228 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.913700 0.000000 0.000000 }, { 0.000000 12.730400 0.000000 }, { 0.000000 0.000000 27.357000 }] Mn 2.725874 3.278460 0.625655 1.185676 Mn 1.230976 9.451940 14.304155 1.185676 Mn 5.187826 9.643660 13.052845 1.185674 Mn 6.682724 3.086740 26.731345 1.185676 P 4.697572 5.709330 26.471454 1.363353 P 4.093757 7.995837 15.348098 1.304921 P 7.172978 7.021070 12.792954 1.363354 P 7.776793 4.734563 1.669598 1.304921 P 3.216128 12.074530 14.564046 1.363354 P 3.819943 1.630637 25.687402 1.304921 P 0.740722 0.655870 0.885546 1.363354 P 0.136907 11.099763 12.008902 1.304921 H 1.033529 11.496824 24.949584 0.157534 H 0.331584 0.152765 24.569322 0.159036 H 7.636721 11.504462 24.033124 0.141549 H 6.966430 10.660437 20.602557 0.159211 H 5.560166 10.475846 21.343931 0.154080 H 6.913408 10.035374 22.077099 0.150476 H 4.028073 8.733054 22.744610 0.101552 H 6.125204 8.911280 19.478184 0.070743 H 0.063310 5.881445 24.156231 0.145572 H 3.711525 11.724698 18.985758 0.124869 H 2.168354 6.836225 19.631383 0.115572 H 5.602900 8.096534 21.229032 0.051810 H 5.230956 7.765544 24.457158 0.112263 H 2.880587 6.365200 17.508480 0.104624 H 6.512975 6.492504 22.241241 0.093998 H 4.194261 10.273433 17.098125 0.112542 H 0.965471 12.386679 22.186527 0.098110 H 2.255405 12.361218 23.362878 0.087171 H 2.025907 5.537724 25.442010 0.124713 H 3.141739 12.259375 20.955462 0.124777 H 3.695698 5.983288 15.073707 0.459268 H 5.848224 6.747112 0.355641 0.463023 H 2.923321 1.233576 11.271084 0.157534 H 3.625266 12.577635 10.890822 0.159036 H 4.233829 1.225938 10.354625 0.141549 H 4.904120 2.069963 6.924057 0.159211 H 6.310384 2.254554 7.665431 0.154080 H 4.957142 2.695026 8.398599 0.150476 H 7.842477 3.997346 9.066110 0.101552 H 5.745346 3.819120 5.799684 0.070743 H 3.893540 6.848955 10.477731 0.145572 H 0.245325 1.005702 5.307258 0.124869 H 1.788496 5.894175 5.952883 0.115571 H 6.267650 4.633866 7.550532 0.051810 H 6.639594 4.964856 10.778658 0.112263 H 1.076263 6.365200 3.829980 0.104623 H 5.357575 6.237896 8.562741 0.093999 H 7.676289 2.456967 3.419625 0.112542 H 2.991379 0.343721 8.508027 0.098110 H 1.701445 0.369182 9.684378 0.087171 H 1.930943 7.192676 11.763510 0.124713 H 0.815111 0.471025 7.276962 0.124777 H 0.261152 6.747112 1.395207 0.459269 H 6.022326 5.983288 14.034141 0.463023 H 6.880171 5.131624 16.085916 0.157534 H 7.582116 6.517965 16.466178 0.159036 H 0.276980 5.139262 17.002376 0.141549 H 0.947270 4.295237 20.432943 0.159211 H 2.353534 4.110646 19.691569 0.154080 H 1.000292 3.670174 18.958401 0.150476 H 3.885627 2.367854 18.290890 0.101552 H 1.788496 2.546080 21.557316 0.070743 H 7.850390 12.246645 16.879269 0.145572 H 4.202175 5.359498 22.049742 0.124869 H 5.745346 0.471025 21.404117 0.115572 H 2.310800 1.731334 19.806468 0.051810 H 2.682744 1.400344 16.578342 0.112263 H 5.033113 0.000000 23.527020 0.104624 H 1.400725 0.127304 18.794259 0.093999 H 3.719439 3.908233 23.937375 0.112542 H 6.948229 6.021479 18.848973 0.098110 H 5.658296 5.996018 17.672622 0.087171 H 5.887793 11.902924 15.593490 0.124713 H 4.771961 5.894175 20.080038 0.124777 H 4.218002 12.348488 25.961793 0.459268 H 2.065476 0.381912 13.322859 0.463023 H 4.990379 7.598776 2.407416 0.157534 H 4.288434 6.212435 2.787678 0.159036 H 3.679871 7.591138 3.323876 0.141549 H 3.009580 8.435163 6.754443 0.159211 H 1.603316 8.619754 6.013069 0.154080 H 2.956558 9.060226 5.279901 0.150476 H 0.071223 10.362546 4.612390 0.101552 H 2.168354 10.184320 7.878816 0.070743 H 4.020160 0.483755 3.200769 0.145572 H 7.668375 7.370902 8.371242 0.124869 H 6.125204 12.259375 7.725617 0.115571 H 1.646050 10.999066 6.127968 0.051810 H 1.274106 11.330056 2.899842 0.112263 H 6.837437 0.000000 9.848520 0.104624 H 2.556125 12.603096 5.115759 0.093999 H 0.237411 8.822167 10.258875 0.112543 H 4.922321 6.708921 5.170473 0.098110 H 6.212255 6.734382 3.994122 0.087171 H 5.982757 0.827476 1.914990 0.124713 H 7.098589 6.836225 6.401538 0.124777 H 7.652548 0.381912 12.283293 0.459268 H 1.891374 12.348488 27.001359 0.463023 C 4.351744 7.490567 24.317637 -0.080384 C 3.792245 9.532524 17.596022 -0.100210 C 1.612812 8.134726 21.885600 -0.066250 C 2.880587 11.484094 20.624442 -0.221018 C 7.580533 6.824767 22.577732 -0.133434 C 3.333250 9.844418 18.881801 0.086839 C 3.658504 8.023971 23.289014 -0.145757 C 2.600442 7.513482 19.125279 -0.135522 C 1.691158 6.743293 23.904547 0.105092 C 0.317339 7.684069 21.664008 0.187710 C 2.446125 6.188247 24.963263 -0.133242 C 3.413970 11.130189 19.396113 -0.159928 C 2.226915 9.153158 20.980083 -0.087039 C 2.281520 10.454204 21.404117 0.218505 C 2.713608 8.824713 19.669683 0.049025 C 3.762964 6.507780 25.168440 -0.189752 C 3.030156 7.247417 17.847707 -0.099592 C 0.348203 6.394480 23.674748 -0.190374 C 6.319881 8.703774 20.618971 0.096496 C 1.428423 12.083696 22.996294 0.033564 C 0.550002 11.983126 24.251980 -0.461675 C 2.323462 7.648424 23.001766 0.042217 C 3.639511 8.278579 17.057090 -0.237301 C 6.451248 10.091388 21.212618 -0.500889 C 7.518806 5.239833 10.639137 -0.080384 C 0.164605 3.197876 3.917522 -0.100210 C 2.344038 4.595674 8.207100 -0.066250 C 1.076263 1.246306 6.945942 -0.221018 C 4.290017 5.905633 8.899232 -0.133434 C 0.623600 2.885982 5.203301 0.086839 C 0.298346 4.706429 9.610514 -0.145756 C 1.356408 5.216918 5.446779 -0.135521 C 2.265692 5.987107 10.226047 0.105092 C 3.639511 5.046331 7.985508 0.187710 C 1.510725 6.542153 11.284762 -0.133242 C 0.542880 1.600211 5.717613 -0.159928 C 1.729935 3.577242 7.301583 -0.087039 C 1.675330 2.276196 7.725617 0.218505 C 1.243242 3.905687 5.991183 0.049024 C 0.193886 6.222620 11.489940 -0.189752 C 0.926694 5.482983 4.169207 -0.099592 C 3.608647 6.335920 9.996248 -0.190374 C 5.550669 4.026626 6.940471 0.096496 C 2.528427 0.646704 9.317794 0.033564 C 3.406848 0.747274 10.573481 -0.461676 C 1.633388 5.081976 9.323266 0.042217 C 0.317339 4.451821 3.378590 -0.237301 C 5.419302 2.639012 7.534118 -0.500889 C 3.561956 1.125367 16.717863 -0.080384 C 4.121455 3.167324 23.439478 -0.100210 C 6.300888 1.769526 19.149900 -0.066250 C 5.033113 5.118894 20.411058 -0.221018 C 0.333167 0.459567 18.457768 -0.133434 C 4.580450 3.479218 22.153699 0.086839 C 4.255196 1.658771 17.746486 -0.145756 C 5.313258 1.148282 21.910221 -0.135522 C 6.222542 0.378093 17.130953 0.105092 C 7.596361 1.318869 19.371492 0.187710 C 5.467575 12.553447 16.072238 -0.133242 C 4.499730 4.764989 21.639387 -0.159928 C 5.686785 2.787958 20.055417 -0.087039 C 5.632180 4.089004 19.631383 0.218505 C 5.200092 2.459513 21.365817 0.049024 C 4.150736 0.142580 15.867060 -0.189752 C 4.883544 0.882217 23.187793 -0.099592 C 7.565497 0.029280 17.360752 -0.190374 C 1.593819 2.338574 20.416529 0.096496 C 6.485277 5.718496 18.039206 0.033564 C 7.363698 5.617926 16.783520 -0.461675 C 5.590238 1.283224 18.033734 0.042217 C 4.274189 1.913379 23.978411 -0.237301 C 1.462452 3.726188 19.822882 -0.500889 C 0.394894 11.605033 3.039363 -0.080384 C 7.749095 9.563076 9.760978 -0.100210 C 5.569662 10.960874 5.471400 -0.066250 C 6.837437 7.611506 6.732558 -0.221018 C 3.623683 12.270833 4.779268 -0.133434 C 7.290100 9.251182 8.475199 0.086839 C 7.615354 11.071629 4.067986 -0.145756 C 6.557292 11.582118 8.231721 -0.135521 C 5.648008 12.352307 3.452453 0.105092 C 4.274189 11.411531 5.692992 0.187710 C 6.402975 0.176953 2.393738 -0.133242 C 7.370820 7.965411 7.960887 -0.159928 C 6.183765 9.942442 6.376917 -0.087039 C 6.238370 8.641396 5.952883 0.218505 C 6.670458 10.270887 7.687317 0.049025 C 7.719814 12.587820 2.188560 -0.189752 C 6.987006 11.848183 9.509293 -0.099592 C 4.305053 -0.029280 3.682252 -0.190374 C 2.363031 10.391826 6.738029 0.096496 C 5.385273 7.011904 4.360706 0.033564 C 4.506852 7.112474 3.105020 -0.461675 C 6.280312 11.447176 4.355234 0.042217 C 7.596361 10.817021 10.299911 -0.237301 C 2.494398 9.004212 6.144382 -0.500889 O 7.608231 8.072347 20.483827 -0.249759 O 3.705986 5.069245 0.059638 -0.797027 O 5.376568 6.953344 27.163860 -0.737940 O 1.728352 10.706266 22.624513 -0.226589 O 2.978717 8.347323 14.417960 -0.801225 O 5.359949 8.743239 15.030483 -0.763257 O 5.746929 4.803180 25.895042 -0.797229 O 4.373111 6.451767 15.208303 -0.670500 O 4.262319 4.658053 6.805327 -0.249759 O 0.250864 7.661155 13.738138 -0.797028 O 6.493982 5.777056 13.485360 -0.737940 O 2.228498 2.024134 8.946013 -0.226589 O 0.978133 4.383077 0.739460 -0.801225 O 6.510601 3.987161 1.351983 -0.763257 O 6.123621 7.927220 12.216542 -0.797228 O 7.497439 6.278633 1.529803 -0.670500 O 0.305469 1.707147 20.551673 -0.249759 O 4.207714 11.434445 13.618862 -0.797027 O 2.537132 0.588144 13.871640 -0.737940 O 6.185348 4.341066 18.410987 -0.226589 O 4.934983 1.982123 26.617540 -0.801225 O 2.553751 2.378039 26.005017 -0.763257 O 2.166771 11.168380 15.140458 -0.797229 O 3.540589 0.086567 25.827197 -0.670500 O 3.651381 11.023253 6.873173 -0.249759 O 7.662836 1.295955 27.297362 -0.797027 O 1.419718 12.142256 0.193140 -0.737940 O 5.685202 8.389334 4.732487 -0.226590 O 6.935567 10.748277 12.939040 -0.801224 O 1.403099 10.352361 12.326517 -0.763257 O 1.790079 1.562020 1.461958 -0.797229 O 0.416261 12.643833 12.148697 -0.670500 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 Mn 2.725874 3.278460 0.625655 1.185676 129.799291 0.30216281E+04 0.10815116E+06 20.400093 17.595428 -0.065788 1.816029 0.999989 49.536351 142.387011 0.445375 0.384229 -1.158033 -0.030324 0.033499 0.002481 0.045254 -0.020294 0.082830 -0.047528 0.014378 0.114557 -0.077330 -0.040023 0.117353 22.781002 26.379472 3.100962 -8.916467 21.039500 -0.891703 20.924035 4.762196 2 Mn 1.230976 9.451940 14.304155 1.185676 129.799200 0.30216254E+04 0.10815104E+06 20.400083 17.595419 -0.065787 1.816029 0.999989 49.536334 142.386934 0.445375 0.384229 -1.158033 0.030325 -0.033500 0.002481 0.045254 -0.020294 -0.082830 0.047528 0.014377 0.114557 -0.077330 -0.040023 0.117353 22.780990 26.379455 3.100961 8.916461 21.039491 0.891704 20.924023 4.762196 3 Mn 5.187826 9.643660 13.052845 1.185674 129.799354 0.30216303E+04 0.10815126E+06 20.400101 17.595436 -0.065789 1.816029 0.999989 49.536364 142.387066 0.445375 0.384229 -1.158033 0.030324 0.033500 -0.002482 0.045254 0.020294 0.082830 0.047528 0.014378 0.114558 -0.077331 -0.040023 0.117354 22.781010 26.379481 -3.100961 -8.916470 21.039507 0.891702 20.924041 4.762196 4 Mn 6.682724 3.086740 26.731345 1.185676 129.799296 0.30216283E+04 0.10815117E+06 20.400093 17.595428 -0.065788 1.816029 0.999989 49.536354 142.387017 0.445375 0.384229 -1.158033 -0.030324 -0.033500 -0.002481 0.045254 0.020294 -0.082830 -0.047528 0.014378 0.114557 -0.077331 -0.040023 0.117354 22.781002 26.379472 -3.100963 8.916467 21.039501 -0.891704 20.924033 4.762196 5 P 4.697572 5.709330 26.471454 1.363353 70.163322 0.12431694E+04 0.37381356E+05 13.729001 11.124995 0.242120 1.880111 0.999512 47.316443 145.728672 0.545608 0.373337 -1.111939 0.063299 -0.007627 0.081224 0.103258 0.054123 -0.033034 0.051022 -0.028187 -0.052135 -0.092541 0.021249 0.071292 15.674218 15.567556 -1.635712 2.154910 13.809503 -2.382745 17.645595 0.012208 6 P 4.093757 7.995837 15.348098 1.304921 71.566872 0.12552689E+04 0.37843198E+05 13.901189 11.183002 0.356830 1.900806 0.999837 48.568430 149.862891 0.543806 0.373604 -1.111549 0.052526 -0.055946 -0.092410 0.120119 -0.027543 0.041261 0.025279 -0.080930 -0.365122 -0.137043 0.026553 0.110490 16.060952 15.062704 -0.908775 -1.200979 12.022965 -1.410094 21.097186 0.020208 7 P 7.172978 7.021070 12.792954 1.363354 70.163321 0.12431693E+04 0.37381351E+05 13.729001 11.124995 0.242120 1.880111 0.999512 47.316438 145.728651 0.545608 0.373337 -1.111939 -0.063299 0.007627 0.081224 0.103258 0.054123 0.033034 -0.051022 -0.028187 -0.052135 -0.092541 0.021249 0.071292 15.674218 15.567555 -1.635711 -2.154911 13.809503 2.382745 17.645597 0.012208 8 P 7.776793 4.734563 1.669598 1.304921 71.566877 0.12552690E+04 0.37843202E+05 13.901190 11.183003 0.356830 1.900806 0.999837 48.568433 149.862902 0.543806 0.373604 -1.111549 -0.052526 0.055946 -0.092410 0.120119 -0.027543 -0.041261 -0.025279 -0.080930 -0.365123 -0.137044 0.026554 0.110490 16.060952 15.062705 -0.908776 1.200978 12.022965 1.410094 21.097186 0.020207 9 P 3.216128 12.074530 14.564046 1.363354 70.163317 0.12431692E+04 0.37381349E+05 13.729000 11.124994 0.242120 1.880111 0.999512 47.316435 145.728640 0.545608 0.373337 -1.111939 -0.063299 -0.007627 -0.081225 0.103258 -0.054123 -0.033034 -0.051022 -0.028187 -0.052135 -0.092541 0.021249 0.071292 15.674218 15.567554 1.635711 2.154911 13.809503 2.382745 17.645596 0.012208 10 P 3.819943 1.630637 25.687402 1.304921 71.566881 0.12552687E+04 0.37843190E+05 13.901190 11.183001 0.356830 1.900805 0.999837 48.568435 149.862911 0.543806 0.373604 -1.111549 -0.052526 -0.055946 0.092410 0.120119 0.027543 0.041261 -0.025279 -0.080930 -0.365122 -0.137043 0.026553 0.110490 16.060954 15.062704 0.908775 -1.200982 12.022964 1.410093 21.097195 0.020208 11 P 0.740722 0.655870 0.885546 1.363354 70.163320 0.12431692E+04 0.37381349E+05 13.729001 11.124995 0.242120 1.880111 0.999512 47.316438 145.728656 0.545608 0.373337 -1.111939 0.063298 0.007627 -0.081224 0.103258 -0.054123 0.033034 0.051022 -0.028187 -0.052135 -0.092541 0.021249 0.071292 15.674219 15.567555 1.635711 -2.154910 13.809504 -2.382746 17.645598 0.012207 12 P 0.136907 11.099763 12.008902 1.304921 71.566875 0.12552686E+04 0.37843185E+05 13.901189 11.183000 0.356831 1.900806 0.999837 48.568429 149.862880 0.543806 0.373604 -1.111549 0.052526 0.055946 0.092410 0.120119 0.027542 -0.041261 0.025279 -0.080930 -0.365123 -0.137044 0.026553 0.110490 16.060952 15.062702 0.908776 1.200981 12.022963 -1.410092 21.097191 0.020207 13 H 1.033529 11.496824 24.949584 0.157534 1.030905 0.78317702E+01 0.75931503E+02 1.649361 1.605155 -1.016860 2.409913 0.997740 3.280828 8.915921 0.512081 1.233687 -0.720609 0.011180 -0.011190 0.011291 0.019434 -0.004779 0.001490 -0.007119 0.002728 0.005187 -0.008676 -0.000498 0.009174 1.650491 1.511999 -0.137527 0.275758 1.463443 -0.172984 1.976029 0.000005 14 H 0.331584 0.152765 24.569322 0.159036 0.995808 0.73570690E+01 0.70904644E+02 1.673093 1.603628 -0.861404 2.481097 0.999177 3.352741 9.375504 0.484845 1.310792 -0.702945 -0.000312 0.017474 0.005695 0.018381 -0.000368 -0.005062 -0.000055 -0.010926 -0.001987 -0.008439 0.002629 0.005810 1.703429 1.440209 -0.208961 -0.097506 2.049264 0.399644 1.620814 0.000285 15 H 7.636721 11.504462 24.033124 0.141549 1.049571 0.78893461E+01 0.76200535E+02 1.628733 1.578086 -0.888755 2.446956 0.999453 3.286063 8.751145 0.535719 1.183727 -0.732198 -0.006444 -0.008666 -0.008067 0.013480 0.005266 0.001899 -0.000922 0.005869 0.008773 -0.007781 0.002552 0.005229 1.632521 1.967451 0.314140 0.179166 1.510219 0.158129 1.419894 -0.000018 16 H 6.966430 10.660437 20.602557 0.159211 0.877473 0.66684346E+01 0.62978144E+02 1.562078 1.547607 -0.842776 2.495004 0.999191 3.335557 9.363913 0.481517 1.346879 -0.695194 0.010879 0.003823 -0.014076 0.018197 0.002196 -0.002273 0.001832 -0.003372 0.012699 -0.005707 0.000573 0.005134 1.554905 1.540015 0.243059 -0.191513 1.676659 -0.263168 1.448040 -0.000008 17 H 5.560166 10.475846 21.343931 0.154080 0.952365 0.69425557E+01 0.66504788E+02 1.667038 1.589067 -1.109757 2.356021 0.997318 3.553931 10.184528 0.468788 1.363943 -0.690153 -0.014454 0.002014 0.000901 0.014622 -0.000861 -0.003806 0.004029 -0.001747 -0.009692 -0.006623 0.000637 0.005986 1.710185 2.251342 -0.380802 -0.046119 1.617798 0.042406 1.261415 -0.000008 18 H 6.913408 10.035374 22.077099 0.150476 1.003501 0.79593898E+01 0.78578013E+02 1.699780 1.682351 -1.134313 2.339996 0.997259 3.597109 10.327740 0.465265 1.333474 -0.696868 0.009643 -0.006071 0.010210 0.015300 0.002766 0.000478 -0.001286 -0.007263 0.009646 -0.006253 0.002052 0.004200 1.683907 1.728096 -0.008830 0.390954 1.498086 0.022663 1.825539 -0.000002 19 H 4.028073 8.733054 22.744610 0.101552 1.184494 0.89652697E+01 0.91284530E+02 1.887391 1.776004 -1.296371 2.243012 0.993892 3.970167 11.619107 0.455949 1.319338 -0.697937 0.012733 0.030570 -0.014720 0.036240 0.013574 0.003052 -0.007136 0.006129 -0.023767 -0.016541 -0.001515 0.018056 1.937524 1.845204 0.229403 -0.207061 2.099568 -0.503133 1.867801 0.000004 20 H 6.125204 8.911280 19.478184 0.070743 1.795163 0.16466558E+02 0.19085233E+03 2.303189 2.252160 -1.123549 2.264063 0.995486 4.400043 12.767511 0.457493 1.155120 -0.737900 0.019304 0.030069 -0.060121 0.069938 -0.004164 -0.005551 -0.001471 -0.005045 0.048695 -0.014013 -0.003339 0.017352 2.305274 2.121665 -0.155871 0.504433 1.987172 -0.154756 2.806986 -0.000031 21 H 0.063310 5.881445 24.156231 0.145572 0.634532 0.39745057E+01 0.32741212E+02 1.213983 1.166143 -0.929811 2.481172 0.999796 2.817746 7.213762 0.579486 1.283073 -0.708834 -0.009297 -0.020409 0.017068 0.028183 0.001912 0.005497 -0.005836 -0.001289 -0.000169 -0.009045 0.001879 0.007166 1.227136 1.228331 0.132239 -0.095592 1.189719 -0.222035 1.263358 0.000116 22 H 3.711525 11.724698 18.985758 0.124869 0.656912 0.42375801E+01 0.35898022E+02 1.298507 1.246630 -0.955351 2.449866 0.999778 3.120443 8.423148 0.525733 1.375272 -0.688380 0.009148 0.022448 -0.013007 0.027510 0.002789 -0.003157 0.005218 -0.007880 0.012067 -0.008699 0.000366 0.008333 1.320638 1.183592 0.145563 -0.136949 1.504654 -0.195344 1.273670 0.000002 23 H 2.168354 6.836225 19.631383 0.115572 0.964631 0.70440739E+01 0.68019496E+02 1.698623 1.617202 -1.200187 2.308138 0.994634 3.757086 10.965458 0.455576 1.392310 -0.683614 -0.019996 -0.025566 0.015928 0.036155 0.008917 -0.003453 0.000441 -0.015333 -0.003268 -0.012211 -0.000176 0.012388 1.738459 1.616905 0.263168 -0.237623 1.960426 -0.269465 1.638045 -0.000001 24 H 5.602900 8.096534 21.229032 0.051810 1.476384 0.12819047E+02 0.14237270E+03 2.150738 2.085925 -1.446376 2.116564 0.992335 4.810206 14.583074 0.433274 1.272837 -0.705989 -0.028652 -0.020558 0.042136 0.054945 0.007744 -0.006997 -0.001980 -0.007810 -0.035940 -0.014926 -0.000822 0.015748 2.185648 2.444666 0.382283 -0.330913 2.264997 -0.303462 1.847282 -0.000020 25 H 5.230956 7.765544 24.457158 0.112263 1.121617 0.82417679E+01 0.81075584E+02 1.747356 1.652364 -1.001046 2.406755 0.997463 3.437539 9.464362 0.501203 1.242288 -0.718089 0.036386 0.014061 0.006301 0.039514 0.009039 0.005873 -0.009344 0.005491 -0.020927 -0.017495 0.004508 0.012987 1.779072 2.309799 0.207725 0.153044 1.479550 -0.023181 1.547867 -0.000016 26 H 2.880587 6.365200 17.508480 0.104624 1.108346 0.83092731E+01 0.82104770E+02 1.747467 1.669142 -0.924654 2.428493 0.998370 3.529376 9.816105 0.492999 1.257347 -0.714200 -0.010214 -0.038782 -0.006302 0.040596 0.005839 -0.004132 0.001671 -0.028395 0.000064 -0.016522 0.001133 0.015388 1.766728 1.512589 0.119078 0.001730 2.159947 0.253934 1.627647 -0.000056 27 H 6.512975 6.492504 22.241241 0.093998 1.633262 0.13383894E+02 0.14918675E+03 2.234161 2.076625 -1.347055 2.148453 0.996312 4.676655 13.876087 0.454772 1.208273 -0.720369 -0.044345 -0.015292 -0.016231 0.049636 0.009161 0.007382 -0.015673 0.022159 -0.002669 -0.025870 0.010600 0.015271 2.347095 3.161742 0.498676 0.387431 2.039567 0.106000 1.839976 -0.000041 28 H 4.194261 10.273433 17.098125 0.112542 1.095793 0.82753033E+01 0.83297555E+02 1.853797 1.754233 -1.451625 2.183694 0.991515 4.018479 12.024014 0.436351 1.394511 -0.682481 0.014632 0.031035 -0.016234 0.037958 0.004868 -0.005816 0.003472 -0.007266 0.005869 -0.010670 0.004838 0.005833 1.896956 1.600571 0.303911 -0.258558 2.131450 -0.395844 1.958846 -0.000300 29 H 0.965471 12.386679 22.186527 0.098110 1.028615 0.79616958E+01 0.78907051E+02 1.744197 1.694411 -1.138853 2.321870 0.995277 3.855710 11.230905 0.457018 1.352269 -0.691789 -0.030661 -0.007006 -0.032910 0.045521 -0.001656 0.008035 0.007778 0.010331 0.022764 -0.013596 -0.000886 0.014482 1.749022 1.650167 -0.210527 0.288862 1.620451 -0.236554 1.976447 -0.000002 30 H 2.255405 12.361218 23.362878 0.087171 1.016166 0.76653247E+01 0.75361340E+02 1.738105 1.667394 -1.165333 2.309978 0.994470 3.870323 11.281276 0.458048 1.360120 -0.689793 0.028386 -0.008370 0.034913 0.045768 -0.008022 0.004120 0.005911 0.013302 -0.013144 -0.013684 0.000972 0.012712 1.764725 2.064611 0.358186 0.248441 1.585250 0.235433 1.644313 -0.000038 31 H 2.025907 5.537724 25.442010 0.124713 0.900625 0.63455256E+01 0.59459889E+02 1.605703 1.523219 -1.025002 2.408048 0.997465 3.463731 9.830934 0.476717 1.371161 -0.688948 -0.022339 -0.028489 0.017801 0.040342 0.008790 0.000759 -0.005638 0.006549 -0.016775 -0.011306 -0.001269 0.012576 1.639409 1.525308 0.164145 -0.138301 1.657047 -0.381507 1.735871 -0.000284 32 H 3.141739 12.259375 20.955462 0.124777 0.844269 0.59246115E+01 0.55145522E+02 1.592808 1.513124 -1.274009 2.283900 0.995233 3.687793 10.794756 0.454083 1.449174 -0.672408 0.017650 0.026068 0.006983 0.032246 0.009564 -0.007231 -0.002218 -0.010636 0.020018 -0.015530 0.002338 0.013192 1.640671 1.413356 0.172805 0.029006 2.065126 0.261905 1.443531 -0.000028 33 H 3.695698 5.983288 15.073707 0.459268 0.382883 0.22064630E+01 0.15833875E+02 0.914757 0.907420 -1.216121 2.530445 0.999977 1.786165 4.397512 0.609908 1.399431 -0.687296 -0.019012 -0.021737 -0.007160 0.029753 0.009937 0.003873 0.005044 -0.000307 -0.039620 -0.014542 -0.003284 0.017827 0.909175 0.956031 0.109665 0.026069 0.916768 0.026660 0.854725 0.000031 34 H 5.848224 6.747112 0.355641 0.463023 0.291727 0.15151307E+01 0.10043857E+02 0.788389 0.768432 -1.342043 2.441873 0.999995 1.900787 4.718578 0.632212 1.461479 -0.669981 0.004167 0.001943 0.009237 0.010318 0.003386 0.002073 0.000046 -0.011058 -0.000077 -0.007034 0.000479 0.006555 0.799378 0.810539 -0.027418 0.137530 0.689962 -0.013039 0.897633 -0.000098 35 H 2.923321 1.233576 11.271084 0.157534 1.030903 0.78317575E+01 0.75931358E+02 1.649360 1.605154 -1.016859 2.409914 0.997740 3.280826 8.915918 0.512081 1.233689 -0.720609 -0.011180 0.011190 0.011291 0.019434 -0.004779 -0.001490 0.007119 0.002728 0.005187 -0.008676 -0.000498 0.009174 1.650490 1.512000 -0.137527 -0.275758 1.463443 0.172984 1.976028 0.000005 36 H 3.625266 12.577635 10.890822 0.159036 0.995808 0.73570682E+01 0.70904630E+02 1.673092 1.603627 -0.861404 2.481097 0.999177 3.352741 9.375502 0.484845 1.310791 -0.702945 0.000312 -0.017474 0.005695 0.018381 -0.000368 0.005062 0.000055 -0.010926 -0.001987 -0.008439 0.002629 0.005810 1.703428 1.440208 -0.208961 0.097506 2.049263 -0.399644 1.620812 0.000285 37 H 4.233829 1.225938 10.354625 0.141549 1.049571 0.78893438E+01 0.76200502E+02 1.628733 1.578085 -0.888754 2.446956 0.999453 3.286063 8.751143 0.535720 1.183727 -0.732198 0.006444 0.008666 -0.008067 0.013480 0.005265 -0.001899 0.000922 0.005869 0.008773 -0.007781 0.002552 0.005229 1.632521 1.967450 0.314140 -0.179166 1.510219 -0.158129 1.419893 -0.000018 38 H 4.904120 2.069963 6.924057 0.159211 0.877472 0.66684305E+01 0.62978099E+02 1.562078 1.547607 -0.842776 2.495004 0.999191 3.335556 9.363912 0.481517 1.346880 -0.695194 -0.010879 -0.003823 -0.014076 0.018197 0.002196 0.002273 -0.001832 -0.003372 0.012699 -0.005707 0.000573 0.005134 1.554905 1.540015 0.243059 0.191513 1.676660 0.263168 1.448040 -0.000008 39 H 6.310384 2.254554 7.665431 0.154080 0.952365 0.69425597E+01 0.66504833E+02 1.667038 1.589067 -1.109757 2.356021 0.997318 3.553932 10.184530 0.468788 1.363943 -0.690153 0.014454 -0.002014 0.000901 0.014622 -0.000861 0.003806 -0.004029 -0.001747 -0.009692 -0.006623 0.000637 0.005986 1.710185 2.251342 -0.380802 0.046119 1.617798 -0.042406 1.261415 -0.000008 40 H 4.957142 2.695026 8.398599 0.150476 1.003501 0.79593846E+01 0.78577953E+02 1.699780 1.682351 -1.134312 2.339996 0.997259 3.597108 10.327738 0.465265 1.333475 -0.696868 -0.009643 0.006071 0.010210 0.015300 0.002766 -0.000478 0.001286 -0.007263 0.009646 -0.006253 0.002052 0.004200 1.683907 1.728096 -0.008830 -0.390953 1.498086 -0.022663 1.825539 -0.000002 41 H 7.842477 3.997346 9.066110 0.101552 1.184493 0.89652633E+01 0.91284455E+02 1.887391 1.776004 -1.296371 2.243012 0.993892 3.970166 11.619106 0.455949 1.319338 -0.697937 -0.012733 -0.030570 -0.014720 0.036240 0.013574 -0.003052 0.007136 0.006129 -0.023767 -0.016541 -0.001515 0.018056 1.937524 1.845204 0.229403 0.207061 2.099568 0.503133 1.867801 0.000004 42 H 5.745346 3.819120 5.799684 0.070743 1.795162 0.16466542E+02 0.19085208E+03 2.303188 2.252159 -1.123547 2.264064 0.995487 4.400041 12.767503 0.457493 1.155120 -0.737900 -0.019304 -0.030069 -0.060121 0.069938 -0.004164 0.005551 0.001471 -0.005045 0.048696 -0.014013 -0.003339 0.017352 2.305273 2.121664 -0.155871 -0.504432 1.987171 0.154756 2.806985 -0.000031 43 H 3.893540 6.848955 10.477731 0.145572 0.634532 0.39745061E+01 0.32741216E+02 1.213983 1.166142 -0.929812 2.481172 0.999796 2.817746 7.213761 0.579486 1.283073 -0.708834 0.009297 0.020409 0.017068 0.028183 0.001912 -0.005497 0.005836 -0.001289 -0.000169 -0.009045 0.001879 0.007166 1.227136 1.228331 0.132239 0.095592 1.189719 0.222035 1.263358 0.000116 44 H 0.245325 1.005702 5.307258 0.124869 0.656913 0.42375831E+01 0.35898052E+02 1.298508 1.246630 -0.955351 2.449866 0.999778 3.120444 8.423150 0.525733 1.375271 -0.688380 -0.009148 -0.022448 -0.013007 0.027510 0.002789 0.003157 -0.005218 -0.007880 0.012067 -0.008699 0.000366 0.008333 1.320639 1.183592 0.145563 0.136949 1.504654 0.195344 1.273670 0.000002 45 H 1.788496 5.894175 5.952883 0.115571 0.964631 0.70440776E+01 0.68019537E+02 1.698623 1.617202 -1.200187 2.308138 0.994634 3.757087 10.965459 0.455576 1.392310 -0.683614 0.019996 0.025566 0.015928 0.036155 0.008917 0.003453 -0.000441 -0.015333 -0.003268 -0.012211 -0.000176 0.012388 1.738459 1.616905 0.263168 0.237623 1.960427 0.269465 1.638045 -0.000001 46 H 6.267650 4.633866 7.550532 0.051810 1.476383 0.12819035E+02 0.14237254E+03 2.150737 2.085924 -1.446376 2.116564 0.992335 4.810204 14.583068 0.433273 1.272838 -0.705989 0.028652 0.020558 0.042136 0.054945 0.007744 0.006997 0.001980 -0.007811 -0.035940 -0.014926 -0.000822 0.015748 2.185647 2.444665 0.382283 0.330913 2.264996 0.303462 1.847281 -0.000020 47 H 6.639594 4.964856 10.778658 0.112263 1.121617 0.82417731E+01 0.81075650E+02 1.747357 1.652365 -1.001047 2.406755 0.997463 3.437540 9.464366 0.501203 1.242288 -0.718089 -0.036386 -0.014061 0.006301 0.039514 0.009039 -0.005873 0.009344 0.005491 -0.020927 -0.017495 0.004508 0.012987 1.779072 2.309800 0.207725 -0.153044 1.479550 0.023181 1.547867 -0.000016 48 H 1.076263 6.365200 3.829980 0.104623 1.108346 0.83092689E+01 0.82104714E+02 1.747466 1.669142 -0.924653 2.428494 0.998370 3.529375 9.816100 0.492999 1.257347 -0.714200 0.010214 0.038782 -0.006302 0.040596 0.005839 0.004132 -0.001671 -0.028395 0.000064 -0.016522 0.001133 0.015389 1.766727 1.512589 0.119078 -0.001730 2.159946 -0.253934 1.627647 -0.000056 49 H 5.357575 6.237896 8.562741 0.093999 1.633261 0.13383891E+02 0.14918670E+03 2.234161 2.076625 -1.347055 2.148453 0.996312 4.676654 13.876083 0.454772 1.208273 -0.720369 0.044345 0.015292 -0.016231 0.049636 0.009161 -0.007382 0.015673 0.022159 -0.002669 -0.025870 0.010600 0.015271 2.347094 3.161741 0.498676 -0.387430 2.039567 -0.106000 1.839975 -0.000041 50 H 7.676289 2.456967 3.419625 0.112542 1.095794 0.82753122E+01 0.83297665E+02 1.853798 1.754234 -1.451626 2.183693 0.991515 4.018481 12.024021 0.436351 1.394511 -0.682481 -0.014632 -0.031035 -0.016234 0.037958 0.004868 0.005816 -0.003472 -0.007266 0.005869 -0.010670 0.004838 0.005833 1.896957 1.600571 0.303911 0.258558 2.131452 0.395844 1.958847 -0.000300 51 H 2.991379 0.343721 8.508027 0.098110 1.028614 0.79616909E+01 0.78906991E+02 1.744197 1.694410 -1.138853 2.321870 0.995277 3.855709 11.230902 0.457018 1.352269 -0.691789 0.030661 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2.038375 0.997985 32.642427 95.026417 0.653081 0.387871 -1.083763 0.005784 0.068978 0.035831 0.077944 -0.001925 0.004223 0.014134 -0.029527 -0.033067 -0.018726 -0.006989 0.025715 7.764327 8.093943 0.652702 -0.364618 9.614953 0.451789 5.584085 0.000004 197 O 7.608231 8.072347 20.483827 -0.249759 28.303004 0.41077906E+03 0.92462354E+04 7.460626 6.314479 0.136191 2.143121 0.998582 23.950517 61.217468 0.747569 0.363997 -1.133363 -0.073064 0.045792 0.145866 0.169447 -0.114885 0.061798 -0.035113 0.131280 0.001032 -0.132490 -0.030677 0.163167 8.219254 11.713889 -2.899266 2.519139 6.241286 -0.948398 6.702588 0.000089 198 O 3.705986 5.069245 0.059638 -0.797027 45.339178 0.77875791E+03 0.20472701E+05 9.990862 8.584266 0.095640 2.037752 0.995917 31.054727 84.480613 0.656596 0.354842 -1.145955 -0.056198 0.016525 0.036643 0.069094 0.001827 -0.006539 0.005982 0.051378 -0.028271 -0.023858 -0.007604 0.031462 10.870514 11.386975 3.330864 -3.510344 9.552083 -3.023977 11.672484 0.037850 199 O 5.376568 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6.914999 6.358085 -0.071658 2.045845 0.997495 27.052980 70.431456 0.741588 0.364073 -1.128289 0.040543 -0.058741 -0.042897 0.083273 0.036733 -0.025454 -0.031218 -0.023034 0.000368 -0.038788 -0.025059 0.063847 7.243191 6.455647 0.853276 -2.528767 6.542286 -1.165078 8.731641 0.002136 208 O 2.228498 2.024134 8.946013 -0.226589 28.939655 0.38793945E+03 0.85917324E+04 7.580608 6.105160 0.310809 2.218099 0.998686 23.171846 58.384029 0.767587 0.360298 -1.138432 -0.025054 -0.144008 -0.082790 0.167989 -0.063109 0.074539 -0.106846 -0.131462 0.092725 -0.119268 -0.064154 0.183422 8.613468 5.777421 -2.456622 2.577705 11.061712 -4.412401 9.001271 0.000306 209 O 0.978133 4.383077 0.739460 -0.801225 48.322768 0.80902945E+03 0.21483304E+05 10.440781 8.743678 0.097562 2.032030 0.997029 31.320406 85.776664 0.650900 0.354369 -1.145747 0.045416 0.012070 -0.067215 0.082013 0.007791 -0.034986 -0.002907 -0.022076 0.005912 -0.041053 0.008118 0.032934 11.732869 15.327477 -2.537034 -5.766954 7.768456 1.804668 12.102674 0.064689 210 O 6.510601 3.987161 1.351983 -0.763257 39.481914 0.72328999E+03 0.18696580E+05 9.210365 8.331135 0.107569 2.052916 0.995301 30.476327 82.644797 0.658460 0.359855 -1.140105 -0.090044 -0.034320 0.030146 0.100968 0.023346 0.017355 0.002417 -0.029557 -0.089644 -0.038785 -0.005345 0.044130 10.001647 11.601095 1.862698 3.512304 7.759642 1.680307 10.644202 0.050425 211 O 6.123621 7.927220 12.216542 -0.797228 40.336881 0.74281497E+03 0.19254002E+05 9.143004 8.311286 0.380962 2.136726 0.997913 30.528883 81.846773 0.677608 0.348728 -1.153603 -0.039915 0.016437 -0.067929 0.080484 0.006099 0.029403 -0.008007 0.000136 0.031126 -0.031405 -0.001815 0.033220 9.657788 10.607719 -3.624087 0.018308 9.889625 0.246566 8.476018 0.039671 212 O 7.497439 6.278633 1.529803 -0.670500 23.862643 0.40551697E+03 0.90754671E+04 6.463824 6.162453 0.391780 2.238647 0.995173 25.507392 64.475582 0.779322 0.351180 -1.146458 -0.072788 -0.008429 -0.002486 0.073316 0.028827 -0.007002 -0.026595 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70.431443 0.741588 0.364073 -1.128289 0.040543 0.058741 0.042897 0.083273 -0.036733 0.025455 -0.031218 -0.023034 0.000368 -0.038788 -0.025059 0.063847 7.243189 6.455645 -0.853275 2.528766 6.542283 -1.165078 8.731639 0.002136 216 O 6.185348 4.341066 18.410987 -0.226589 28.939660 0.38793948E+03 0.85917334E+04 7.580609 6.105161 0.310809 2.218099 0.998686 23.171846 58.384030 0.767587 0.360298 -1.138432 -0.025054 0.144008 0.082790 0.167989 0.063109 -0.074539 -0.106846 -0.131462 0.092725 -0.119268 -0.064154 0.183422 8.613470 5.777422 2.456624 -2.577706 11.061715 -4.412403 9.001273 0.000306 217 O 4.934983 1.982123 26.617540 -0.801225 48.322766 0.80902938E+03 0.21483301E+05 10.440780 8.743677 0.097562 2.032030 0.997029 31.320405 85.776658 0.650900 0.354369 -1.145747 0.045416 -0.012070 0.067215 0.082013 -0.007791 0.034987 -0.002907 -0.022076 0.005913 -0.041053 0.008118 0.032934 11.732869 15.327475 2.537033 5.766954 7.768455 1.804668 12.102676 0.064688 218 O 2.553751 2.378039 26.005017 -0.763257 39.481926 0.72329020E+03 0.18696586E+05 9.210367 8.331136 0.107569 2.052916 0.995301 30.476331 82.644811 0.658460 0.359855 -1.140105 -0.090044 0.034320 -0.030146 0.100968 -0.023346 -0.017355 0.002417 -0.029557 -0.089644 -0.038785 -0.005345 0.044130 10.001649 11.601098 -1.862698 -3.512307 7.759643 1.680308 10.644206 0.050425 219 O 2.166771 11.168380 15.140458 -0.797229 40.336909 0.74281561E+03 0.19254023E+05 9.143010 8.311291 0.380958 2.136725 0.997913 30.528891 81.846814 0.677608 0.348728 -1.153603 -0.039915 -0.016437 0.067929 0.080484 -0.006099 -0.029403 -0.008007 0.000136 0.031127 -0.031405 -0.001815 0.033220 9.657794 10.607726 3.624090 -0.018308 9.889632 0.246567 8.476024 0.039671 220 O 3.540589 0.086567 25.827197 -0.670500 23.862641 0.40551691E+03 0.90754653E+04 6.463823 6.162452 0.391780 2.238647 0.995173 25.507392 64.475578 0.779322 0.351180 -1.146458 -0.072788 0.008429 0.002486 0.073316 -0.028827 0.007002 -0.026595 -0.051651 -0.165659 -0.061382 -0.010727 0.072109 6.520566 6.097413 0.642179 -0.267576 7.764856 -0.203438 5.699431 0.002419 221 O 3.651381 11.023253 6.873173 -0.249759 28.302999 0.41077896E+03 0.92462323E+04 7.460624 6.314478 0.136192 2.143121 0.998582 23.950515 61.217457 0.747569 0.363997 -1.133364 -0.073064 -0.045792 -0.145866 0.169447 0.114885 -0.061798 -0.035113 0.131280 0.001032 -0.132490 -0.030677 0.163167 8.219253 11.713887 2.899265 -2.519138 6.241284 -0.948398 6.702587 0.000090 222 O 7.662836 1.295955 27.297362 -0.797027 45.339190 0.77875811E+03 0.20472708E+05 9.990864 8.584268 0.095640 2.037752 0.995917 31.054730 84.480627 0.656596 0.354842 -1.145955 -0.056198 -0.016525 -0.036643 0.069094 -0.001827 0.006539 0.005982 0.051378 -0.028271 -0.023858 -0.007604 0.031462 10.870517 11.386978 -3.330865 3.510346 9.552086 -3.023978 11.672487 0.037850 223 O 1.419718 12.142256 0.193140 -0.737940 25.362505 0.41638483E+03 0.94460329E+04 6.914996 6.358083 -0.071657 2.045846 0.997495 27.052976 70.431435 0.741588 0.364073 -1.128289 -0.040543 -0.058741 0.042897 0.083273 -0.036733 -0.025454 0.031218 -0.023034 0.000368 -0.038788 -0.025059 0.063847 7.243188 6.455644 -0.853275 -2.528765 6.542283 1.165077 8.731637 0.002136 224 O 5.685202 8.389334 4.732487 -0.226590 28.939661 0.38793951E+03 0.85917340E+04 7.580610 6.105161 0.310808 2.218099 0.998686 23.171846 58.384033 0.767587 0.360298 -1.138432 0.025054 -0.144008 0.082790 0.167989 0.063109 0.074539 0.106846 -0.131462 0.092725 -0.119268 -0.064154 0.183422 8.613471 5.777423 2.456624 2.577706 11.061715 4.412403 9.001274 0.000306 225 O 6.935567 10.748277 12.939040 -0.801224 48.322757 0.80902920E+03 0.21483295E+05 10.440779 8.743676 0.097562 2.032030 0.997029 31.320402 85.776648 0.650900 0.354369 -1.145747 -0.045416 0.012070 0.067215 0.082013 -0.007791 -0.034986 0.002907 -0.022076 0.005912 -0.041053 0.008118 0.032934 11.732867 15.327472 2.537033 -5.766953 7.768454 -1.804668 12.102675 0.064688 226 O 1.403099 10.352361 12.326517 -0.763257 39.481912 0.72328988E+03 0.18696576E+05 9.210365 8.331134 0.107568 2.052916 0.995301 30.476324 82.644787 0.658460 0.359855 -1.140105 0.090044 -0.034320 -0.030146 0.100968 -0.023346 0.017355 -0.002417 -0.029557 -0.089644 -0.038785 -0.005345 0.044130 10.001647 11.601095 -1.862698 3.512305 7.759642 -1.680307 10.644203 0.050425 227 O 1.790079 1.562020 1.461958 -0.797229 40.336908 0.74281558E+03 0.19254022E+05 9.143010 8.311290 0.380960 2.136725 0.997913 30.528892 81.846814 0.677608 0.348728 -1.153603 0.039915 0.016437 0.067929 0.080484 -0.006099 0.029403 0.008006 0.000136 0.031126 -0.031405 -0.001815 0.033220 9.657794 10.607726 3.624090 0.018308 9.889631 -0.246567 8.476024 0.039671 228 O 0.416261 12.643833 12.148697 -0.670500 23.862643 0.40551696E+03 0.90754666E+04 6.463824 6.162453 0.391780 2.238647 0.995173 25.507392 64.475580 0.779322 0.351180 -1.146458 0.072788 -0.008429 0.002486 0.073316 -0.028827 -0.007002 0.026595 -0.051651 -0.165659 -0.061382 -0.010727 0.072109 6.520567 6.097413 0.642180 0.267576 7.764857 0.203438 5.699432 0.002419 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 20.000004 The total net atomic charge of the unit cell is -0.000003 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= 17584 The rms potential error without charges in kcal/mol is= 2.37424 The rms potential error with partial charges in kcal/mol is= 0.50960 The RRMSE value at monopole order= 0.21464 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.51109 The RRMSE value at monopole order with cloud penetration is= 0.21526 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.41766 The RRMSE value at dipole order= 0.17591 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.40205 The RRMSE value at dipole order with cloud penetration= 0.16934 ****************************************************** 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.