5.172784 -0.000074 410 C 0.051113 2.734006 17.288490 0.573308 25.785543 0.26888896E+03 0.56617118E+04 8.039261 5.783028 0.013619 2.044236 0.999625 22.998554 64.623151 0.623681 0.466411 -1.024294 -0.025846 0.023572 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8.768446 7.209307 0.089403 1.988559 0.999663 30.667674 90.122868 0.607408 0.420555 -1.057643 -0.008783 0.007174 -0.003847 0.011975 0.008213 -0.025647 0.014152 0.018831 0.004590 -0.032465 0.001218 0.031246 9.458728 7.241064 -2.263390 -0.859983 9.267707 -2.156166 11.867412 -0.003221 414 C 0.267628 10.111259 10.009438 0.186416 34.465710 0.39457559E+03 0.91381833E+04 9.620572 6.911162 -0.148104 1.964560 0.999471 26.995399 79.382670 0.582604 0.453945 -1.031930 0.009339 0.036362 -0.052386 0.064449 0.000614 -0.005028 -0.004464 0.014110 -0.027167 -0.012091 -0.000827 0.012918 11.595835 9.160669 -4.820316 1.349469 13.389282 -4.867866 12.237554 -0.001777 415 C 0.893586 8.994314 10.559081 -0.069977 45.162320 0.47830818E+03 0.11494556E+05 11.031301 7.360333 -0.027514 1.993101 0.999122 28.362760 81.922516 0.600072 0.424735 -1.060990 -0.010344 -0.014171 0.040903 0.044507 0.047786 0.015561 0.007890 0.005665 0.073459 -0.060409 0.012638 0.047772 13.837883 12.492696 -3.817287 -3.187643 12.540933 -4.281921 16.480020 -0.000741 416 C 1.958539 8.360634 9.932191 0.191353 34.184818 0.38157085E+03 0.87419351E+04 9.456545 6.716913 -0.126682 1.967775 0.999661 26.648545 77.322025 0.602946 0.443400 -1.040545 0.032948 0.008871 -0.049183 0.059860 -0.001962 0.000189 0.003069 -0.004211 -0.013009 -0.005435 -0.000395 0.005830 11.335392 13.476616 -4.677623 -4.961663 8.642380 0.571836 11.887178 -0.001811 417 C 2.710486 7.308246 10.547197 -0.180885 32.854008 0.45762121E+03 0.10916672E+05 8.868498 7.122007 0.133703 2.001173 0.999715 30.498159 88.829051 0.617721 0.415652 -1.062816 0.013229 -0.000541 -0.002760 0.013525 0.000082 0.015415 -0.014669 -0.031039 0.023840 -0.027472 0.000507 0.026965 9.552241 9.433522 -2.469850 -2.669490 7.762379 -1.433490 11.460823 -0.003121 418 C 3.696571 6.973666 9.694508 -0.186873 33.056576 0.44909920E+03 0.10662488E+05 8.881980 7.032906 0.149568 2.004817 0.999750 30.486567 88.566246 0.624642 0.413008 -1.064579 -0.006108 -0.001236 0.011348 0.012946 -0.005410 0.017765 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10.410392 -0.000024 505 O -0.335458 7.398655 28.780478 -0.723270 46.615078 0.67791720E+03 0.17305306E+05 10.358833 8.101617 0.260994 2.082588 0.998260 30.633066 83.541703 0.660854 0.363076 -1.133418 -0.076883 -0.064091 0.059601 0.116494 -0.038757 0.028750 -0.050676 0.020106 -0.206979 -0.092162 -0.000796 0.092958 12.499063 11.601781 5.509772 -3.993401 14.404878 -5.108674 11.490530 -0.000003 506 O 8.528896 2.789190 6.751394 -0.685730 46.611277 0.69759545E+03 0.17929575E+05 10.396483 8.287520 0.100434 2.046513 0.996255 30.175859 82.487312 0.645450 0.369213 -1.129051 -0.050405 0.063980 0.044459 0.092794 0.071287 -0.033550 -0.013928 -0.049338 0.118008 -0.097929 0.017694 0.080235 12.153875 9.319580 -1.370242 -0.033888 18.186534 4.775299 8.955510 0.000014 507 O 8.931570 -0.101950 7.850383 -0.659268 35.790378 0.57510633E+03 0.14086969E+05 8.628728 7.449360 0.242072 2.104087 0.996753 29.148483 77.824010 0.691060 0.361844 -1.134581 -0.037943 -0.030292 0.086115 0.098859 -0.045928 0.033407 0.046181 0.030511 -0.043732 -0.086362 0.030678 0.055685 9.462712 8.341754 1.595081 1.254478 6.469588 -0.058584 13.576794 0.000020 508 O 10.174624 1.368938 8.947885 -0.753424 53.929515 0.83421978E+03 0.22432013E+05 11.439786 9.059731 0.010453 1.984073 0.997762 32.239243 90.278328 0.617358 0.368962 -1.128718 -0.075018 -0.087617 0.036994 0.121132 -0.062254 -0.002634 0.021179 0.041496 -0.301507 -0.104214 -0.012636 0.116850 13.816072 14.207777 7.362491 -2.383952 16.836875 -3.430338 10.403565 0.000004 509 O -4.202081 5.559189 17.005944 -0.612280 38.830494 0.59206658E+03 0.14588137E+05 9.176192 7.587687 0.285854 2.131718 0.996041 28.496068 75.965542 0.681706 0.364653 -1.133944 -0.070984 0.034969 -0.016586 0.080850 0.055293 -0.066347 0.006636 -0.042576 0.018801 -0.097560 0.019669 0.077891 10.506169 8.678465 -1.221686 0.500549 15.182128 2.774787 7.657914 -0.000015 510 O -3.173554 6.863037 18.444819 -0.777856 53.165372 0.86401648E+03 0.23420876E+05 11.288041 9.202592 -0.044691 1.970303 0.996689 32.575161 91.368469 0.614746 0.367561 -1.130616 -0.014686 0.086575 -0.117780 0.146912 0.079805 0.001996 -0.037603 0.056933 0.072584 -0.104846 0.024285 0.080561 12.937925 14.254652 -0.467506 5.518771 10.251241 0.246637 14.307882 -0.000016 511 O 1.157775 8.738949 24.759768 -0.824084 58.491175 0.93203380E+03 0.25731180E+05 12.030876 9.531198 -0.109889 1.938487 0.997444 33.449054 94.482398 0.606993 0.365506 -1.132934 0.122930 0.001296 -0.061892 0.137637 -0.011047 -0.002214 0.033698 -0.044270 -0.226190 -0.083330 0.013240 0.070091 14.351899 18.269018 6.481091 -0.254825 12.382994 -0.799727 12.403686 -0.000020 512 O 2.555345 9.851457 26.045337 -0.574811 32.262960 0.48671622E+03 0.11420473E+05 8.011733 6.808757 0.561474 2.228347 0.997258 27.589338 71.801646 0.730814 0.357183 -1.139689 0.043170 0.051888 -0.036220 0.076602 -0.078168 0.041868 0.045865 -0.057889 -0.018730 -0.114434 0.025398 0.089036 8.807583 6.355686 1.470589 1.011672 7.691657 0.810539 12.375407 -0.000026 513 O -0.863505 2.575153 18.129295 -0.646377 35.893715 0.54271374E+03 0.13055313E+05 8.568819 7.138591 0.675067 2.241467 0.998994 28.629505 74.867591 0.723110 0.352116 -1.146445 0.048897 -0.074305 0.026956 0.092945 0.048682 -0.039691 0.042221 0.065100 0.103945 -0.099501 0.033549 0.065952 9.781820 12.985250 -2.658302 -4.871184 7.047910 0.864738 9.312299 -0.000032 514 O 0.030439 3.724022 16.471454 -0.643802 37.246856 0.59071476E+03 0.14511735E+05 8.808441 7.482384 0.601775 2.210620 0.998456 29.147498 76.982718 0.701506 0.355413 -1.143979 0.096948 -0.007062 -0.035495 0.103483 0.039095 0.043732 -0.057971 -0.116107 0.086333 -0.111140 0.016471 0.094670 9.875309 7.432146 -3.176675 0.712782 13.499008 -3.839623 8.694773 -0.000020 515 O 11.708163 -0.057614 6.715148 -0.718521 42.727908 0.69411562E+03 0.17795979E+05 9.725685 8.182827 0.220520 2.069214 0.997669 30.750352 83.617533 0.660404 0.361748 -1.136226 0.091224 -0.013284 0.060443 0.110234 0.050097 -0.018378 -0.055650 0.044846 0.116605 -0.086737 -0.000652 0.087389 11.011703 16.124836 -2.914677 3.699393 7.865521 -0.460734 9.044753 0.000025 516 O 0.185441 6.909696 16.622977 -0.631664 31.791762 0.54646286E+03 0.13193929E+05 7.807748 7.148515 0.562353 2.175152 0.999467 29.602117 78.050628 0.723420 0.350673 -1.145379 0.014182 0.014587 -0.044119 0.048584 -0.077571 0.089624 0.108732 0.004212 -0.102212 -0.188586 0.085694 0.102892 8.080494 6.698644 0.877509 2.135205 7.132718 0.185352 10.410119 -0.000058 517 O -1.586087 6.011711 15.785143 -0.723265 46.615529 0.67792368E+03 0.17305522E+05 10.358928 8.101678 0.260949 2.082574 0.998260 30.633137 83.542154 0.660848 0.363078 -1.133416 0.055821 0.083077 -0.059593 0.116486 -0.039994 -0.053369 0.023371 -0.003781 -0.206978 -0.092160 -0.000796 0.092956 12.499209 13.245317 5.680156 -4.669882 12.761628 -4.498853 11.490683 -0.000011 518 O 9.690146 4.077011 8.103813 -0.685732 46.611845 0.69760562E+03 0.17929909E+05 10.396581 8.287592 0.100392 2.046497 0.996255 30.176039 82.488081 0.645446 0.369214 -1.129050 -0.068825 0.043552 -0.044481 0.092802 0.074831 -0.010388 -0.034810 0.019041 0.117990 -0.097928 0.017695 0.080233 12.153996 18.373498 -0.431927 4.753389 9.132915 0.458567 8.955575 0.000013 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.999779 The total net atomic charge of the unit cell is -0.000005 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= 224626 The rms potential error without charges in kcal/mol is= 5.90610 The rms potential error with partial charges in kcal/mol is= 1.74465 The RRMSE value at monopole order= 0.29540 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.75227 The RRMSE value at monopole order with cloud penetration is= 0.29669 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.58846 The RRMSE value at dipole order= 0.09964 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.57214 The RRMSE value at dipole order with cloud penetration= 0.09687 ****************************************************** 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.