200 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.458000 0.000000 0.000000 }, { 6.228992 16.155234 0.000000 }, { 6.228992 -0.000007 16.155234 }] Co 7.786243 2.856563 12.116426 0.548819 Co 14.015241 5.221043 12.116426 0.549386 Co 10.900743 4.038804 10.934185 0.549414 Co 17.129741 4.038803 13.298666 0.548813 Co 17.129741 13.298664 4.038809 0.548852 Co 10.900743 10.934184 4.038809 0.549433 Co 14.015241 12.116423 5.221049 0.549587 Co 7.786243 12.116424 2.856568 0.548838 H 6.483138 0.273019 10.686687 0.116761 H 15.484041 1.707603 11.924178 0.111532 H 14.255684 0.256864 10.660839 0.105190 H 12.712133 7.804588 13.546164 0.114819 H 9.255039 6.370003 12.308673 0.112169 H 20.484679 7.820743 13.572012 0.106333 H 9.597636 5.468543 8.350640 0.116897 H 6.140541 4.231052 9.785225 0.112747 H 17.370183 5.494391 8.334485 0.105643 H 15.826634 2.609063 15.882211 0.116564 H 12.369539 3.846555 14.447626 0.111857 H 11.141180 2.583215 15.898366 0.104320 H 12.203851 2.609067 8.350640 0.114824 H 15.660945 3.846557 9.785225 0.112169 H 4.431305 2.583218 8.334485 0.106332 H 18.432846 5.468540 15.882211 0.116755 H 9.431943 4.231050 14.447626 0.111532 H 10.660300 5.494388 15.898366 0.105191 H 9.089350 0.273018 13.546164 0.116565 H 12.546445 1.707603 12.308673 0.111858 H 13.774804 0.256862 13.572012 0.104318 H 15.318348 7.804589 10.686687 0.116895 H 18.775443 6.370004 11.924178 0.112746 H 7.545801 7.820744 10.660839 0.105645 H 18.432846 15.882208 5.468547 0.116768 H 9.431943 14.447624 4.231056 0.111533 H 10.660300 15.898363 5.494395 0.105179 H 12.203851 8.350639 2.609070 0.114847 H 15.660945 9.785224 3.846561 0.112175 H 4.431305 8.334484 2.583222 0.106328 H 15.318348 10.686684 7.804594 0.116923 H 18.775443 11.924175 6.370009 0.112756 H 7.545801 10.660836 7.820749 0.105635 H 9.089350 13.546164 0.273023 0.116573 H 12.546445 12.308672 1.707608 0.111855 H 13.774804 13.572012 0.256868 0.104311 H 12.712133 13.546160 7.804594 0.114852 H 9.255039 12.308670 6.370009 0.112176 H 20.484679 13.572009 7.820749 0.106325 H 6.483138 10.686687 0.273023 0.116761 H 15.484041 11.924177 1.707608 0.111532 H 14.255684 10.660839 0.256868 0.105181 H 15.826634 15.882209 2.609070 0.116585 H 12.369539 14.447624 3.846561 0.111864 H 11.141180 15.898365 2.583222 0.104313 H 9.597636 8.350638 5.468547 0.116911 H 6.140541 9.785223 4.231056 0.112746 H 17.370183 8.334483 5.494395 0.105633 H 11.227138 15.394319 8.838529 0.117833 H 19.286218 14.975898 9.256949 0.112685 H 11.227138 8.838522 15.394322 0.117833 H 19.286218 9.256943 14.975902 0.112673 H 8.112642 7.316702 7.316705 0.118915 H 16.171723 6.898282 6.898285 0.111726 H 8.112649 0.760911 0.760912 0.117892 H 3.713729 1.179332 1.179332 0.111811 H 13.688846 0.760908 7.316705 0.117831 H 5.629766 1.179329 6.898285 0.112681 H 13.688846 7.316705 0.760912 0.117835 H 5.629766 6.898284 1.179332 0.112678 H 16.803335 15.394316 15.394322 0.117889 H 21.202255 14.975895 14.975902 0.111811 H 16.803342 8.838525 8.838529 0.118917 H 8.744261 9.256945 9.256949 0.111726 C 5.834076 0.796448 11.100261 -0.058201 C 4.456221 0.555735 11.017870 -0.037061 C 16.392230 1.573515 11.777166 -0.073170 C 22.334690 15.904824 10.040478 0.136746 C 20.943131 15.857973 10.071173 -0.174447 C 12.063071 7.281158 13.132590 -0.056564 C 10.685216 7.521871 13.214981 -0.036128 C 10.163227 6.504092 12.455685 -0.072812 C 9.876691 8.328017 14.192373 0.135778 C 20.943133 8.374867 14.161678 -0.174379 C 8.948575 5.054969 8.874070 -0.058816 C 7.570720 5.137361 8.633357 -0.036716 C 7.048729 4.378064 9.651137 -0.073327 C 6.762195 6.114753 7.827211 0.136127 C 5.370637 6.084058 7.780361 -0.173941 C 15.177572 3.022638 15.358781 -0.057839 C 13.799717 2.940246 15.599494 -0.036107 C 13.277727 3.699542 14.581714 -0.072629 C 6.762201 1.962861 0.250406 0.134832 C 5.370643 1.993556 0.297256 -0.171650 C 12.852913 3.022640 8.874070 -0.056570 C 14.230768 2.940249 8.633357 -0.036128 C 14.752757 3.699544 9.651137 -0.072809 C 15.039293 1.962858 7.827211 0.135779 C 3.972851 1.993553 7.780361 -0.174376 C 19.081908 5.054966 15.358781 -0.058195 C 8.001763 5.137358 15.599494 -0.037062 C 8.523754 4.378062 14.581714 -0.073171 C 2.581294 6.114756 0.250406 0.136745 C 3.972853 6.084061 0.297256 -0.174450 C 9.738412 0.796447 13.132590 -0.057835 C 11.116267 0.555734 13.214981 -0.036105 C 11.638257 1.573514 12.455685 -0.072630 C 18.153783 15.904822 14.192373 0.134826 C 19.545341 15.857972 14.161678 -0.171656 C 15.967409 7.281159 11.100261 -0.058819 C 17.345264 7.521872 11.017870 -0.036718 C 17.867255 6.504092 11.777166 -0.073328 C 18.153789 8.328019 10.040478 0.136133 C 7.087347 8.374869 10.071173 -0.173935 C 19.081908 15.358779 5.054973 -0.058195 C 8.001763 15.599492 5.137364 -0.037043 C 8.523754 14.581712 4.378068 -0.073169 C 2.581294 0.250403 6.114756 0.136730 C 3.972853 0.297254 6.084061 -0.174467 C 12.852913 8.874069 3.022644 -0.056531 C 14.230768 8.633356 2.940253 -0.036097 C 14.752757 9.651135 3.699549 -0.072795 C 15.039293 7.827210 1.962861 0.135766 C 3.972851 7.780360 1.993556 -0.174382 C 15.967409 11.100258 7.281164 -0.058796 C 17.345264 11.017866 7.521877 -0.036685 C 17.867255 11.777163 6.504097 -0.073302 C 18.153789 10.040474 8.328023 0.136114 C 7.087347 10.071169 8.374873 -0.173949 C 9.738412 13.132589 0.796453 -0.057826 C 11.116267 13.214981 0.555740 -0.036088 C 11.638257 12.455685 1.573520 -0.072633 C 18.153783 14.192366 15.904828 0.134817 C 19.545341 14.161671 15.857978 -0.171665 C 12.063071 13.132587 7.281164 -0.056551 C 10.685216 13.214978 7.521877 -0.036097 C 10.163227 12.455683 6.504097 -0.072784 C 9.876691 14.192369 8.328023 0.135767 C 20.943133 14.161674 8.374873 -0.174383 C 5.834076 11.100261 0.796453 -0.058182 C 4.456221 11.017869 0.555740 -0.037043 C 16.392230 11.777165 1.573520 -0.073174 C 22.334690 10.040471 15.904828 0.136730 C 20.943131 10.071166 15.857978 -0.174465 C 15.177572 15.358780 3.022644 -0.057803 C 13.799717 15.599493 2.940253 -0.036075 C 13.277727 14.581713 3.699549 -0.072615 C 6.762201 0.250405 1.962861 0.134814 C 5.370643 0.297255 1.993556 -0.171659 C 8.948575 8.874068 5.054973 -0.058813 C 7.570720 8.633355 5.137364 -0.036698 C 7.048729 9.651135 4.378068 -0.073325 C 6.762195 7.827208 6.114756 0.136117 C 5.370637 7.780358 6.084061 -0.173954 C 10.647841 14.880582 9.352265 -0.329886 C 20.219322 14.993669 9.239178 -0.028066 C 10.647841 9.352259 14.880586 -0.329887 C 20.219322 9.239172 14.993673 -0.028065 C 7.533346 6.802966 6.802969 -0.330273 C 17.104827 6.916053 6.916056 -0.028793 C 7.533351 1.274647 1.274648 -0.329042 C 4.646833 1.161561 1.161561 -0.028645 C 14.268143 1.274645 6.802969 -0.329889 C 4.696662 1.161558 6.916056 -0.028072 C 14.268143 6.802968 1.274648 -0.329884 C 4.696662 6.916055 1.161561 -0.028059 C 17.382633 14.880580 14.880586 -0.329042 C 20.269151 14.993666 14.993673 -0.028651 C 17.382638 9.352261 9.352265 -0.330274 C 7.811157 9.239174 9.239178 -0.028786 N 6.095693 1.870771 11.845018 -0.158558 N 17.361462 2.348966 12.277978 -0.179822 N 12.324690 6.206836 12.387833 -0.158158 N 11.132460 5.728641 11.954873 -0.181620 N 9.210192 4.310212 9.948393 -0.158528 N 8.017962 3.877252 10.426588 -0.180508 N 15.439190 3.767394 14.284458 -0.159301 N 14.246960 4.200355 13.806263 -0.180707 N 12.591294 3.767396 9.948393 -0.158160 N 13.783524 4.200356 10.426588 -0.181618 N 18.820291 4.310210 14.284458 -0.158556 N 7.554522 3.877250 13.806263 -0.179825 N 9.476794 1.870771 12.387833 -0.159306 N 10.669024 2.348966 11.954873 -0.180711 N 15.705792 6.206836 11.845018 -0.158521 N 16.898022 5.728641 12.277978 -0.180504 N 18.820291 14.284456 4.310216 -0.158569 N 7.554522 13.806261 3.877256 -0.179831 N 12.591294 9.948391 3.767401 -0.158161 N 13.783524 10.426586 4.200361 -0.181645 N 15.705792 11.845015 6.206841 -0.158553 N 16.898022 12.277975 5.728646 -0.180511 N 9.476794 12.387833 1.870776 -0.159306 N 10.669024 11.954872 2.348971 -0.180721 N 12.324690 12.387831 6.206841 -0.158186 N 11.132460 11.954871 5.728646 -0.181622 N 6.095693 11.845017 1.870776 -0.158560 N 17.361462 12.277977 2.348971 -0.179839 N 15.439190 14.284456 3.767401 -0.159308 N 14.246960 13.806261 4.200361 -0.180736 N 9.210192 9.948391 4.310216 -0.158533 N 8.017962 10.426586 3.877256 -0.180512 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 7.786243 2.856563 12.116426 0.548819 156.941184 0.30903060E+04 0.10991519E+06 21.332773 16.440078 0.695193 2.018641 0.996162 54.463841 150.102103 0.525064 0.327973 -1.219223 0.000186 0.003362 0.000151 0.003370 -0.000306 0.017564 0.000030 0.018369 -0.098542 -0.037719 0.007236 0.030483 27.331371 36.299284 -0.003428 6.959356 20.344622 -0.002750 25.350207 2.752803 2 Co 14.015241 5.221043 12.116426 0.549386 156.849535 0.30885928E+04 0.10983828E+06 21.325116 16.435796 0.697900 2.019410 0.996189 54.449766 150.049053 0.525123 0.327984 -1.219221 0.000235 -0.003315 -0.000369 0.003344 0.000194 -0.017654 0.000338 0.017650 -0.098032 -0.037643 0.007517 0.030126 27.318343 36.279323 0.002539 -6.949292 20.335497 -0.000694 25.340209 2.752776 3 Co 10.900743 4.038804 10.934185 0.549414 156.846986 0.30885281E+04 0.10983533E+06 21.324850 16.435588 0.697887 2.019411 0.996188 54.449274 150.046900 0.525128 0.327982 -1.219223 -0.000233 0.000371 0.003318 0.003347 -0.017655 0.000194 0.000337 0.057850 0.022550 -0.037649 0.007519 0.030130 27.318004 36.278880 -6.949195 0.002533 25.339894 -0.000665 20.335238 2.752888 4 Co 17.129741 4.038803 13.298666 0.548813 156.941205 0.30903091E+04 0.10991535E+06 21.332790 16.440101 0.695193 2.018641 0.996162 54.463834 150.102193 0.525063 0.327973 -1.219222 -0.000188 -0.000150 -0.003360 0.003368 0.017563 -0.000306 0.000032 0.058452 0.021721 -0.037717 0.007237 0.030480 27.331386 36.299299 6.959364 -0.003429 25.350223 -0.002775 20.344637 2.752801 5 Co 17.129741 13.298664 4.038809 0.548852 156.939328 0.30902656E+04 0.10991324E+06 21.332470 16.439867 0.695236 2.018656 0.996162 54.463717 150.100741 0.525073 0.327968 -1.219228 -0.000177 -0.003357 -0.000152 0.003365 -0.000313 0.017566 0.000026 0.018360 -0.098524 -0.037715 0.007237 0.030478 27.330923 36.298545 -0.003352 6.959216 20.344337 -0.002684 25.349886 2.752861 6 Co 10.900743 10.934184 4.038809 0.549433 156.845797 0.30885086E+04 0.10983437E+06 21.324658 16.435477 0.697912 2.019419 0.996188 54.449241 150.046230 0.525133 0.327980 -1.219226 -0.000246 0.003313 0.000368 0.003343 0.000186 -0.017656 0.000334 0.017643 -0.098029 -0.037643 0.007520 0.030124 27.317670 36.278325 0.002614 -6.949053 20.335032 -0.000759 25.339653 2.752818 7 Co 14.015241 12.116423 5.221049 0.549587 156.832706 0.30881843E+04 0.10981944E+06 21.323165 16.434338 0.697966 2.019462 0.996188 54.446978 150.035393 0.525167 0.327969 -1.219242 0.000234 -0.000371 -0.003328 0.003356 -0.017654 0.000195 0.000340 0.057862 0.022577 -0.037658 0.007528 0.030130 27.315752 36.275667 -6.948546 0.002535 25.337926 -0.000689 20.333662 2.752782 8 Co 7.786243 12.116424 2.856568 0.548838 156.939138 0.30902626E+04 0.10991318E+06 21.332527 16.439918 0.695208 2.018648 0.996162 54.463562 150.100649 0.525069 0.327971 -1.219225 0.000188 0.000149 0.003355 0.003363 0.017562 -0.000304 0.000028 0.058444 0.021720 -0.037714 0.007237 0.030477 27.330995 36.298639 6.959236 -0.003425 25.349963 -0.002750 20.344382 2.752860 9 H 6.483138 0.273019 10.686687 0.116761 1.251794 0.93558525E+01 0.94431892E+02 1.847355 1.741849 -0.983559 2.417604 0.998145 3.385098 9.257730 0.499001 1.216099 -0.726259 0.027873 -0.029607 -0.021104 0.045813 -0.007076 -0.006037 0.012876 0.008915 -0.026462 -0.018063 -0.000233 0.018296 1.853816 2.038470 -0.339296 -0.175707 1.847879 0.325389 1.675099 0.000422 10 H 15.484041 1.707603 11.924178 0.111532 0.957006 0.67300207E+01 0.64185015E+02 1.685788 1.580190 -1.070837 2.374733 0.995996 3.655041 10.566551 0.461589 1.391340 -0.684426 -0.043090 0.000597 0.004395 0.043317 0.002180 -0.002250 0.010277 0.023194 -0.027468 -0.018701 0.002244 0.016457 1.745005 2.277886 -0.047511 -0.224788 1.437206 0.091546 1.519924 0.000319 11 H 14.255684 0.256864 10.660839 0.105190 0.971332 0.68887607E+01 0.65730831E+02 1.669177 1.570801 -0.929958 2.430396 0.997726 3.603335 10.239330 0.477910 1.343174 -0.694181 -0.016960 0.019928 0.022923 0.034789 0.000560 -0.002142 0.015115 0.011275 -0.007926 -0.018755 0.006814 0.011940 1.734286 1.618722 -0.205927 -0.317513 1.692826 0.439134 1.891310 0.000020 12 H 12.712133 7.804588 13.546164 0.114819 1.252233 0.93545526E+01 0.94356227E+02 1.841993 1.737127 -0.960863 2.425319 0.998326 3.389008 9.246369 0.501981 1.209683 -0.727677 0.028256 0.030013 0.021506 0.046494 0.007109 0.006171 0.012994 0.009108 -0.026909 -0.018287 -0.000223 0.018510 1.848374 2.032109 0.337748 0.174915 1.842482 0.323861 1.670531 0.000426 13 H 9.255039 6.370003 12.308673 0.112169 0.956697 0.67290383E+01 0.64200154E+02 1.688276 1.582216 -1.082494 2.369959 0.995834 3.659766 10.596701 0.460165 1.395114 -0.683677 -0.042722 -0.000305 -0.004234 0.042933 -0.002069 0.002222 0.010081 0.023262 -0.027755 -0.018537 0.002015 0.016522 1.747709 2.282524 0.047707 0.225382 1.438865 0.091782 1.521737 0.000320 14 H 20.484679 7.820743 13.572012 0.106333 0.968314 0.68689952E+01 0.65565550E+02 1.673387 1.574522 -0.955590 2.421096 0.997362 3.609303 10.294164 0.474120 1.353429 -0.692118 -0.016691 -0.019363 -0.022774 0.034237 -0.000719 0.001956 0.015063 0.011082 -0.008623 -0.018702 0.006936 0.011765 1.738831 1.622833 0.206783 0.318798 1.697230 0.440937 1.896431 0.000020 15 H 9.597636 5.468543 8.350640 0.116897 1.248648 0.93253920E+01 0.94026150E+02 1.842066 1.737257 -0.974865 2.420975 0.998229 3.382284 9.238273 0.500532 1.213647 -0.726792 0.027784 0.021293 -0.029663 0.045882 0.005998 -0.007056 -0.012871 0.017758 0.000073 -0.018081 -0.000183 0.018264 1.848421 2.032159 0.174836 -0.337648 1.670593 -0.323774 1.842509 0.000423 16 H 6.140541 4.231052 9.785225 0.112747 0.953368 0.67017810E+01 0.63887924E+02 1.686040 1.580358 -1.087184 2.368983 0.995771 3.654432 10.583795 0.459754 1.397500 -0.683250 -0.042402 -0.004220 0.000456 0.042614 0.002266 0.002159 -0.010277 0.025146 -0.021029 -0.018649 0.002289 0.016360 1.745291 2.278559 0.224870 -0.047551 1.520015 -0.091551 1.437298 0.000319 17 H 17.370183 5.494391 8.334485 0.105643 0.970677 0.68842529E+01 0.65688933E+02 1.669663 1.571242 -0.932861 2.429317 0.997687 3.604122 10.247697 0.477320 1.344809 -0.693844 -0.016828 -0.022806 0.019506 0.034406 0.002184 0.000509 -0.015187 0.009658 -0.012317 -0.018781 0.006723 0.012058 1.734812 1.619193 0.317612 -0.206005 1.891869 -0.439324 1.693372 0.000020 18 H 15.826634 2.609063 15.882211 0.116564 1.252696 0.93658280E+01 0.94577452E+02 1.850239 1.744373 -0.990146 2.415263 0.998101 3.385867 9.268331 0.497853 1.218327 -0.725776 0.027900 -0.021122 0.029726 0.045915 -0.006023 0.007018 -0.012857 0.017698 -0.000212 -0.018049 -0.000184 0.018233 1.856753 2.041816 -0.176139 0.340125 1.677573 -0.326252 1.850869 0.000421 19 H 12.369539 3.846555 14.447626 0.111857 0.956707 0.67280121E+01 0.64170988E+02 1.686526 1.580776 -1.076894 2.372446 0.995946 3.655996 10.575072 0.461072 1.392789 -0.684143 -0.042819 0.004326 -0.000613 0.043042 -0.002201 -0.002133 -0.010026 0.025388 -0.021253 -0.018468 0.001960 0.016507 1.745814 2.279327 -0.224884 0.047568 1.520425 -0.091656 1.437691 0.000319 20 H 11.141180 2.583215 15.898366 0.104320 0.976269 0.69325549E+01 0.66262500E+02 1.675383 1.576168 -0.934200 2.427534 0.997633 3.616225 10.289314 0.476857 1.343826 -0.694003 -0.016973 0.023148 -0.019821 0.034882 -0.002170 -0.000514 -0.015217 0.009604 -0.012358 -0.018800 0.006710 0.012090 1.741028 1.624767 -0.319623 0.207375 1.898989 -0.441985 1.699327 0.000020 21 H 12.203851 2.609067 8.350640 0.114824 1.252197 0.93541785E+01 0.94351026E+02 1.841911 1.737056 -0.960863 2.425316 0.998326 3.388958 9.246008 0.502010 1.209632 -0.727688 -0.028255 -0.021505 -0.030013 0.046493 0.006171 0.007109 0.012994 0.018009 -0.000207 -0.018288 -0.000223 0.018511 1.848291 2.032013 0.174902 0.337724 1.670461 0.323836 1.842399 0.000426 22 H 15.660945 3.846557 9.785225 0.112169 0.956694 0.67290037E+01 0.64199738E+02 1.688272 1.582212 -1.082492 2.369961 0.995834 3.659755 10.596660 0.460165 1.395114 -0.683677 0.042722 0.004235 0.000305 0.042933 0.002222 -0.002069 0.010081 0.025508 -0.021015 -0.018536 0.002015 0.016522 1.747704 2.282516 0.225382 0.047706 1.521734 0.091781 1.438861 0.000320 23 H 4.431305 2.583218 8.334485 0.106332 0.968314 0.68689975E+01 0.65565574E+02 1.673387 1.574522 -0.955591 2.421096 0.997362 3.609305 10.294168 0.474120 1.353428 -0.692118 0.016691 0.022775 0.019363 0.034237 0.001956 -0.000719 0.015064 0.009852 -0.012311 -0.018702 0.006936 0.011765 1.738832 1.622833 0.318798 0.206783 1.896431 0.440938 1.697231 0.000020 24 H 18.432846 5.468540 15.882211 0.116755 1.251828 0.93561980E+01 0.94436687E+02 1.847431 1.741915 -0.983557 2.417608 0.998145 3.385143 9.258057 0.498975 1.216146 -0.726249 -0.027874 0.021104 0.029606 0.045814 -0.006037 -0.007075 0.012876 0.017687 -0.000142 -0.018062 -0.000232 0.018295 1.853893 2.038559 -0.175719 -0.339319 1.675163 0.325412 1.847957 0.000422 25 H 9.431943 4.231050 14.447626 0.111532 0.957009 0.67300525E+01 0.64185392E+02 1.685792 1.580193 -1.070837 2.374732 0.995996 3.655050 10.566582 0.461589 1.391339 -0.684427 0.043090 -0.004395 -0.000597 0.043317 -0.002250 0.002180 0.010277 0.025331 -0.021057 -0.018701 0.002244 0.016457 1.745009 2.277892 -0.224789 -0.047511 1.519927 0.091546 1.437208 0.000319 26 H 10.660300 5.494388 15.898366 0.105191 0.971332 0.68887614E+01 0.65730835E+02 1.669176 1.570800 -0.929957 2.430396 0.997726 3.603335 10.239327 0.477910 1.343173 -0.694181 0.016961 -0.022923 -0.019928 0.034789 -0.002142 0.000560 0.015114 0.009601 -0.012950 -0.018755 0.006815 0.011940 1.734285 1.618721 -0.317512 -0.205926 1.891308 0.439133 1.692825 0.000020 27 H 9.089350 0.273018 13.546164 0.116565 1.252675 0.93656101E+01 0.94574515E+02 1.850202 1.744340 -0.990148 2.415262 0.998101 3.385833 9.268142 0.497864 1.218309 -0.725780 -0.027900 -0.029726 0.021123 0.045916 0.007018 -0.006024 -0.012856 0.008955 -0.026441 -0.018049 -0.000185 0.018234 1.856715 2.041773 0.340116 -0.176134 1.850831 -0.326241 1.677540 0.000421 28 H 12.546445 1.707603 12.308673 0.111858 0.956702 0.67279659E+01 0.64170451E+02 1.686521 1.580773 -1.076900 2.372445 0.995946 3.655986 10.575043 0.461072 1.392792 -0.684142 0.042820 0.000613 -0.004325 0.043042 -0.002133 -0.002201 -0.010026 0.023320 -0.027455 -0.018468 0.001960 0.016507 1.745810 2.279319 0.047569 -0.224882 1.437688 -0.091656 1.520421 0.000319 29 H 13.774804 0.256862 13.572012 0.104318 0.976273 0.69325932E+01 0.66262965E+02 1.675389 1.576173 -0.934203 2.427531 0.997633 3.616238 10.289362 0.476856 1.343827 -0.694003 0.016973 0.019821 -0.023147 0.034882 -0.000514 -0.002170 -0.015218 0.010981 -0.008227 -0.018801 0.006710 0.012091 1.741034 1.624772 0.207376 -0.319625 1.699333 -0.441987 1.898996 0.000020 30 H 15.318348 7.804589 10.686687 0.116895 1.248672 0.93256385E+01 0.94029503E+02 1.842112 1.737297 -0.974864 2.420975 0.998229 3.382324 9.238504 0.500518 1.213671 -0.726787 -0.027784 0.029663 -0.021292 0.045882 -0.007056 0.005997 -0.012872 0.008843 -0.026673 -0.018082 -0.000182 0.018264 1.848467 2.032213 -0.337660 0.174842 1.842555 -0.323786 1.670632 0.000423 31 H 18.775443 6.370004 11.924178 0.112746 0.953374 0.67018291E+01 0.63888481E+02 1.686045 1.580362 -1.087179 2.368983 0.995771 3.654443 10.583827 0.459754 1.397497 -0.683250 0.042402 -0.000456 0.004221 0.042614 0.002159 0.002266 -0.010277 0.023088 -0.027205 -0.018649 0.002288 0.016360 1.745296 2.278568 -0.047551 0.224872 1.437301 -0.091551 1.520018 0.000319 32 H 7.545801 7.820744 10.660839 0.105645 0.970672 0.68842098E+01 0.65688417E+02 1.669657 1.571237 -0.932858 2.429320 0.997687 3.604108 10.247648 0.477321 1.344810 -0.693844 0.016828 -0.019506 0.022806 0.034406 0.000509 0.002185 -0.015187 0.010987 -0.008328 -0.018780 0.006722 0.012058 1.734805 1.619188 -0.206005 0.317610 1.693367 -0.439321 1.891861 0.000020 33 H 18.432846 15.882208 5.468547 0.116768 1.251770 0.93556271E+01 0.94429151E+02 1.847341 1.741836 -0.983546 2.417614 0.998145 3.385061 9.257639 0.499000 1.216110 -0.726257 -0.027872 0.029609 0.021105 0.045814 -0.007077 -0.006037 0.012876 0.008915 -0.026460 -0.018062 -0.000234 0.018296 1.853801 2.038451 -0.339293 -0.175706 1.847865 0.325387 1.675087 0.000423 34 H 9.431943 14.447624 4.231056 0.111533 0.957011 0.67300679E+01 0.64185564E+02 1.685793 1.580193 -1.070835 2.374733 0.995996 3.655051 10.566581 0.461589 1.391337 -0.684427 0.043089 -0.000594 -0.004395 0.043317 0.002180 -0.002250 0.010277 0.023194 -0.027467 -0.018700 0.002244 0.016457 1.745010 2.277893 -0.047511 -0.224789 1.437209 0.091546 1.519928 0.000319 35 H 10.660300 15.898363 5.494395 0.105179 0.971370 0.68890988E+01 0.65734803E+02 1.669212 1.570832 -0.929952 2.430388 0.997726 3.603424 10.239610 0.477909 1.343161 -0.694183 0.016959 -0.019925 -0.022923 0.034786 0.000560 -0.002141 0.015115 0.011277 -0.007928 -0.018756 0.006816 0.011940 1.734324 1.618756 -0.205933 -0.317523 1.692863 0.439148 1.891353 0.000020 36 H 12.203851 8.350639 2.609070 0.114847 1.252094 0.93531901E+01 0.94338478E+02 1.841806 1.736960 -0.960785 2.425364 0.998327 3.388781 9.245371 0.502025 1.209627 -0.727690 -0.028256 -0.030014 -0.021508 0.046495 0.007110 0.006172 0.012992 0.009106 -0.026906 -0.018285 -0.000226 0.018511 1.848185 2.031890 0.337701 0.174893 1.842293 0.323810 1.670371 0.000426 37 H 15.660945 9.785224 3.846561 0.112175 0.956688 0.67289609E+01 0.64199257E+02 1.688268 1.582208 -1.082508 2.369955 0.995834 3.659746 10.596644 0.460165 1.395117 -0.683676 0.042724 0.000302 0.004233 0.042934 -0.002069 0.002222 0.010080 0.023263 -0.027753 -0.018536 0.002014 0.016522 1.747700 2.282512 0.047705 0.225380 1.438858 0.091780 1.521730 0.000319 38 H 4.431305 8.334484 2.583222 0.106328 0.968333 0.68691605E+01 0.65567492E+02 1.673405 1.574537 -0.955586 2.421093 0.997361 3.609346 10.294300 0.474120 1.353422 -0.692119 0.016692 0.019362 0.022773 0.034236 -0.000720 0.001956 0.015064 0.011083 -0.008623 -0.018703 0.006937 0.011765 1.738850 1.622849 0.206786 0.318804 1.697248 0.440945 1.896454 0.000020 39 H 15.318348 10.686684 7.804594 0.116923 1.248554 0.93244908E+01 0.94014517E+02 1.841948 1.737152 -0.974815 2.421004 0.998229 3.382139 9.237664 0.500558 1.213617 -0.726799 -0.027782 -0.021295 0.029666 0.045884 0.005998 -0.007058 -0.012870 0.017756 0.000074 -0.018080 -0.000185 0.018265 1.848301 2.032019 0.174821 -0.337617 1.670493 -0.323742 1.842390 0.000423 40 H 18.775443 11.924175 6.370009 0.112756 0.953350 0.67016258E+01 0.63886081E+02 1.686021 1.580340 -1.087183 2.368988 0.995771 3.654382 10.583624 0.459756 1.397502 -0.683249 0.042403 0.004220 -0.000455 0.042615 0.002266 0.002159 -0.010276 0.025146 -0.021031 -0.018648 0.002288 0.016360 1.745270 2.278530 0.224866 -0.047549 1.519997 -0.091548 1.437282 0.000319 41 H 7.545801 10.660836 7.820749 0.105635 0.970709 0.68845282E+01 0.65692171E+02 1.669692 1.571268 -0.932856 2.429311 0.997687 3.604192 10.247920 0.477319 1.344799 -0.693846 0.016828 0.022804 -0.019505 0.034404 0.002184 0.000509 -0.015188 0.009659 -0.012319 -0.018782 0.006724 0.012058 1.734843 1.619221 0.317621 -0.206011 1.891906 -0.439336 1.693402 0.000020 42 H 9.089350 13.546164 0.273023 0.116573 1.252636 0.93652453E+01 0.94570017E+02 1.850174 1.744315 -0.990108 2.415286 0.998101 3.385768 9.267958 0.497863 1.218322 -0.725777 -0.027899 0.021124 -0.029728 0.045916 -0.006024 0.007019 -0.012856 0.017697 -0.000212 -0.018048 -0.000186 0.018234 1.856687 2.041739 -0.176131 0.340109 1.677517 -0.326235 1.850804 0.000422 43 H 12.546445 12.308672 1.707608 0.111855 0.956720 0.67281221E+01 0.64172294E+02 1.686539 1.580788 -1.076901 2.372440 0.995946 3.656028 10.575183 0.461071 1.392786 -0.684143 0.042819 -0.004325 0.000609 0.043041 -0.002200 -0.002133 -0.010026 0.025387 -0.021253 -0.018467 0.001960 0.016507 1.745829 2.279348 -0.224887 0.047568 1.520436 -0.091658 1.437701 0.000319 44 H 13.774804 13.572012 0.256868 0.104311 0.976297 0.69328016E+01 0.66265408E+02 1.675410 1.576191 -0.934195 2.427528 0.997632 3.616291 10.289524 0.476856 1.343818 -0.694005 0.016973 -0.023147 0.019818 0.034881 -0.002170 -0.000514 -0.015218 0.009605 -0.012360 -0.018801 0.006711 0.012090 1.741057 1.624793 -0.319632 0.207379 1.899023 -0.441996 1.699354 0.000020 45 H 12.712133 13.546160 7.804594 0.114852 1.252079 0.93530394E+01 0.94336218E+02 1.841755 1.736917 -0.960799 2.425352 0.998327 3.388775 9.245203 0.502046 1.209585 -0.727699 0.028254 0.021508 0.030016 0.046495 0.006172 0.007112 0.012993 0.018008 -0.000205 -0.018286 -0.000226 0.018512 1.848132 2.031827 0.174881 0.337682 1.670327 0.323793 1.842240 0.000425 46 H 9.255039 12.308670 6.370009 0.112176 0.956676 0.67288488E+01 0.64197902E+02 1.688254 1.582195 -1.082494 2.369965 0.995834 3.659706 10.596495 0.460167 1.395117 -0.683677 -0.042723 -0.004234 -0.000304 0.042933 0.002222 -0.002069 0.010080 0.025508 -0.021016 -0.018536 0.002014 0.016522 1.747684 2.282490 0.225378 0.047704 1.521717 0.091779 1.438846 0.000320 47 H 20.484679 13.572009 7.820749 0.106325 0.968341 0.68692347E+01 0.65568372E+02 1.673413 1.574545 -0.955589 2.421090 0.997361 3.609367 10.294371 0.474119 1.353421 -0.692120 -0.016691 -0.022773 -0.019362 0.034236 0.001956 -0.000720 0.015064 0.009853 -0.012312 -0.018703 0.006937 0.011766 1.738860 1.622858 0.318806 0.206788 1.896464 0.440949 1.697258 0.000020 48 H 6.483138 10.686687 0.273023 0.116761 1.251793 0.93558639E+01 0.94432550E+02 1.847405 1.741891 -0.983535 2.417623 0.998146 3.385085 9.257886 0.498975 1.216156 -0.726247 0.027874 -0.021105 -0.029608 0.045815 -0.006037 -0.007076 0.012875 0.017686 -0.000143 -0.018061 -0.000233 0.018295 1.853867 2.038528 -0.175717 -0.339314 1.675141 0.325406 1.847932 0.000424 49 H 15.484041 11.924177 1.707608 0.111532 0.957022 0.67301589E+01 0.64186651E+02 1.685804 1.580203 -1.070840 2.374728 0.995996 3.655080 10.566684 0.461588 1.391335 -0.684427 -0.043089 0.004394 0.000593 0.043317 -0.002250 0.002180 0.010277 0.025331 -0.021058 -0.018701 0.002244 0.016457 1.745022 2.277909 -0.224791 -0.047511 1.519937 0.091547 1.437218 0.000319 50 H 14.255684 10.660839 0.256868 0.105181 0.971362 0.68890243E+01 0.65733919E+02 1.669203 1.570824 -0.929950 2.430391 0.997726 3.603404 10.239542 0.477910 1.343163 -0.694183 -0.016960 0.022923 0.019925 0.034787 -0.002141 0.000561 0.015115 0.009603 -0.012952 -0.018756 0.006816 0.011939 1.734315 1.618748 -0.317521 -0.205931 1.891343 0.439145 1.692853 0.000020 51 H 15.826634 15.882209 2.609070 0.116585 1.252594 0.93648422E+01 0.94564816E+02 1.850124 1.744270 -0.990082 2.415304 0.998102 3.385695 9.267667 0.497873 1.218311 -0.725780 0.027900 0.029728 -0.021125 0.045917 0.007019 -0.006024 -0.012855 0.008954 -0.026437 -0.018046 -0.000187 0.018234 1.856637 2.041682 0.340099 -0.176127 1.850754 -0.326222 1.677474 0.000421 52 H 12.369539 14.447624 3.846561 0.111864 0.956693 0.67278889E+01 0.64169551E+02 1.686513 1.580765 -1.076909 2.372444 0.995946 3.655964 10.574975 0.461072 1.392794 -0.684142 -0.042822 -0.000610 0.004324 0.043044 -0.002133 -0.002201 -0.010026 0.023322 -0.027454 -0.018467 0.001960 0.016508 1.745801 2.279308 0.047567 -0.224880 1.437681 -0.091655 1.520414 0.000319 53 H 11.141180 15.898365 2.583222 0.104313 0.976289 0.69327280E+01 0.66264531E+02 1.675401 1.576184 -0.934192 2.427532 0.997633 3.616270 10.289452 0.476857 1.343819 -0.694004 -0.016975 -0.019819 0.023147 0.034881 -0.000514 -0.002170 -0.015218 0.010983 -0.008228 -0.018802 0.006711 0.012090 1.741048 1.624784 0.207378 -0.319629 1.699346 -0.441993 1.899012 0.000020 54 H 9.597636 8.350638 5.468547 0.116911 1.248585 0.93247945E+01 0.94018415E+02 1.841986 1.737186 -0.974836 2.420991 0.998229 3.382193 9.237875 0.500551 1.213625 -0.726797 0.027782 -0.029665 0.021293 0.045883 -0.007057 0.005998 -0.012871 0.008842 -0.026673 -0.018081 -0.000184 0.018265 1.848339 2.032063 -0.337626 0.174825 1.842427 -0.323752 1.670525 0.000423 55 H 6.140541 9.785223 4.231056 0.112746 0.953377 0.67018595E+01 0.63888842E+02 1.686048 1.580365 -1.087180 2.368982 0.995771 3.654451 10.583855 0.459754 1.397496 -0.683250 -0.042401 0.000454 -0.004221 0.042613 0.002159 0.002265 -0.010276 0.023087 -0.027204 -0.018648 0.002288 0.016360 1.745299 2.278571 -0.047550 0.224872 1.437304 -0.091552 1.520021 0.000319 56 H 17.370183 8.334483 5.494395 0.105633 0.970716 0.68845916E+01 0.65692929E+02 1.669700 1.571275 -0.932859 2.429308 0.997687 3.604212 10.247990 0.477319 1.344799 -0.693846 -0.016827 0.019504 -0.022805 0.034404 0.000509 0.002184 -0.015188 0.010989 -0.008329 -0.018781 0.006723 0.012058 1.734851 1.619229 -0.206012 0.317623 1.693411 -0.439339 1.891914 0.000020 57 H 11.227138 15.394319 8.838529 0.117833 1.165719 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0.75142335E+02 1.622622 1.554174 -0.702013 2.544790 0.999872 3.123265 8.106594 0.553554 1.154904 -0.741623 0.041002 -0.001001 0.001345 0.041036 -0.000746 0.000537 0.011757 0.020115 -0.020242 -0.018498 0.005039 0.013459 1.626410 2.132603 -0.067370 0.067304 1.373330 0.067093 1.373297 -0.000054 69 H 16.803335 15.394316 15.394322 0.117889 1.162581 0.98891529E+01 0.10310666E+03 1.846509 1.847600 -1.428089 2.174176 0.993438 4.100638 12.111622 0.453827 1.294458 -0.701840 -0.003530 0.028760 0.028759 0.040825 -0.014101 -0.014100 -0.005792 -0.010981 0.010982 -0.024836 0.009452 0.015383 1.836633 1.798675 -0.172139 -0.172139 1.855613 -0.117913 1.855612 -0.000045 70 H 21.202255 14.975895 14.975902 0.111811 1.077245 0.78418035E+01 0.75120430E+02 1.621934 1.553609 -0.703158 2.544137 0.999872 3.123417 8.103971 0.553944 1.154246 -0.741798 0.041137 -0.001296 -0.001297 0.041178 -0.000693 -0.000693 -0.011905 0.020489 -0.020491 -0.018764 0.005075 0.013689 1.625695 2.131448 -0.067281 -0.067281 1.372819 -0.067054 1.372818 -0.000055 71 H 16.803342 8.838525 8.838529 0.118917 1.160687 0.98676675E+01 0.10282177E+03 1.844157 1.845314 -1.420675 2.177589 0.993438 4.094909 12.089219 0.454232 1.294069 -0.701927 -0.003004 -0.028650 -0.028647 0.040626 0.014118 0.014118 -0.005648 -0.010744 0.010745 -0.024743 0.009230 0.015513 1.834297 1.796342 0.171703 0.171701 1.853274 -0.117682 1.853274 -0.000045 72 H 8.744261 9.256945 9.256949 0.111726 1.078548 0.78525263E+01 0.75238562E+02 1.621825 1.553500 -0.704085 2.543135 0.999873 3.126998 8.110470 0.554665 1.152509 -0.742179 0.041473 0.001083 0.001085 0.041501 0.000747 0.000748 -0.011809 0.020340 -0.020340 -0.018624 0.005029 0.013595 1.625595 2.131118 0.067257 0.067257 1.372833 -0.067077 1.372833 -0.000055 73 C 5.834076 0.796448 11.100261 -0.058201 30.900267 0.39165666E+03 0.90226937E+04 8.630099 6.656718 0.131534 2.017639 0.999722 29.024490 84.173416 0.626656 0.424274 -1.053131 -0.002558 0.028684 0.029045 0.040901 -0.029457 -0.018801 0.010267 -0.018941 0.053386 -0.041409 0.001527 0.039882 9.965019 11.890377 1.840766 1.599116 10.315514 4.254710 7.689166 0.012002 74 C 4.456221 0.555735 11.017870 -0.037061 43.292527 0.45595614E+03 0.10816147E+05 10.811820 7.127905 -0.028380 1.980562 0.999545 28.300701 80.947137 0.617909 0.417861 -1.066403 0.007461 -0.013887 -0.010607 0.019001 -0.002509 -0.007262 0.041820 0.014084 -0.061478 -0.052375 0.015457 0.036918 14.906397 13.646302 6.174718 5.468813 16.427893 9.835427 14.644996 0.007605 75 C 16.392230 1.573515 11.777166 -0.073170 32.632242 0.42069873E+03 0.98930670E+04 9.088970 6.977161 0.026256 1.979781 0.999524 29.727763 87.868815 0.600245 0.433928 -1.044424 0.031142 0.019327 0.022362 0.042935 0.007152 0.007602 -0.025225 0.076257 0.007196 -0.052259 0.013676 0.038583 10.861394 12.851006 1.891657 0.269383 10.753157 4.685981 8.980019 0.011192 76 C 22.334690 15.904824 10.040478 0.136746 37.328485 0.44542638E+03 0.10539932E+05 9.989705 7.206238 -0.271595 1.920843 0.999219 27.156041 78.426074 0.592068 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0.45570997E+03 0.10808451E+05 10.807533 7.125709 -0.028804 1.980544 0.999559 28.289249 80.897740 0.618062 0.417829 -1.066463 0.007196 0.014049 0.010751 0.019098 0.002231 0.007127 0.042299 0.014616 -0.061711 -0.052971 0.015933 0.037037 14.899700 13.637129 -6.170926 -5.465445 16.422708 9.832041 14.639262 0.007616 80 C 10.163227 6.504092 12.455685 -0.072812 32.555353 0.41953234E+03 0.98569828E+04 9.066672 6.960646 0.031612 1.981787 0.999544 29.685410 87.652543 0.601953 0.433077 -1.045129 0.032003 -0.020895 -0.022864 0.044537 -0.007024 -0.007743 -0.025040 0.073813 0.010110 -0.051355 0.014324 0.037031 10.833058 12.822444 -1.884935 -0.267390 10.722318 4.670053 8.954412 0.011196 81 C 9.876691 8.328017 14.192373 0.135778 37.344009 0.44566852E+03 0.10547010E+05 9.991555 7.207779 -0.274448 1.919902 0.999203 27.165601 78.456651 0.592061 0.437142 -1.050941 0.004739 0.003120 0.010074 0.011562 -0.011773 0.000085 0.008960 -0.024211 -0.001682 -0.017406 -0.003062 0.020469 12.957817 11.588688 -2.754047 -2.392881 13.710147 8.273312 13.574616 -0.000864 82 C 20.943133 8.374867 14.161678 -0.174379 32.810298 0.48007240E+03 0.11617403E+05 9.036276 7.425281 -0.012192 1.965067 0.998764 30.584914 90.411404 0.587697 0.430676 -1.050957 -0.003051 0.015754 0.025622 0.030233 0.014809 0.016629 0.019390 -0.025021 0.026296 -0.026137 -0.010881 0.037018 10.124850 10.652180 -1.431723 -0.502426 9.616677 4.724554 10.105693 0.002745 83 C 8.948575 5.054969 8.874070 -0.058816 30.926463 0.39207929E+03 0.90350783E+04 8.637404 6.662562 0.124288 2.015395 0.999700 29.035333 84.223676 0.626049 0.424561 -1.052928 -0.003154 -0.029561 0.028699 0.041321 0.019075 -0.029459 -0.010053 -0.035686 0.001225 -0.041362 0.001495 0.039868 9.974342 11.899777 -1.604213 1.847300 7.696841 -4.259609 10.326407 0.012009 84 C 7.570720 5.137361 8.633357 -0.036716 43.330472 0.45626735E+03 0.10826056E+05 10.820503 7.132099 -0.031460 1.979425 0.999548 28.310738 81.001925 0.617460 0.418068 -1.066205 0.007289 0.011325 -0.014792 0.020005 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12.987507 7.902523 -0.218558 -0.218530 15.530012 -8.931402 15.529985 0.003739 166 C 20.269151 14.993666 14.993673 -0.028651 28.313839 0.38728635E+03 0.88436623E+04 8.077184 6.584611 0.266962 2.078845 0.999754 27.648761 78.277569 0.638920 0.419816 -1.062286 -0.028059 0.000486 0.000485 0.028067 0.002677 0.002674 0.008364 0.023869 -0.023879 -0.016321 -0.000467 0.016788 8.992723 9.031880 -0.414834 -0.414832 8.973154 -4.377713 8.973136 -0.001897 167 C 17.382638 9.352261 9.352265 -0.330274 40.015162 0.59051164E+03 0.15055953E+05 10.357768 8.152755 -0.236316 1.857759 0.998551 34.378154 104.467410 0.569134 0.422096 -1.055778 0.038696 0.034840 0.034851 0.062656 0.014584 0.014570 -0.030152 -0.018490 0.018515 -0.039582 0.003264 0.036318 13.000025 7.907205 0.217849 0.217772 15.546443 -8.943798 15.546426 0.003732 168 C 7.811157 9.239174 9.239178 -0.028786 28.337800 0.38767593E+03 0.88559162E+04 8.085715 6.591360 0.266501 2.078218 0.999763 27.665835 78.373493 0.638012 0.420255 -1.061873 -0.027803 -0.000078 -0.000079 0.027803 -0.002337 -0.002333 0.008178 0.023046 -0.023047 -0.015860 -0.000205 0.016065 9.002142 9.042559 0.415512 0.415502 8.981936 -4.381550 8.981931 -0.001927 169 N 6.095693 1.870771 11.845018 -0.158558 38.164618 0.47617994E+03 0.11266108E+05 9.476692 6.997041 0.199869 2.078038 0.999601 27.666674 75.622440 0.671451 0.385557 -1.102849 -0.148004 -0.036003 -0.019670 0.153584 -0.016076 -0.043377 0.023399 -0.002632 -0.060825 -0.053100 -0.003161 0.056262 12.043431 16.118304 4.828204 2.829445 11.719433 4.337097 8.292557 0.042651 170 N 17.361462 2.348966 12.277978 -0.179822 37.461207 0.49696965E+03 0.11898266E+05 9.352430 7.166667 0.207597 2.071588 0.999707 28.233835 77.930802 0.660110 0.387557 -1.100127 0.043834 -0.128477 -0.086372 0.160897 -0.007118 -0.013497 0.012949 0.081365 -0.128868 -0.049487 -0.015291 0.064778 11.384555 12.452503 2.494669 1.020034 12.608104 5.344596 9.093058 0.046664 171 N 12.324690 6.206836 12.387833 -0.158158 38.113544 0.47551283E+03 0.11246052E+05 9.467338 6.991293 0.202569 2.079176 0.999607 27.647720 75.549034 0.671868 0.385464 -1.102948 -0.147754 0.036164 0.020481 0.153488 0.016334 0.043013 0.023706 -0.003136 -0.061625 -0.053024 -0.003308 0.056332 12.029863 16.098979 -4.820567 -2.824690 11.706476 4.331142 8.284134 0.042596 172 N 11.132460 5.728641 11.954873 -0.181620 37.575977 0.49874050E+03 0.11952336E+05 9.373941 7.181539 0.202161 2.069185 0.999708 28.285897 78.135088 0.659077 0.387786 -1.099869 0.045332 0.128545 0.085697 0.161005 0.007842 0.013328 0.012591 0.080243 -0.128497 -0.049000 -0.015282 0.064282 11.412482 12.482088 -2.502804 -1.023839 12.640762 5.360289 9.114596 0.046687 173 N 9.210192 4.310212 9.948393 -0.158528 38.125394 0.47564641E+03 0.11250060E+05 9.469515 6.992319 0.201915 2.078997 0.999576 27.652872 75.567238 0.671809 0.385469 -1.102939 -0.147509 0.020575 -0.036629 0.153375 0.042974 -0.016140 -0.023703 0.028281 0.037125 -0.053076 -0.002976 0.056053 12.033792 16.104032 -2.826822 4.824601 8.286426 -4.333199 11.710917 0.042655 174 N 8.017962 3.877252 10.426588 -0.180508 37.529685 0.49800249E+03 0.11929923E+05 9.365762 7.175571 0.206625 2.070636 0.999689 28.264444 78.053748 0.659458 0.387715 -1.099947 0.045311 0.085689 -0.128494 0.160955 0.013898 -0.007845 -0.012625 0.104117 -0.056380 -0.048981 -0.015380 0.064361 11.402733 12.469035 -1.023232 2.500845 9.108235 -5.356383 12.630929 0.046654 175 N 15.439190 3.767394 14.284458 -0.159301 38.204948 0.47671446E+03 0.11282698E+05 9.485607 7.002503 0.194807 2.076306 0.999572 27.683653 75.699157 0.670922 0.385727 -1.102652 -0.147318 -0.019778 0.035798 0.152890 -0.042944 0.016070 -0.023307 0.028507 0.034799 -0.052643 -0.003197 0.055840 12.056222 16.135021 2.833869 -4.834819 8.301082 -4.343026 11.732562 0.042600 176 N 14.246960 4.200355 13.806263 -0.180707 37.501652 0.49760893E+03 0.11917448E+05 9.358372 7.170683 0.207967 2.071254 0.999676 28.255482 78.004258 0.660004 0.387493 -1.100168 0.045028 -0.085481 0.128279 0.160593 -0.013564 0.007629 -0.011973 0.104686 -0.055524 -0.048841 -0.015494 0.064335 11.392196 12.461283 1.021113 -2.496566 9.098480 -5.348501 12.616825 0.046615 177 N 12.591294 3.767396 9.948393 -0.158160 38.113648 0.47551427E+03 0.11246095E+05 9.467351 6.991302 0.202557 2.079172 0.999607 27.647774 75.549201 0.671868 0.385464 -1.102948 0.147755 -0.020481 -0.036164 0.153489 0.043012 0.016332 0.023706 0.029243 0.035520 -0.053023 -0.003306 0.056329 12.029886 16.099037 -2.824706 -4.820598 8.284135 4.331135 11.706487 0.042603 178 N 13.783524 4.200356 10.426588 -0.181618 37.575882 0.49873931E+03 0.11952301E+05 9.373926 7.181532 0.202159 2.069185 0.999708 28.285857 78.134971 0.659077 0.387786 -1.099869 -0.045331 -0.085696 -0.128545 0.161005 0.013329 0.007843 0.012591 0.104370 -0.056119 -0.048999 -0.015284 0.064283 11.412460 12.482062 -1.023840 -2.502806 9.114575 5.360273 12.640744 0.046680 179 N 18.820291 4.310210 14.284458 -0.158556 38.164476 0.47617791E+03 0.11266048E+05 9.476669 6.997027 0.199878 2.078042 0.999601 27.666607 75.622196 0.671452 0.385557 -1.102849 0.148003 0.019670 0.036003 0.153584 -0.043378 -0.016077 0.023400 0.029098 0.034358 -0.053101 -0.003162 0.056264 12.043397 16.118232 2.829422 4.828173 8.292539 4.337095 11.719420 0.042651 180 N 7.554522 3.877250 13.806263 -0.179825 37.461365 0.49697175E+03 0.11898329E+05 9.352456 7.166681 0.207598 2.071587 0.999707 28.233906 77.931049 0.660110 0.387557 -1.100127 -0.043834 0.086372 0.128477 0.160897 -0.013497 -0.007118 0.012949 0.105116 -0.057614 -0.049487 -0.015291 0.064778 11.384591 12.452539 1.020035 2.494673 9.093085 5.344618 12.608149 0.046664 181 N 9.476794 1.870771 12.387833 -0.159306 38.205205 0.47671857E+03 0.11282816E+05 9.485632 7.002521 0.194796 2.076299 0.999572 27.683797 75.699542 0.670923 0.385725 -1.102653 0.147319 -0.035796 0.019782 0.152891 0.016070 -0.042945 -0.023307 -0.003145 -0.060163 -0.052644 -0.003196 0.055840 12.056256 16.135095 -4.834844 2.833878 11.732582 -4.343022 8.301090 0.042599 182 N 10.669024 2.348966 11.954873 -0.180711 37.501821 0.49761166E+03 0.11917528E+05 9.358390 7.170696 0.207957 2.071249 0.999676 28.255585 78.004552 0.660005 0.387493 -1.100169 -0.045027 -0.128278 0.085485 0.160594 0.007630 -0.013564 -0.011973 0.080105 -0.129272 -0.048843 -0.015493 0.064336 11.392221 12.461321 -2.496583 1.021119 12.616856 -5.348505 9.098486 0.046621 183 N 15.705792 6.206836 11.845018 -0.158521 38.125172 0.47564301E+03 0.11249964E+05 9.469499 6.992307 0.201927 2.079004 0.999576 27.652737 75.566913 0.671808 0.385471 -1.102937 0.147507 0.036630 -0.020572 0.153373 -0.016141 0.042974 -0.023702 -0.004422 -0.060982 -0.053075 -0.002977 0.056052 12.033768 16.103973 4.824580 -2.826810 11.710911 -4.333204 8.286420 0.042649 184 N 16.898022 5.728641 12.277978 -0.180504 37.529459 0.49799890E+03 0.11929816E+05 9.365733 7.175550 0.206638 2.070642 0.999689 28.264313 78.053328 0.659458 0.387716 -1.099947 -0.045312 0.128495 -0.085686 0.160954 -0.007844 0.013896 -0.012625 0.080248 -0.127984 -0.048981 -0.015379 0.064360 11.402694 12.468989 2.500827 -1.023222 12.630889 -5.356366 9.108205 0.046655 185 N 18.820291 14.284456 4.310216 -0.158569 38.165138 0.47618764E+03 0.11266334E+05 9.476758 6.997085 0.199879 2.078036 0.999601 27.666953 75.623306 0.671451 0.385556 -1.102850 0.148006 0.036007 0.019666 0.153587 -0.016073 -0.043377 0.023400 -0.002630 -0.060828 -0.053102 -0.003159 0.056260 12.043519 16.118410 4.828258 2.829476 11.719528 4.337140 8.292619 0.042657 186 N 7.554522 13.806261 3.877256 -0.179831 37.461646 0.49697653E+03 0.11898471E+05 9.352488 7.166707 0.207604 2.071585 0.999707 28.234080 77.931588 0.660110 0.387556 -1.100128 -0.043835 0.128483 0.086369 0.160901 -0.007119 -0.013498 0.012950 0.081363 -0.128867 -0.049487 -0.015290 0.064778 11.384632 12.452565 2.494695 1.020048 12.608208 5.344648 9.093123 0.046667 187 N 12.591294 9.948391 3.767401 -0.158161 38.113496 0.47551462E+03 0.11246093E+05 9.467282 6.991278 0.202573 2.079173 0.999607 27.647817 75.549029 0.671874 0.385461 -1.102951 0.147757 -0.036167 -0.020485 0.153492 0.016336 0.043014 0.023703 -0.003128 -0.061622 -0.053022 -0.003311 0.056332 12.029754 16.098916 -4.820515 -2.824647 11.706308 4.331032 8.284038 0.042603 188 N 13.783524 10.426586 4.200361 -0.181645 37.577127 0.49875950E+03 0.11952899E+05 9.374097 7.181655 0.202160 2.069174 0.999708 28.286511 78.136997 0.659075 0.387783 -1.099871 -0.045332 -0.128550 -0.085703 0.161013 0.007842 0.013328 0.012591 0.080235 -0.128501 -0.049000 -0.015278 0.064279 11.412671 12.482314 -2.502876 -1.023875 12.640968 5.360373 9.114730 0.046707 189 N 15.705792 11.845015 6.206841 -0.158553 38.126649 0.47566584E+03 0.11250626E+05 9.469673 6.992431 0.201914 2.078983 0.999576 27.653542 75.569243 0.671809 0.385466 -1.102942 0.147516 -0.020575 0.036634 0.153383 0.042972 -0.016136 -0.023702 0.028278 0.037126 -0.053075 -0.002973 0.056048 12.033996 16.104363 -2.826890 4.824722 8.286541 -4.333254 11.711083 0.042672 190 N 16.898022 12.277975 5.728646 -0.180511 37.529982 0.49800862E+03 0.11930104E+05 9.365791 7.175604 0.206620 2.070629 0.999689 28.264667 78.054430 0.659458 0.387714 -1.099948 -0.045309 -0.085691 0.128499 0.160959 0.013900 -0.007852 -0.012623 0.104113 -0.056384 -0.048978 -0.015384 0.064362 11.402748 12.469042 -1.023228 2.500840 9.108252 -5.356383 12.630950 0.046657 191 N 9.476794 12.387833 1.870776 -0.159306 38.204962 0.47671564E+03 0.11282728E+05 9.485590 7.002500 0.194815 2.076307 0.999572 27.683707 75.699198 0.670924 0.385725 -1.102653 0.147319 0.019778 -0.035800 0.152891 -0.042946 0.016070 -0.023307 0.028510 0.034795 -0.052644 -0.003197 0.055841 12.056185 16.134993 2.833855 -4.834806 8.301050 -4.342989 11.732511 0.042603 192 N 10.669024 11.954872 2.348971 -0.180721 37.502209 0.49761783E+03 0.11917712E+05 9.358444 7.170733 0.207972 2.071250 0.999677 28.255790 78.005208 0.660004 0.387492 -1.100170 -0.045031 0.085480 -0.128283 0.160596 -0.013564 0.007626 -0.011975 0.104684 -0.055512 -0.048843 -0.015488 0.064331 11.392287 12.461393 1.021141 -2.496615 9.098540 -5.348541 12.616929 0.046626 193 N 12.324690 12.387831 6.206841 -0.158186 38.114828 0.47553277E+03 0.11246633E+05 9.467495 6.991407 0.202558 2.079159 0.999607 27.648411 75.551080 0.671868 0.385461 -1.102951 -0.147762 0.020482 0.036168 0.153497 0.043010 0.016329 0.023705 0.029240 0.035521 -0.053021 -0.003304 0.056325 12.030070 16.099374 -2.824769 -4.820715 8.284222 4.331160 11.706613 0.042621 194 N 11.132460 11.954871 5.728646 -0.181622 37.576048 0.49874372E+03 0.11952429E+05 9.373929 7.181552 0.202158 2.069181 0.999708 28.286023 78.135414 0.659078 0.387784 -1.099870 0.045329 0.085699 0.128549 0.161009 0.013331 0.007850 0.012589 0.104366 -0.056121 -0.048996 -0.015287 0.064284 11.412436 12.482052 -1.023834 -2.502796 9.114550 5.360235 12.640707 0.046687 195 N 6.095693 11.845017 1.870776 -0.158560 38.164572 0.47618009E+03 0.11266108E+05 9.476667 6.997032 0.199881 2.078041 0.999601 27.666698 75.622382 0.671453 0.385556 -1.102850 -0.148004 -0.019668 -0.036006 0.153586 -0.043379 -0.016076 0.023400 0.029101 0.034353 -0.053102 -0.003162 0.056264 12.043383 16.118202 2.829415 4.828165 8.292537 4.337089 11.719412 0.042654 196 N 17.361462 12.277977 2.348971 -0.179839 37.462119 0.49698343E+03 0.11898677E+05 9.352559 7.166750 0.207610 2.071583 0.999707 28.234308 77.932346 0.660109 0.387555 -1.100129 0.043837 -0.086370 -0.128483 0.160902 -0.013498 -0.007115 0.012951 0.105111 -0.057607 -0.049487 -0.015287 0.064774 11.384730 12.452675 1.020065 2.494728 9.093194 5.344702 12.608323 0.046670 197 N 15.439190 14.284456 3.767401 -0.159308 38.205303 0.47672183E+03 0.11282905E+05 9.485614 7.002525 0.194812 2.076300 0.999572 27.683929 75.699772 0.670926 0.385723 -1.102655 -0.147322 0.035801 -0.019784 0.152895 0.016072 -0.042947 -0.023303 -0.003137 -0.060161 -0.052642 -0.003199 0.055842 12.056207 16.135068 -4.834812 2.833852 11.732503 -4.342966 8.301050 0.042601 198 N 14.246960 13.806261 4.200361 -0.180736 37.503046 0.49763138E+03 0.11918113E+05 9.358561 7.170817 0.207963 2.071240 0.999677 28.256227 78.006577 0.660002 0.387490 -1.100171 0.045028 0.128285 -0.085490 0.160602 0.007629 -0.013564 -0.011973 0.080095 -0.129276 -0.048843 -0.015489 0.064332 11.392436 12.461561 -2.496647 1.021150 12.617099 -5.348616 9.098648 0.046641 199 N 9.210192 9.948391 4.310216 -0.158533 38.125538 0.47564914E+03 0.11250139E+05 9.469526 6.992333 0.201925 2.078998 0.999576 27.652976 75.567532 0.671810 0.385468 -1.102939 -0.147509 -0.036632 0.020570 0.153375 -0.016137 0.042974 -0.023705 -0.004420 -0.060984 -0.053077 -0.002974 0.056051 12.033794 16.104044 4.824614 -2.826824 11.710914 -4.333191 8.286424 0.042659 200 N 8.017962 10.426586 3.877256 -0.180512 37.529789 0.49800455E+03 0.11929983E+05 9.365773 7.175582 0.206634 2.070637 0.999689 28.264514 78.053951 0.659458 0.387715 -1.099948 0.045312 -0.128499 0.085684 0.160957 -0.007844 0.013898 -0.012626 0.080247 -0.127984 -0.048982 -0.015379 0.064360 11.402740 12.469031 2.500859 -1.023240 12.630950 -5.356388 9.108238 0.046658 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 23.999635 The total net atomic charge of the unit cell is -0.000005 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 190804 The rms potential error without charges in kcal/mol is= 5.19914 The rms potential error with partial charges in kcal/mol is= 0.39516 The RRMSE value at monopole order= 0.07600 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.38755 The RRMSE value at monopole order with cloud penetration is= 0.07454 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.53943 The RRMSE value at dipole order= 0.10375 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.53833 The RRMSE value at dipole order with cloud penetration= 0.10354 ****************************************************** 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.