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-0.120864 C -0.675144 -0.954793 14.776473 0.134987 C -1.436583 -2.031625 15.433674 -0.142827 C -0.667970 -0.944647 13.402244 0.028438 C -2.104639 -2.976396 15.761395 -0.080050 C 6.093379 8.617305 5.789002 0.164267 C 4.556121 6.443302 4.945286 -0.120900 C 8.304088 11.743707 7.218217 0.135154 C 7.542640 10.666862 6.561016 -0.142877 C 8.311280 11.753879 8.592446 0.028372 C 6.874580 9.722085 6.233295 -0.080085 C 16.591879 13.437628 0.000000 0.164219 C 17.440247 16.098740 0.000000 -0.120887 C 15.548118 9.486087 0.000000 0.135069 C 15.772963 10.942359 0.000000 -0.142881 C 16.662976 8.682521 0.000000 0.028407 C 16.173441 12.076341 0.000000 -0.080015 C 11.865262 -3.376385 17.426393 0.164233 C 13.402509 -5.194045 18.887280 -0.120864 C 9.654572 -0.575480 15.433454 0.134986 C 10.416011 -1.683044 16.037428 -0.142827 C 9.647398 0.619716 16.111770 0.028438 C 11.084067 -2.439238 16.691770 -0.080050 C 10.819996 -2.637450 4.568297 0.164215 C 8.593858 -1.794025 3.107410 -0.120888 C 14.197634 -3.788049 6.561236 0.135069 C 12.899593 -3.439352 5.957262 -0.142888 C 15.326859 -3.396431 5.882920 0.028421 C 11.963954 -3.061575 5.302920 -0.080008 C 1.366685 -5.979659 10.357300 0.164219 C 0.518317 -4.649125 8.052696 -0.120887 C 2.410446 -7.955397 13.779453 0.135068 C 2.185601 -7.227273 12.518278 -0.142881 C 1.295588 -8.357174 14.475365 0.028407 C 1.785123 -6.660291 11.536215 -0.080016 C 2.886049 11.993910 11.637390 0.164267 C 4.423307 11.637610 13.941994 -0.120901 C 0.675340 12.319342 8.215237 0.135154 C 1.436788 12.350085 9.476412 -0.142877 C 0.668148 11.134305 7.519325 0.028372 C 2.104848 12.161520 10.458475 -0.080085 C -6.093242 9.322064 4.568297 0.164220 C -4.556014 7.504377 3.107410 -0.120886 C -8.303905 12.123007 6.561236 0.135067 C -7.542474 11.015432 5.957262 -0.142879 C -8.311088 13.318190 5.882920 0.028400 C -6.874427 10.259226 5.302920 -0.080019 C 10.345976 6.718924 11.637390 0.164266 C 9.497638 8.049502 13.941994 -0.120901 C 11.389691 4.743121 8.215237 0.135156 C 11.164863 5.471269 9.476412 -0.142880 C 10.274824 4.341332 7.519325 0.028380 C 10.764397 6.038269 10.458475 -0.080081 C -7.138336 10.061243 17.426393 0.164229 C -9.364455 10.904696 18.887280 -0.120866 C -3.760725 8.910606 15.433454 0.134989 C -5.058758 9.259315 16.037428 -0.142835 C -2.631491 9.302237 16.111770 0.028461 C -5.994388 9.637103 16.691770 -0.080040 C -6.093242 -0.704673 10.357300 0.164220 C -4.556014 -1.061016 8.052696 -0.120886 C -8.303905 -0.379176 13.779453 0.135066 C -7.542474 -0.348457 12.518278 -0.142879 C -8.311088 -1.564200 14.475365 0.028400 C -6.874427 -0.537040 11.536215 -0.080020 C 1.366685 11.959514 0.000000 0.164218 C 0.518317 9.298402 0.000000 -0.120887 C 2.410446 15.911055 0.000000 0.135069 C 2.185601 14.454783 0.000000 -0.142882 C 1.295588 16.714621 0.000000 0.028407 C 1.785123 13.320801 0.000000 -0.080014 C 11.865262 16.779946 5.789002 0.164234 C 13.402509 18.953934 4.945286 -0.120864 C 9.654572 13.653572 7.218217 0.134986 C 10.416011 14.730404 6.561016 -0.142825 C 9.647398 13.643426 8.592446 0.028438 C 11.084067 15.675175 6.233295 -0.080052 C 2.886049 4.081474 16.205688 0.164267 C 4.423307 6.255477 17.049404 -0.120901 C 0.675340 0.955072 14.776473 0.135153 C 1.436788 2.031917 15.433674 -0.142877 C 0.668148 0.944900 13.402244 0.028372 C 2.104848 2.976694 15.761395 -0.080085 C 10.819996 5.274986 0.000000 0.164215 C 8.593858 3.588108 0.000000 -0.120888 C 14.197634 7.576221 0.000000 0.135069 C 12.899593 6.878816 0.000000 -0.142889 C 15.326859 6.792974 0.000000 0.028422 C 11.963954 6.123251 0.000000 -0.080007 N 10.380050 3.669947 6.356465 -0.194517 N -8.979136 -1.688762 15.638225 -0.194453 N -8.979136 14.387541 6.356465 -0.194452 N -1.400622 9.028832 15.638225 -0.194518 N 1.400830 -9.028536 15.638225 -0.194496 N 8.979344 1.689058 15.638225 -0.194467 N 0.000084 11.009721 6.356465 -0.194467 N 16.557734 -3.669827 6.356465 -0.194494 N 1.400830 18.057368 0.000000 -0.194494 N 0.000084 0.000120 12.712931 -0.194467 N 8.979344 12.698659 9.281759 -0.194465 N 16.557734 7.339774 0.000000 -0.194495 O 19.469695 3.586217 1.389405 -0.520381 O 17.656254 4.881090 1.390504 -0.537870 O -12.087860 6.853233 20.605285 -0.520402 O -10.262567 5.575121 20.604186 -0.537900 O 10.912604 13.026198 13.826522 -0.520375 O 10.907561 13.017161 11.598240 -0.537839 O -0.335582 1.931911 8.168168 -0.520396 O -0.342392 1.924186 10.396450 -0.537841 O 1.511372 12.108894 18.194228 -0.520381 O -0.302084 11.462400 17.072278 -0.537889 O 5.870488 1.719568 5.757110 -0.520405 O 7.695796 2.357682 6.864543 -0.537887 O -7.045910 18.159627 3.800462 -0.520374 O -7.050938 16.234408 4.922412 -0.537824 O 17.622905 -6.590532 16.237580 -0.520394 O 17.616081 -4.656931 15.130147 -0.537896 O 10.490540 22.400810 2.411058 -0.520400 O 8.677099 21.752432 3.531907 -0.537916 O -3.108706 -8.572385 17.626984 -0.520382 O -1.283412 -7.932387 16.520652 -0.537876 O 1.933284 6.910096 4.367706 -0.520396 O 1.928271 8.844352 5.474038 -0.537841 O 8.643737 4.659037 19.583632 -0.520375 O 8.636898 2.733161 18.462783 -0.537841 O 12.088134 -6.852843 20.605285 -0.520385 O 10.262840 -5.574732 20.604186 -0.537875 O -1.511112 21.810952 1.389405 -0.520398 O 0.302329 20.516078 1.390504 -0.537915 O 0.335691 -1.931756 8.168168 -0.520377 O 0.342530 -1.923989 10.396450 -0.537841 O 7.046144 12.371206 13.826522 -0.520395 O 7.051157 12.380201 11.598240 -0.537840 O -1.933176 7.237586 3.800462 -0.520376 O -1.928133 9.162827 4.922412 -0.537841 O 9.315010 6.590839 16.237580 -0.520394 O 9.321820 4.657217 15.130147 -0.537841 O -10.490267 13.288592 18.194228 -0.520378 O -8.676826 13.935065 17.072278 -0.537871 O 21.067288 -1.719459 5.757110 -0.520404 O 19.241995 -2.357552 6.864543 -0.537902 O -8.643477 -4.658667 19.583632 -0.520394 O -8.636653 -2.732812 18.462783 -0.537896 O 16.025338 18.487129 4.367706 -0.520375 O 16.030366 16.552893 5.474038 -0.537824 O 3.108940 8.572718 17.626984 -0.520404 O 1.283632 7.932700 16.520652 -0.537888 O 7.468056 2.996378 2.411058 -0.520381 O 9.281512 3.644777 3.531907 -0.537887 O -10.490267 9.112562 20.605285 -0.520379 O -8.676826 7.817689 20.604186 -0.537869 O 21.067288 5.845546 1.389405 -0.520403 O 19.241995 7.123658 1.390504 -0.537901 O -1.933176 -0.327419 8.168168 -0.520377 O -1.928133 -0.318382 10.396450 -0.537841 O 9.315010 10.766868 13.826522 -0.520395 O 9.321820 10.774593 11.598240 -0.537840 O 7.468056 0.589885 3.800462 -0.520382 O 9.281512 1.236379 4.922412 -0.537888 O 3.108940 10.979211 16.237580 -0.520404 O 1.283632 10.341097 15.130147 -0.537888 O 16.025338 -5.460848 18.194228 -0.520374 O 16.030366 -3.535629 17.072278 -0.537824 O -8.643477 19.289311 5.757110 -0.520394 O -8.636653 17.355710 6.864543 -0.537896 O -1.511112 -9.702031 19.583632 -0.520397 O 0.302329 -9.053653 18.462783 -0.537917 O 12.088134 21.271164 4.367706 -0.520385 O 10.262840 20.631166 5.474038 -0.537875 O 7.046144 5.788683 17.626984 -0.520394 O 7.051157 3.854427 16.520652 -0.537841 O 0.335691 8.039742 2.411058 -0.520376 O 0.342530 9.965618 3.531907 -0.537841 O -3.108706 19.551622 1.389405 -0.520384 O -1.283412 18.273511 1.390504 -0.537874 O 10.490540 -9.112173 20.605285 -0.520400 O 8.677099 -7.817299 20.604186 -0.537916 O 8.643737 14.630535 13.826522 -0.520375 O 8.636898 14.622768 11.598240 -0.537839 O 1.933284 0.327573 8.168168 -0.520396 O 1.928271 0.318578 10.396450 -0.537841 O 10.912604 5.461193 18.194228 -0.520375 O 10.907561 3.535952 17.072278 -0.537841 O -0.335582 6.107940 5.757110 -0.520396 O -0.342392 8.041562 6.864543 -0.537841 O 19.469695 -0.589813 3.800462 -0.520381 O 17.656254 -1.236286 4.922412 -0.537870 O -12.087860 14.418238 16.237580 -0.520401 O -10.262567 15.056331 15.130147 -0.537902 O 17.622905 17.357446 2.411058 -0.520394 O 17.616081 15.431591 3.531907 -0.537896 O -7.045910 -5.788350 17.626984 -0.520374 O -7.050938 -3.854114 16.520652 -0.537824 O 5.870488 4.126061 4.367706 -0.520405 O 7.695796 4.766079 5.474038 -0.537887 O 1.511372 9.702401 19.583632 -0.520381 O -0.302084 9.054002 18.462783 -0.537889 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 20.452556 4.585708 0.000000 0.862885 48.387266 0.73644350E+03 0.18508301E+05 11.562388 9.370660 1.205838 2.315296 0.997009 39.769381 95.581554 0.545063 0.447128 -1.115701 0.121599 -0.085991 -0.000000 0.148932 0.086532 0.000031 0.000044 -0.061144 0.196303 -0.124491 0.059057 0.065435 14.909072 11.451540 5.513374 -0.000594 15.350251 -0.000840 17.925425 0.686353 2 Cu -2.493992 20.811434 0.000000 0.862869 48.388089 0.73645887E+03 0.18508798E+05 11.562559 9.370795 1.205780 2.315276 0.997008 39.769530 95.582432 0.545056 0.447132 -1.115698 -0.121602 0.085993 -0.000000 0.148936 0.086527 0.000031 0.000044 -0.061140 0.196290 -0.124483 0.059053 0.065431 14.909301 11.451715 5.513463 -0.000594 15.350489 -0.000840 17.925700 0.686341 3 Cu 8.979375 12.698704 14.051968 0.862888 48.361546 0.73600824E+03 0.18495030E+05 11.558766 9.368090 1.206197 2.315389 0.997009 39.769551 95.582702 0.545109 0.447147 -1.115665 0.000003 0.000005 0.148878 0.148878 -0.002939 0.000033 0.000046 0.002078 -0.373110 -0.124370 0.059068 0.065302 14.904064 18.360000 0.623758 -0.000062 18.801036 -0.000093 7.551154 0.686321 4 Cu 0.000053 0.000075 7.942722 0.862889 48.361459 0.73600665E+03 0.18494976E+05 11.558740 9.368070 1.206211 2.315393 0.997009 39.769570 95.582658 0.545110 0.447146 -1.115666 -0.000003 -0.000005 -0.148878 0.148878 -0.002939 0.000033 0.000046 0.002078 -0.373117 -0.124372 0.059069 0.065304 14.904029 18.359959 0.623756 -0.000063 18.800992 -0.000093 7.551136 0.686323 5 Cu 2.494231 10.405887 18.023329 0.862883 48.362084 0.73600381E+03 0.18494895E+05 11.558894 9.368090 1.205883 2.315305 0.997006 39.769342 95.582214 0.545106 0.447150 -1.115663 0.121580 0.042992 0.074464 0.148912 -0.043264 -0.074935 -0.029177 -0.111801 0.044421 -0.124462 0.059119 0.065343 14.904330 11.448135 -2.755727 -4.773007 17.275883 -1.114518 15.988973 0.686342 6 Cu 6.485197 2.292892 3.971361 0.862898 48.361318 0.73598962E+03 0.18494439E+05 11.558745 9.367974 1.205923 2.315320 0.997006 39.769156 95.581338 0.545112 0.447148 -1.115665 -0.121577 -0.042991 -0.074462 0.148908 -0.043266 -0.074938 -0.029178 -0.111806 0.044423 -0.124467 0.059122 0.065345 14.904129 11.447983 -2.755686 -4.772936 17.275648 -1.114503 15.988755 0.686352 7 Cu -8.979136 18.518618 3.971361 0.862851 48.388601 0.73648217E+03 0.18509536E+05 11.562624 9.370939 1.206126 2.315366 0.997012 39.770038 95.584140 0.545052 0.447131 -1.115698 -0.000000 0.128958 -0.074455 0.148908 0.001515 0.002624 0.080353 0.141202 0.044360 -0.124387 0.058998 0.065389 14.909301 18.367690 -0.312095 -0.540559 10.366786 4.872923 15.993428 0.686311 8 Cu -8.979136 -5.819839 18.023329 0.862875 48.387487 0.73646127E+03 0.18508864E+05 11.562409 9.370770 1.206188 2.315388 0.997012 39.769760 95.582845 0.545060 0.447128 -1.115701 0.000000 -0.128955 0.074453 0.148905 0.001515 0.002624 0.080358 0.141211 0.044363 -0.124395 0.059002 0.065393 14.909015 18.367336 -0.312088 -0.540545 10.366589 4.872827 15.993121 0.686328 9 Cu 20.452556 -2.292816 3.971361 0.862873 48.387876 0.73645464E+03 0.18508660E+05 11.562506 9.370751 1.205805 2.315284 0.997008 39.769523 95.582240 0.545058 0.447130 -1.115700 0.121601 0.042996 -0.074472 0.148934 -0.043237 0.074953 0.029283 -0.111787 0.044359 -0.124487 0.059054 0.065433 14.909232 11.451665 -2.757189 4.774508 17.282562 1.114657 15.993470 0.686344 10 Cu -2.493992 -10.405547 18.023329 0.862870 48.388092 0.73645843E+03 0.18508785E+05 11.562562 9.370794 1.205782 2.315277 0.997008 39.769512 95.582391 0.545055 0.447132 -1.115698 -0.121603 -0.042996 0.074473 0.148937 -0.043236 0.074951 0.029283 -0.111785 0.044358 -0.124484 0.059053 0.065431 14.909311 11.451721 -2.757206 4.774540 17.282656 1.114664 15.993556 0.686344 11 Cu 0.000053 6.878599 3.971361 0.862902 48.360880 0.73599558E+03 0.18494621E+05 11.558630 9.367981 1.206246 2.315405 0.997009 39.769416 95.581959 0.545115 0.447145 -1.115668 -0.000003 -0.128928 -0.074441 0.148876 0.001498 -0.002529 -0.080311 0.141265 0.044429 -0.124377 0.059071 0.065306 14.903884 18.359780 -0.311924 0.540156 10.363486 -4.871276 15.988385 0.686333 12 Cu 8.979375 5.820180 18.023329 0.862870 48.362471 0.73602535E+03 0.18495580E+05 11.558947 9.368231 1.206146 2.315371 0.997009 39.769766 95.583744 0.545101 0.447150 -1.115663 0.000003 0.128933 0.074444 0.148881 0.001498 -0.002529 -0.080303 0.141250 0.044424 -0.124364 0.059065 0.065299 14.904308 18.360303 -0.311935 0.540176 10.363778 -4.871420 15.988843 0.686310 13 Cu 8.638518 3.054310 5.290163 0.801844 71.665669 0.11774665E+04 0.32983349E+05 14.590092 11.629599 1.274208 2.320207 0.994028 41.730211 102.876056 0.507630 0.430737 -1.136151 0.074637 0.026422 0.045764 0.091450 -0.086425 -0.149691 -0.047928 -0.205264 0.094583 -0.240609 0.114540 0.126069 19.164527 16.695991 -1.826387 -3.163357 20.958799 -0.969973 19.838792 0.727568 14 Cu -8.979136 -3.536013 16.704747 0.801746 71.674017 0.11776266E+04 0.32989164E+05 14.591863 11.631105 1.275255 2.320480 0.994061 41.733848 102.889211 0.507548 0.430790 -1.136109 -0.000000 0.079304 -0.045787 0.091573 -0.002624 -0.004545 0.157362 0.268476 0.094927 -0.240913 0.114826 0.126087 19.166918 21.638401 -0.080853 -0.140037 16.021494 3.307743 19.840861 0.727517 15 Cu -8.979136 16.234792 5.289943 0.801729 71.675010 0.11776466E+04 0.32989893E+05 14.592047 11.631248 1.275202 2.320461 0.994061 41.734117 102.890454 0.507541 0.430793 -1.136106 -0.000000 -0.079305 0.045787 0.091573 -0.002624 -0.004545 0.157360 0.268474 0.094927 -0.240911 0.114825 0.126086 19.167163 21.638667 -0.080856 -0.140042 16.021711 3.307772 19.841112 0.727517 16 Cu 0.340910 9.644469 16.704527 0.801852 71.665094 0.11774556E+04 0.32982945E+05 14.589970 11.629509 1.274247 2.320220 0.994028 41.730088 102.875357 0.507635 0.430734 -1.136154 -0.074637 -0.026422 -0.045764 0.091451 -0.086425 -0.149692 -0.047928 -0.205265 0.094583 -0.240610 0.114540 0.126069 19.164357 16.695846 -1.826368 -3.163326 20.958611 -0.969966 19.838614 0.727571 17 Cu -0.340688 -9.644153 16.704527 0.801878 71.661739 0.11773609E+04 0.32979803E+05 14.590204 11.629758 1.274505 2.320305 0.994030 41.729652 102.875297 0.507580 0.430787 -1.136113 0.074629 0.026434 -0.045741 0.091436 -0.086395 0.149785 0.048091 -0.205279 0.094672 -0.240727 0.114682 0.126044 19.164344 16.696471 -1.827046 3.163404 20.959413 0.970167 19.837146 0.727578 18 Cu 8.979358 3.536329 16.704747 0.801661 71.683254 0.11778379E+04 0.32996533E+05 14.592642 11.631626 1.274869 2.320340 0.994059 41.735911 102.896266 0.507571 0.430751 -1.136136 -0.000000 -0.079298 -0.045782 0.091565 -0.002665 0.004680 -0.157178 0.268516 0.094695 -0.240759 0.114668 0.126091 19.168316 21.638773 -0.080396 0.140232 16.022445 -3.307802 19.843732 0.727509 19 Cu 0.000070 9.162450 5.289943 0.801679 71.682217 0.11778172E+04 0.32995772E+05 14.592442 11.631471 1.274933 2.320362 0.994059 41.735644 102.894963 0.507578 0.430747 -1.136140 0.000000 0.079298 0.045782 0.091566 -0.002664 0.004680 -0.157179 0.268520 0.094697 -0.240762 0.114669 0.126093 19.168051 21.638487 -0.080393 0.140227 16.022207 -3.307772 19.843458 0.727511 20 Cu 18.299252 -3.054210 5.290163 0.801856 71.663151 0.11773887E+04 0.32980822E+05 14.590470 11.629962 1.274431 2.320278 0.994030 41.730021 102.877036 0.507571 0.430792 -1.136108 -0.074630 -0.026435 0.045741 0.091437 -0.086395 0.149784 0.048091 -0.205278 0.094673 -0.240725 0.114681 0.126044 19.164705 16.696793 -1.827079 3.163461 20.959803 0.970179 19.837520 0.727576 21 Cu -0.340688 19.288621 0.000000 0.801857 71.663052 0.11773863E+04 0.32980740E+05 14.590462 11.629954 1.274427 2.320278 0.994030 41.729977 102.876924 0.507571 0.430793 -1.136108 0.074629 -0.052830 0.000023 0.091436 0.172913 0.000070 0.000100 -0.122152 0.344046 -0.240724 0.114681 0.126043 19.164696 16.696787 3.653176 -0.000605 19.277880 -0.000853 21.519421 0.727575 22 Cu 0.000070 0.000100 10.579886 0.801664 71.683088 0.11778347E+04 0.32996414E+05 14.592608 11.631600 1.274884 2.320345 0.994059 41.735874 102.896059 0.507572 0.430751 -1.136136 0.000000 0.000000 0.091566 0.091566 0.005385 0.000032 0.000045 -0.003807 -0.722280 -0.240760 0.114668 0.126091 19.168272 21.638731 0.161641 0.000492 21.753008 0.000696 14.113078 0.727509 23 Cu 8.979358 12.698679 11.414804 0.801658 71.683473 0.11778420E+04 0.32996688E+05 14.592695 11.631665 1.274851 2.320334 0.994059 41.735947 102.896538 0.507569 0.430753 -1.136134 -0.000000 -0.000000 -0.091565 0.091565 0.005385 0.000032 0.000045 -0.003808 -0.722275 -0.240758 0.114667 0.126091 19.168393 21.638865 0.161644 0.000492 21.753145 0.000696 14.113169 0.727507 24 Cu 18.299252 6.108521 0.000000 0.801864 71.662637 0.11773783E+04 0.32980441E+05 14.590375 11.629887 1.274457 2.320288 0.994030 41.729883 102.876401 0.507574 0.430791 -1.136110 -0.074630 0.052830 -0.000023 0.091436 0.172914 0.000070 0.000100 -0.122153 0.344050 -0.240726 0.114682 0.126044 19.164578 16.696679 3.653160 -0.000605 19.277760 -0.000853 21.519295 0.727577 25 H 16.297348 4.285800 3.455366 0.134993 1.208787 0.89764293E+01 0.89767055E+02 1.817095 1.712004 -1.076298 2.385478 0.997614 3.317678 9.063616 0.500213 1.224440 -0.724230 -0.016242 0.036177 -0.005886 0.040090 -0.008251 -0.002342 -0.002087 -0.012734 -0.028267 -0.011134 -0.004028 0.015162 1.856535 1.640551 -0.226166 -0.086822 2.275728 -0.309883 1.653324 0.000187 26 H -10.370876 4.095464 18.539324 0.134974 1.214609 0.90285023E+01 0.90408337E+02 1.822735 1.716915 -1.076536 2.385357 0.997610 3.318576 9.068802 0.499574 1.224371 -0.724321 0.039511 -0.003252 0.005895 0.040080 -0.002408 0.001219 0.002923 0.020229 -0.028250 -0.011145 -0.003992 0.015137 1.862471 2.355714 0.023886 0.264610 1.573457 0.186170 1.658241 0.000187 27 H 13.327099 12.862485 10.832385 0.134971 1.206672 0.89570125E+01 0.89523344E+02 1.814603 1.709818 -1.076611 2.385328 0.997609 3.317227 9.059527 0.500686 1.223962 -0.724309 -0.016448 -0.013076 -0.034148 0.040095 0.005034 0.004486 0.007583 0.002940 0.031180 -0.011169 -0.004038 0.015206 1.853929 2.001952 0.193678 0.303924 1.497362 0.243124 2.062473 0.000187 28 H -1.294715 4.153808 11.162305 0.134962 1.205026 0.89427987E+01 0.89352173E+02 1.813259 1.708669 -1.076580 2.385336 0.997610 3.317633 9.061272 0.500726 1.224261 -0.724213 -0.006837 -0.019871 0.034154 0.040101 0.002982 -0.005633 -0.006735 -0.008624 0.031206 -0.011167 -0.004019 0.015186 1.852504 1.430809 -0.007943 -0.127753 2.065864 -0.367084 2.060840 0.000187 29 H -1.660996 13.548262 16.555403 0.134970 1.206677 0.89570665E+01 0.89524027E+02 1.814609 1.709824 -1.076619 2.385324 0.997609 3.317236 9.059562 0.500684 1.223963 -0.724309 -0.016235 -0.023186 -0.028397 0.040095 0.002097 0.008339 0.009950 0.000837 0.012493 -0.011169 -0.004037 0.015206 1.853934 1.638451 0.037854 0.238755 2.074161 0.423497 1.849190 0.000187 30 H 7.587518 1.309309 9.178384 0.134962 1.205023 0.89427766E+01 0.89351903E+02 1.813256 1.708668 -1.076574 2.385338 0.997610 3.317631 9.061266 0.500727 1.224261 -0.724213 0.039533 0.006725 -0.000133 0.040101 0.002251 0.001512 0.000287 0.025838 -0.011695 -0.011168 -0.004018 0.015186 1.852502 2.341572 0.215333 -0.151519 1.469228 -0.128616 1.746705 0.000187 31 H -4.631392 15.648500 5.439287 0.134993 1.208782 0.89763675E+01 0.89766282E+02 1.817090 1.711999 -1.076288 2.385484 0.997614 3.317666 9.063575 0.500214 1.224441 -0.724230 -0.016445 -0.023041 0.028388 0.040090 0.001370 -0.006582 -0.011147 -0.003286 0.012439 -0.011133 -0.004029 0.015163 1.856530 2.004939 0.166720 -0.320417 1.712888 -0.367075 1.851764 0.000187 32 H 16.663727 -5.108514 12.816306 0.134975 1.214605 0.90284668E+01 0.90407895E+02 1.822732 1.716912 -1.076527 2.385362 0.997610 3.318566 9.068771 0.499574 1.224372 -0.724321 -0.006823 0.039495 0.000132 0.040080 -0.006341 0.000233 -0.001483 -0.022882 -0.011633 -0.011145 -0.003992 0.015137 1.862468 1.437052 -0.107574 0.071380 2.394475 0.187503 1.755877 0.000187 33 H 7.318166 20.261859 1.983921 0.134974 1.214617 0.90285863E+01 0.90409393E+02 1.822743 1.716923 -1.076549 2.385351 0.997610 3.318588 9.068847 0.499573 1.224371 -0.724321 -0.016236 -0.012977 0.034270 0.040080 0.006150 -0.005952 -0.007805 0.004490 0.023344 -0.011145 -0.003991 0.015136 1.862479 1.645368 0.189251 -0.153155 1.544840 -0.115109 2.397228 0.000187 34 H -1.391694 -5.404358 16.271672 0.134993 1.208778 0.89763346E+01 0.89765866E+02 1.817085 1.711995 -1.076282 2.385486 0.997614 3.317664 9.063564 0.500215 1.224440 -0.724230 0.039522 -0.003470 -0.005760 0.040090 0.000179 -0.002685 -0.003182 0.020758 -0.026820 -0.011134 -0.004028 0.015162 1.856525 2.347292 -0.239809 -0.111076 1.792574 -0.056051 1.429709 0.000187 35 H 4.347820 9.584936 5.723018 0.134962 1.205028 0.89428253E+01 0.89352514E+02 1.813262 1.708673 -1.076582 2.385335 0.997610 3.317635 9.061284 0.500726 1.224262 -0.724213 -0.016456 0.036113 0.005758 0.040101 -0.006388 0.002120 0.003619 -0.016396 -0.026861 -0.011167 -0.004018 0.015186 1.852508 2.000300 -0.359544 0.015739 2.130009 0.123009 1.427216 0.000187 36 H 7.684564 0.955122 20.010769 0.134971 1.206671 0.89570032E+01 0.89523223E+02 1.814602 1.709817 -1.076609 2.385329 0.997609 3.317224 9.059516 0.500686 1.223962 -0.724309 -0.006845 -0.019641 -0.034278 0.040095 0.003401 0.005417 0.008264 -0.011225 0.023348 -0.011169 -0.004038 0.015206 1.853928 1.431692 0.114744 0.057082 1.745426 0.181568 2.384665 0.000187 37 H 10.371122 -4.095114 18.539324 0.134993 1.208777 0.89763293E+01 0.89765799E+02 1.817084 1.711995 -1.076282 2.385487 0.997614 3.317663 9.063560 0.500215 1.224440 -0.724230 -0.039522 0.003254 0.005885 0.040090 -0.002415 -0.001187 -0.002904 0.020276 -0.028268 -0.011134 -0.004028 0.015162 1.856524 2.347291 0.023707 -0.263219 1.568963 -0.185149 1.653319 0.000187 38 H 1.661262 21.111407 3.455366 0.134974 1.214620 0.90286112E+01 0.90409712E+02 1.822747 1.716926 -1.076552 2.385349 0.997610 3.318591 9.068861 0.499573 1.224372 -0.724321 0.016236 -0.036167 -0.005896 0.040080 -0.008230 0.002350 0.002124 -0.012707 -0.028247 -0.011145 -0.003991 0.015136 1.862482 1.645370 -0.227262 0.087321 2.283829 0.311535 1.658247 0.000187 39 H 1.294864 -4.153597 11.162305 0.134971 1.206670 0.89569913E+01 0.89523079E+02 1.814601 1.709816 -1.076608 2.385330 0.997609 3.317222 9.059511 0.500686 1.223962 -0.724309 0.006845 0.019866 0.034148 0.040095 0.002991 0.005654 0.006757 -0.008615 0.031179 -0.011168 -0.004038 0.015206 1.853927 1.431691 -0.007936 0.127913 2.067619 0.367582 2.062471 0.000187 40 H 4.631608 12.534862 10.832385 0.134962 1.205026 0.89428079E+01 0.89352300E+02 1.813260 1.708671 -1.076582 2.385335 0.997610 3.317635 9.061283 0.500726 1.224262 -0.724213 0.016456 0.013069 -0.034154 0.040101 0.005030 -0.004472 -0.007556 0.002959 0.031207 -0.011167 -0.004019 0.015186 1.852506 2.000299 0.193399 -0.303507 1.496379 -0.242808 2.060842 0.000187 41 H -4.347671 9.748744 5.439287 0.134971 1.206672 0.89570091E+01 0.89523303E+02 1.814603 1.709818 -1.076610 2.385329 0.997609 3.317226 9.059525 0.500685 1.223962 -0.724309 0.016448 0.023035 0.028398 0.040095 0.001368 0.006602 0.011178 -0.003288 0.012494 -0.011168 -0.004038 0.015206 1.853929 2.001952 0.166370 0.319690 1.710651 0.366264 1.849184 0.000187 42 H 10.274143 5.108756 12.816306 0.134962 1.205028 0.89428228E+01 0.89352477E+02 1.813262 1.708672 -1.076580 2.385336 0.997610 3.317634 9.061279 0.500726 1.224261 -0.724213 0.006837 -0.039514 0.000133 0.040101 -0.006369 -0.000234 0.001521 -0.022926 -0.011697 -0.011167 -0.004019 0.015186 1.852508 1.430811 -0.106667 -0.070755 2.380001 -0.185724 1.746711 0.000187 43 H -7.317920 11.849193 16.555403 0.134993 1.208789 0.89764469E+01 0.89767281E+02 1.817097 1.712007 -1.076300 2.385477 0.997614 3.317680 9.063626 0.500213 1.224440 -0.724230 0.016242 0.023185 -0.028388 0.040090 0.002097 -0.008316 -0.009920 0.000834 0.012437 -0.011134 -0.004028 0.015162 1.856537 1.640553 0.037890 -0.239278 2.077287 -0.424453 1.851772 0.000187 44 H 19.350304 -1.309136 9.178384 0.134974 1.214608 0.90284917E+01 0.90408204E+02 1.822734 1.716914 -1.076535 2.385358 0.997610 3.318574 9.068795 0.499575 1.224371 -0.724321 -0.039511 -0.006731 -0.000131 0.040080 0.002259 -0.001476 -0.000275 0.025768 -0.011632 -0.011145 -0.003992 0.015137 1.862469 2.355711 0.217217 0.152989 1.475819 0.129800 1.755878 0.000187 45 H -7.684299 -0.954743 20.010769 0.134975 1.214604 0.90284560E+01 0.90407755E+02 1.822731 1.716911 -1.076526 2.385362 0.997610 3.318565 9.068765 0.499575 1.224372 -0.724321 0.006823 0.019633 -0.034270 0.040080 0.003372 -0.005375 -0.008214 -0.011223 0.023345 -0.011145 -0.003992 0.015137 1.862466 1.437051 0.115603 -0.057473 1.753139 -0.182764 2.397209 0.000187 46 H 13.610820 15.812315 5.723018 0.134993 1.208781 0.89763617E+01 0.89766206E+02 1.817089 1.711998 -1.076288 2.385484 0.997614 3.317666 9.063573 0.500214 1.224440 -0.724230 0.016445 -0.036106 0.005761 0.040090 -0.006385 -0.002105 -0.003592 -0.016372 -0.026819 -0.011133 -0.004029 0.015163 1.856529 2.004938 -0.360849 -0.015822 2.134937 -0.123408 1.429712 0.000187 47 H 1.391910 5.404666 16.271672 0.134962 1.205021 0.89427584E+01 0.89351667E+02 1.813254 1.708665 -1.076572 2.385340 0.997610 3.317628 9.061252 0.500727 1.224260 -0.724213 -0.039533 0.003477 -0.005758 0.040101 0.000184 0.002705 0.003205 0.020783 -0.026861 -0.011168 -0.004018 0.015186 1.852499 2.341569 -0.238885 0.110727 1.788719 0.055839 1.427209 0.000187 48 H 10.640424 5.135321 1.983921 0.134970 1.206679 0.89570810E+01 0.89524201E+02 1.814609 1.709824 -1.076621 2.385323 0.997609 3.317239 9.059569 0.500685 1.223961 -0.724309 0.016235 0.013000 0.034278 0.040094 0.006173 0.005985 0.007861 0.004456 0.023348 -0.011169 -0.004037 0.015205 1.853935 1.638452 0.187842 0.152158 1.538676 0.114341 2.384677 0.000187 49 H -7.317920 8.412979 18.539324 0.134993 1.208789 0.89764452E+01 0.89767259E+02 1.817097 1.712006 -1.076300 2.385477 0.997614 3.317681 9.063628 0.500213 1.224440 -0.724230 0.016242 -0.036177 0.005886 0.040090 -0.008251 -0.002342 -0.002087 -0.012734 -0.028267 -0.011134 -0.004028 0.015162 1.856537 1.640553 -0.226167 -0.086823 2.275731 -0.309883 1.653326 0.000187 50 H 19.350304 8.603315 3.455366 0.134974 1.214608 0.90284950E+01 0.90408246E+02 1.822734 1.716914 -1.076535 2.385357 0.997610 3.318575 9.068798 0.499575 1.224371 -0.724321 -0.039511 0.003252 -0.005895 0.040080 -0.002408 0.001219 0.002923 0.020229 -0.028250 -0.011145 -0.003992 0.015137 1.862470 2.355712 0.023886 0.264610 1.573457 0.186170 1.658240 0.000187 51 H -4.347671 -0.163706 11.162305 0.134971 1.206671 0.89570015E+01 0.89523205E+02 1.814602 1.709817 -1.076609 2.385329 0.997609 3.317225 9.059520 0.500686 1.223962 -0.724309 0.016448 0.013076 0.034148 0.040095 0.005034 0.004486 0.007583 0.002940 0.031180 -0.011169 -0.004038 0.015206 1.853928 2.001951 0.193678 0.303923 1.497361 0.243123 2.062471 0.000187 52 H 10.274143 8.544971 10.832385 0.134962 1.205025 0.89427970E+01 0.89352157E+02 1.813259 1.708670 -1.076580 2.385336 0.997610 3.317632 9.061271 0.500726 1.224261 -0.724213 0.006837 0.019871 -0.034154 0.040101 0.002982 -0.005633 -0.006735 -0.008624 0.031207 -0.011167 -0.004019 0.015186 1.852505 1.430809 -0.007943 -0.127753 2.065865 -0.367084 2.060840 0.000187 53 H 10.640424 -0.849483 5.439287 0.134970 1.206679 0.89570829E+01 0.89524231E+02 1.814610 1.709825 -1.076621 2.385323 0.997609 3.317239 9.059572 0.500684 1.223962 -0.724309 0.016235 0.023186 0.028397 0.040094 0.002097 0.008339 0.009950 0.000837 0.012493 -0.011169 -0.004037 0.015205 1.853936 1.638453 0.037854 0.238755 2.074163 0.423498 1.849192 0.000187 54 H 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0.015137 1.862466 1.437051 -0.107574 0.071380 2.394473 0.187503 1.755875 0.000187 57 H 1.661262 -7.563080 20.010769 0.134974 1.214619 0.90285998E+01 0.90409567E+02 1.822745 1.716924 -1.076551 2.385350 0.997610 3.318590 9.068856 0.499573 1.224372 -0.724321 0.016236 0.012977 -0.034270 0.040080 0.006150 -0.005952 -0.007805 0.004490 0.023344 -0.011145 -0.003991 0.015136 1.862481 1.645369 0.189251 -0.153156 1.544842 -0.115109 2.397231 0.000187 58 H 10.371122 18.103137 5.723018 0.134993 1.208777 0.89763249E+01 0.89765744E+02 1.817084 1.711995 -1.076281 2.385487 0.997614 3.317662 9.063557 0.500215 1.224440 -0.724230 -0.039522 0.003470 0.005760 0.040090 0.000179 -0.002685 -0.003182 0.020758 -0.026820 -0.011134 -0.004028 0.015162 1.856524 2.347291 -0.239809 -0.111076 1.792573 -0.056051 1.429709 0.000187 59 H 4.631608 3.113843 16.271672 0.134962 1.205028 0.89428192E+01 0.89352433E+02 1.813261 1.708672 -1.076581 2.385335 0.997610 3.317634 9.061279 0.500726 1.224261 -0.724213 0.016456 -0.036113 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10.945795 7.123909 -0.464216 0.160667 14.374449 6.476471 11.339028 0.058738 521 O 8.643737 14.630535 13.826522 -0.520375 30.145379 0.46024125E+03 0.10653575E+05 7.695148 6.602901 0.380635 2.168142 0.999165 27.034214 69.972361 0.744871 0.355235 -1.140791 -0.002993 0.012144 -0.022046 0.025347 0.017625 0.007304 -0.041386 0.072521 -0.077828 -0.068639 0.015269 0.053370 8.878390 5.678926 -1.047409 0.345514 13.743064 -1.969662 7.213178 0.057497 522 O 8.636898 14.622768 11.598240 -0.537839 37.457236 0.54708907E+03 0.13199000E+05 8.926346 7.211241 0.288936 2.128638 0.998878 27.807384 73.040334 0.712246 0.356446 -1.141909 -0.004174 -0.005653 0.018058 0.019377 0.004117 -0.011653 0.061681 0.056012 -0.015709 -0.078856 0.029504 0.049352 10.947110 6.326745 -1.708761 -0.883434 16.534956 5.001445 9.979630 0.058739 523 O 1.933284 0.327573 8.168168 -0.520396 30.140617 0.46016683E+03 0.10651560E+05 7.694581 6.602554 0.380574 2.168113 0.999166 27.034860 69.976039 0.744849 0.355255 -1.140760 0.012457 0.001255 0.022024 0.025334 -0.009104 0.041555 0.007033 -0.078541 -0.077871 -0.068757 0.015377 0.053380 8.877595 13.503794 1.719604 1.971807 5.916269 0.330741 7.212722 0.057497 524 O 1.928271 0.318578 10.396450 -0.537841 37.451999 0.54700567E+03 0.13196472E+05 8.925363 7.210585 0.289006 2.128663 0.998879 27.807071 73.037838 0.712295 0.356435 -1.141919 -0.003931 -0.005826 -0.018049 0.019369 -0.014403 -0.061932 -0.009435 -0.048746 -0.015732 -0.078728 0.029460 0.049268 10.945623 16.471633 1.878623 -5.009196 6.386219 -0.833909 9.979018 0.058737 525 O 10.912604 5.461193 18.194228 -0.520375 30.145204 0.46023772E+03 0.10653471E+05 7.695111 6.602869 0.380640 2.168145 0.999165 27.034137 69.972037 0.744874 0.355234 -1.140792 0.012447 -0.019705 -0.009960 0.025346 -0.031359 -0.028592 -0.037313 -0.025898 0.080158 -0.068638 0.015270 0.053368 8.878349 13.505340 -2.567768 0.503172 7.175482 0.396032 5.954226 0.057498 526 O 10.907561 3.535952 17.072278 -0.537841 37.457289 0.54708993E+03 0.13199026E+05 8.926356 7.211248 0.288936 2.128637 0.998878 27.807396 73.040382 0.712245 0.356446 -1.141909 -0.003937 0.018548 0.003989 0.019376 0.060927 0.018547 -0.009167 -0.016281 0.081669 -0.078857 0.029505 0.049352 10.947128 16.474786 3.399205 4.132236 8.359047 1.972783 8.007552 0.058737 527 O -0.335582 6.107940 5.757110 -0.520396 30.140789 0.46017034E+03 0.10651664E+05 7.694618 6.602586 0.380568 2.168110 0.999166 27.034925 69.976326 0.744846 0.355255 -1.140759 -0.002969 0.012993 0.021545 0.025334 -0.015054 0.011634 0.019606 0.110495 0.036013 -0.068757 0.015376 0.053381 8.877635 5.678510 0.224350 -1.079480 7.139485 -1.842385 13.814910 0.057498 528 O -0.342392 8.041562 6.864543 -0.537841 37.452098 0.54700740E+03 0.13196524E+05 8.925379 7.210597 0.289009 2.128663 0.998879 27.807112 73.037977 0.712294 0.356435 -1.141919 -0.004182 -0.012807 -0.013917 0.019370 0.008117 0.009440 -0.022046 -0.012378 -0.220928 -0.078729 0.029461 0.049268 10.945642 6.326030 1.619298 -1.037741 15.947878 -5.337855 10.563019 0.058737 529 O 19.469695 -0.589813 3.800462 -0.520381 30.150272 0.46032738E+03 0.10656203E+05 7.696489 6.603940 0.380732 2.168169 0.999165 27.034647 69.978468 0.744732 0.355280 -1.140740 -0.022732 0.005157 0.009943 0.025342 -0.016255 0.025762 0.039530 0.059519 0.080138 -0.068752 0.015242 0.053510 8.880016 9.494471 -3.987543 -0.205646 11.190384 -0.606538 5.955192 0.057501 530 O 17.656254 -1.236286 4.922412 -0.537870 37.457995 0.54712700E+03 0.13200181E+05 8.926519 7.211590 0.289200 2.128710 0.998881 27.808266 73.044057 0.712212 0.356455 -1.141898 0.018815 0.002478 -0.004000 0.019395 0.052498 0.014948 -0.014271 -0.063892 0.081710 -0.078859 0.029628 0.049230 10.947061 7.124343 0.093294 -0.482430 17.709098 -4.553544 8.007742 0.058737 531 O -12.087860 14.418238 16.237580 -0.520401 30.143402 0.46021342E+03 0.10653099E+05 7.695668 6.603393 0.380541 2.168092 0.999164 27.036097 69.984848 0.744703 0.355309 -1.140696 0.013246 0.001540 -0.021543 0.025337 -0.046447 -0.014474 -0.017389 -0.067094 0.036009 -0.068703 0.015310 0.053393 8.878845 6.836785 0.633731 1.377435 5.982636 1.632346 13.817114 0.057495 532 O -10.262567 15.056331 15.130147 -0.537902 37.453880 0.54705633E+03 0.13197966E+05 8.925536 7.210923 0.288956 2.128632 0.998877 27.807921 73.040220 0.712279 0.356435 -1.141921 -0.010686 -0.008234 0.013882 0.019358 0.010212 0.024057 -0.001413 -0.000582 -0.220993 -0.078792 0.029453 0.049338 10.945657 13.860185 4.283195 4.686914 8.413135 2.758263 10.563652 0.058738 533 O 17.622905 17.357446 2.411058 -0.520394 30.142621 0.46019943E+03 0.10652689E+05 7.695525 6.603286 0.380593 2.168117 0.999164 27.035740 69.983522 0.744711 0.355308 -1.140697 -0.002959 -0.025156 0.000498 0.025335 -0.002500 -0.018805 0.022014 0.038752 -0.179367 -0.068690 0.015311 0.053378 8.878678 5.679104 0.822944 0.734309 10.551815 3.812511 10.405115 0.057496 534 O 17.616081 15.431591 3.531907 -0.537896 37.453138 0.54705596E+03 0.13197950E+05 8.925417 7.210924 0.288958 2.128639 0.998878 27.807886 73.040038 0.712279 0.356436 -1.141921 -0.004184 0.018427 -0.004168 0.019350 -0.012148 0.002371 -0.039416 0.094349 0.099104 -0.078759 0.029457 0.049303 10.945428 6.326093 0.089382 1.921370 7.286678 0.338403 19.223514 0.058739 535 O -7.045910 -5.788350 17.626984 -0.520374 30.149581 0.46031717E+03 0.10655902E+05 7.696352 6.603852 0.380784 2.168188 0.999166 27.034474 69.977704 0.744739 0.355278 -1.140742 0.012435 0.018460 -0.012093 0.025331 0.040514 -0.012809 0.030483 -0.013768 0.116400 -0.068752 0.015245 0.053507 8.879851 13.508015 0.848236 -2.475934 6.603408 -0.726905 6.528132 0.057496 536 O -7.050938 -3.854114 16.520652 -0.537824 37.455324 0.54707419E+03 0.13198603E+05 8.926125 7.211254 0.288921 2.128639 0.998878 27.807123 73.040471 0.712226 0.356457 -1.141896 -0.003947 -0.012742 0.014083 0.019397 -0.046430 0.043537 0.018815 -0.032710 0.032311 -0.078851 0.029598 0.049252 10.946610 16.474095 -5.277605 0.877432 9.803203 -1.138479 6.562532 0.058736 537 O 5.870488 4.126061 4.367706 -0.520405 30.141333 0.46017990E+03 0.10651942E+05 7.694711 6.602653 0.380531 2.168092 0.999166 27.035173 69.977200 0.744842 0.355255 -1.140759 0.013233 0.017900 0.012095 0.025334 0.035877 -0.032914 0.002037 -0.040230 0.116394 -0.068769 0.015377 0.053392 8.877737 6.836207 -1.509457 -0.139820 13.270057 2.575870 6.526947 0.057495 538 O 7.695796 4.766079 5.474038 -0.537887 37.453653 0.54702262E+03 0.13196981E+05 8.925598 7.210672 0.288955 2.128640 0.998879 27.807589 73.039448 0.712294 0.356433 -1.141921 -0.010684 -0.007920 -0.014081 0.019369 -0.025836 -0.003139 -0.047182 0.083869 0.032341 -0.078750 0.029478 0.049272 10.946003 13.861692 -6.200938 1.366409 12.414009 -0.448229 6.562307 0.058738 539 O 1.511372 9.702401 19.583632 -0.520381 30.146081 0.46025113E+03 0.10653866E+05 7.695286 6.602984 0.380579 2.168121 0.999165 27.034400 69.973159 0.744864 0.355236 -1.140789 -0.022738 -0.011210 -0.000507 0.025356 -0.014089 -0.026898 0.010553 -0.026952 -0.179387 -0.068640 0.015267 0.053373 8.878564 9.493001 2.171389 -3.349677 6.737694 -1.963154 10.404997 0.057504 540 O -0.302084 9.054002 18.462783 -0.537889 37.460221 0.54714791E+03 0.13200762E+05 8.926807 7.211634 0.289113 2.128673 0.998882 27.808626 73.044324 0.712226 0.356446 -1.141910 0.018797 0.002220 0.004144 0.019376 -0.039103 0.038051 0.011071 -0.058093 0.099142 -0.078861 0.029531 0.049330 10.947646 7.124502 0.371102 0.322405 6.489787 -1.923952 19.228649 0.058738 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 23.206566 The total net atomic charge of the unit cell is -0.000013 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= 2175389 The rms potential error without charges in kcal/mol is= 3.18022 The rms potential error with partial charges in kcal/mol is= 0.59494 The RRMSE value at monopole order= 0.18707 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.60468 The RRMSE value at monopole order with cloud penetration is= 0.19014 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.84750 The RRMSE value at dipole order= 0.26649 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.83509 The RRMSE value at dipole order with cloud penetration= 0.26259 ****************************************************** 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.