154 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.291500 0.000000 0.000000 }, { 0.000000 15.073400 0.000000 }, { -2.271119 0.000000 17.672566 }] Co 3.165183 1.696662 5.944344 0.949239 Co 4.990757 9.233362 2.891939 0.949646 Co 3.855198 13.376738 11.728222 0.949255 Co 2.029624 5.840038 14.780627 0.949642 Co 3.510190 0.000000 8.836283 1.054645 Co 4.645750 7.536700 0.000000 1.063195 H -0.604360 12.958602 8.028647 0.155087 H 6.186650 13.267607 7.661057 0.148729 H 4.889847 7.636184 7.919077 0.144805 H 4.391219 9.081723 9.933749 0.140462 H 8.760301 5.421902 0.807636 0.155081 H 1.969291 5.730907 1.175226 0.148752 H 3.266093 0.099484 0.917206 0.144808 H 1.493602 1.545023 16.575100 0.140483 H 7.624741 2.114798 9.643919 0.155091 H 0.833731 1.805793 10.011509 0.148733 H 2.130534 7.437216 9.753489 0.144803 H 2.629162 5.991676 7.738817 0.140461 H -1.739920 9.651498 16.864930 0.155080 H 5.051090 9.342493 16.497340 0.148750 H 3.754288 14.973916 16.755360 0.144813 H 5.526779 13.528376 1.097466 0.140487 H 2.645988 10.852848 12.770196 0.296837 H 2.180108 9.589697 12.245321 0.294745 H 4.046928 9.291244 14.044388 0.153887 H 3.914834 8.600882 12.642954 0.147896 H 4.503998 10.049436 12.750756 0.160516 H 2.035614 9.760026 14.859093 0.166091 H 1.080669 10.712665 14.062061 0.158275 H 0.989941 9.161613 13.857059 0.157499 H 3.238834 3.316148 13.738653 0.296870 H 3.704714 2.052997 14.263528 0.294722 H 1.837893 1.754544 12.464461 0.153946 H 1.969988 1.064182 13.865895 0.147857 H 1.380823 2.512736 13.758093 0.160508 H 3.849207 2.223327 11.649756 0.166209 H 4.804153 3.175965 12.446788 0.158276 H 4.894881 1.624913 12.651790 0.157483 H 4.374393 4.220552 4.902370 0.296839 H 4.840273 5.483703 5.427245 0.294745 H 2.973453 5.782156 3.628178 0.153886 H 3.105547 6.472518 5.029612 0.147897 H 2.516383 5.023964 4.921810 0.160517 H 4.984767 5.313373 2.813473 0.166092 H 5.939712 4.360735 3.610505 0.158273 H 6.030440 5.911787 3.815507 0.157500 H 3.781547 11.757252 3.933913 0.296868 H 3.315667 13.020403 3.409038 0.294719 H 5.182488 13.318856 5.208105 0.153945 H 5.050393 14.009218 3.806671 0.147854 H 5.639558 12.560664 3.914473 0.160504 H 3.171174 12.850074 6.022810 0.166207 H 2.216228 11.897435 5.225778 0.158274 H 2.125500 13.448487 5.020776 0.157479 C -0.425083 14.796049 7.139717 0.093774 C 8.268338 13.691169 7.636316 -0.199281 C 6.861500 13.869035 7.441918 -0.171486 C 6.709094 0.009044 6.878163 0.080162 C 5.535286 0.785324 6.461090 0.551687 C 0.999407 0.144705 7.095535 0.576845 C 4.346011 10.634284 8.615376 0.087455 C 4.816436 9.387714 6.885232 0.081928 C 4.763276 8.557169 7.927913 -0.191385 C 4.475517 9.369625 9.053656 -0.203647 C 4.034028 11.909493 9.322279 0.574187 C 5.017762 9.179701 5.434314 0.542749 C 8.581023 7.259349 1.696566 0.093982 C -0.112397 6.154469 1.199967 -0.199162 C 1.294441 6.332335 1.394365 -0.171423 C 1.446846 7.545744 1.958120 0.079776 C 2.620655 8.322024 2.375193 0.550925 C 7.156533 7.681405 1.740748 0.577759 C 3.809930 3.097584 0.220907 0.087691 C 3.339504 1.851014 1.951051 0.081822 C 3.392664 1.020469 0.908370 -0.191343 C 1.409304 1.832925 17.455193 -0.203709 C 1.850793 4.372793 17.186570 0.574165 C 3.138179 1.643001 3.401969 0.542844 C 7.445464 0.277351 10.532849 0.093778 C -1.247957 1.382231 10.036250 -0.199275 C 0.158881 1.204365 10.230648 -0.171480 C 0.311287 -0.009044 10.794403 0.080163 C 1.485095 14.288076 11.211476 0.551689 C 6.020974 14.928695 10.577031 0.576845 C 2.674370 4.439116 9.057190 0.087453 C 2.203945 5.685686 10.787334 0.081925 C 2.257105 6.516231 9.744653 -0.191391 C 2.544864 5.703775 8.618910 -0.203650 C 2.986353 3.163907 8.350287 0.574185 C 2.002619 5.893699 12.238252 0.542744 C -1.560642 7.814051 15.976000 0.093980 C 7.132778 8.918931 16.472599 -0.199167 C 5.725940 8.741065 16.278201 -0.171427 C 5.573535 7.527656 15.714446 0.079776 C 4.399726 6.751376 15.297373 0.550923 C -0.136152 7.391995 15.931818 0.577757 C 3.210451 11.975816 17.451659 0.087694 C 3.680877 13.222386 15.721515 0.081824 C 3.627717 14.052931 16.764196 -0.191337 C 5.611077 13.240475 0.217373 -0.203702 C 5.169588 10.700607 0.485996 0.574165 C 3.882202 13.430399 14.270597 0.542850 C 3.860926 9.435948 13.113044 -0.294423 C 1.583690 9.897194 14.023181 -0.294730 C 2.023895 1.899248 13.395805 -0.294463 C 4.301132 2.360494 12.485668 -0.294657 C 3.159455 5.637452 4.559522 -0.294422 C 5.436691 5.176206 3.649385 -0.294729 C 4.996486 13.174152 4.276761 -0.294463 C 2.719249 12.712906 5.186898 -0.294657 O 7.945358 0.595399 6.650187 -0.112481 O 5.598607 1.799764 5.794834 -0.517793 O 4.374223 0.286395 6.826912 -0.624474 O 1.302470 1.080763 6.356822 -0.534762 O 1.755927 14.565426 7.874895 -0.589730 O 4.549278 10.682519 7.272261 -0.103668 O 4.033549 12.967646 8.682532 -0.556321 O 3.825351 11.770818 10.562893 -0.577153 O 5.018561 10.188111 4.676161 -0.555119 O 5.136999 8.035630 4.983664 -0.566299 O 0.210583 8.132099 2.186096 -0.112322 O 2.557333 9.336464 3.041449 -0.518131 O 3.781718 7.823095 2.009371 -0.624352 O 6.853471 8.617463 2.479461 -0.535574 O 6.400013 7.028726 0.961388 -0.591463 O 3.606663 3.145819 1.564022 -0.103745 O 4.122392 5.430946 0.153751 -0.557327 O 2.059471 4.234118 15.945956 -0.578107 O 3.137379 2.651411 4.160122 -0.554993 O 3.018941 0.498930 3.852619 -0.565992 O -0.924977 14.478001 11.022379 -0.112476 O 1.421774 13.273636 11.877732 -0.517790 O 2.646158 14.787005 10.845654 -0.624474 O 5.717911 13.992637 11.315744 -0.534766 O 5.264454 0.507974 9.797671 -0.589723 O 2.471103 4.390881 10.400305 -0.103672 O 2.986832 2.105754 8.990034 -0.556328 O 3.195030 3.302582 7.109673 -0.577152 O 2.001820 4.885289 12.996405 -0.555121 O 1.883382 7.037770 12.688902 -0.566301 O 6.809798 6.941301 15.486470 -0.112324 O 4.463048 5.736936 14.631117 -0.518131 O 3.238663 7.250305 15.663195 -0.624352 O 0.166910 6.455937 15.193105 -0.535571 O 0.620368 8.044674 16.711178 -0.591466 O 3.413718 11.927581 16.108544 -0.103742 O 2.897989 9.642454 17.518815 -0.557324 O 4.960910 10.839282 1.726610 -0.578104 O 3.883002 12.421989 13.512444 -0.554991 O 4.001440 14.574470 13.819947 -0.565989 N 2.548077 9.980098 12.968129 -0.097927 N 3.336744 2.443398 13.540720 -0.097946 N 4.472304 5.093302 4.704437 -0.097927 N 3.683637 12.630002 4.131846 -0.097946 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Co 3.165183 1.696662 5.944344 0.949239 104.193764 0.22810522E+04 0.75231989E+05 16.837397 14.520316 0.571593 2.051309 0.997408 45.827255 121.783430 0.535785 0.346616 -1.201995 -0.023549 0.016402 -0.008223 0.029853 -0.067527 0.006363 -0.027141 0.034306 -0.025121 -0.070681 -0.008671 0.079352 19.870347 18.180008 -0.643711 -1.181030 14.897618 -0.678248 26.533415 2.802699 2 Co 4.990757 9.233362 2.891939 0.949646 104.087569 0.22781974E+04 0.75113951E+05 16.825937 14.510914 0.566279 2.050161 0.997401 45.793893 121.673501 0.535979 0.346601 -1.202014 0.025706 0.017649 0.006376 0.031827 0.069284 0.008753 0.031496 0.030168 -0.023477 -0.072994 -0.009831 0.082825 19.856227 18.170476 0.643295 -1.180633 14.887991 0.674110 26.510213 2.798212 3 Co 3.855198 13.376738 11.728222 0.949255 104.193156 0.22810355E+04 0.75231259E+05 16.837291 14.520231 0.571615 2.051317 0.997408 45.827110 121.782682 0.535789 0.346614 -1.201997 0.023546 -0.016402 0.008221 0.029850 -0.067534 0.006359 -0.027139 0.034290 -0.025114 -0.070686 -0.008667 0.079354 19.870209 18.179901 -0.643708 -1.181013 14.897548 -0.678260 26.533178 2.802715 4 Co 2.029624 5.840038 14.780627 0.949642 104.087942 0.22782056E+04 0.75114275E+05 16.825954 14.510917 0.566291 2.050164 0.997401 45.794018 121.673800 0.535980 0.346600 -1.202015 -0.025707 -0.017648 -0.006379 0.031828 0.069293 0.008749 0.031503 0.030177 -0.023483 -0.073006 -0.009829 0.082835 19.856266 18.170519 0.643290 -1.180647 14.887989 0.674084 26.510289 2.798207 5 Co 3.510190 0.000000 8.836283 1.054645 97.793020 0.18596162E+04 0.58500434E+05 17.216831 14.074693 0.705378 2.106865 0.997146 44.003877 115.629186 0.487399 0.399472 -1.155705 -0.000000 0.000000 -0.000001 0.000001 0.036624 -0.032702 0.136926 -0.016882 0.133313 -0.145586 -0.009760 0.155347 20.940906 24.332030 -1.998189 2.044910 18.360314 -1.693495 20.130375 2.852021 6 Co 4.645750 7.536700 0.000000 1.063195 97.425800 0.18511974E+04 0.58159234E+05 17.165298 14.036288 0.688886 2.104603 0.997078 43.801201 114.954383 0.488492 0.399101 -1.156178 -0.000000 0.000000 0.000001 0.000001 -0.071770 -0.070263 -0.122520 -0.022681 0.146001 -0.178455 0.033378 0.145078 20.874538 24.252509 1.989073 2.035621 18.303340 1.683525 20.067765 -2.845787 7 H -0.604360 12.958602 8.028647 0.155087 0.962961 0.68599402E+01 0.63747520E+02 1.525789 1.472146 -0.787947 2.534285 0.999835 2.935544 7.576772 0.556353 1.184711 -0.734738 0.015947 -0.030731 0.020675 0.040325 -0.002485 0.002767 -0.012674 -0.001770 -0.036253 -0.018501 0.003955 0.014547 1.523510 1.526693 -0.262122 0.145646 1.681728 -0.197907 1.362108 -0.000043 8 H 6.186650 13.267607 7.661057 0.148729 0.911572 0.61944172E+01 0.57815281E+02 1.631445 1.516058 -1.042921 2.404922 0.997711 3.428119 9.776812 0.471630 1.391434 -0.685000 -0.024298 -0.025508 0.012621 0.037421 -0.000834 0.004111 -0.009453 -0.006017 -0.022971 -0.013126 0.001017 0.012109 1.701156 1.996928 0.511243 -0.143097 1.707761 -0.103651 1.398780 -0.000026 9 H 4.889847 7.636184 7.919077 0.144805 1.147036 0.80272875E+01 0.78022471E+02 1.746916 1.614039 -0.918630 2.463944 0.998957 3.206405 8.620989 0.517803 1.216999 -0.725717 0.006704 -0.035585 0.003807 0.036411 -0.007445 -0.000802 -0.000257 -0.025733 0.009316 -0.016454 0.003141 0.013313 1.808067 1.369872 -0.054727 -0.033717 2.567941 -0.022603 1.486388 0.000070 10 H 4.391219 9.081723 9.933749 0.140462 1.029301 0.69962915E+01 0.66117083E+02 1.655812 1.526997 -0.891472 2.474267 0.999166 3.240816 8.769519 0.518586 1.249797 -0.716407 0.000601 -0.012873 0.033253 0.035663 -0.005209 -0.002077 -0.003625 -0.018265 0.029302 -0.015741 0.004168 0.011573 1.721915 1.280578 0.060880 -0.146707 1.528573 -0.296675 2.356595 0.000062 11 H 8.760301 5.421902 0.807636 0.155081 0.963132 0.68614871E+01 0.63766590E+02 1.526108 1.472424 -0.787758 2.534388 0.999836 2.935689 7.577853 0.556228 1.184891 -0.734697 -0.015927 -0.030735 -0.020661 0.040313 0.002465 0.002749 0.012667 -0.001777 -0.036283 -0.018501 0.003972 0.014529 1.523836 1.527007 0.262241 0.145711 1.682131 0.198005 1.362370 -0.000016 12 H 1.969291 5.730907 1.175226 0.148752 0.911528 0.61941625E+01 0.57812885E+02 1.631456 1.516078 -1.043255 2.404809 0.997706 3.428164 9.777257 0.471598 1.391528 -0.684982 0.024287 -0.025547 -0.012666 0.037456 0.000767 0.004084 0.009463 -0.005986 -0.022900 -0.013121 0.001050 0.012070 1.701159 1.996901 -0.511223 -0.143082 1.707777 0.103649 1.398798 0.000135 13 H 3.266093 0.099484 0.917206 0.144808 1.146978 0.80267446E+01 0.78016166E+02 1.746894 1.614014 -0.918504 2.464016 0.998958 3.206299 8.620752 0.517791 1.217044 -0.725707 -0.006699 -0.035590 -0.003813 0.036415 0.007443 -0.000801 0.000256 -0.025729 0.009297 -0.016448 0.003135 0.013313 1.808048 1.369853 0.054728 -0.033715 2.567932 0.022600 1.486358 0.000003 14 H 1.493602 1.545023 16.575100 0.140483 1.029396 0.69972008E+01 0.66128731E+02 1.655999 1.527161 -0.891846 2.474105 0.999163 3.241099 8.770880 0.518518 1.249904 -0.716382 -0.000603 -0.012873 -0.033253 0.035663 0.005203 -0.002074 0.003635 -0.018257 0.029317 -0.015737 0.004153 0.011584 1.722114 1.280705 -0.060889 -0.146728 1.528752 0.296722 2.356886 0.000111 15 H 7.624741 2.114798 9.643919 0.155091 0.962957 0.68599170E+01 0.63747314E+02 1.525793 1.472149 -0.787945 2.534288 0.999835 2.935535 7.576774 0.556349 1.184721 -0.734735 -0.015947 0.030731 -0.020675 0.040326 -0.002485 0.002767 -0.012674 -0.001770 -0.036253 -0.018501 0.003955 0.014547 1.523514 1.526697 -0.262124 0.145647 1.681733 -0.197908 1.362111 -0.000043 16 H 0.833731 1.805793 10.011509 0.148733 0.911564 0.61943477E+01 0.57814464E+02 1.631435 1.516049 -1.042913 2.404927 0.997711 3.428098 9.776735 0.471631 1.391433 -0.685000 0.024298 0.025508 -0.012622 0.037421 -0.000834 0.004111 -0.009453 -0.006018 -0.022971 -0.013126 0.001016 0.012109 1.701145 1.996913 0.511238 -0.143096 1.707750 -0.103650 1.398772 -0.000026 17 H 2.130534 7.437216 9.753489 0.144803 1.147043 0.80273501E+01 0.78023271E+02 1.746926 1.614048 -0.918630 2.463944 0.998957 3.206419 8.621051 0.517800 1.217004 -0.725715 -0.006704 0.035585 -0.003806 0.036410 -0.007445 -0.000802 -0.000257 -0.025734 0.009318 -0.016455 0.003142 0.013313 1.808078 1.369880 -0.054728 -0.033717 2.567958 -0.022604 1.486397 0.000071 18 H 2.629162 5.991676 7.738817 0.140461 1.029300 0.69962776E+01 0.66116790E+02 1.655797 1.526984 -0.891475 2.474264 0.999166 3.240809 8.769434 0.518595 1.249779 -0.716411 -0.000602 0.012873 -0.033252 0.035662 -0.005209 -0.002076 -0.003625 -0.018265 0.029302 -0.015741 0.004168 0.011573 1.721899 1.280568 0.060879 -0.146705 1.528558 -0.296670 2.356570 0.000061 19 H -1.739920 9.651498 16.864930 0.155080 0.963134 0.68614989E+01 0.63766693E+02 1.526106 1.472421 -0.787760 2.534386 0.999836 2.935694 7.577852 0.556230 1.184886 -0.734698 0.015927 0.030734 0.020660 0.040313 0.002465 0.002749 0.012667 -0.001777 -0.036283 -0.018501 0.003972 0.014529 1.523833 1.527004 0.262240 0.145710 1.682128 0.198004 1.362368 -0.000016 20 H 5.051090 9.342493 16.497340 0.148750 0.911535 0.61942208E+01 0.57813568E+02 1.631465 1.516085 -1.043262 2.404804 0.997706 3.428182 9.777322 0.471597 1.391528 -0.684982 -0.024287 0.025547 0.012666 0.037456 0.000767 0.004084 0.009463 -0.005986 -0.022901 -0.013121 0.001051 0.012070 1.701168 1.996913 -0.511227 -0.143083 1.707786 0.103650 1.398805 0.000135 21 H 3.754288 14.973916 16.755360 0.144813 1.146966 0.80266388E+01 0.78014850E+02 1.746879 1.614000 -0.918499 2.464019 0.998958 3.206277 8.620666 0.517795 1.217040 -0.725708 0.006699 0.035590 0.003814 0.036416 0.007443 -0.000801 0.000256 -0.025729 0.009296 -0.016448 0.003135 0.013313 1.808032 1.369843 0.054728 -0.033714 2.567906 0.022600 1.486346 0.000004 22 H 5.526779 13.528376 1.097466 0.140487 1.029387 0.69971282E+01 0.66127925E+02 1.655996 1.527158 -0.891845 2.474108 0.999163 3.241082 8.770849 0.518515 1.249912 -0.716380 0.000603 0.012874 0.033253 0.035663 0.005203 -0.002074 0.003635 -0.018256 0.029317 -0.015736 0.004153 0.011584 1.722111 1.280703 -0.060889 -0.146728 1.528748 0.296722 2.356882 0.000111 23 H 2.645988 10.852848 12.770196 0.296837 0.560545 0.34361013E+01 0.28025456E+02 1.250159 1.180527 -1.103602 2.466452 0.999799 2.714594 7.538752 0.493744 1.520958 -0.661605 0.001491 0.028775 -0.004290 0.029131 -0.005590 -0.000311 -0.006164 0.002386 -0.007200 -0.008904 0.000500 0.008404 1.298523 1.051783 0.102513 -0.041592 1.743954 -0.168274 1.099832 -0.000293 24 H 2.180108 9.589697 12.245321 0.294745 0.617134 0.40668712E+01 0.33859547E+02 1.246374 1.220775 -0.986941 2.541288 0.999689 2.393460 6.258907 0.535357 1.374175 -0.693397 -0.018382 -0.017844 -0.030224 0.039620 -0.002467 0.008649 0.004148 0.022217 0.031928 -0.017705 0.000405 0.017299 1.255288 1.127096 0.096541 0.130254 1.227165 0.193617 1.411604 0.000095 25 H 4.046928 9.291244 14.044388 0.153887 0.890286 0.63440533E+01 0.59620153E+02 1.618547 1.538080 -1.079796 2.386013 0.996698 3.481470 9.992591 0.466077 1.398370 -0.683531 0.000925 -0.003002 0.023591 0.023800 -0.004094 -0.002352 0.000383 0.012175 0.022376 -0.011071 0.002487 0.008584 1.667945 1.393931 -0.095970 0.254861 1.376752 -0.261228 2.233150 -0.000013 26 H 3.914834 8.600882 12.642954 0.147896 0.996996 0.73099744E+01 0.69670927E+02 1.623041 1.559752 -0.698824 2.560101 0.999980 3.158963 8.515480 0.514925 1.248035 -0.718431 0.004534 -0.021987 -0.007525 0.023677 -0.010202 0.001235 0.007306 0.003434 -0.024976 -0.014015 -0.001152 0.015168 1.646599 1.303028 -0.030081 -0.013270 2.061394 0.354012 1.575375 -0.000012 27 H 4.503998 10.049436 12.750756 0.160516 1.002886 0.71483042E+01 0.67423660E+02 1.601705 1.520566 -0.840064 2.503503 0.999651 3.048604 8.047270 0.535375 1.212938 -0.727076 0.021296 0.016948 -0.006152 0.027903 0.001864 -0.003545 -0.007933 0.016839 -0.047537 -0.019391 0.002201 0.017190 1.636234 1.642808 0.349799 -0.241189 1.755546 -0.285868 1.510347 -0.000117 28 H 2.035614 9.760026 14.859093 0.166091 0.887279 0.65001305E+01 0.61683451E+02 1.636677 1.575212 -1.217631 2.329919 0.995367 3.526597 10.293129 0.450892 1.431487 -0.677073 0.009509 -0.007922 0.021007 0.024382 -0.004735 -0.003868 -0.003370 0.017820 0.023750 -0.014840 0.004263 0.010577 1.664310 1.522552 -0.039470 0.305113 1.369367 -0.145110 2.101012 0.000029 29 H 1.080669 10.712665 14.062061 0.158275 0.956543 0.68229695E+01 0.63106802E+02 1.509181 1.452994 -0.681742 2.576525 0.999988 2.897996 7.381175 0.570713 1.160341 -0.741041 -0.012143 0.019423 0.004515 0.023347 -0.007503 -0.011230 -0.002923 -0.007075 -0.000211 -0.016119 0.005126 0.010993 1.523063 1.479222 -0.352900 -0.041590 1.853039 -0.017754 1.236930 -0.000015 30 H 0.989941 9.161613 13.857059 0.157499 1.028494 0.74842325E+01 0.71833114E+02 1.665037 1.583301 -0.838849 2.504631 0.999275 3.179835 8.633173 0.508063 1.256062 -0.716481 -0.013330 -0.021584 -0.001599 0.025419 0.009534 -0.003778 0.002401 0.003993 0.004913 -0.011901 0.002677 0.009224 1.702709 1.771915 0.496458 -0.019478 1.960571 0.044832 1.375642 -0.000080 31 H 3.238834 3.316148 13.738653 0.296870 0.560417 0.34351327E+01 0.28015821E+02 1.250025 1.180407 -1.103459 2.466557 0.999800 2.714296 7.537902 0.493737 1.521076 -0.661586 -0.001483 0.028788 0.004296 0.029145 0.005601 -0.000307 0.006185 0.002373 -0.007263 -0.008926 0.000493 0.008433 1.298377 1.051679 -0.102490 -0.041576 1.743743 0.168223 1.099710 -0.000292 32 H 3.704714 2.052997 14.263528 0.294722 0.617280 0.40681611E+01 0.33873198E+02 1.246598 1.220988 -0.987104 2.541174 0.999688 2.393824 6.260265 0.535293 1.374220 -0.693387 0.018379 -0.017840 0.030220 0.039615 0.002473 0.008656 -0.004163 0.022223 0.031911 -0.017713 0.000408 0.017305 1.255515 1.127294 -0.096566 0.130296 1.227380 -0.193662 1.411870 0.000091 33 H 1.837893 1.754544 12.464461 0.153946 0.890054 0.63420699E+01 0.59598002E+02 1.618421 1.537965 -1.079770 2.386111 0.996694 3.481020 9.991633 0.466028 1.398599 -0.683490 -0.000898 -0.003030 -0.023638 0.023848 0.004066 -0.002391 -0.000332 0.012154 0.022492 -0.011068 0.002441 0.008627 1.667811 1.393829 0.095953 0.254843 1.376652 0.261172 2.232952 0.000009 34 H 1.969988 1.064182 13.865895 0.147857 0.997258 0.73124861E+01 0.69701094E+02 1.623327 1.560020 -0.699048 2.559947 0.999980 3.159522 8.517464 0.514879 1.248035 -0.718428 -0.004546 -0.021970 0.007524 0.023663 0.010210 0.001227 -0.007311 0.003453 -0.024942 -0.014016 -0.001159 0.015175 1.646891 1.303241 0.030099 -0.013275 2.061775 -0.354083 1.575656 -0.000011 35 H 1.380823 2.512736 13.758093 0.160508 1.002672 0.71463529E+01 0.67399781E+02 1.601380 1.520281 -0.839900 2.503564 0.999653 3.048345 8.045919 0.535473 1.212815 -0.727104 -0.021297 0.016947 0.006147 0.027903 -0.001869 -0.003550 0.007939 0.016819 -0.047587 -0.019407 0.002215 0.017192 1.635891 1.642456 -0.349681 -0.241091 1.755178 0.285758 1.510039 -0.000096 36 H 3.849207 2.223327 11.649756 0.166209 0.886169 0.64898491E+01 0.61562262E+02 1.635511 1.574141 -1.215722 2.330995 0.995382 3.523889 10.283658 0.450964 1.431806 -0.677027 -0.009533 -0.007959 -0.021044 0.024435 0.004771 -0.003873 0.003376 0.017814 0.023715 -0.014853 0.004278 0.010575 1.663102 1.521504 0.039436 0.304800 1.368457 0.144950 2.099345 -0.000117 37 H 4.804153 3.175965 12.446788 0.158276 0.956320 0.68207086E+01 0.63078553E+02 1.508722 1.452573 -0.681755 2.576500 0.999988 2.897551 7.378806 0.570921 1.160052 -0.741112 0.012130 0.019424 -0.004515 0.023342 0.007501 -0.011236 0.002942 -0.007111 -0.000187 -0.016138 0.005157 0.010981 1.522591 1.478768 0.352743 -0.041594 1.852418 0.017713 1.236586 -0.000011 38 H 4.894881 1.624913 12.651790 0.157483 1.028257 0.74818813E+01 0.71802666E+02 1.664576 1.582893 -0.838161 2.504922 0.999279 3.179205 8.630109 0.508221 1.255808 -0.716540 0.013311 -0.021574 0.001570 0.025398 -0.009535 -0.003782 -0.002382 0.003970 0.004998 -0.011903 0.002689 0.009214 1.702223 1.771401 -0.496257 -0.019497 1.959982 -0.044787 1.375286 -0.000095 39 H 4.374393 4.220552 4.902370 0.296839 0.560541 0.34360690E+01 0.28025125E+02 1.250153 1.180522 -1.103604 2.466452 0.999799 2.714580 7.538703 0.493745 1.520958 -0.661605 -0.001491 -0.028775 0.004290 0.029131 -0.005590 -0.000311 -0.006164 0.002386 -0.007200 -0.008904 0.000500 0.008404 1.298516 1.051778 0.102512 -0.041591 1.743943 -0.168272 1.099826 -0.000294 40 H 4.840273 5.483703 5.427245 0.294745 0.617136 0.40668854E+01 0.33859677E+02 1.246373 1.220775 -0.986939 2.541288 0.999689 2.393461 6.258900 0.535359 1.374169 -0.693398 0.018382 0.017843 0.030224 0.039620 -0.002467 0.008649 0.004148 0.022218 0.031928 -0.017705 0.000405 0.017300 1.255288 1.127095 0.096541 0.130254 1.227164 0.193617 1.411604 0.000094 41 H 2.973453 5.782156 3.628178 0.153886 0.890289 0.63440837E+01 0.59620490E+02 1.618549 1.538081 -1.079800 2.386011 0.996698 3.481475 9.992599 0.466078 1.398366 -0.683532 -0.000925 0.003001 -0.023591 0.023800 -0.004094 -0.002352 0.000383 0.012175 0.022377 -0.011071 0.002487 0.008584 1.667947 1.393933 -0.095970 0.254862 1.376753 -0.261228 2.233153 -0.000013 42 H 3.105547 6.472518 5.029612 0.147897 0.997004 0.73100492E+01 0.69671763E+02 1.623044 1.559755 -0.698824 2.560099 0.999980 3.158973 8.515492 0.514927 1.248026 -0.718432 -0.004534 0.021986 0.007525 0.023677 -0.010202 0.001235 0.007306 0.003435 -0.024976 -0.014015 -0.001153 0.015168 1.646602 1.303030 -0.030082 -0.013270 2.061398 0.354013 1.575378 -0.000013 43 H 2.516383 5.023964 4.921810 0.160517 1.002876 0.71482163E+01 0.67422604E+02 1.601693 1.520555 -0.840066 2.503504 0.999651 3.048586 8.047201 0.535378 1.212936 -0.727077 -0.021296 -0.016949 0.006152 0.027904 0.001864 -0.003545 -0.007933 0.016839 -0.047537 -0.019391 0.002201 0.017190 1.636221 1.642795 0.349795 -0.241187 1.755533 -0.285865 1.510336 -0.000119 44 H 4.984767 5.313373 2.813473 0.166092 0.887276 0.65001090E+01 0.61683199E+02 1.636675 1.575210 -1.217631 2.329920 0.995367 3.526591 10.293109 0.450892 1.431487 -0.677073 -0.009510 0.007922 -0.021007 0.024382 -0.004735 -0.003868 -0.003370 0.017820 0.023750 -0.014840 0.004263 0.010577 1.664308 1.522550 -0.039470 0.305112 1.369365 -0.145109 2.101009 0.000029 45 H 5.939712 4.360735 3.610505 0.158273 0.956539 0.68229368E+01 0.63106459E+02 1.509182 1.452995 -0.681746 2.576526 0.999988 2.897987 7.381163 0.570710 1.160348 -0.741040 0.012143 -0.019424 -0.004515 0.023348 -0.007503 -0.011230 -0.002923 -0.007075 -0.000211 -0.016119 0.005126 0.010992 1.523064 1.479223 -0.352900 -0.041590 1.853039 -0.017754 1.236931 -0.000017 46 H 6.030440 5.911787 3.815507 0.157500 1.028492 0.74842011E+01 0.71832579E+02 1.665018 1.583284 -0.838846 2.504630 0.999275 3.179824 8.633067 0.508074 1.256040 -0.716486 0.013330 0.021583 0.001599 0.025418 0.009534 -0.003778 0.002401 0.003993 0.004913 -0.011901 0.002677 0.009224 1.702689 1.771893 0.496449 -0.019477 1.960546 0.044832 1.375628 -0.000081 47 H 3.781547 11.757252 3.933913 0.296868 0.560420 0.34351615E+01 0.28016115E+02 1.250030 1.180411 -1.103457 2.466556 0.999800 2.714308 7.537944 0.493736 1.521076 -0.661586 0.001483 -0.028788 -0.004296 0.029145 0.005601 -0.000307 0.006185 0.002373 -0.007263 -0.008926 0.000493 0.008433 1.298383 1.051683 -0.102491 -0.041576 1.743753 0.168224 1.099714 -0.000292 48 H 3.315667 13.020403 3.409038 0.294719 0.617282 0.40681749E+01 0.33873351E+02 1.246602 1.220992 -0.987107 2.541173 0.999688 2.393829 6.260287 0.535291 1.374224 -0.693386 -0.018379 0.017841 -0.030220 0.039615 0.002473 0.008656 -0.004163 0.022223 0.031911 -0.017713 0.000408 0.017305 1.255519 1.127297 -0.096567 0.130297 1.227384 -0.193664 1.411875 0.000090 49 H 5.182488 13.318856 5.208105 0.153945 0.890050 0.63420380E+01 0.59597631E+02 1.618418 1.537963 -1.079763 2.386115 0.996694 3.481012 9.991607 0.466028 1.398602 -0.683489 0.000898 0.003030 0.023638 0.023848 0.004066 -0.002391 -0.000332 0.012154 0.022492 -0.011068 0.002441 0.008627 1.667808 1.393826 0.095953 0.254842 1.376649 0.261172 2.232948 0.000009 50 H 5.050393 14.009218 3.806671 0.147854 0.997253 0.73124515E+01 0.69700714E+02 1.623327 1.560020 -0.699050 2.559947 0.999980 3.159517 8.517460 0.514876 1.248041 -0.718427 0.004546 0.021970 -0.007524 0.023664 0.010210 0.001227 -0.007311 0.003452 -0.024942 -0.014016 -0.001159 0.015175 1.646891 1.303241 0.030099 -0.013275 2.061776 -0.354083 1.575656 -0.000012 51 H 5.639558 12.560664 3.914473 0.160504 1.002682 0.71464326E+01 0.67400699E+02 1.601387 1.520288 -0.839901 2.503561 0.999652 3.048360 8.045960 0.535473 1.212812 -0.727105 0.021297 -0.016946 -0.006147 0.027902 -0.001869 -0.003550 0.007939 0.016819 -0.047588 -0.019408 0.002216 0.017192 1.635899 1.642464 -0.349684 -0.241092 1.755187 0.285760 1.510045 -0.000097 52 H 3.171174 12.850074 6.022810 0.166207 0.886172 0.64898749E+01 0.61562547E+02 1.635512 1.574143 -1.215718 2.330996 0.995382 3.523893 10.283662 0.450965 1.431803 -0.677027 0.009533 0.007960 0.021044 0.024435 0.004771 -0.003873 0.003376 0.017814 0.023715 -0.014853 0.004278 0.010575 1.663103 1.521505 0.039436 0.304801 1.368458 0.144950 2.099347 -0.000117 53 H 2.216228 11.897435 5.225778 0.158274 0.956321 0.68207138E+01 0.63078532E+02 1.508714 1.452566 -0.681750 2.576499 0.999988 2.897555 7.378781 0.570928 1.160040 -0.741115 -0.012131 -0.019423 0.004514 0.023341 0.007501 -0.011237 0.002942 -0.007110 -0.000188 -0.016138 0.005156 0.010982 1.522583 1.478761 0.352740 -0.041594 1.852408 0.017712 1.236581 -0.000012 54 H 2.125500 13.448487 5.020776 0.157479 1.028255 0.74818704E+01 0.71802615E+02 1.664584 1.582900 -0.838165 2.504923 0.999279 3.179204 8.630141 0.508216 1.255821 -0.716537 -0.013312 0.021575 -0.001571 0.025399 -0.009535 -0.003783 -0.002382 0.003970 0.004998 -0.011903 0.002689 0.009215 1.702231 1.771410 -0.496261 -0.019497 1.959991 -0.044788 1.375292 -0.000095 55 C -0.425083 14.796049 7.139717 0.093774 39.249824 0.41093499E+03 0.94776374E+04 10.237190 6.803098 -0.008847 2.001804 0.999601 26.579521 74.436481 0.628793 0.422349 -1.065851 -0.073279 0.039898 -0.015555 0.084874 -0.030068 0.026210 -0.029671 0.006082 0.034368 -0.036804 -0.021136 0.057940 14.265712 28.575641 3.747718 0.155119 8.043214 -1.003541 6.178280 0.005944 56 C 8.268338 13.691169 7.636316 -0.199281 31.278165 0.44593237E+03 0.10536685E+05 8.568413 6.988396 0.079829 1.986618 0.999802 30.161079 86.552008 0.631181 0.410693 -1.069304 -0.052279 -0.021942 0.034351 0.066291 0.002999 0.010503 -0.017867 0.022045 -0.044380 -0.030106 0.008389 0.021717 9.704279 15.024237 0.148623 0.895709 8.387388 -1.471337 5.701214 -0.000391 57 C 6.861500 13.869035 7.441918 -0.171486 33.720795 0.47213364E+03 0.11376735E+05 9.243641 7.353813 -0.048030 1.953479 0.998859 30.465588 89.840605 0.591782 0.429528 -1.051753 0.035803 -0.033617 0.042547 0.064978 -0.008759 -0.002542 -0.007741 0.008361 0.010021 -0.014843 0.005497 0.009346 10.760112 16.874872 1.943597 0.470634 9.252961 -1.411719 6.152502 0.000975 58 C 6.709094 0.009044 6.878163 0.080162 37.679504 0.42178790E+03 0.98055997E+04 9.924746 6.922948 0.035461 2.019740 0.999598 26.764350 75.606018 0.618311 0.426108 -1.061969 0.083295 0.022427 0.012053 0.087099 0.034121 -0.023786 -0.011284 0.060010 -0.059866 -0.035488 -0.028209 0.063698 12.996186 22.583810 -4.618855 3.562410 9.548047 -2.345198 6.856701 0.000297 59 C 5.535286 0.785324 6.461090 0.551687 24.925378 0.26611519E+03 0.56154423E+04 7.925808 5.818288 -0.178661 1.989284 0.999236 23.309917 66.595438 0.608471 0.477037 -1.013709 -0.068316 0.026269 0.000741 0.073196 0.042943 -0.006355 0.077364 -0.050706 0.171628 -0.094944 -0.017383 0.112328 9.613050 13.838781 -2.869603 1.450529 8.560136 -2.685430 6.440233 0.002210 60 C 0.999407 0.144705 7.095535 0.576845 24.899024 0.25482298E+03 0.53197422E+04 7.963337 5.709061 -0.142175 2.009662 0.999272 22.833804 64.908180 0.611691 0.479647 -1.012221 0.068417 0.022179 0.004867 0.072086 -0.040062 -0.018301 0.060355 -0.108953 0.070939 -0.079472 -0.025324 0.104796 10.060257 16.426374 2.175775 0.013296 6.838042 -2.015007 6.916356 0.000920 61 C 4.346011 10.634284 8.615376 0.087455 38.576708 0.39151711E+03 0.88885068E+04 9.888023 6.551996 0.151186 2.051140 0.999534 26.139932 71.765248 0.656146 0.411176 -1.076963 0.022514 -0.017764 -0.082125 0.086988 0.002998 -0.005695 -0.002993 0.020781 0.150250 -0.035911 -0.014791 0.050703 12.988072 5.382147 -2.411232 -1.907977 20.333974 6.003131 13.248096 0.004607 62 C 4.816436 9.387714 6.885232 0.081928 39.052914 0.39478790E+03 0.89889713E+04 9.979965 6.595453 0.120950 2.040888 0.999619 26.293707 72.491532 0.651033 0.413197 -1.074741 -0.013937 0.072740 0.051040 0.089947 -0.008882 -0.004151 0.028093 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0.398369 2.261195 0.999539 21.785002 53.212494 0.826732 0.353671 -1.144848 -0.009171 0.136808 -0.102394 0.171129 -0.022366 -0.030780 0.078444 -0.053167 0.153580 -0.060738 -0.056271 0.117009 7.697945 3.930022 -0.763458 -1.017419 8.887741 2.569890 10.276073 0.000457 137 O 2.986832 2.105754 8.990034 -0.556328 43.068018 0.62447943E+03 0.15598691E+05 9.843779 7.836406 0.160760 2.093802 0.996108 28.302609 76.055560 0.664950 0.368763 -1.130371 0.003964 0.027466 -0.010592 0.029703 0.019238 0.025502 -0.059073 0.098746 -0.170652 -0.106200 0.022839 0.083361 11.382502 6.967645 -1.007455 -0.313461 17.987642 -2.876915 9.192218 0.027115 138 O 3.195030 3.302582 7.109673 -0.577152 38.849602 0.55479711E+03 0.13436347E+05 9.080896 7.255256 0.352000 2.153912 0.996503 28.005689 73.782685 0.710815 0.355797 -1.142048 -0.009412 -0.012536 0.041385 0.044254 0.006285 0.007146 -0.000331 0.088886 0.130313 -0.066610 0.020925 0.045686 10.617382 5.704517 -0.355652 -2.381485 8.871424 1.861973 17.276204 0.039577 139 O 2.001820 4.885289 12.996405 -0.555121 36.273898 0.52296015E+03 0.12496179E+05 8.753564 7.093075 0.258042 2.140700 0.995827 27.440422 72.122017 0.710503 0.360771 -1.136577 -0.016558 0.022334 -0.029431 0.040486 -0.007786 0.001856 -0.054688 0.021267 -0.028990 -0.062668 0.014232 0.048436 10.001278 5.054673 -0.352506 -0.128349 11.637162 -2.042148 13.311997 0.041017 140 O 1.883382 7.037770 12.688902 -0.566301 34.626953 0.50336530E+03 0.11897892E+05 8.413368 6.923417 0.553176 2.222855 0.996969 27.646566 71.957711 0.725655 0.357099 -1.140999 -0.010725 -0.033418 -0.000393 0.035100 0.014327 0.005317 0.064459 0.014706 -0.209576 -0.101958 0.033480 0.068477 9.634313 5.175887 -0.260405 -0.427921 13.938999 3.741109 9.788052 0.019841 141 O 6.809798 6.941301 15.486470 -0.112324 22.720099 0.30221691E+03 0.63062375E+04 6.429095 5.357875 0.095410 2.146965 0.999132 22.299839 55.051955 0.824056 0.356203 -1.138419 -0.025985 0.147924 0.069622 0.165542 0.020039 0.016745 0.003888 0.182340 -0.180988 -0.064687 -0.060395 0.125082 7.546889 13.343278 0.375617 0.951143 4.911810 0.681548 4.385578 -0.000339 142 O 4.463048 5.736936 14.631117 -0.518131 29.143333 0.43824483E+03 0.10015994E+05 7.420645 6.418398 0.664581 2.262804 0.998828 26.911073 69.099349 0.760258 0.352507 -1.143558 0.011882 0.017814 0.020114 0.029378 -0.000948 0.014597 -0.019991 -0.140805 0.183574 -0.102306 0.028165 0.074141 8.008554 6.738516 1.208424 0.758233 9.959237 3.612890 7.327909 0.013180 143 O 3.238663 7.250305 15.663195 -0.624352 46.774364 0.78710364E+03 0.20863190E+05 10.426138 8.768700 -0.239360 1.936591 0.996000 30.460667 84.733984 0.630794 0.366328 -1.130551 0.052686 0.015334 -0.014887 0.056856 -0.041673 -0.009242 -0.009828 0.041478 -0.060390 -0.043869 -0.012840 0.056710 12.165982 18.093442 -0.268059 -1.973307 8.496370 1.355877 9.908134 0.017783 144 O 0.166910 6.455937 15.193105 -0.535571 33.985728 0.49975458E+03 0.11842031E+05 8.374458 6.944089 0.242342 2.124312 0.997451 27.613192 72.976603 0.714384 0.361830 -1.132379 -0.018293 0.007424 0.022076 0.029616 -0.006597 -0.034316 -0.010664 -0.095750 0.073848 -0.073213 0.028785 0.044428 9.516528 11.516025 -3.902973 -3.138110 8.792723 3.054429 8.240836 0.033520 145 O 0.620368 8.044674 16.711178 -0.591466 40.998897 0.62934442E+03 0.15764369E+05 9.526204 7.828816 0.153520 2.079360 0.996738 28.925800 78.059541 0.669550 0.365204 -1.132136 -0.019614 0.000304 -0.029652 0.035553 0.050807 0.024016 -0.007633 -0.031530 0.067668 -0.070625 0.025032 0.045592 11.271679 16.703980 2.194872 4.637408 7.160224 1.359925 9.950833 -0.030217 146 O 3.413718 11.927581 16.108544 -0.103742 24.134106 0.31177974E+03 0.65314974E+04 6.634800 5.422712 0.398243 2.261140 0.999539 21.786370 53.218287 0.826656 0.353685 -1.144831 0.009173 0.136809 0.102363 0.171111 0.022328 -0.030765 -0.078442 -0.053194 0.153518 -0.060727 -0.056260 0.116988 7.698950 3.930425 0.763504 -1.017497 8.888575 -2.569934 10.277851 0.000933 147 O 2.897989 9.642454 17.518815 -0.557324 43.051344 0.62422725E+03 0.15589715E+05 9.838409 7.832703 0.167630 2.096027 0.996077 28.301683 76.028991 0.665424 0.368563 -1.130604 -0.003152 0.027749 0.010172 0.029722 -0.018762 0.023856 0.059261 0.099112 -0.167799 -0.105490 0.022930 0.082561 11.375718 6.963991 1.005969 -0.313271 17.975427 2.875479 9.187734 -0.021779 148 O 4.960910 10.839282 1.726610 -0.578104 38.860806 0.55497479E+03 0.13441600E+05 9.082282 7.256175 0.354574 2.154756 0.996488 28.010334 73.795283 0.710812 0.355773 -1.142077 0.009890 -0.012846 -0.041078 0.044161 -0.006295 0.007383 0.000279 0.087767 0.132621 -0.066442 0.020002 0.046440 10.619201 5.705384 0.355894 -2.381989 8.873038 -1.863625 17.279181 0.039572 149 O 3.883002 12.421989 13.512444 -0.554991 36.279493 0.52305704E+03 0.12499146E+05 8.754609 7.093816 0.257743 2.140533 0.995832 27.442554 72.130894 0.710449 0.360780 -1.136564 0.016533 0.022467 0.029359 0.040497 0.007745 0.002158 0.054476 0.021087 -0.029519 -0.062437 0.014120 0.048317 10.002681 5.055218 0.352611 -0.128345 11.638210 2.041819 13.314616 0.041284 150 O 4.001440 14.574470 13.819947 -0.565989 34.604623 0.50297243E+03 0.11886280E+05 8.410094 6.920961 0.553428 2.223264 0.996930 27.635764 71.922445 0.725746 0.357125 -1.140979 0.010662 -0.033522 0.000251 0.035178 -0.014260 0.005575 -0.064283 0.014578 -0.208537 -0.101556 0.033212 0.068345 9.630349 5.174115 0.260302 -0.427687 13.933098 -3.739183 9.783833 0.020378 151 N 2.548077 9.980098 12.968129 -0.097927 19.713425 0.29388863E+03 0.62604225E+04 6.379456 5.711308 -0.512640 1.941770 0.994384 23.827719 65.049889 0.690821 0.416217 -1.065107 0.035180 -0.077947 0.142125 0.165870 -0.031842 -0.010829 -0.010167 0.117072 0.004009 -0.069532 0.002574 0.066958 6.730831 7.101946 -0.120774 -1.184243 6.680866 -0.558294 6.409680 -0.000064 152 N 3.336744 2.443398 13.540720 -0.097946 19.713947 0.29390261E+03 0.62607712E+04 6.379421 5.711344 -0.512725 1.941715 0.994388 23.828171 65.050588 0.690840 0.416202 -1.065120 -0.035176 -0.077938 -0.142154 0.165890 0.031877 -0.010814 0.010196 0.117058 0.003981 -0.069547 0.002580 0.066967 6.730733 7.101855 0.120947 -1.183899 6.680830 0.558144 6.409513 -0.000079 153 N 4.472304 5.093302 4.704437 -0.097927 19.713412 0.29388844E+03 0.62604161E+04 6.379448 5.711303 -0.512645 1.941769 0.994384 23.827699 65.049771 0.690822 0.416216 -1.065107 -0.035180 0.077946 -0.142125 0.165870 -0.031843 -0.010829 -0.010167 0.117074 0.004011 -0.069534 0.002575 0.066959 6.730820 7.101933 -0.120780 -1.184238 6.680852 -0.558289 6.409677 -0.000065 154 N 3.683637 12.630002 4.131846 -0.097946 19.713937 0.29390234E+03 0.62607636E+04 6.379415 5.711337 -0.512719 1.941717 0.994388 23.828168 65.050554 0.690841 0.416202 -1.065121 0.035176 0.077938 0.142154 0.165890 0.031876 -0.010814 0.010196 0.117056 0.003978 -0.069545 0.002579 0.066966 6.730726 7.101845 0.120942 -1.183897 6.680828 0.558144 6.409506 -0.000080 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 12.029225 The total net atomic charge of the unit cell is 0.000007 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= 103820 The rms potential error without charges in kcal/mol is= 5.05042 The rms potential error with partial charges in kcal/mol is= 1.27920 The RRMSE value at monopole order= 0.25329 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.27418 The RRMSE value at monopole order with cloud penetration is= 0.25229 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.44890 The RRMSE value at dipole order= 0.08888 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.44484 The RRMSE value at dipole order with cloud penetration= 0.08808 ****************************************************** 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.