228 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.040000 0.000000 0.000000 }, { -6.876752 13.431991 0.000000 }, { -3.558664 -6.433227 13.279742 }] Sm 9.097578 -2.867061 9.042575 2.101929 Sm -0.063290 7.153685 9.267002 2.118274 Sm 3.535768 -3.299500 8.538077 2.238215 Sm -4.492994 9.865825 4.237167 2.101929 Sm 4.667874 -0.154921 4.012740 2.118274 Sm 1.068816 10.298264 4.741665 2.238215 P 6.443982 -1.458691 6.939993 1.425128 P 6.414536 -2.843412 10.635745 1.361389 P 1.971617 7.533631 6.921402 1.375783 P -1.839398 8.457455 6.339749 1.425127 P -1.809952 9.842176 2.643997 1.361389 P 2.632967 -0.534867 6.358340 1.375783 H 7.469093 7.964725 0.893727 0.416976 H 6.548784 -0.263394 9.424633 0.265595 H 5.905364 -4.769413 12.440462 0.278045 H 4.478628 8.376481 7.394160 0.274248 H 6.104585 0.827787 7.019672 0.167978 H 7.581818 0.507434 7.398144 0.170227 H 6.802347 2.410406 9.148414 0.099246 H 8.063542 1.514704 9.347610 0.121181 H 7.363133 2.409457 11.437842 0.118565 H 7.222514 0.855772 11.456433 0.128732 H 5.067584 2.597717 11.132408 0.093582 H 3.614728 0.852131 10.812366 0.134139 H 4.795212 -0.143462 11.051401 0.109179 H 4.333651 -0.020621 8.746038 0.124458 H 4.598666 1.515235 8.836340 0.108916 H 7.699163 -3.123888 12.540060 0.176533 H 6.510087 -2.182009 12.869398 0.165195 H 8.524670 3.392199 1.038476 0.103915 H 4.246098 -3.325135 12.961028 0.122080 H 6.766631 1.920307 1.428900 0.139097 H 7.284009 0.966000 0.326682 0.112108 H 8.584881 1.446814 2.752891 0.101605 H 10.340766 0.112551 2.163270 0.130724 H 9.669944 -0.241515 0.800768 0.122222 H 11.295927 1.368062 0.442215 0.119311 H 10.679903 2.315391 1.500611 0.104064 H 3.641352 6.006484 6.483170 0.161756 H 3.504023 6.151471 8.024948 0.183058 H 6.031095 6.284943 7.985109 0.095575 H 5.305922 7.092841 9.087327 0.124099 H -7.495638 7.745438 8.951874 0.132047 H -8.426810 8.933045 8.552154 0.118274 H -7.100990 7.353430 6.722205 0.097522 H 6.990983 8.489757 4.986543 0.133415 H 6.272247 9.421236 5.994476 0.110727 H 4.760200 7.862412 5.172460 0.126417 H 5.698090 6.700813 5.626627 0.106888 H -1.224401 2.091127 0.335977 0.105521 H 0.200213 1.331632 2.106167 0.103088 H -0.295877 -5.265852 12.749880 0.099754 H -1.689089 -4.553107 11.023514 0.110027 H -4.695302 1.745085 7.677019 0.116530 H -3.386077 3.704573 7.602652 0.107514 H -1.400016 2.516009 10.890716 0.114242 H -2.759917 0.639793 11.059369 0.103850 H -2.864509 -0.965961 12.386015 0.416979 H -1.944200 7.262158 3.855109 0.265596 H -1.300780 11.768177 0.839280 0.278045 H 0.125956 -1.377717 5.885582 0.274248 H -1.500001 6.170977 6.260070 0.167978 H -2.977234 6.491330 5.881598 0.170228 H -2.197763 4.588358 4.131328 0.099246 H -3.458958 5.484060 3.932132 0.121181 H -2.758549 4.589307 1.841900 0.118566 H -2.617930 6.142992 1.823309 0.128732 H -0.463000 4.401047 2.147334 0.093582 H 0.989856 6.146633 2.467376 0.134140 H -0.190628 7.142226 2.228341 0.109179 H 0.270933 7.019385 4.533704 0.124458 H 0.005918 5.483529 4.443402 0.108916 H -3.094579 10.122652 0.739682 0.176533 H -1.905503 9.180773 0.410344 0.165197 H -3.920086 3.606565 12.241266 0.103916 H 0.358486 10.323899 0.318714 0.122081 H -2.162047 5.078457 11.850842 0.139097 H -2.679425 6.032764 12.953060 0.112107 H -3.980297 5.551950 10.526851 0.101605 H -5.736182 6.886213 11.116472 0.130725 H -5.065360 7.240279 12.478974 0.122222 H -6.691343 5.630702 12.837527 0.119311 H -6.075319 4.683373 11.779131 0.104064 H 0.963232 0.992280 6.796572 0.161756 H 1.100561 0.847293 5.254794 0.183058 H -1.426511 0.713821 5.294633 0.095575 H -0.701338 -0.094077 4.192415 0.124099 H 12.100222 -0.746674 4.327868 0.132047 H 13.031394 -1.934281 4.727588 0.118274 H 11.705574 -0.354666 6.557537 0.097523 H -2.386399 -1.490993 8.293199 0.133415 H -1.667663 -2.422472 7.285266 0.110727 H -0.155616 -0.863648 8.107282 0.126418 H -1.093506 0.297951 7.653115 0.106888 H -9.211015 4.907637 12.943765 0.105521 H 4.404371 5.667132 11.173575 0.103087 H 4.900461 12.264616 0.529862 0.099755 H 6.293673 11.551871 2.256228 0.110028 H 9.299886 5.253679 5.602723 0.116533 H 7.990661 3.294191 5.677090 0.107517 H 6.004600 4.482755 2.389026 0.114244 H 7.364501 6.358971 2.220373 0.103853 C 6.664785 0.241904 7.544221 -0.407430 C 7.125271 1.590722 9.542823 -0.072530 C 6.880923 1.664653 11.059369 -0.233259 C 5.384003 1.739144 11.435186 -0.134669 C 4.556725 0.712884 10.675585 -0.231893 C 4.845403 0.658019 9.202861 -0.068343 C 5.147134 1.645480 12.934469 0.640191 C 6.750669 -2.996729 12.424527 -0.411646 C 8.345592 2.715333 0.381129 -0.083540 C 7.560923 1.584974 1.009260 -0.232819 C 8.426288 0.833708 2.030473 -0.127450 C 9.785066 0.456672 1.450148 -0.232483 C 10.469722 1.657104 0.832640 -0.078001 C 7.719762 -0.416344 2.620093 0.660900 C 3.538400 6.640156 7.193636 -0.403989 C 5.721230 7.160425 8.224144 -0.070908 C -8.128182 8.059796 8.291871 -0.226699 C -7.440814 8.225548 6.929369 -0.131764 C 6.572454 8.520869 5.848398 -0.230444 C 5.410302 7.591736 5.833791 -0.073381 C -6.259301 9.168926 6.950617 0.679631 C 10.700566 -4.067060 11.046089 0.578806 C -3.383791 -4.450579 12.148308 -0.007150 C -0.305929 1.865180 0.164669 -0.124795 C 0.543095 1.447006 1.216424 -0.114327 C 1.908084 1.135328 0.961453 -0.013358 C -1.222603 -5.075585 12.917205 -0.111587 C -2.049003 -4.708360 11.901305 -0.117942 C 2.780319 0.720123 2.026489 0.593204 C -4.684530 -0.246308 9.375498 0.560542 C -3.815543 1.031209 9.350266 -0.017891 C -4.016219 1.920408 8.341006 -0.139488 C -3.237754 3.054563 8.301167 -0.119463 C -2.260626 3.308808 9.265276 -0.010694 C -2.096001 2.371806 10.237353 -0.108268 C -2.847958 1.254674 10.319688 -0.118115 C -1.460751 4.544672 9.176302 0.566595 C -2.060201 6.756860 5.735521 -0.407430 C -2.520687 5.408042 3.736919 -0.072531 C -2.276339 5.334111 2.220373 -0.233260 C -0.779419 5.259620 1.844556 -0.134669 C 0.047859 6.285880 2.604157 -0.231893 C -0.240819 6.340745 4.076881 -0.068343 C -0.542550 5.353284 0.345273 0.640191 C -2.146085 9.995493 0.855215 -0.411647 C -3.741008 4.283431 12.898613 -0.083541 C -2.956339 5.413790 12.270482 -0.232818 C -3.821704 6.165056 11.249269 -0.127450 C -5.180482 6.542092 11.829594 -0.232483 C -5.865138 5.341660 12.447102 -0.078001 C -3.115178 7.415108 10.659649 0.660900 C 1.066184 0.358608 6.086106 -0.403989 C -1.116646 -0.161661 5.055598 -0.070908 C 12.732766 -1.061032 4.987871 -0.226699 C 12.045398 -1.226784 6.350373 -0.131765 C -1.967870 -1.522105 7.431344 -0.230444 C -0.805718 -0.592972 7.445951 -0.073381 C 10.863885 -2.170162 6.329125 0.679631 C -6.095982 11.065824 2.233653 0.578806 C 7.988375 11.449343 1.131434 -0.007150 C 4.910513 5.133584 13.115073 -0.124796 C 4.061489 5.551758 12.063318 -0.114327 C 2.696500 5.863436 12.318289 -0.013358 C 5.827187 12.074349 0.362537 -0.111587 C 6.653587 11.707124 1.378437 -0.117942 C 1.824265 6.278641 11.253253 0.593204 C -5.750886 7.245072 3.904244 0.560542 C 8.420127 5.967555 3.929476 -0.017890 C 8.620803 5.078356 4.938736 -0.139489 C 7.842338 3.944201 4.978575 -0.119463 C 6.865210 3.689956 4.014466 -0.010694 C 6.700585 4.626958 3.042389 -0.108268 C 7.452542 5.744090 2.960054 -0.118116 C 6.065335 2.454092 4.103440 0.566595 N 6.309387 0.483269 8.975778 0.045003 N 6.082070 -4.152213 13.071250 0.057005 N 4.748019 7.541499 7.196292 0.044087 N -1.704803 6.515495 4.303964 0.045003 N -1.477486 11.150977 0.208492 0.057006 N -0.143435 -0.542735 6.083450 0.044087 O 6.229256 -1.362623 5.427431 -0.926729 O 5.283073 -2.025635 7.691627 -0.876215 O 7.726879 -2.253879 7.128566 -0.940385 O 9.631987 8.041761 0.379801 -0.475166 O 7.486681 8.052797 0.046479 -0.521177 O 7.272398 -1.634900 10.240009 -0.816065 O 7.029426 -4.076228 9.953167 -0.933970 O 4.946075 -2.731552 10.432565 -0.885273 O 6.455445 -0.476244 2.424881 -0.670299 O 8.412663 -1.247304 3.273456 -0.674137 O 2.065943 8.302380 5.617331 -0.899522 O 1.821099 8.458550 8.125874 -0.946416 O 0.891604 6.485073 7.070135 -0.835199 O -5.487777 9.106042 7.939958 -0.682950 O -6.111541 9.997221 6.014395 -0.677225 O 9.586196 -0.460413 8.467163 -0.620287 O -4.459182 -1.098003 10.285160 -0.646741 O -1.903320 5.527053 8.537546 -0.634880 O -0.364165 4.633937 9.804434 -0.645485 O 11.191489 -4.078851 9.861536 -0.661409 O 9.573958 -3.690095 11.307700 -0.601063 O 2.434569 0.845951 3.236273 -0.639548 O 3.850480 0.154756 1.685199 -0.640449 O -1.624672 8.361387 7.852311 -0.926729 O -0.678489 9.024399 5.588115 -0.876215 O -3.122295 9.252643 6.151176 -0.940385 O -5.027403 -1.042997 12.899941 -0.475166 O -2.882097 -1.054033 13.233263 -0.521178 O -2.667814 8.633664 3.039733 -0.816065 O -2.424842 11.074992 3.326575 -0.933969 O -0.341491 9.730316 2.847177 -0.885273 O -1.850861 7.475008 10.854861 -0.670299 O -3.808079 8.246068 10.006286 -0.674137 O 2.538641 -1.303616 7.662411 -0.899522 O 2.783485 -1.459786 5.153868 -0.946416 O 3.712980 0.513691 6.209607 -0.835199 O 10.092361 -2.107278 5.339784 -0.682950 O 10.716125 -2.998457 7.265347 -0.677225 O -4.981612 7.459177 4.812579 -0.620287 O 9.063766 8.096767 2.994582 -0.646741 O 6.507904 1.471711 4.742196 -0.634880 O 4.968749 2.364827 3.475308 -0.645485 O -6.586905 11.077615 3.418206 -0.661409 O -4.969374 10.688859 1.972042 -0.601063 O 2.170015 6.152813 10.043469 -0.639548 O 0.754104 6.844008 11.594543 -0.640449 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 Sm 9.097578 -2.867061 9.042575 2.101929 149.783872 0.41498808E+04 0.15124295E+06 17.974173 16.946505 2.614298 2.517875 0.999703 79.660772 189.160171 0.647606 0.259511 -1.358090 -0.032355 -0.051548 -0.051816 0.079931 0.022668 0.010274 0.018290 -0.016330 -0.014893 -0.022151 -0.014829 0.036980 19.637333 21.017520 1.674634 1.663160 19.382504 -0.932094 18.511976 -0.000054 2 Sm -0.063290 7.153685 9.267002 2.118274 151.975918 0.40788343E+04 0.14795549E+06 18.101728 16.707706 2.600017 2.517714 0.999741 79.172116 187.318755 0.657934 0.256643 -1.362401 -0.011116 0.081194 -0.004531 0.082076 0.006758 -0.004852 0.008053 -0.048673 -0.042643 -0.022747 -0.010758 0.033505 20.148386 20.127719 2.923780 0.836536 20.540910 -2.880664 19.776529 -0.000048 3 Sm 3.535768 -3.299500 8.538077 2.238215 90.502328 0.20578404E+04 0.63130868E+05 12.581722 11.656478 3.722395 2.902013 0.997706 73.099211 160.876138 0.806347 0.247602 -1.369880 0.033376 0.021247 -0.021677 0.045114 -0.006653 -0.055558 0.051218 -0.034006 -0.007981 -0.075773 -0.003857 0.079630 13.469010 14.305044 1.493294 2.083614 12.981891 -1.984793 13.120094 -0.000072 4 Sm -4.492994 9.865825 4.237167 2.101929 149.783889 0.41498813E+04 0.15124297E+06 17.974176 16.946508 2.614298 2.517875 0.999703 79.660775 189.160189 0.647605 0.259511 -1.358090 0.032355 0.051548 0.051816 0.079931 0.022668 0.010274 0.018290 -0.016330 -0.014893 -0.022151 -0.014829 0.036980 19.637336 21.017523 1.674633 1.663160 19.382507 -0.932096 18.511979 -0.000055 5 Sm 4.667874 -0.154921 4.012740 2.118274 151.975941 0.40788350E+04 0.14795553E+06 18.101731 16.707709 2.600016 2.517714 0.999741 79.172118 187.318768 0.657934 0.256643 -1.362401 0.011116 -0.081194 0.004531 0.082076 0.006758 -0.004852 0.008053 -0.048673 -0.042643 -0.022747 -0.010758 0.033505 20.148389 20.127721 2.923780 0.836536 20.540914 -2.880665 19.776532 -0.000048 6 Sm 1.068816 10.298264 4.741665 2.238215 90.502323 0.20578402E+04 0.63130863E+05 12.581722 11.656477 3.722395 2.902014 0.997706 73.099209 160.876133 0.806347 0.247602 -1.369880 -0.033376 -0.021246 0.021677 0.045114 -0.006653 -0.055558 0.051218 -0.034006 -0.007981 -0.075773 -0.003857 0.079630 13.469009 14.305043 1.493294 2.083614 12.981891 -1.984793 13.120094 -0.000072 7 P 6.443982 -1.458691 6.939993 1.425128 50.742658 0.89507419E+03 0.25245704E+05 12.252102 10.441875 0.055215 1.828005 0.999232 48.000927 151.913537 0.475388 0.456803 -1.038251 -0.017208 -0.070712 -0.031957 0.079483 0.027944 0.027657 -0.042963 0.014996 -0.047378 -0.069483 0.031003 0.038479 13.619622 13.168131 -0.573009 1.067206 12.515413 0.189207 15.175321 -0.000034 8 P 6.414536 -2.843412 10.635745 1.361389 54.041444 0.10151899E+04 0.29383995E+05 12.480758 10.876099 0.189828 1.856303 0.999541 48.933427 154.031604 0.484298 0.436949 -1.055757 -0.029689 0.007830 -0.071303 0.077633 -0.006257 0.019699 0.006283 -0.101545 -0.035542 -0.054668 -0.002804 0.057472 13.551335 12.563215 0.631218 -0.303382 13.843956 -1.307885 14.246833 -0.000033 9 P 1.971617 7.533631 6.921402 1.375783 58.648569 0.11199977E+04 0.33108756E+05 12.561581 10.882431 0.111241 1.834961 0.999311 48.740054 153.304313 0.522534 0.396521 -1.085451 -0.059361 0.044607 -0.038652 0.083710 -0.007087 0.036530 0.045341 -0.045697 0.003607 -0.063658 0.001425 0.062233 13.637862 16.300425 0.441274 0.392835 11.808050 -0.228394 12.805113 -0.000039 10 P -1.839398 8.457455 6.339749 1.425127 50.742656 0.89507414E+03 0.25245702E+05 12.252103 10.441875 0.055215 1.828005 0.999232 48.000926 151.913536 0.475388 0.456803 -1.038251 0.017208 0.070712 0.031957 0.079483 0.027944 0.027657 -0.042963 0.014996 -0.047378 -0.069483 0.031003 0.038480 13.619622 13.168131 -0.573009 1.067206 12.515414 0.189208 15.175321 -0.000034 11 P -1.809952 9.842176 2.643997 1.361389 54.041441 0.10151898E+04 0.29383992E+05 12.480759 10.876099 0.189828 1.856302 0.999541 48.933427 154.031609 0.484297 0.436949 -1.055757 0.029689 -0.007830 0.071303 0.077633 -0.006257 0.019699 0.006283 -0.101545 -0.035542 -0.054669 -0.002804 0.057472 13.551335 12.563215 0.631217 -0.303382 13.843956 -1.307886 14.246834 -0.000033 12 P 2.632967 -0.534867 6.358340 1.375783 58.648590 0.11199981E+04 0.33108766E+05 12.561571 10.882423 0.111241 1.834961 0.999311 48.740038 153.304172 0.522535 0.396520 -1.085452 0.059356 -0.044609 0.038650 0.083707 -0.007087 0.036531 0.045341 -0.045697 0.003606 -0.063658 0.001425 0.062233 13.637852 16.300411 0.441274 0.392835 11.808041 -0.228394 12.805103 -0.000039 13 H 7.469093 7.964725 0.893727 0.416976 0.472288 0.27737097E+01 0.21310556E+02 1.089226 1.040706 -1.319806 2.430157 0.999880 2.180226 5.758304 0.544434 1.464289 -0.672083 -0.007153 0.001860 0.025529 0.026577 0.000754 -0.010033 0.000729 0.012930 0.012331 -0.008875 -0.005420 0.014294 1.109086 0.933931 0.005743 -0.132225 0.955246 -0.089992 1.438080 -0.000010 14 H 6.548784 -0.263394 9.424633 0.265595 0.504185 0.32507571E+01 0.26386198E+02 1.197918 1.173961 -1.108661 2.437646 0.998903 2.964359 8.458670 0.474635 1.589843 -0.648431 0.008763 -0.024246 0.015523 0.030094 0.003517 -0.002214 0.002289 0.010748 0.001567 -0.007677 0.001119 0.006558 1.216651 1.046575 -0.129309 0.058973 1.438147 -0.188323 1.165230 -0.000005 15 H 5.905364 -4.769413 12.440462 0.278045 0.482244 0.31084733E+01 0.24914380E+02 1.161970 1.150027 -1.083899 2.467090 0.999774 2.802616 7.909196 0.478964 1.595512 -0.648794 -0.003205 -0.027786 -0.025762 0.038027 -0.000767 -0.003670 -0.001601 -0.000986 -0.007969 -0.005406 0.002209 0.003197 1.171692 1.053525 0.081750 0.061505 1.197779 0.188087 1.263771 -0.000008 16 H 4.478628 8.376481 7.394160 0.274248 0.488703 0.31681225E+01 0.25530150E+02 1.174192 1.162116 -1.087560 2.461341 0.999747 2.848097 8.076586 0.475473 1.598558 -0.648060 -0.009555 0.034545 0.013734 0.038383 0.002936 -0.000524 0.001437 0.002590 0.005747 -0.004513 0.001920 0.002593 1.183857 1.131423 -0.142063 -0.038795 1.381804 0.059493 1.038344 -0.000008 17 H 6.104585 0.827787 7.019672 0.167978 1.014015 0.78749289E+01 0.78374398E+02 1.778756 1.723472 -1.470900 2.201217 0.993624 3.767827 11.249483 0.435096 1.414468 -0.679335 -0.016286 0.018329 -0.015402 0.028955 -0.010875 -0.001776 -0.000181 0.000595 0.005891 -0.011996 0.001934 0.010061 1.813541 1.763272 -0.186917 0.288512 1.628530 -0.288384 2.048819 -0.000007 18 H 7.581818 0.507434 7.398144 0.170227 0.925735 0.70402242E+01 0.67942514E+02 1.666617 1.626914 -1.163568 2.355005 0.996007 3.498974 10.194176 0.450171 1.409853 -0.681783 0.026838 0.003936 -0.012547 0.029886 0.001475 -0.010991 0.002507 0.012477 0.028807 -0.012245 -0.005052 0.017297 1.684318 2.109152 0.115746 -0.060743 1.409608 0.000698 1.534194 -0.000012 19 H 6.802347 2.410406 9.148414 0.099246 1.003261 0.77288921E+01 0.73830898E+02 1.543501 1.534753 -0.620071 2.566931 0.999936 3.232069 8.396389 0.561040 1.142855 -0.743034 -0.012571 0.026913 -0.005324 0.030177 -0.000494 0.007024 0.001633 -0.015014 -0.009589 -0.011803 0.002469 0.009333 1.535026 1.344619 -0.144893 0.054261 1.833997 -0.185698 1.426462 -0.000014 20 H 8.063542 1.514704 9.347610 0.121181 0.957812 0.70381778E+01 0.67123120E+02 1.622875 1.562482 -0.885104 2.459337 0.998021 3.460966 9.645840 0.493734 1.300772 -0.703884 0.035571 -0.001477 0.001586 0.035637 0.003163 0.001940 0.003285 0.008620 -0.015722 -0.007199 -0.001386 0.008586 1.637853 2.199296 -0.057811 -0.203969 1.327596 0.065121 1.386667 -0.000009 21 H 7.363133 2.409457 11.437842 0.118565 0.944736 0.68044068E+01 0.63909044E+02 1.568538 1.504526 -0.658687 2.555463 0.999763 3.334576 9.018915 0.522750 1.247500 -0.716166 0.009647 0.018537 0.014038 0.025174 0.003089 0.000316 0.006723 -0.002649 -0.008612 -0.007634 -0.000550 0.008183 1.601027 1.471038 0.348357 0.167465 1.846590 0.359898 1.485453 -0.000015 22 H 7.222514 0.855772 11.456433 0.128732 0.915806 0.71753615E+01 0.68979839E+02 1.596016 1.595885 -0.922222 2.444245 0.997724 3.493599 9.877022 0.478671 1.331039 -0.697643 0.007684 -0.029936 0.011401 0.032942 -0.004386 -0.000754 -0.007674 0.000317 -0.018317 -0.011090 0.001745 0.009345 1.585861 1.415958 -0.186886 0.078082 1.845071 -0.141903 1.496555 -0.000012 23 H 5.067584 2.597717 11.132408 0.093582 1.024638 0.81337891E+01 0.79923799E+02 1.656858 1.645934 -0.683494 2.532508 0.999069 3.560998 9.868706 0.499068 1.249001 -0.715562 -0.011561 0.026216 -0.018993 0.034376 -0.000333 0.003141 -0.005274 0.001814 -0.023271 -0.010429 0.003739 0.006690 1.657855 1.433542 -0.241206 0.009106 2.060791 -0.013294 1.479233 -0.000013 24 H 3.614728 0.852131 10.812366 0.134139 1.004617 0.75445984E+01 0.71729792E+02 1.564295 1.534071 -0.651442 2.574310 0.999927 3.089418 8.040782 0.550753 1.169730 -0.737772 -0.028653 0.008587 0.001288 0.029940 -0.002690 0.002285 0.001829 0.013561 -0.015703 -0.007319 -0.002833 0.010152 1.552705 1.964056 -0.144434 -0.089382 1.308695 0.074615 1.385366 -0.000017 25 H 4.795212 -0.143462 11.051401 0.109179 1.014309 0.80410490E+01 0.79449127E+02 1.699227 1.680291 -0.929902 2.426447 0.996765 3.659145 10.450787 0.470806 1.316702 -0.700290 0.015061 -0.023005 0.009982 0.029253 -0.003393 0.004760 -0.006742 -0.002917 0.008217 -0.005769 -0.005016 0.010785 1.696559 1.408405 -0.186493 0.047783 2.114414 -0.195169 1.566859 -0.000010 26 H 4.333651 -0.020621 8.746038 0.124458 0.990467 0.72271834E+01 0.70391762E+02 1.742780 1.643540 -1.314814 2.250575 0.993617 3.877477 11.447809 0.448674 1.401595 -0.680977 -0.022964 -0.018518 -0.017257 0.034177 -0.000719 -0.001416 0.006114 0.015591 -0.004439 -0.010989 0.002067 0.008922 1.808117 1.711248 0.380448 0.369099 1.885206 0.481275 1.827895 -0.000007 27 H 4.598666 1.515235 8.836340 0.108916 1.002595 0.78440913E+01 0.75643435E+02 1.585058 1.581688 -0.647690 2.567983 0.999788 3.245625 8.632462 0.531064 1.195997 -0.730420 -0.017499 0.028315 -0.007641 0.034151 -0.008854 -0.004399 -0.006385 0.003173 -0.023939 -0.014366 0.001351 0.013015 1.572404 1.404149 -0.166592 0.101661 1.825187 -0.153842 1.487876 -0.000018 28 H 7.699163 -3.123888 12.540060 0.176533 0.836150 0.61654864E+01 0.58148258E+02 1.610915 1.563121 -1.413248 2.241521 0.993007 3.632997 10.817283 0.437006 1.486103 -0.666053 0.028383 -0.001897 -0.000806 0.028458 0.003586 -0.001046 -0.004551 -0.006427 -0.028128 -0.010504 -0.000057 0.010561 1.640003 2.118894 -0.031003 -0.050168 1.413940 -0.050047 1.387174 -0.000011 29 H 6.510087 -2.182009 12.869398 0.165195 0.831411 0.61588789E+01 0.56837541E+02 1.490457 1.475108 -0.732433 2.558463 0.999928 3.157760 8.671078 0.500951 1.324882 -0.700319 -0.000358 0.027686 0.007675 0.028733 0.001911 -0.006854 0.000118 -0.017134 -0.028635 -0.014151 0.000581 0.013570 1.493279 1.326878 -0.087721 -0.088339 1.787832 0.143591 1.365126 -0.000015 30 H 8.524670 3.392199 1.038476 0.103915 0.984044 0.76275680E+01 0.73997226E+02 1.630886 1.609095 -0.897804 2.440872 0.997847 3.547264 9.873082 0.495985 1.272941 -0.709845 -0.000674 0.017338 0.025457 0.030808 0.001619 0.001282 0.006530 0.004364 -0.004659 -0.008014 0.001705 0.006310 1.634310 1.372627 0.077689 -0.022984 1.787718 0.405142 1.742586 -0.000011 31 H 4.246098 -3.325135 12.961028 0.122080 1.037884 0.81010609E+01 0.79197831E+02 1.661531 1.639940 -0.692279 2.554261 0.999751 3.295451 8.988816 0.503257 1.244931 -0.719078 -0.029414 0.009631 -0.024406 0.039416 -0.007898 0.003435 -0.002952 0.019276 -0.012268 -0.010851 -0.004575 0.015426 1.651798 1.566951 -0.109040 0.234701 1.526025 -0.269171 1.862419 -0.000018 32 H 6.766631 1.920307 1.428900 0.139097 1.002397 0.76039741E+01 0.74389084E+02 1.717909 1.659579 -1.054927 2.388657 0.995737 3.562036 10.258015 0.460947 1.358271 -0.692059 -0.027085 0.006485 0.014465 0.031383 -0.006928 -0.000946 -0.003343 0.009727 -0.000961 -0.009561 0.000877 0.008684 1.743619 1.981929 -0.179195 -0.415496 1.550789 0.202094 1.698140 -0.000009 33 H 7.284009 0.966000 0.326682 0.112108 0.888494 0.65410507E+01 0.61897939E+02 1.606157 1.553215 -0.971855 2.412488 0.995539 3.657316 10.508511 0.467983 1.383079 -0.685914 -0.007722 -0.017800 -0.016407 0.025410 0.002173 0.005777 0.003218 -0.004858 0.006587 -0.007115 -0.000914 0.008029 1.636543 1.434366 0.243054 0.176784 1.731446 0.416433 1.743816 -0.000011 34 H 8.584881 1.446814 2.752891 0.101605 1.051337 0.85832909E+01 0.85825509E+02 1.713095 1.714814 -0.870033 2.451711 0.997007 3.637152 10.301972 0.476796 1.284728 -0.707695 0.008134 0.023037 0.025119 0.035041 -0.002262 0.007521 0.001921 0.005067 0.012034 -0.007996 -0.001995 0.009990 1.710086 1.490156 0.025977 -0.038647 1.724066 0.315352 1.916038 -0.000009 35 H 10.340766 0.112551 2.163270 0.130724 0.931947 0.68221550E+01 0.64091478E+02 1.553291 1.507351 -0.707151 2.543909 0.999511 3.281352 8.864298 0.522022 1.248931 -0.716251 0.011223 -0.010196 0.026773 0.030769 -0.001524 0.006258 -0.001611 0.003573 0.011010 -0.004800 -0.003932 0.008732 1.568402 1.627244 -0.174522 0.279379 1.366557 -0.239847 1.711404 -0.000017 36 H 9.669944 -0.241515 0.800768 0.122222 0.945905 0.73370221E+01 0.70922684E+02 1.631626 1.613854 -0.913266 2.447019 0.996910 3.526484 9.995019 0.475994 1.331189 -0.697675 -0.006777 -0.021858 -0.018876 0.029665 0.003088 0.000722 0.005428 -0.017394 -0.006158 -0.008212 -0.004124 0.012336 1.632678 1.550263 0.072980 0.044896 1.667696 0.316679 1.680074 -0.000012 37 H 11.295927 1.368062 0.442215 0.119311 0.951345 0.69699381E+01 0.66768102E+02 1.657801 1.586673 -1.027376 2.393932 0.996303 3.591226 10.258960 0.472051 1.354495 -0.692024 0.029142 -0.017577 -0.013085 0.036461 -0.006904 -0.000905 -0.005610 0.017575 0.013045 -0.014974 0.005703 0.009272 1.697834 2.132409 -0.237816 -0.344082 1.490065 0.071815 1.471028 -0.000012 38 H 10.679903 2.315391 1.500611 0.104064 0.948259 0.71660919E+01 0.67456887E+02 1.511489 1.497749 -0.607880 2.578305 0.999936 3.207191 8.385550 0.554287 1.173889 -0.734968 0.007570 0.014176 0.027237 0.031624 -0.001848 0.010819 0.001197 -0.007707 0.024445 -0.013723 0.000130 0.013593 1.508719 1.352721 0.143200 0.100393 1.607649 0.295777 1.565788 -0.000016 39 H 3.641352 6.006484 6.483170 0.161756 0.891507 0.66313919E+01 0.61558992E+02 1.491010 1.475034 -0.705638 2.566215 0.999973 3.027289 8.001077 0.536277 1.230355 -0.722445 -0.004962 -0.022024 -0.020149 0.030260 0.012541 -0.000584 0.007667 -0.007067 0.008136 -0.015878 0.001207 0.014671 1.487199 1.362838 0.023489 -0.048536 1.514847 0.289562 1.583911 -0.000018 40 H 3.504023 6.151471 8.024948 0.183058 0.953530 0.72037068E+01 0.69324560E+02 1.645847 1.603343 -1.220684 2.338517 0.995931 3.337177 9.441458 0.475606 1.338222 -0.696665 -0.007989 -0.016809 0.023722 0.030151 0.010895 0.002217 -0.000814 -0.011491 -0.010203 -0.011298 -0.002731 0.014029 1.660316 1.507920 0.096623 -0.121631 1.507776 -0.294176 1.965251 -0.000018 41 H 6.031095 6.284943 7.985109 0.095575 1.009107 0.78019102E+01 0.74894448E+02 1.565511 1.554820 -0.647379 2.557289 0.999905 3.275475 8.601329 0.549119 1.161958 -0.738078 0.018100 -0.023266 -0.006133 0.030109 -0.006976 0.008791 0.000384 0.000434 -0.010744 -0.011673 0.000045 0.011629 1.559366 1.419923 -0.210276 -0.072165 1.875370 0.118620 1.382807 -0.000017 42 H 5.305922 7.092841 9.087327 0.124099 0.955344 0.68993293E+01 0.65611832E+02 1.636429 1.558933 -0.922604 2.446750 0.997693 3.457306 9.689232 0.487586 1.320928 -0.699689 -0.010259 0.002397 0.036332 0.037829 -0.002695 0.000239 -0.007507 0.018345 0.028893 -0.016477 0.004531 0.011946 1.678704 1.543346 0.053238 -0.393584 1.328390 -0.065489 2.164375 -0.000013 43 H -7.495638 7.745438 8.951874 0.132047 0.936586 0.68021646E+01 0.63715710E+02 1.546203 1.495835 -0.701276 2.547550 0.999608 3.235427 8.664537 0.530097 1.233534 -0.720067 0.024037 -0.008328 0.015482 0.029780 -0.003343 0.005475 -0.004428 0.002802 0.000245 -0.005537 -0.003535 0.009072 1.562461 1.653736 -0.163420 0.318983 1.317333 -0.204762 1.716313 -0.000017 44 H -8.426810 8.933045 8.552154 0.118274 0.953150 0.74185981E+01 0.71966156E+02 1.642706 1.624399 -0.928103 2.436232 0.996643 3.578018 10.185150 0.473375 1.333812 -0.696785 -0.010829 0.028093 0.002892 0.030247 0.000833 0.001780 0.004115 -0.011496 -0.020204 -0.008152 -0.002090 0.010242 1.646217 1.487552 -0.206577 -0.131345 1.911147 0.112305 1.539952 -0.000014 45 H -7.100990 7.353430 6.722205 0.097522 1.024730 0.82626738E+01 0.82121182E+02 1.702709 1.695787 -0.963008 2.410852 0.995756 3.710696 10.597842 0.472192 1.305128 -0.702475 0.009029 -0.031907 -0.004157 0.033419 -0.008183 0.003986 -0.003465 -0.002187 0.000219 -0.008368 -0.002414 0.010782 1.710330 1.639072 -0.246535 -0.158215 1.934881 0.211873 1.557037 -0.000008 46 H 6.990983 8.489757 4.986543 0.133415 1.021692 0.77605643E+01 0.76306124E+02 1.738611 1.675143 -1.062703 2.381326 0.995416 3.605801 10.409129 0.459408 1.355944 -0.692381 0.014367 0.000028 -0.025940 0.029653 -0.000453 0.001023 -0.001503 0.011189 0.025852 -0.010036 0.001151 0.008885 1.776913 1.715686 -0.041448 -0.494991 1.486434 0.091175 2.128618 -0.000010 47 H 6.272247 9.421236 5.994476 0.110727 0.881673 0.64943715E+01 0.61299421E+02 1.593311 1.544035 -0.941315 2.425780 0.995898 3.640216 10.419988 0.471388 1.376603 -0.687244 -0.005759 0.025864 0.006858 0.027371 -0.003568 0.003912 0.000354 -0.010385 -0.013001 -0.008097 -0.000428 0.008525 1.619733 1.410706 -0.234693 -0.074065 2.134220 0.123367 1.314272 -0.000013 48 H 4.760200 7.862412 5.172460 0.126417 1.047890 0.81173022E+01 0.79273848E+02 1.665576 1.636782 -0.673121 2.567255 0.999895 3.246610 8.806445 0.506742 1.237659 -0.721245 -0.018811 0.015451 -0.029701 0.038402 0.000074 0.001853 -0.006503 0.004448 0.034925 -0.010057 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33.065821 91.372514 0.635072 0.359226 -1.140644 0.011993 -0.033921 -0.009425 0.037193 0.011637 0.001919 0.022738 0.016621 -0.013068 -0.029314 0.004914 0.024400 9.740018 9.418579 -0.576444 1.582233 8.916240 -2.536906 10.885237 -0.000038 194 O 1.821099 8.458550 8.125874 -0.946416 56.525866 0.11732477E+04 0.34298448E+05 11.746617 10.706500 -0.457365 1.820964 0.997381 35.332952 102.598616 0.571853 0.366384 -1.132601 0.003826 0.018881 0.018029 0.026385 -0.044871 0.005925 0.004983 0.053487 0.058960 -0.062703 0.019973 0.042730 12.494500 10.335103 0.559797 -1.032636 13.392904 3.866303 13.755493 -0.000028 195 O 0.891604 6.485073 7.070135 -0.835199 39.206944 0.74028910E+03 0.19222633E+05 9.102933 8.388979 0.058119 2.026450 0.995439 31.375735 84.917476 0.661678 0.356491 -1.144261 -0.049158 -0.082098 -0.050739 0.108310 0.011725 0.011790 -0.022358 0.003029 -0.098470 -0.045384 0.016217 0.029167 9.679179 11.748863 3.449388 0.545913 9.152328 0.244141 8.136346 -0.000041 196 O -5.487777 9.106042 7.939958 -0.682950 40.177393 0.61840397E+03 0.15382679E+05 9.230823 7.672009 0.383459 2.137494 0.997481 29.567055 78.842683 0.689873 0.356925 -1.141596 -0.051214 -0.054698 -0.037214 0.083664 -0.076746 0.011551 0.019500 0.012188 0.040495 -0.088556 0.017900 0.070656 10.247327 13.914184 0.346536 5.004883 5.979330 -0.939624 10.848467 -0.000050 197 O -6.111541 9.997221 6.014395 -0.677225 44.111062 0.75858582E+03 0.19858085E+05 9.936795 8.620068 -0.057293 2.010993 0.992530 29.814875 81.552917 0.636980 0.367323 -1.133456 -0.032953 0.017588 0.054758 0.066285 -0.042396 -0.027113 -0.028518 -0.099581 -0.021301 -0.079539 0.006336 0.073203 10.887156 9.558166 1.640096 -2.452718 11.446563 -4.329258 11.656738 -0.000021 198 O 9.586196 -0.460413 8.467163 -0.620287 37.619212 0.62079127E+03 0.15490379E+05 8.964361 7.810509 0.176916 2.098569 0.993686 28.650636 77.060396 0.666109 0.368506 -1.130075 0.019265 0.033796 0.004290 0.039137 -0.023355 0.000884 0.055765 0.124270 0.116582 -0.106689 0.042739 0.063950 9.752851 11.718770 2.402507 3.135602 8.573789 1.704069 8.965995 -0.000026 199 O -4.459182 -1.098003 10.285160 -0.646741 40.870667 0.68806828E+03 0.17571541E+05 9.393327 8.154015 0.385821 2.136358 0.997145 29.790800 80.386950 0.661889 0.362362 -1.137738 -0.004808 0.038000 0.030406 0.048905 -0.074232 -0.048121 -0.060777 -0.024475 0.079818 -0.126566 0.049633 0.076933 10.242879 6.397659 0.660390 0.618199 12.532841 -4.055359 11.798138 -0.000024 200 O -1.903320 5.527053 8.537546 -0.634880 38.706904 0.62588593E+03 0.15613502E+05 9.104427 7.777930 0.361669 2.149100 0.995352 28.893120 77.121154 0.677387 0.362463 -1.137368 -0.018893 -0.034501 -0.005242 0.039683 -0.081898 -0.037079 -0.029685 -0.081552 0.103973 -0.122939 0.047636 0.075303 10.147284 6.526091 0.574274 0.253500 14.509622 -4.175223 9.406138 -0.000024 201 O -0.364165 4.633937 9.804434 -0.645485 35.230594 0.57678266E+03 0.14110964E+05 8.466063 7.395147 0.389121 2.135859 0.997721 29.416222 77.996525 0.704124 0.355560 -1.141770 -0.004133 -0.040919 -0.001653 0.041160 -0.004327 0.017033 0.054347 0.181610 0.137811 -0.130936 0.050222 0.080714 9.199748 12.467174 2.980285 2.876103 8.305751 0.955745 6.826320 -0.000037 202 O 11.191489 -4.078851 9.861536 -0.661409 42.370028 0.68727232E+03 0.17522081E+05 9.627800 8.129005 0.374317 2.146742 0.994642 29.436394 79.009801 0.666303 0.360560 -1.140721 0.040415 -0.023562 0.033518 0.057550 0.040946 -0.054659 0.033489 -0.075224 0.156835 -0.107131 0.028220 0.078911 10.806117 8.441401 -1.222591 -1.963064 6.954084 -0.745525 17.022866 -0.000039 203 O 9.573958 -3.690095 11.307700 -0.601063 40.684395 0.65415390E+03 0.16534399E+05 9.510453 8.043768 -0.004568 2.044114 0.993340 28.594929 77.354022 0.653322 0.370912 -1.128476 0.026249 -0.015837 0.046738 0.055895 0.016979 -0.019185 0.032352 -0.022512 -0.285453 -0.105167 0.034559 0.070608 10.626610 15.874404 -2.965620 0.223864 7.556293 -0.624104 8.449133 -0.000036 204 O 2.434569 0.845951 3.236273 -0.639548 37.638267 0.60812879E+03 0.15080052E+05 8.937595 7.665460 0.399259 2.154871 0.996097 29.145604 77.870821 0.681690 0.362337 -1.136088 -0.031584 0.018204 -0.032559 0.048878 0.074839 -0.044661 0.014166 -0.100442 0.155707 -0.127910 0.055704 0.072205 9.732704 7.954745 -0.424356 -0.343071 6.059344 -0.948654 15.184023 -0.000046 205 O 3.850480 0.154756 1.685199 -0.640449 41.377627 0.65337325E+03 0.16464651E+05 9.522784 7.952364 0.292983 2.133168 0.993400 28.857757 77.253537 0.669657 0.362963 -1.137711 -0.032130 0.013534 -0.041035 0.053846 -0.012863 -0.038066 0.020930 -0.030871 -0.286779 -0.107727 0.032876 0.074851 10.848647 15.909684 -4.264472 0.490684 8.070971 0.104876 8.565285 -0.000031 206 O -1.624672 8.361387 7.852311 -0.926729 58.381141 0.11218190E+04 0.32384038E+05 12.104181 10.485797 -0.418256 1.843342 0.996536 34.623879 99.450548 0.577280 0.367546 -1.133295 0.032371 -0.013890 0.032637 0.048020 0.067920 0.002793 0.002372 -0.006797 0.029911 -0.072992 0.009723 0.063269 13.779639 9.714703 -1.103784 3.482143 10.141670 -2.555633 21.482544 -0.000026 207 O -0.678489 9.024399 5.588115 -0.876215 49.193865 0.10421786E+04 0.29497984E+05 10.707628 10.117995 -0.409233 1.868543 0.995676 33.027578 93.538525 0.587459 0.368365 -1.134133 0.004174 0.005579 0.002829 0.007520 -0.036451 0.020449 0.016017 -0.015800 0.056518 -0.055760 0.027530 0.028229 11.281259 13.000607 3.295039 -1.712700 10.814663 -1.165700 10.028506 -0.000023 208 O -3.122295 9.252643 6.151176 -0.940385 57.178842 0.11478342E+04 0.33340484E+05 11.907243 10.607453 -0.411132 1.838838 0.997011 35.023921 101.059430 0.573639 0.367599 -1.132744 -0.029319 0.018712 -0.028604 0.045033 0.022093 -0.015022 -0.024591 -0.014304 -0.188574 -0.069568 0.008268 0.061301 13.138041 17.844691 -3.969507 3.721738 10.446971 -0.831495 11.122461 -0.000028 209 O -5.027403 -1.042997 12.899941 -0.475166 25.926614 0.40919799E+03 0.91493005E+04 6.765007 6.191195 1.078871 2.444282 0.998539 25.095554 62.747106 0.779839 0.351275 -1.150047 -0.004296 -0.025170 -0.044544 0.051344 -0.000529 0.048373 0.022363 -0.103760 -0.076356 -0.082727 0.011618 0.071109 6.950014 6.792768 0.147177 2.350405 4.859657 0.495627 9.197617 -0.000038 210 O -2.882097 -1.054033 13.233263 -0.521178 20.356534 0.30712382E+03 0.64511816E+04 5.779695 5.289804 0.483668 2.261569 0.997691 24.571692 61.378979 0.853461 0.341662 -1.147365 -0.057368 -0.023147 0.023616 0.066216 0.000925 -0.081021 -0.002371 0.059326 0.142251 -0.057088 -0.053266 0.110354 5.863239 6.408636 -0.212494 -1.812779 4.089741 -0.032837 7.091341 -0.000050 211 O -2.667814 8.633664 3.039733 -0.816065 43.974322 0.83794633E+03 0.22378912E+05 9.880029 8.961238 -0.090167 2.001365 0.993406 30.811470 83.784320 0.638164 0.359378 -1.145228 -0.008654 -0.105384 -0.009825 0.106194 0.026707 0.021395 -0.029342 -0.039422 -0.033065 -0.053872 0.008634 0.045237 10.700961 8.919266 1.533953 -0.821220 14.956347 -2.512054 8.227270 -0.000030 212 O -2.424842 11.074992 3.326575 -0.933969 57.752779 0.11864187E+04 0.34774454E+05 11.939232 10.769564 -0.484723 1.814205 0.997567 35.248031 102.428793 0.570025 0.366598 -1.132630 0.001776 0.033672 0.013573 0.036348 -0.039153 0.001561 -0.000015 0.022069 0.135649 -0.063294 0.018012 0.045282 12.841124 11.030233 -0.820597 -1.389518 16.209990 3.056847 11.283148 -0.000027 213 O -0.341491 9.730316 2.847177 -0.885273 40.440014 0.82440420E+03 0.22036141E+05 9.295856 8.920761 -0.004831 1.985745 0.996900 32.707076 90.421931 0.633018 0.361989 -1.137534 0.015926 -0.021709 -0.031553 0.041479 -0.006409 -0.024031 -0.011305 -0.040349 -0.005636 -0.038445 0.012327 0.026118 9.484721 11.438346 0.177445 2.009722 7.809914 -0.563724 9.205904 -0.000038 214 O -1.850861 7.475008 10.854861 -0.670299 44.892292 0.76837116E+03 0.20159050E+05 10.052711 8.662485 -0.045998 2.016006 0.992210 29.756076 81.222509 0.637473 0.366223 -1.135418 -0.034630 0.015566 0.038770 0.054265 0.009728 0.033439 0.053089 0.075918 0.018569 -0.076532 0.004978 0.071554 11.193372 17.075560 2.666583 -0.435864 7.978419 -0.310385 8.526137 -0.000015 215 O -3.808079 8.246068 10.006286 -0.674137 39.601535 0.61379994E+03 0.15245970E+05 9.150829 7.654360 0.357487 2.130082 0.997377 29.558758 78.869895 0.688899 0.357950 -1.140305 -0.011308 -0.081023 0.019541 0.084110 -0.041520 0.027831 0.033709 -0.010717 0.169960 -0.083527 0.012811 0.070715 10.099577 8.583551 -1.744386 2.172646 10.375848 -5.357604 11.339331 -0.000050 216 O 2.538641 -1.303616 7.662411 -0.899522 41.904771 0.84185300E+03 0.22602255E+05 9.494140 8.980205 0.033039 1.990311 0.997541 33.065824 91.372522 0.635072 0.359226 -1.140644 -0.011993 0.033921 0.009425 0.037193 0.011637 0.001919 0.022738 0.016621 -0.013068 -0.029314 0.004914 0.024400 9.740019 9.418579 -0.576445 1.582233 8.916241 -2.536907 10.885237 -0.000037 217 O 2.783485 -1.459786 5.153868 -0.946416 56.525868 0.11732478E+04 0.34298450E+05 11.746618 10.706501 -0.457365 1.820964 0.997381 35.332952 102.598618 0.571853 0.366384 -1.132601 -0.003826 -0.018881 -0.018029 0.026385 -0.044871 0.005925 0.004983 0.053487 0.058960 -0.062703 0.019973 0.042730 12.494501 10.335104 0.559797 -1.032636 13.392905 3.866303 13.755494 -0.000028 218 O 3.712980 0.513691 6.209607 -0.835199 39.206946 0.74028911E+03 0.19222633E+05 9.102933 8.388979 0.058119 2.026450 0.995439 31.375735 84.917476 0.661678 0.356491 -1.144261 0.049158 0.082098 0.050739 0.108310 0.011725 0.011790 -0.022358 0.003029 -0.098469 -0.045384 0.016217 0.029167 9.679179 11.748863 3.449389 0.545913 9.152329 0.244141 8.136346 -0.000041 219 O 10.092361 -2.107278 5.339784 -0.682950 40.177388 0.61840388E+03 0.15382676E+05 9.230822 7.672008 0.383459 2.137494 0.997481 29.567053 78.842676 0.689873 0.356925 -1.141596 0.051214 0.054698 0.037214 0.083664 -0.076746 0.011551 0.019500 0.012188 0.040495 -0.088556 0.017900 0.070656 10.247326 13.914182 0.346536 5.004882 5.979329 -0.939624 10.848465 -0.000050 220 O 10.716125 -2.998457 7.265347 -0.677225 44.111059 0.75858576E+03 0.19858082E+05 9.936795 8.620067 -0.057293 2.010993 0.992530 29.814874 81.552911 0.636980 0.367323 -1.133456 0.032953 -0.017588 -0.054758 0.066285 -0.042396 -0.027113 -0.028518 -0.099581 -0.021301 -0.079539 0.006336 0.073203 10.887155 9.558166 1.640096 -2.452718 11.446562 -4.329258 11.656738 -0.000021 221 O -4.981612 7.459177 4.812579 -0.620287 37.619217 0.62079135E+03 0.15490382E+05 8.964361 7.810510 0.176915 2.098569 0.993686 28.650638 77.060404 0.666109 0.368506 -1.130075 -0.019265 -0.033796 -0.004290 0.039137 -0.023355 0.000884 0.055765 0.124270 0.116582 -0.106689 0.042739 0.063950 9.752852 11.718771 2.402508 3.135603 8.573789 1.704069 8.965996 -0.000026 222 O 9.063766 8.096767 2.994582 -0.646741 40.870662 0.68806810E+03 0.17571536E+05 9.393326 8.154014 0.385821 2.136358 0.997145 29.790796 80.386935 0.661889 0.362362 -1.137738 0.004808 -0.038000 -0.030406 0.048905 -0.074232 -0.048121 -0.060777 -0.024475 0.079818 -0.126566 0.049633 0.076933 10.242880 6.397656 0.660388 0.618196 12.532844 -4.055363 11.798140 -0.000024 223 O 6.507904 1.471711 4.742196 -0.634880 38.706917 0.62588616E+03 0.15613510E+05 9.104429 7.777932 0.361669 2.149100 0.995352 28.893125 77.121172 0.677387 0.362463 -1.137368 0.018893 0.034501 0.005242 0.039683 -0.081898 -0.037079 -0.029685 -0.081552 0.103973 -0.122940 0.047636 0.075303 10.147287 6.526092 0.574273 0.253500 14.509627 -4.175226 9.406141 -0.000025 224 O 4.968749 2.364827 3.475308 -0.645485 35.230605 0.57678284E+03 0.14110970E+05 8.466065 7.395149 0.389121 2.135859 0.997721 29.416224 77.996537 0.704123 0.355560 -1.141770 0.004133 0.040918 0.001653 0.041160 -0.004327 0.017033 0.054347 0.181610 0.137811 -0.130936 0.050222 0.080714 9.199751 12.467177 2.980286 2.876104 8.305754 0.955745 6.826321 -0.000037 225 O -6.586905 11.077615 3.418206 -0.661409 42.370046 0.68727266E+03 0.17522092E+05 9.627803 8.129007 0.374317 2.146742 0.994642 29.436402 79.009830 0.666303 0.360560 -1.140721 -0.040415 0.023562 -0.033518 0.057550 0.040946 -0.054659 0.033489 -0.075224 0.156835 -0.107131 0.028220 0.078911 10.806120 8.441404 -1.222591 -1.963063 6.954085 -0.745525 17.022870 -0.000039 226 O -4.969374 10.688859 1.972042 -0.601063 40.684398 0.65415398E+03 0.16534401E+05 9.510454 8.043768 -0.004569 2.044113 0.993340 28.594930 77.354028 0.653322 0.370912 -1.128476 -0.026249 0.015837 -0.046738 0.055895 0.016979 -0.019185 0.032352 -0.022512 -0.285452 -0.105167 0.034559 0.070608 10.626611 15.874405 -2.965619 0.223864 7.556293 -0.624104 8.449134 -0.000036 227 O 2.170015 6.152813 10.043469 -0.639548 37.638269 0.60812883E+03 0.15080054E+05 8.937596 7.665461 0.399258 2.154871 0.996097 29.145604 77.870824 0.681690 0.362337 -1.136088 0.031584 -0.018204 0.032559 0.048878 0.074839 -0.044661 0.014166 -0.100442 0.155707 -0.127910 0.055704 0.072205 9.732705 7.954746 -0.424357 -0.343071 6.059344 -0.948654 15.184024 -0.000046 228 O 0.754104 6.844008 11.594543 -0.640449 41.377630 0.65337331E+03 0.16464653E+05 9.522785 7.952364 0.292983 2.133168 0.993400 28.857758 77.253542 0.669657 0.362963 -1.137711 0.032130 -0.013534 0.041035 0.053846 -0.012863 -0.038066 0.020930 -0.030871 -0.286779 -0.107727 0.032876 0.074851 10.848648 15.909686 -4.264472 0.490684 8.070971 0.104876 8.565286 -0.000031 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.004751 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= 27528 The rms potential error without charges in kcal/mol is= 8.59534 The rms potential error with partial charges in kcal/mol is= 1.62062 The RRMSE value at monopole order= 0.18855 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.60488 The RRMSE value at monopole order with cloud penetration is= 0.18672 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.43321 The RRMSE value at dipole order= 0.05040 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.42232 The RRMSE value at dipole order with cloud penetration= 0.04913 ****************************************************** 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.