96 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.746000 0.000000 0.000000 }, { 0.000000 22.334000 0.000000 }, { 0.000000 0.000000 7.597000 }] Co 3.134596 6.456759 1.887779 0.954658 Co 3.611404 15.877241 1.887779 0.952729 Co 6.507596 4.710241 5.709221 0.954282 Co 0.238404 17.623759 5.709221 0.954646 H 2.512885 2.563943 2.801014 0.140217 H 1.214280 2.713581 1.889374 0.145983 H 3.217842 2.872152 0.640427 0.064601 H 4.817993 4.136257 1.852149 0.409447 H 0.308292 7.441689 2.554871 0.107141 H 5.716560 9.340079 2.423443 0.131549 H 2.056181 11.265270 0.689048 0.121307 H 3.229985 9.270843 0.675373 0.087054 H 4.233115 19.770057 2.801014 0.140141 H 5.531720 19.620419 1.889374 0.145935 H 3.528158 19.461848 0.640427 0.064488 H 1.928007 18.197743 1.852149 0.409324 H 6.437708 14.892311 2.554871 0.107143 H 1.029440 12.993921 2.423443 0.131501 H 4.689819 11.068730 0.689048 0.121160 H 3.516015 13.063157 0.675373 0.087008 H 5.885885 8.603057 4.795986 0.140286 H 4.587280 8.453419 5.707626 0.146048 H 6.590842 8.294848 6.956573 0.064649 H 1.444993 7.030743 5.744851 0.409479 H 3.681292 3.725311 5.042129 0.107211 H 2.343560 1.826921 5.173557 0.131579 H 5.429181 22.235730 6.907952 0.121307 H 6.602985 1.896157 6.921627 0.087077 H 0.860115 13.730943 4.795986 0.140268 H 2.158720 13.880581 5.707626 0.146062 H 0.155158 14.039152 6.956573 0.064633 H 5.301007 15.303257 5.744851 0.409533 H 3.064708 18.608689 5.042129 0.107285 H 4.402440 20.507079 5.173557 0.131590 H 1.316819 0.098270 6.907952 0.121254 H 0.143015 20.437843 6.921627 0.087093 C 1.444319 4.274504 3.211252 0.685286 C 1.985348 3.207609 2.265425 -0.410825 C 2.848836 3.673496 1.111441 0.132233 C 2.026498 4.494047 0.116994 0.583560 C 0.668529 8.232312 2.171982 0.092760 C 6.613104 9.369113 2.110447 -0.189687 C 0.394641 10.546115 1.586254 0.104874 C 1.665587 10.488046 1.070417 -0.207007 C 2.382687 9.302111 1.103844 0.086408 C 5.301681 18.059496 3.211252 0.685146 C 4.760652 19.126391 2.265425 -0.410848 C 3.897164 18.660504 1.111441 0.132223 C 4.719502 17.839953 0.116994 0.583538 C 6.077471 14.101688 2.171982 0.092734 C 0.132896 12.964887 2.110447 -0.189696 C 6.351359 11.787885 1.586254 0.104433 C 5.080413 11.845954 1.070417 -0.207223 C 4.363313 13.031889 1.103844 0.086239 C 4.817319 6.892496 4.385748 0.685293 C 5.358348 7.959391 5.331575 -0.410809 C 6.221836 7.493504 6.485559 0.132253 C 5.399498 6.672953 7.480006 0.583578 C 4.041529 2.934688 5.425018 0.092842 C 3.240104 1.797887 5.486553 -0.189641 C 3.767641 0.620885 6.010746 0.104758 C 5.038587 0.678954 6.526583 -0.207020 C 5.755687 1.864889 6.493156 0.086416 C 1.928681 15.441504 4.385748 0.685239 C 1.387652 14.374609 5.331575 -0.410920 C 0.524164 14.840496 6.485559 0.132217 C 1.346502 15.661047 7.480006 0.583500 C 2.704471 19.399312 5.425018 0.093034 C 3.505896 20.536113 5.486553 -0.189590 C 2.978359 21.713115 6.010746 0.104647 C 1.707413 21.655046 6.526583 -0.207109 C 0.990313 20.469111 6.493156 0.086472 N 1.936102 8.207298 1.709325 -0.217204 N 4.809898 14.126702 1.709325 -0.216831 N 5.309102 2.959702 5.887675 -0.217086 N 1.436898 19.374298 5.887675 -0.216966 O 1.708762 5.493494 3.040319 -0.579391 O 0.727219 3.829834 4.137326 -0.590310 O 3.941013 4.439776 1.647789 -0.539813 O 2.189077 5.754802 0.140544 -0.554351 O 1.230470 3.880309 6.977085 -0.557991 O 5.037238 16.840506 3.040319 -0.579142 O 6.018781 18.504166 4.137326 -0.590525 O 2.804987 17.894224 1.647789 -0.539624 O 4.556923 16.579198 0.140544 -0.554247 O 5.515530 18.453691 6.977085 -0.558231 O 5.081762 5.673506 4.556681 -0.579419 O 4.100219 7.337166 3.459674 -0.590271 O 0.568013 6.727224 5.949211 -0.539770 O 5.562077 5.412198 7.456456 -0.554398 O 4.603470 7.286691 0.619915 -0.557971 O 1.664238 16.660494 4.556681 -0.579467 O 2.645781 14.996834 3.459674 -0.590093 O 6.177987 15.606776 5.949211 -0.539756 O 1.183923 16.921802 7.456456 -0.554400 O 2.142530 15.047309 0.619915 -0.557720 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 Co 3.134596 6.456759 1.887779 0.954658 91.429509 0.19165687E+04 0.60487315E+05 16.046063 13.961191 0.857555 2.156795 0.993438 44.779699 116.211168 0.508879 0.381375 -1.174225 0.032684 -0.029217 0.014215 0.046086 0.082338 -0.082687 0.080741 0.054543 0.246752 -0.178016 0.042252 0.135764 17.907791 18.381710 1.636561 0.570528 16.095139 1.245783 19.246522 2.835879 2 Co 3.611404 15.877241 1.887779 0.952729 91.325664 0.19140268E+04 0.60403031E+05 16.057200 13.970798 0.766979 2.129433 0.993171 44.770374 116.283500 0.507539 0.382407 -1.173122 -0.032596 0.029109 0.014306 0.045983 0.082752 0.083472 -0.080886 0.053598 0.249549 -0.178941 0.042026 0.136915 17.920489 18.394925 1.637689 -0.571433 16.106118 -1.246885 19.260423 2.828231 3 Co 6.507596 4.710241 5.709221 0.954282 91.417202 0.19162486E+04 0.60476588E+05 16.047415 13.962280 0.857052 2.156600 0.993443 44.778323 116.218932 0.508720 0.381498 -1.174094 0.032685 0.029237 -0.014243 0.046109 -0.082422 0.082682 0.080765 0.054598 0.246860 -0.178111 0.042326 0.135785 17.909410 18.383427 -1.636862 -0.570765 16.096179 1.245948 19.248624 2.834696 4 Co 0.238404 17.623759 5.709221 0.954646 91.402853 0.19158219E+04 0.60460185E+05 16.046492 13.961274 0.856692 2.156537 0.993441 44.773693 116.206790 0.508704 0.381528 -1.174062 -0.032723 -0.029226 -0.014288 0.046142 -0.082508 -0.082811 -0.080830 0.053827 0.246416 -0.178162 0.042426 0.135737 17.908708 18.382634 -1.637183 0.571012 16.095171 -1.246039 19.248318 2.834511 5 H 2.512885 2.563943 2.801014 0.140217 1.129161 0.89051539E+01 0.89695105E+02 1.786503 1.736636 -1.137756 2.335871 0.996156 3.588036 10.136311 0.478819 1.270011 -0.711098 0.015996 -0.013049 0.010456 0.023141 -0.005540 -0.003494 -0.000970 -0.000742 -0.002878 -0.006883 0.000420 0.006464 1.801531 1.669731 -0.294389 0.290146 1.757330 -0.357871 1.977531 0.000045 6 H 1.214280 2.713581 1.889374 0.145983 1.115726 0.88855189E+01 0.89047820E+02 1.749843 1.719772 -1.029372 2.389792 0.997959 3.435321 9.539744 0.489639 1.248217 -0.717391 -0.019695 -0.008487 -0.011855 0.024505 0.003941 0.001198 0.003180 0.008404 -0.012768 -0.006687 -0.001635 0.008322 1.748597 1.926963 0.265968 0.270929 1.595694 0.173982 1.723135 0.000065 7 H 3.217842 2.872152 0.640427 0.064601 1.281957 0.10366417E+02 0.10885086E+03 1.961530 1.884511 -1.188832 2.289196 0.992741 4.049425 11.819862 0.454049 1.284695 -0.706484 0.021919 -0.039556 -0.017738 0.048577 0.002240 -0.003523 0.002804 -0.000078 -0.021372 -0.009069 0.003241 0.005828 1.999169 1.769137 -0.329934 -0.282619 2.171330 0.512467 2.057040 0.000524 8 H 4.817993 4.136257 1.852149 0.409447 0.523231 0.33456575E+01 0.27184373E+02 1.216389 1.188650 -1.178684 2.493787 0.999862 2.342765 6.555003 0.476004 1.583645 -0.653080 0.043033 0.000414 0.009762 0.044128 -0.001332 0.011010 0.004034 0.015761 -0.046756 -0.019981 0.000819 0.019162 1.225199 1.517088 -0.052603 0.111832 1.039226 -0.023008 1.119284 0.001363 9 H 0.308292 7.441689 2.554871 0.107141 0.980205 0.70190180E+01 0.67744260E+02 1.721797 1.617486 -1.226795 2.301410 0.994078 3.753157 10.965603 0.454019 1.397771 -0.682672 -0.023124 -0.041381 0.015620 0.049911 0.008690 -0.008329 -0.004534 -0.001470 -0.028995 -0.013598 -0.003067 0.016666 1.776446 1.574567 0.236720 -0.176664 2.132909 -0.378234 1.621861 0.000085 10 H 5.716560 9.340079 2.423443 0.131549 1.116938 0.84945152E+01 0.85557695E+02 1.845624 1.756815 -1.332437 2.257780 0.993297 3.744498 10.993449 0.446315 1.362525 -0.690520 -0.037878 -0.003058 0.009226 0.039106 -0.003907 -0.008272 -0.001657 0.006283 -0.032058 -0.014289 0.001776 0.012513 1.869462 2.290211 0.073614 -0.293657 1.676363 -0.121982 1.641813 0.000363 11 H 2.056181 11.265270 0.689048 0.121307 1.119692 0.80333143E+01 0.79022858E+02 1.783015 1.657424 -1.078755 2.369714 0.996091 3.555856 9.996065 0.485561 1.282342 -0.707885 0.014541 0.030588 -0.013642 0.036513 0.000021 -0.011766 -0.008807 -0.004020 -0.023021 -0.017932 0.004168 0.013764 1.837530 1.764489 0.369219 -0.171769 2.290190 -0.287464 1.457912 0.000289 12 H 3.229985 9.270843 0.675373 0.087054 1.208574 0.86011040E+01 0.86251673E+02 1.881668 1.715347 -1.225737 2.277309 0.995447 3.827131 10.939765 0.476115 1.282866 -0.706282 0.038156 -0.002951 -0.020958 0.043633 0.004428 -0.009831 -0.009025 0.001148 -0.007910 -0.012423 -0.003142 0.015566 1.961849 2.593073 -0.108480 -0.461489 1.681972 0.068793 1.610503 0.000253 13 H 4.233115 19.770057 2.801014 0.140141 1.130112 0.89147445E+01 0.89815934E+02 1.787431 1.737496 -1.138418 2.335420 0.996148 3.589986 10.143212 0.478731 1.269902 -0.711113 -0.015999 0.013008 0.010462 0.023121 -0.005542 0.003488 0.000967 -0.000736 -0.002839 -0.006881 0.000422 0.006459 1.802487 1.670595 -0.294620 -0.290391 1.758204 0.358155 1.978663 -0.000148 14 H 5.531720 19.620419 1.889374 0.145935 1.116707 0.88956779E+01 0.89175772E+02 1.750838 1.720714 -1.030144 2.389275 0.997954 3.437308 9.546896 0.489518 1.248159 -0.717394 0.019693 0.008439 -0.011857 0.024487 0.003928 -0.001201 -0.003178 0.008411 -0.012758 -0.006683 -0.001632 0.008314 1.749606 1.928129 0.266178 -0.271176 1.596531 -0.174130 1.724156 -0.000243 15 H 3.528158 19.461848 0.640427 0.064488 1.282898 0.10376036E+02 0.10897676E+03 1.962382 1.885285 -1.189217 2.288868 0.992733 4.051379 11.826787 0.453994 1.284559 -0.706505 -0.021913 0.039516 -0.017742 0.048544 0.002235 0.003543 -0.002807 -0.000084 -0.021337 -0.009072 0.003253 0.005818 2.000064 1.769887 -0.330153 0.282831 2.172290 -0.512817 2.058015 0.000341 16 H 1.928007 18.197743 1.852149 0.409324 0.523704 0.33494341E+01 0.27222073E+02 1.216948 1.189171 -1.178756 2.493522 0.999860 2.343996 6.558771 0.476001 1.583247 -0.653137 -0.043036 -0.000466 0.009766 0.044133 -0.001323 -0.011015 -0.004038 0.015798 -0.046763 -0.019985 0.000803 0.019183 1.225774 1.517926 -0.052647 -0.111933 1.039635 0.023027 1.119760 0.001153 17 H 6.437708 14.892311 2.554871 0.107143 0.980119 0.70182739E+01 0.67735624E+02 1.721738 1.617439 -1.226872 2.301397 0.994078 3.753000 10.965207 0.454007 1.397838 -0.682661 0.023112 0.041385 0.015611 0.049906 0.008690 0.008330 0.004529 -0.001455 -0.028978 -0.013593 -0.003069 0.016663 1.776382 1.574519 0.236696 0.176657 2.132803 0.378205 1.621823 -0.000136 18 H 1.029440 12.993921 2.423443 0.131501 1.117382 0.84988233E+01 0.85612459E+02 1.846120 1.757259 -1.332969 2.257473 0.993290 3.745559 10.997513 0.446256 1.362524 -0.690516 0.037875 0.003095 0.009219 0.039104 -0.003916 0.008262 0.001665 0.006265 -0.032076 -0.014291 0.001785 0.012506 1.869979 2.290885 0.073666 0.293786 1.676802 0.122046 1.642250 0.000275 19 H 4.689819 11.068730 0.689048 0.121160 1.120410 0.80396466E+01 0.79099159E+02 1.783574 1.657914 -1.078804 2.369522 0.996085 3.557223 10.000145 0.485571 1.282090 -0.707934 -0.014548 -0.030551 -0.013642 0.036484 0.000021 0.011777 0.008804 -0.004006 -0.023101 -0.017953 0.004182 0.013770 1.838119 1.765055 0.369368 0.171845 2.290987 0.287576 1.458315 0.000319 20 H 3.516015 13.063157 0.675373 0.087008 1.208914 0.86041678E+01 0.86290831E+02 1.882051 1.715675 -1.226016 2.277121 0.995446 3.828011 10.943127 0.476056 1.282899 -0.706271 -0.038137 0.002985 -0.020939 0.043609 0.004442 0.009821 0.009031 0.001124 -0.007935 -0.012419 -0.003151 0.015570 1.962267 2.593669 -0.108554 0.461617 1.682318 -0.068824 1.610815 0.000119 21 H 5.885885 8.603057 4.795986 0.140286 1.128809 0.89015563E+01 0.89649059E+02 1.786082 1.736249 -1.137503 2.336037 0.996159 3.587258 10.133281 0.478891 1.269958 -0.711111 0.015994 0.013060 -0.010459 0.023147 0.005538 0.003496 -0.000970 -0.000747 -0.002891 -0.006884 0.000420 0.006464 1.801095 1.669337 0.294276 -0.290026 1.756928 -0.357736 1.977022 0.000092 22 H 4.587280 8.453419 5.707626 0.146048 1.115306 0.88810773E+01 0.88990966E+02 1.749316 1.719274 -1.028919 2.390048 0.997962 3.434450 9.536238 0.489745 1.248118 -0.717415 -0.019695 0.008501 0.011853 0.024508 -0.003951 -0.001193 0.003177 0.008394 -0.012763 -0.006684 -0.001638 0.008322 1.748064 1.926344 -0.265845 -0.270794 1.595244 0.173899 1.722603 0.000116 23 H 6.590842 8.294848 6.956573 0.064649 1.281802 0.10364791E+02 0.10882937E+03 1.961371 1.884363 -1.188747 2.289263 0.992743 4.049040 11.818446 0.454068 1.284694 -0.706485 0.021918 0.039566 0.017745 0.048588 -0.002241 0.003522 0.002804 -0.000081 -0.021374 -0.009069 0.003239 0.005830 1.999001 1.768993 0.329894 0.282576 2.171157 0.512405 2.056854 0.000553 24 H 1.444993 7.030743 5.744851 0.409479 0.523208 0.33454111E+01 0.27181583E+02 1.216298 1.188562 -1.178521 2.493865 0.999862 2.342580 6.554165 0.476053 1.583527 -0.653099 0.043032 -0.000412 -0.009763 0.044127 0.001333 -0.011010 0.004033 0.015759 -0.046753 -0.019980 0.000819 0.019161 1.225107 1.516963 0.052603 -0.111821 1.039155 -0.023007 1.119202 0.001377 25 H 3.681292 3.725311 5.042129 0.107211 0.980092 0.70180144E+01 0.67732167E+02 1.721665 1.617371 -1.226735 2.301462 0.994080 3.752850 10.964519 0.454035 1.397772 -0.682672 -0.023123 0.041385 -0.015619 0.049914 -0.008692 0.008328 -0.004531 -0.001469 -0.028983 -0.013595 -0.003070 0.016665 1.776304 1.574450 -0.236692 0.176645 2.132716 -0.378187 1.621746 0.000070 26 H 2.343560 1.826921 5.173557 0.131579 1.117030 0.84954294E+01 0.85569582E+02 1.845741 1.756918 -1.332563 2.257710 0.993296 3.744753 10.994528 0.446296 1.362539 -0.690515 -0.037876 0.003073 -0.009228 0.039105 0.003907 0.008269 -0.001658 0.006278 -0.032056 -0.014287 0.001778 0.012509 1.869585 2.290370 -0.073630 0.293691 1.676463 -0.121999 1.641922 0.000336 27 H 5.429181 22.235730 6.907952 0.121307 1.119837 0.80346373E+01 0.79039421E+02 1.783179 1.657567 -1.078672 2.369719 0.996090 3.556206 9.997395 0.485536 1.282351 -0.707882 0.014537 -0.030579 0.013651 0.036507 -0.000021 0.011768 -0.008806 -0.004021 -0.023041 -0.017937 0.004172 0.013765 1.837706 1.764652 -0.369268 0.171793 2.290432 -0.287505 1.458033 0.000240 28 H 6.602985 1.896157 6.921627 0.087077 1.208620 0.86015645E+01 0.86257966E+02 1.881750 1.715419 -1.225780 2.277281 0.995447 3.827309 10.940596 0.476091 1.282904 -0.706273 0.038149 0.002966 0.020961 0.043629 -0.004431 0.009828 -0.009026 0.001145 -0.007909 -0.012421 -0.003145 0.015566 1.961940 2.593201 0.108501 0.461518 1.682045 0.068801 1.610574 0.000221 29 H 0.860115 13.730943 4.795986 0.140268 1.129606 0.89097106E+01 0.89752679E+02 1.786924 1.737032 -1.138310 2.335558 0.996150 3.589004 10.139779 0.478783 1.269941 -0.711106 -0.016000 -0.013024 -0.010466 0.023134 0.005533 -0.003487 0.000966 -0.000746 -0.002866 -0.006872 0.000418 0.006454 1.801963 1.670120 0.294478 0.290250 1.757717 0.357990 1.978053 -0.000072 30 H 2.158720 13.880581 5.707626 0.146062 1.116267 0.88911582E+01 0.89118775E+02 1.750355 1.720262 -1.030126 2.389363 0.997954 3.436433 9.543712 0.489591 1.248137 -0.717400 0.019695 -0.008466 0.011856 0.024498 -0.003940 0.001206 -0.003181 0.008396 -0.012821 -0.006692 -0.001637 0.008329 1.749114 1.927555 -0.266068 0.271046 1.596127 -0.174051 1.723660 -0.000130 31 H 0.155158 14.039152 6.956573 0.064633 1.282272 0.10369729E+02 0.10889490E+03 1.961842 1.884797 -1.189189 2.288990 0.992736 4.050218 11.822881 0.454018 1.284674 -0.706483 -0.021919 -0.039540 0.017750 0.048569 -0.002242 -0.003533 -0.002811 -0.000086 -0.021353 -0.009073 0.003246 0.005827 1.999494 1.769411 0.330008 -0.282700 2.171665 -0.512596 2.057406 0.000385 32 H 5.301007 15.303257 5.744851 0.409533 0.523344 0.33466321E+01 0.27194443E+02 1.216551 1.188806 -1.178869 2.493659 0.999861 2.343174 6.556542 0.475980 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0.79072372E+02 1.783358 1.657726 -1.078637 2.369642 0.996089 3.556756 9.998723 0.485577 1.282153 -0.707921 -0.014540 0.030557 0.013651 0.036490 -0.000021 -0.011774 0.008804 -0.004014 -0.023076 -0.017946 0.004178 0.013768 1.837891 1.764834 -0.369307 -0.171815 2.290678 0.287531 1.458161 0.000271 36 H 0.143015 20.437843 6.921627 0.087093 1.208782 0.86030550E+01 0.86277805E+02 1.881997 1.715624 -1.225947 2.277186 0.995446 3.827829 10.942871 0.476033 1.282989 -0.706251 -0.038142 -0.002986 0.020959 0.043624 -0.004439 -0.009822 0.009027 0.001142 -0.007925 -0.012417 -0.003150 0.015567 1.962214 2.593607 0.108545 -0.461615 1.682257 -0.068823 1.610778 0.000070 37 C 1.444319 4.274504 3.211252 0.685286 19.966756 0.23123240E+03 0.47186510E+04 6.936395 5.520566 -0.025323 2.070264 0.999601 21.442389 60.565307 0.607277 0.494254 -1.003122 -0.016073 0.023761 0.024148 0.037498 -0.023529 0.073158 -0.004881 0.089152 0.019019 -0.061732 -0.040468 0.102200 7.698262 6.202674 0.385688 -3.369945 7.550740 -0.285433 9.341373 -0.001213 38 C 1.985348 3.207609 2.265425 -0.410825 31.044775 0.51877774E+03 0.12766776E+05 8.543242 7.487697 -0.245028 1.886475 0.998803 32.432634 95.870498 0.614129 0.405272 -1.069811 0.036351 0.031437 -0.038208 0.061397 0.012682 -0.007033 -0.018044 0.026615 -0.012705 -0.026840 -0.000223 0.027064 9.181373 7.959517 -0.374568 -2.071714 7.382570 0.296647 12.202033 0.003255 39 C 2.848836 3.673496 1.111441 0.132233 24.292036 0.36829612E+03 0.83174914E+04 7.364997 6.410113 -0.179836 1.969313 0.998778 25.925626 73.354179 0.648254 0.418375 -1.061600 0.068724 0.041666 0.110964 0.137012 0.060416 -0.013523 0.029255 0.012944 -0.102637 -0.070352 -0.008373 0.078725 7.946422 7.905279 0.040791 0.063127 6.512091 -0.077987 9.421897 0.005063 40 C 2.026498 4.494047 0.116994 0.583560 20.558100 0.25537957E+03 0.53385166E+04 7.024352 5.763562 -0.163297 2.012149 0.999000 22.574481 64.381177 0.600682 0.487783 -1.007172 -0.048734 0.044725 -0.049699 0.082736 -0.003563 -0.092893 -0.004535 0.098174 0.082675 -0.067982 -0.056427 0.124409 7.727079 7.286853 0.654196 3.546201 7.649860 0.527702 8.244525 -0.000132 41 C 0.668529 8.232312 2.171982 0.092760 27.765810 0.36729176E+03 0.83428178E+04 8.250876 6.606424 -0.071872 1.997293 0.998161 26.783329 77.619128 0.605134 0.445608 -1.038272 0.040690 0.013482 -0.030748 0.052753 0.033737 0.018087 0.015286 0.004223 0.070006 -0.045497 -0.000904 0.046401 9.160525 10.323445 -1.422521 -1.671512 11.309688 -1.575273 5.848443 -0.009318 42 C 6.613104 9.369113 2.110447 -0.189687 35.309068 0.47800539E+03 0.11537939E+05 9.414520 7.335686 -0.018579 1.963925 0.998771 30.453048 89.476287 0.601078 0.422163 -1.057770 0.001763 -0.008194 -0.012737 0.015247 0.004042 -0.001592 0.013044 0.027502 -0.004946 -0.021993 0.006829 0.015164 10.738436 9.988082 -1.067334 -1.423563 16.122336 -2.191667 6.104889 0.001361 43 C 0.394641 10.546115 1.586254 0.104874 36.449722 0.39418009E+03 0.90037104E+04 9.629285 6.659220 -0.113511 1.980151 0.999157 25.981412 72.584671 0.635618 0.421874 -1.065367 0.003393 0.001873 0.005174 0.006465 0.002739 0.025101 0.010257 0.004391 -0.010067 -0.026547 -0.001808 0.028356 11.991036 11.491086 -4.105737 -1.620508 18.911109 -1.121368 5.570913 -0.015700 44 C 1.665587 10.488046 1.070417 -0.207007 35.413985 0.45699727E+03 0.10872764E+05 9.296626 7.088240 0.209901 2.030162 0.999703 30.163989 87.074982 0.624432 0.412282 -1.067460 -0.001557 -0.004097 0.016216 0.016798 0.017690 -0.004032 -0.014319 -0.038569 0.018788 -0.029366 -0.002310 0.031675 10.520766 12.077803 -2.528458 -1.982181 14.044509 -0.773020 5.439985 0.000821 45 C 2.382687 9.302111 1.103844 0.086408 28.790578 0.34857813E+03 0.77923167E+04 8.292556 6.324067 0.102155 2.042918 0.999677 26.596003 75.743589 0.636818 0.430253 -1.050451 -0.031434 -0.033975 0.029597 0.054940 0.012340 0.008970 0.021236 0.037063 0.079302 -0.040506 0.002346 0.038160 9.385944 10.315581 -1.758643 -1.941698 12.427039 -1.104113 5.415213 -0.008726 46 C 5.301681 18.059496 3.211252 0.685146 19.968852 0.23125892E+03 0.47193331E+04 6.936839 5.520822 -0.025317 2.070230 0.999601 21.444072 60.571199 0.607273 0.494243 -1.003127 0.016085 -0.023681 0.024130 0.037440 -0.023511 -0.073104 0.004906 0.089216 0.019160 -0.061687 -0.040484 0.102171 7.698858 6.203063 0.385572 3.370283 7.551338 0.285114 9.342172 -0.001712 47 C 4.760652 19.126391 2.265425 -0.410848 31.051694 0.51889575E+03 0.12770745E+05 8.544963 7.488824 -0.245628 1.886186 0.998804 32.440350 95.905621 0.614033 0.405302 -1.069763 -0.036341 -0.031562 -0.038196 0.061447 0.012666 0.006939 0.018093 0.026703 -0.012612 -0.026924 -0.000094 0.027018 9.183554 7.961466 -0.374647 2.072339 7.383746 -0.296702 12.205451 0.002878 48 C 3.897164 18.660504 1.111441 0.132223 24.294443 0.36832495E+03 0.83183817E+04 7.365527 6.410355 -0.180063 1.969196 0.998778 25.928058 73.364315 0.648237 0.418374 -1.061591 -0.068661 -0.041754 0.110956 0.137000 0.060383 0.013602 -0.029317 0.012816 -0.102549 -0.070418 -0.008253 0.078672 7.947201 7.906072 0.040862 -0.062920 6.512567 0.077961 9.422963 0.004869 49 C 4.719502 17.839953 0.116994 0.583538 20.558213 0.25537990E+03 0.53385313E+04 7.024406 5.763569 -0.163222 2.012172 0.999000 22.574678 64.382020 0.600680 0.487784 -1.007170 0.048774 -0.044681 -0.049633 0.082697 -0.003549 0.092847 0.004471 0.098218 0.082828 -0.067922 -0.056463 0.124385 7.727212 7.286930 0.654073 -3.546306 7.649969 -0.527466 8.244738 -0.000478 50 C 6.077471 14.101688 2.171982 0.092734 27.765444 0.36729075E+03 0.83428631E+04 8.251246 6.606742 -0.072348 1.997178 0.998157 26.782725 77.619941 0.605069 0.445652 -1.038237 -0.040663 -0.013414 -0.030770 0.052727 0.033649 -0.018126 -0.015276 0.004235 0.070007 -0.045410 -0.000970 0.046380 9.160933 10.324150 -1.422540 1.671746 11.309832 1.575329 5.848816 -0.010135 51 C 0.132896 12.964887 2.110447 -0.189696 35.314697 0.47810266E+03 0.11541023E+05 9.415717 7.336576 -0.018955 1.963740 0.998772 30.457545 89.496138 0.601016 0.422179 -1.057746 -0.001799 0.008254 -0.012809 0.015343 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0.999677 26.601042 75.764759 0.636720 0.430280 -1.050421 0.031424 0.034045 0.029542 0.054948 0.012248 -0.008981 -0.021254 0.037093 0.079039 -0.040458 0.002359 0.038099 9.388103 10.318096 -1.759392 1.942198 12.429917 1.104311 5.416297 -0.009324 55 C 4.817319 6.892496 4.385748 0.685293 19.966749 0.23123314E+03 0.47186539E+04 6.936317 5.520529 -0.025379 2.070242 0.999601 21.442178 60.563967 0.607289 0.494245 -1.003130 -0.016060 -0.023736 -0.024155 0.037481 0.023504 -0.073151 -0.004901 0.089135 0.018998 -0.061694 -0.040492 0.102186 7.698144 6.202627 -0.385753 3.369887 7.550586 -0.285554 9.341220 -0.001243 56 C 5.358348 7.959391 5.331575 -0.410809 31.043120 0.51874794E+03 0.12765728E+05 8.542819 7.487452 -0.244762 1.886588 0.998802 32.430097 95.858619 0.614149 0.405269 -1.069824 0.036351 -0.031426 0.038206 0.061390 -0.012716 0.007066 -0.018048 0.026551 -0.012704 -0.026826 -0.000273 0.027099 9.180835 7.958943 0.374603 2.071716 7.382203 0.296680 12.201358 0.003333 57 C 6.221836 7.493504 6.485559 0.132253 24.291125 0.36828032E+03 0.83170121E+04 7.364772 6.409969 -0.179730 1.969368 0.998778 25.924493 73.349475 0.648265 0.418374 -1.061605 0.068714 -0.041676 -0.110970 0.137015 -0.060430 0.013518 0.029263 0.012919 -0.102636 -0.070361 -0.008378 0.078740 7.946132 7.904962 -0.040734 -0.063222 6.511900 -0.077908 9.421534 0.005088 58 C 5.399498 6.672953 7.480006 0.583578 20.557734 0.25537435E+03 0.53383780E+04 7.024277 5.763511 -0.163284 2.012160 0.999000 22.574153 64.379973 0.600684 0.487785 -1.007172 -0.048727 -0.044705 0.049696 0.082720 0.003556 0.092892 -0.004512 0.098140 0.082677 -0.067954 -0.056444 0.124399 7.726979 7.286773 -0.654225 -3.546129 7.649797 0.527761 8.244366 -0.000102 59 C 4.041529 2.934688 5.425018 0.092842 27.764054 0.36726642E+03 0.83421100E+04 8.250672 6.606310 -0.072043 1.997275 0.998159 26.781943 77.614848 0.605123 0.445623 -1.038262 0.040679 -0.013467 0.030757 0.052746 -0.033711 -0.018098 0.015296 0.004233 0.070063 -0.045480 -0.000928 0.046408 9.160269 10.323278 1.422468 1.671509 11.309170 -1.575191 5.848359 -0.009470 60 C 3.240104 1.797887 5.486553 -0.189641 35.309777 0.47802095E+03 0.11538450E+05 9.414725 7.335869 -0.018673 1.963888 0.998771 30.453714 89.479810 0.601060 0.422170 -1.057761 0.001778 0.008222 0.012749 0.015274 -0.004073 0.001609 0.013033 0.027481 -0.004916 -0.021984 0.006827 0.015158 10.738612 9.988421 1.067104 1.423718 16.122300 -2.191734 6.105115 0.001306 61 C 3.767641 0.620885 6.010746 0.104758 36.452252 0.39421625E+03 0.90047329E+04 9.629592 6.659445 -0.113349 1.980186 0.999157 25.982864 72.589258 0.635619 0.421864 -1.065375 0.003397 -0.001862 -0.005151 0.006445 -0.002692 -0.025065 0.010240 0.004332 -0.010179 -0.026545 -0.001735 0.028280 11.991367 11.491524 4.105676 1.620649 18.911456 -1.121419 5.571122 -0.015901 62 C 5.038587 0.678954 6.526583 -0.207020 35.416749 0.45703971E+03 0.10874040E+05 9.297016 7.088493 0.210107 2.030193 0.999704 30.165974 87.082132 0.624430 0.412273 -1.067465 -0.001597 0.004130 -0.016172 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1.886219 0.998803 32.440115 95.902817 0.614032 0.405298 -1.069774 -0.036370 0.031504 0.038203 0.061439 -0.012679 -0.006942 0.018051 0.026639 -0.012743 -0.026868 -0.000141 0.027009 9.183326 7.961213 0.374567 -2.072293 7.383901 -0.296666 12.204864 0.002995 66 C 0.524164 14.840496 6.485559 0.132217 24.293892 0.36833157E+03 0.83185797E+04 7.365527 6.410500 -0.180130 1.969185 0.998778 25.928100 73.364961 0.648216 0.418385 -1.061582 -0.068726 0.041698 -0.110973 0.137029 -0.060398 -0.013565 -0.029279 0.012939 -0.102565 -0.070384 -0.008309 0.078693 7.947062 7.905895 -0.040851 0.062929 6.512528 0.078033 9.422763 0.004886 67 C 1.346502 15.661047 7.480006 0.583500 20.558602 0.25538805E+03 0.53387227E+04 7.024442 5.763627 -0.163201 2.012183 0.999000 22.574477 64.380731 0.600685 0.487778 -1.007177 0.048709 0.044799 0.049688 0.082755 0.003598 -0.092850 0.004571 0.098217 0.082779 -0.068025 -0.056358 0.124384 7.727230 7.287028 -0.654176 3.546397 7.649864 -0.527602 8.244798 -0.000519 68 C 2.704471 19.399312 5.425018 0.093034 27.759600 0.36719967E+03 0.83403014E+04 8.250353 6.606142 -0.072723 1.997148 0.998152 26.778616 77.606473 0.605065 0.445682 -1.038217 -0.040633 0.013428 0.030796 0.052723 -0.033679 0.018128 -0.015336 0.004277 0.070242 -0.045479 -0.000980 0.046459 9.159886 10.323244 1.422471 -1.671512 11.308150 1.575016 5.848263 -0.010087 69 C 3.505896 20.536113 5.486553 -0.189590 35.310711 0.47804294E+03 0.11539191E+05 9.415072 7.336176 -0.018909 1.963809 0.998771 30.454526 89.484993 0.601027 0.422186 -1.057744 -0.001775 -0.008284 0.012797 0.015347 -0.004117 -0.001629 -0.013000 0.027431 -0.004946 -0.021949 0.006797 0.015151 10.738934 9.989139 1.066821 -1.424004 16.122146 2.191810 6.105517 0.001017 70 C 2.978359 21.713115 6.010746 0.104647 36.456279 0.39426921E+03 0.90062246E+04 9.630050 6.659724 -0.113248 1.980190 0.999158 25.985076 72.596035 0.635631 0.421843 -1.065391 -0.003385 0.001835 -0.005106 0.006395 -0.002618 0.025018 -0.010244 0.004273 -0.010445 -0.026566 -0.001618 0.028184 11.991939 11.492262 4.105808 -1.620857 18.912147 1.121394 5.571406 -0.015999 71 C 1.707413 21.655046 6.526583 -0.207109 35.424010 0.45714670E+03 0.10877230E+05 9.298050 7.089159 0.210287 2.030165 0.999705 30.170832 87.098947 0.624422 0.412254 -1.067476 0.001631 -0.004193 -0.016127 0.016742 -0.017743 -0.004116 0.014376 -0.038586 0.018522 -0.029360 -0.002430 0.031790 10.522467 12.079907 2.528963 -1.982593 14.046713 0.773082 5.440783 0.000551 72 C 0.990313 20.469111 6.493156 0.086472 28.793926 0.34862225E+03 0.77936654E+04 8.293569 6.324729 0.101650 2.042753 0.999676 26.598152 75.755151 0.636736 0.430289 -1.050414 0.031462 -0.034043 -0.029503 0.054948 -0.012266 0.009001 -0.021258 0.037063 0.079253 -0.040480 0.002316 0.038164 9.387164 10.317239 1.759255 -1.942023 12.428363 1.104144 5.415891 -0.009385 73 N 1.936102 8.207298 1.709325 -0.217204 36.552156 0.51471082E+03 0.12409266E+05 9.224965 7.375492 0.080176 2.056626 0.998483 27.693103 76.256983 0.641023 0.396324 -1.095958 -0.089009 0.131697 -0.010308 0.159289 0.074443 -0.012864 0.006176 0.065992 0.129778 -0.104069 0.041314 0.062754 10.310142 12.150568 -1.079014 -1.906147 12.261712 -1.910673 6.518145 0.026162 74 N 4.809898 14.126702 1.709325 -0.216831 36.532576 0.51437602E+03 0.12399264E+05 9.222201 7.373407 0.079785 2.056719 0.998473 27.683257 76.225682 0.641068 0.396357 -1.095927 0.089017 -0.131671 -0.010294 0.159271 0.074493 0.012896 -0.006060 0.066076 0.130024 -0.104158 0.041312 0.062846 10.306950 12.146924 -1.078092 1.905734 12.257447 1.910222 6.516479 0.025693 75 N 5.309102 2.959702 5.887675 -0.217086 36.547988 0.51464143E+03 0.12407172E+05 9.224320 7.375023 0.080132 2.056657 0.998482 27.690986 76.249799 0.641039 0.396327 -1.095956 -0.089026 -0.131695 0.010321 0.159298 -0.074469 0.012873 0.006156 0.066008 0.129881 -0.104111 0.041331 0.062780 10.309393 12.149726 1.078817 1.906024 12.260662 -1.910570 6.517789 0.026072 76 N 1.436898 19.374298 5.887675 -0.216966 36.546617 0.51461608E+03 0.12406544E+05 9.224583 7.375202 0.079547 2.056507 0.998479 27.689812 76.249243 0.640978 0.396365 -1.095917 0.089019 0.131642 0.010355 0.159252 -0.074495 -0.012853 -0.006139 0.066064 0.129973 -0.104156 0.041360 0.062796 10.309750 12.150392 1.079030 -1.906013 12.260792 1.910675 6.518067 0.025733 77 O 1.708762 5.493494 3.040319 -0.579391 36.607642 0.62466576E+03 0.15568918E+05 8.692939 7.751037 0.309298 2.142872 0.996959 28.178089 75.075319 0.681384 0.360664 -1.139262 -0.013132 -0.014197 0.003186 0.019600 0.020358 0.050988 -0.036576 -0.017112 -0.087019 -0.081936 0.036377 0.045560 9.130573 7.502131 1.971422 -1.968753 11.751913 -2.376221 8.137673 0.039645 78 O 0.727219 3.829834 4.137326 -0.590310 41.187447 0.56597115E+03 0.13769262E+05 9.439785 7.320887 0.389258 2.161846 0.998208 28.107110 74.108821 0.708966 0.355111 -1.143114 0.019250 0.025903 -0.007287 0.033085 -0.008009 0.006458 -0.031163 0.106242 0.114515 -0.080723 0.030143 0.050580 10.997028 10.703634 0.610321 -6.494225 6.618134 -1.424694 15.669315 0.034291 79 O 3.941013 4.439776 1.647789 -0.539813 31.313502 0.56157309E+03 0.13684416E+05 7.893692 7.330092 0.027291 2.063826 0.998510 27.423219 73.213143 0.700555 0.358793 -1.136106 -0.086913 -0.073325 -0.070827 0.133966 0.050612 0.058933 0.026268 0.106540 -0.287621 -0.113631 -0.025477 0.139108 8.223164 11.465764 1.525179 1.455912 6.618156 0.601948 6.585570 0.022242 80 O 2.189077 5.754802 0.140544 -0.554351 33.772541 0.60790281E+03 0.15035638E+05 8.210281 7.627298 0.437565 2.186668 0.998290 27.847301 73.705488 0.690049 0.358871 -1.141654 -0.017450 -0.016024 -0.028772 0.037271 0.016775 -0.046011 0.014899 -0.014839 -0.060817 -0.062312 0.022698 0.039614 8.519185 7.326717 0.980311 1.867303 10.653706 1.087412 7.577132 0.036149 81 O 1.230470 3.880309 6.977085 -0.557991 42.125810 0.62413372E+03 0.15565672E+05 9.632826 7.780019 0.158672 2.097732 0.996312 28.050553 74.969047 0.675306 0.363676 -1.135923 0.004861 0.043175 0.003050 0.043554 0.036029 -0.008807 0.043037 0.075105 0.095929 -0.084179 0.032588 0.051591 11.001746 12.603621 1.722730 6.093874 7.983707 2.472435 12.417911 0.033751 82 O 5.037238 16.840506 3.040319 -0.579142 36.588628 0.62425621E+03 0.15556149E+05 8.690112 7.748547 0.308575 2.142843 0.996946 28.168730 75.044025 0.681488 0.360669 -1.139259 0.013023 0.014091 0.003105 0.019437 0.020450 -0.051014 0.036601 -0.017215 -0.087443 -0.082067 0.036542 0.045526 9.127555 7.499629 1.970766 1.967843 11.748337 2.375236 8.134698 0.038995 83 O 6.018781 18.504166 4.137326 -0.590525 41.207105 0.56628819E+03 0.13779029E+05 9.443033 7.323116 0.388916 2.161625 0.998208 28.113595 74.133652 0.708826 0.355129 -1.143089 -0.019324 -0.025986 -0.007353 0.033207 -0.008055 -0.006464 0.031150 0.106375 0.114740 -0.080814 0.030170 0.050644 11.001210 10.707591 0.610171 6.497287 6.619954 1.424730 15.676086 0.033829 84 O 2.804987 17.894224 1.647789 -0.539624 31.307001 0.56138899E+03 0.13678870E+05 7.892615 7.328879 0.026943 2.063802 0.998505 27.419114 73.200421 0.700612 0.358792 -1.136102 0.086946 0.073113 -0.070816 0.133866 0.050705 -0.058941 -0.026251 0.106715 -0.287558 -0.113603 -0.025616 0.139220 8.222189 11.464930 1.524982 -1.455941 6.617205 -0.601882 6.584431 0.021779 85 O 4.556923 16.579198 0.140544 -0.554247 33.763216 0.60768361E+03 0.15028817E+05 8.208694 7.625801 0.437201 2.186662 0.998284 27.842367 73.688283 0.690135 0.358860 -1.141666 0.017403 0.015999 -0.028618 0.037119 0.016808 0.045998 -0.014873 -0.014809 -0.060978 -0.062315 0.022683 0.039632 8.517544 7.325244 0.980109 -1.866860 10.651791 -1.087039 7.575597 0.035506 86 O 5.515530 18.453691 6.977085 -0.558231 42.139613 0.62438951E+03 0.15573707E+05 9.634977 7.781629 0.158806 2.097677 0.996314 28.055867 74.988182 0.675232 0.363678 -1.135917 -0.004908 -0.043267 0.003074 0.043653 0.036001 0.008779 -0.043042 0.075132 0.096063 -0.084183 0.032557 0.051626 11.004472 12.606745 1.722905 -6.095857 7.985103 -2.472804 12.421568 0.033341 87 O 5.081762 5.673506 4.556681 -0.579419 36.606833 0.62465161E+03 0.15568467E+05 8.692787 7.750925 0.309313 2.142883 0.996958 28.177800 75.074137 0.681393 0.360662 -1.139265 -0.013086 0.014206 -0.003163 0.019571 -0.020373 -0.051000 -0.036584 -0.017130 -0.087013 -0.081957 0.036391 0.045565 9.130396 7.502051 -1.971396 1.968713 11.751583 -2.376152 8.137553 0.039633 88 O 4.100219 7.337166 3.459674 -0.590271 41.184870 0.56593211E+03 0.13768040E+05 9.439286 7.320569 0.389354 2.161880 0.998209 28.106655 74.106288 0.708993 0.355105 -1.143122 0.019258 -0.025822 0.007317 0.033033 0.007984 -0.006464 -0.031155 0.106188 0.114381 -0.080673 0.030128 0.050545 10.996348 10.703028 -0.610358 6.493691 6.617869 -1.424701 15.668146 0.034399 89 O 0.568013 6.727224 5.949211 -0.539770 31.310305 0.56149835E+03 0.13682091E+05 7.893073 7.329560 0.027411 2.063903 0.998508 27.421482 73.206312 0.700589 0.358789 -1.136114 -0.086928 0.073332 0.070821 0.133977 -0.050609 -0.058929 0.026270 0.106554 -0.287577 -0.113617 -0.025488 0.139105 8.222481 11.464696 -1.524964 -1.455819 6.617640 0.601901 6.585107 0.022257 90 O 5.562077 5.412198 7.456456 -0.554398 33.772590 0.60790341E+03 0.15035644E+05 8.210259 7.627263 0.437604 2.186681 0.998289 27.847311 73.705294 0.690056 0.358868 -1.141658 -0.017438 0.016029 0.028741 0.037244 -0.016775 0.046013 0.014892 -0.014835 -0.060774 -0.062306 0.022688 0.039618 8.519179 7.326748 -0.980323 -1.867346 10.653633 1.087425 7.577156 0.036104 91 O 4.603470 7.286691 0.619915 -0.557971 42.125826 0.62413522E+03 0.15565716E+05 9.632824 7.780035 0.158637 2.097721 0.996312 28.050642 74.969242 0.675305 0.363677 -1.135922 0.004885 -0.043123 -0.003063 0.043507 -0.036016 0.008806 0.043039 0.075075 0.095825 -0.084152 0.032580 0.051571 11.001703 12.603621 -1.722743 -6.093789 7.983788 2.472461 12.417701 0.033784 92 O 1.664238 16.660494 4.556681 -0.579467 36.606985 0.62465705E+03 0.15568666E+05 8.692875 7.751035 0.309088 2.142828 0.996954 28.177651 75.074370 0.681377 0.360669 -1.139257 0.013128 -0.014253 -0.003237 0.019646 -0.020359 0.050919 0.036551 -0.017078 -0.086909 -0.081851 0.036353 0.045498 9.130465 7.502186 -1.971394 -1.968760 11.751659 2.375934 8.137549 0.039071 93 O 2.645781 14.996834 3.459674 -0.590093 41.174410 0.56576509E+03 0.13763011E+05 9.438075 7.319619 0.388480 2.161739 0.998200 28.101232 74.090265 0.709017 0.355117 -1.143107 -0.019185 0.026027 0.007140 0.033113 0.008081 0.006354 0.031263 0.106517 0.114625 -0.080926 0.030326 0.050600 10.995078 10.701821 -0.610129 -6.493068 6.616919 1.424303 15.666494 0.033764 94 O 6.177987 15.606776 5.949211 -0.539756 31.315356 0.56161822E+03 0.13685905E+05 7.894237 7.330573 0.026836 2.063675 0.998508 27.424056 73.218412 0.700499 0.358811 -1.136082 0.086952 -0.073302 0.070814 0.133972 -0.050591 0.058922 -0.026268 0.106551 -0.287589 -0.113618 -0.025472 0.139089 8.223777 11.466753 -1.525437 1.456001 6.618627 -0.601999 6.585949 0.021869 95 O 1.183923 16.921802 7.456456 -0.554400 33.773112 0.60791558E+03 0.15036031E+05 8.210356 7.627381 0.437570 2.186673 0.998288 27.847350 73.705783 0.690045 0.358871 -1.141654 0.017481 -0.016133 0.028846 0.037389 -0.016776 -0.045963 -0.014884 -0.014745 -0.060651 -0.062231 0.022629 0.039602 8.519287 7.326912 -0.980228 1.867470 10.653609 -1.087185 7.577341 0.035665 96 O 2.142530 15.047309 0.619915 -0.557720 42.108532 0.62383186E+03 0.15556272E+05 9.630448 7.778227 0.157847 2.097633 0.996295 28.043371 74.945498 0.675372 0.363685 -1.135915 -0.004778 0.043265 -0.002949 0.043628 -0.036043 -0.008744 -0.043078 0.075191 0.095860 -0.084220 0.032581 0.051638 10.999013 12.600466 -1.722381 6.092220 7.981773 -2.471757 12.414801 0.033365 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 11.999842 The total net atomic charge of the unit cell is -0.000001 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= 10048 The rms potential error without charges in kcal/mol is= 3.28123 The rms potential error with partial charges in kcal/mol is= 0.36445 The RRMSE value at monopole order= 0.11107 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.33848 The RRMSE value at monopole order with cloud penetration is= 0.10316 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.30990 The RRMSE value at dipole order= 0.09445 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.29590 The RRMSE value at dipole order with cloud penetration= 0.09018 ****************************************************** 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.