156 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.161100 0.000000 0.000000 }, { -1.046937 10.195387 0.000000 }, { 0.000000 0.000000 20.578200 }] Th -0.142487 1.306437 8.373270 2.422973 Th 9.912406 1.747999 3.858824 2.435697 Th -0.380982 3.791257 18.662370 2.422977 Th -0.274774 3.349694 14.147924 2.435716 Th -0.904450 8.888950 12.204930 2.422985 Th -0.798243 8.447388 16.719376 2.435706 Th -0.665955 6.404130 1.915830 2.422958 Th 9.388937 6.845693 6.430276 2.435700 P 7.794540 3.373654 6.349815 1.335732 P 1.079358 8.890377 8.957896 1.321571 P 1.443157 3.980075 6.303103 1.337495 P 7.453862 8.171603 8.993291 1.305008 P 1.843091 1.724040 16.638915 1.335737 P 7.511337 6.402703 19.246996 1.321569 P 8.194474 1.117618 16.592203 1.337512 P 1.136833 7.121478 19.282391 1.305009 P 1.319623 6.821733 14.228385 1.335736 P 8.034805 1.305010 11.620304 1.321585 P 7.671006 6.215312 14.275097 1.337518 P 1.660301 2.023784 11.584909 1.304998 P 7.271072 8.471347 3.939285 1.335705 P 1.602826 3.792684 1.331204 1.321565 P 0.919689 9.077769 3.985997 1.337486 P 7.977330 3.073909 1.295809 1.304987 H 3.147946 8.826147 6.973952 0.114616 H 5.453586 8.528441 6.998646 0.112941 H 5.405960 8.250107 11.029915 0.115238 H 3.079264 8.554949 11.038146 0.122743 H 5.583377 1.594559 6.706435 0.111390 H 3.267403 1.814779 6.698204 0.117475 H 3.649496 5.802195 6.056164 0.110146 H 5.972090 5.576877 6.033528 0.111681 H 5.442749 6.466934 17.263052 0.114617 H 3.137108 6.764639 17.287746 0.112942 H 3.184735 7.042973 0.740815 0.115243 H 5.511431 6.738131 0.749046 0.122746 H 4.054254 3.503135 16.995535 0.111392 H 6.370228 3.282915 16.987304 0.117479 H 4.941199 9.490886 16.345264 0.110150 H 2.618605 9.716204 16.322628 0.111686 H 5.966217 1.369240 13.604248 0.114621 H 3.660577 1.666946 13.579554 0.112945 H 3.708203 1.945280 9.548285 0.115245 H 6.034899 1.640438 9.540054 0.122751 H 3.530786 8.600828 13.871765 0.111391 H 5.846760 8.380608 13.879996 0.117478 H 5.464667 4.393192 14.522036 0.110147 H 3.142073 4.618510 14.544672 0.111684 H 3.671414 3.728453 3.315148 0.114616 H 5.977055 3.430748 3.290454 0.112940 H 5.929428 3.152414 19.837385 0.115237 H 3.602732 3.457256 19.829154 0.122743 H 5.059909 6.692252 3.582665 0.111392 H 2.743935 6.912472 3.590896 0.117477 H 4.172964 0.704501 4.232936 0.110147 H 6.495558 0.479183 4.255572 0.111683 C 2.879434 8.709919 9.000905 -0.128634 C 3.601888 8.709919 7.799138 -0.058338 C 4.972831 8.539656 7.817658 -0.067323 C 5.654087 8.386725 9.011194 -0.124822 C 4.942945 8.375510 10.210903 -0.057474 C 3.557568 8.547812 10.217076 -0.065577 C 6.006897 3.575522 6.375126 -0.140371 C 5.188988 2.446893 6.568561 -0.072518 C 3.815016 2.577394 6.556215 -0.068362 C 3.222164 3.838563 6.333970 -0.145041 C 4.039537 4.942724 6.169344 -0.062716 C 5.424582 4.813242 6.171402 -0.058359 C 5.711260 6.583161 19.290005 -0.128622 C 4.988806 6.583161 18.088238 -0.058345 C 3.617864 6.753424 18.106758 -0.067332 C 2.936608 6.906355 19.300294 -0.124808 C 3.647749 6.917570 20.500003 -0.057479 C 5.033126 6.745268 20.506176 -0.065581 C 3.630734 1.522171 16.664226 -0.140400 C 4.448643 2.650801 16.857661 -0.072504 C 5.822616 2.520300 16.845315 -0.068346 C 6.415468 1.259130 16.623070 -0.145075 C 5.598094 0.154970 16.458444 -0.062705 C 4.213050 0.284451 16.460502 -0.058352 C 6.234729 1.485468 11.577295 -0.128633 C 5.512275 1.485468 12.779062 -0.058352 C 4.141332 1.655731 12.760542 -0.067333 C 3.460076 1.808662 11.567006 -0.124823 C 4.171218 1.819877 10.367297 -0.057485 C 5.556595 1.647575 10.361124 -0.065583 C 3.107266 6.619865 14.203074 -0.140407 C 3.925175 7.748494 14.009639 -0.072503 C 5.299147 7.617993 14.021985 -0.068346 C 5.891999 6.356824 14.244230 -0.145082 C 5.074626 5.252663 14.408856 -0.062703 C 3.689581 5.382145 14.406798 -0.058352 C 3.402903 3.612226 1.288195 -0.128627 C 4.125357 3.612226 2.489962 -0.058344 C 5.496299 3.441963 2.471442 -0.067330 C 6.177555 3.289032 1.277906 -0.124813 C 5.466414 3.277817 0.078197 -0.057484 C 4.081037 3.450119 0.072024 -0.065582 C 5.483429 8.673216 3.913974 -0.140361 C 4.665520 7.544586 3.720539 -0.072517 C 3.291547 7.675087 3.732885 -0.068359 C 2.698695 8.936257 3.955130 -0.145035 C 3.516069 10.040417 4.119756 -0.062710 C 4.901113 9.910936 4.117698 -0.058357 O 8.148608 2.717071 5.012850 -0.802880 O 8.161898 2.488694 7.560431 -0.791291 O 8.392762 4.772461 6.490364 -0.793729 O 1.796994 -0.034664 8.210702 -0.787010 O 0.556883 8.954608 10.387875 -0.809289 O 0.543032 7.654697 8.229222 -0.766977 O 0.951172 3.363458 5.006676 -0.795226 O 0.923035 3.192176 7.525448 -0.784990 O 1.109745 5.460649 6.426572 -0.767350 O 7.941918 8.064551 10.422858 -0.766585 O 8.086700 9.346111 8.243627 -0.824893 O 7.738460 6.899218 8.198355 -0.736026 O 1.489024 2.380623 15.301950 -0.802872 O 1.475734 2.609000 17.849531 -0.791281 O 1.244869 0.325233 16.779464 -0.793711 O 7.840638 5.132358 18.499802 -0.787010 O 8.033811 6.338472 0.098775 -0.809288 O 8.047663 7.638384 18.518322 -0.766974 O 8.686460 1.734235 15.295776 -0.795228 O 8.714596 1.905518 17.814548 -0.784990 O 7.480949 9.832431 16.715672 -0.767344 O 0.648776 7.228529 0.133758 -0.766587 O 0.503994 5.946969 18.532727 -0.824894 O 0.852234 8.393862 18.487455 -0.736035 O 0.965555 7.478316 15.565350 -0.802869 O 0.952265 7.706693 13.017769 -0.791280 O 0.721401 5.422926 14.087836 -0.793711 O 8.364106 0.034664 12.367498 -0.787019 O 8.557280 1.240779 10.190325 -0.809295 O 8.571131 2.540690 12.348978 -0.766994 O 8.162991 6.831929 15.571524 -0.795228 O 8.191128 7.003211 13.052752 -0.784992 O 8.004418 4.734738 14.151628 -0.767350 O 1.172245 2.130836 10.155342 -0.766571 O 1.027463 0.849276 12.334573 -0.824879 O 1.375703 3.296169 12.379845 -0.736022 O 7.625139 7.814764 5.276250 -0.802858 O 7.638429 7.586387 2.728669 -0.791268 O 7.869294 9.870154 3.798736 -0.793706 O 1.273525 5.063029 2.078398 -0.787008 O 1.080352 3.856915 20.479425 -0.809291 O 1.066500 2.557003 2.059878 -0.766975 O 0.427703 8.461152 5.282424 -0.795215 O 0.399567 8.289869 2.763652 -0.784972 O 1.633214 0.362956 3.862528 -0.767339 O 8.465387 2.966858 20.444442 -0.766577 O 8.610169 4.248418 2.045473 -0.824874 O 8.261929 1.801525 2.090745 -0.736007 F -0.076803 0.935937 6.082916 -0.598985 F -0.446666 4.161757 16.372016 -0.598986 F -0.970134 9.259450 14.495284 -0.598987 F -0.600271 6.033630 4.206184 -0.598985 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 Th -0.142487 1.306437 8.373270 2.422973 288.440392 0.77442336E+04 0.33497330E+06 30.586727 25.714582 1.614057 2.030289 0.999729 126.294112 343.484985 0.442245 0.320193 -1.268990 -0.014490 0.029259 -0.026221 0.041876 0.018766 -0.036637 0.111039 0.005095 -0.201729 -0.148595 0.044946 0.103649 34.501740 29.666197 -0.470784 0.706350 33.037290 -8.020915 40.801731 0.000615 2 Th 9.912406 1.747999 3.858824 2.435697 279.862602 0.75119657E+04 0.32257990E+06 30.004514 25.347109 1.641972 2.040792 0.999748 125.742862 341.154151 0.444721 0.320726 -1.268000 0.013215 -0.030768 0.012796 0.035847 0.011127 -0.022368 0.037647 -0.019632 -0.112033 -0.063100 0.017495 0.045605 33.717813 29.555253 -0.390503 0.176631 38.503769 -3.879355 33.094417 0.000438 3 Th -0.380982 3.791257 18.662370 2.422977 288.440493 0.77442329E+04 0.33497327E+06 30.586730 25.714581 1.614063 2.030290 0.999729 126.294141 343.485077 0.442245 0.320193 -1.268990 0.014488 -0.029252 -0.026213 0.041866 0.018764 0.036630 -0.111034 0.005082 -0.201737 -0.148587 0.044939 0.103649 34.501752 29.666210 -0.470778 -0.706350 33.037290 8.020922 40.801756 0.000641 4 Th -0.274774 3.349694 14.147924 2.435716 279.861409 0.75119030E+04 0.32257691E+06 30.004534 25.347097 1.641938 2.040778 0.999747 125.743705 341.157570 0.444718 0.320729 -1.267996 -0.013215 0.030770 0.012787 0.035846 0.011131 0.022374 -0.037652 -0.019625 -0.112053 -0.063112 0.017504 0.045608 33.717879 29.555462 -0.390498 -0.176650 38.503858 3.879364 33.094319 0.000487 5 Th -0.904450 8.888950 12.204930 2.422985 288.439945 0.77442055E+04 0.33497197E+06 30.586753 25.714587 1.614042 2.030283 0.999729 126.294466 343.486518 0.442243 0.320194 -1.268988 0.014487 -0.029260 0.026215 0.041872 0.018766 -0.036631 0.111039 0.005083 -0.201749 -0.148594 0.044942 0.103652 34.501788 29.666316 -0.470797 0.706335 33.037314 -8.020910 40.801735 0.000609 6 Th -0.798243 8.447388 16.719376 2.435706 279.862205 0.75119373E+04 0.32257857E+06 30.004531 25.347106 1.641961 2.040786 0.999747 125.743352 341.156066 0.444720 0.320727 -1.267998 -0.013212 0.030764 -0.012784 0.035838 0.011130 -0.022373 0.037649 -0.019637 -0.112063 -0.063111 0.017499 0.045611 33.717866 29.555401 -0.390519 0.176648 38.503835 -3.879376 33.094361 0.000472 7 Th -0.665955 6.404130 1.915830 2.422958 288.441215 0.77442732E+04 0.33497548E+06 30.586805 25.714664 1.614044 2.030285 0.999729 126.294189 343.485550 0.442243 0.320193 -1.268989 -0.014489 0.029259 0.026216 0.041872 0.018764 0.036634 -0.111036 0.005086 -0.201723 -0.148588 0.044939 0.103649 34.501812 29.666212 -0.470795 -0.706351 33.037282 8.020901 40.801943 0.000596 8 Th 9.388937 6.845693 6.430276 2.435700 279.862321 0.75119500E+04 0.32257912E+06 30.004509 25.347091 1.641979 2.040793 0.999747 125.743157 341.155099 0.444721 0.320726 -1.268000 0.013213 -0.030766 -0.012796 0.035846 0.011131 0.022370 -0.037649 -0.019629 -0.112016 -0.063100 0.017496 0.045604 33.717828 29.555280 -0.390495 -0.176624 38.503809 3.879402 33.094394 0.000410 9 P 7.794540 3.373654 6.349815 1.335732 71.322130 0.12150843E+04 0.36438202E+05 13.821677 11.018929 0.181649 1.852027 0.999197 48.603903 150.968182 0.545070 0.374717 -1.107576 0.113038 -0.003270 0.003783 0.113148 0.032844 -0.001456 0.002585 -0.126099 0.164830 -0.098590 0.043221 0.055369 15.522506 17.156844 -0.408021 0.345637 15.577928 -0.525949 13.832745 -0.000843 10 P 1.079358 8.890377 8.957896 1.321571 68.185683 0.11973789E+04 0.35838959E+05 13.525834 11.012436 0.186964 1.853240 0.999364 49.047147 153.080495 0.538786 0.379810 -1.101897 -0.102020 -0.014601 0.002235 0.103083 0.022039 -0.012960 -0.035876 -0.143502 0.208856 -0.110197 0.014894 0.095303 15.032810 17.221253 -0.421486 0.080850 13.099053 1.657206 14.778126 -0.002776 11 P 1.443157 3.980075 6.303103 1.337495 70.175288 0.11921722E+04 0.35584633E+05 13.660575 10.895491 0.238259 1.869391 0.999293 48.366982 149.927012 0.549537 0.373410 -1.108442 -0.113562 0.027141 0.001727 0.116773 0.009655 0.000533 -0.008284 -0.098355 0.208605 -0.084895 0.014137 0.070758 15.346380 16.976724 -0.305582 0.149714 15.742920 -0.609429 13.319495 -0.001434 12 P 7.453862 8.171603 8.993291 1.305008 70.406824 0.12497788E+04 0.37727672E+05 13.627334 11.101925 0.188589 1.849777 0.999363 49.237932 153.236829 0.548636 0.369824 -1.111683 0.105577 -0.035470 0.007137 0.111604 0.015826 0.010027 -0.058869 -0.136982 0.100669 -0.089828 -0.012534 0.102362 15.090903 16.689578 0.151472 -0.289208 13.006172 1.893383 15.576960 -0.003049 13 P 1.843091 1.724040 16.638915 1.335737 71.324211 0.12151240E+04 0.36439747E+05 13.822005 11.019173 0.181618 1.852005 0.999198 48.605136 150.973507 0.545058 0.374722 -1.107571 -0.113021 0.003271 0.003781 0.113132 0.032846 0.001454 -0.002583 -0.126100 0.164800 -0.098586 0.043227 0.055359 15.522897 17.157419 -0.408059 -0.345655 15.578261 0.525966 13.833010 -0.000831 14 P 7.511337 6.402703 19.246996 1.321569 68.185031 0.11973674E+04 0.35838504E+05 13.525724 11.012361 0.186967 1.853246 0.999364 49.046670 153.078454 0.538789 0.379809 -1.101898 0.102027 0.014600 0.002235 0.103090 0.022040 0.012958 0.035875 -0.143509 0.208845 -0.110199 0.014898 0.095301 15.032674 17.221030 -0.421480 -0.080828 13.098966 -1.657181 14.778028 -0.002746 15 P 8.194474 1.117618 16.592203 1.337512 70.177684 0.11922162E+04 0.35586343E+05 13.660955 10.895769 0.238250 1.869371 0.999293 48.368444 149.933289 0.549523 0.373415 -1.108436 0.113546 -0.027137 0.001723 0.116756 0.009653 -0.000528 0.008286 -0.098350 0.208569 -0.084886 0.014140 0.070747 15.346833 16.977387 -0.305591 -0.149724 15.743326 0.609453 13.319786 -0.001420 16 P 1.136833 7.121478 19.282391 1.305009 70.406026 0.12497624E+04 0.37727031E+05 13.627213 11.101834 0.188599 1.849785 0.999363 49.237386 153.234538 0.548640 0.369822 -1.111685 -0.105585 0.035470 0.007138 0.111612 0.015825 -0.010026 0.058864 -0.136987 0.100658 -0.089828 -0.012530 0.102358 15.090763 16.689364 0.151470 0.289182 13.006076 -1.893377 15.576847 -0.003003 17 P 1.319623 6.821733 14.228385 1.335736 71.324366 0.12151265E+04 0.36439851E+05 13.822042 11.019198 0.181612 1.852002 0.999198 48.605218 150.973967 0.545056 0.374723 -1.107570 -0.113018 0.003271 -0.003780 0.113128 0.032847 -0.001453 0.002580 -0.126099 0.164794 -0.098585 0.043229 0.055356 15.522944 17.157505 -0.408069 0.345654 15.578304 -0.525973 13.833024 -0.000848 18 P 8.034805 1.305010 11.620304 1.321585 68.186394 0.11973930E+04 0.35839505E+05 13.525959 11.012537 0.186986 1.853239 0.999365 49.047598 153.082476 0.538780 0.379813 -1.101894 0.102017 0.014603 -0.002234 0.103081 0.022038 -0.012960 -0.035878 -0.143496 0.208851 -0.110194 0.014891 0.095303 15.032951 17.221443 -0.421496 0.080830 13.099165 1.657223 14.778244 -0.002740 19 P 7.671006 6.215312 14.275097 1.337518 70.177538 0.11922129E+04 0.35586222E+05 13.660946 10.895763 0.238258 1.869373 0.999293 48.368356 149.933004 0.549522 0.373416 -1.108436 0.113544 -0.027138 -0.001722 0.116755 0.009653 0.000525 -0.008289 -0.098349 0.208571 -0.084886 0.014138 0.070748 15.346825 16.977388 -0.305595 0.149721 15.743317 -0.609450 13.319770 -0.001436 20 P 1.660301 2.023784 11.584909 1.304998 70.408283 0.12498101E+04 0.37728873E+05 13.627532 11.102082 0.188576 1.849765 0.999363 49.238771 153.240195 0.548631 0.369825 -1.111682 -0.105572 0.035470 -0.007138 0.111600 0.015826 0.010027 -0.058870 -0.136980 0.100667 -0.089827 -0.012536 0.102362 15.091126 16.689859 0.151475 -0.289198 13.006350 1.893422 15.577170 -0.003021 21 P 7.271072 8.471347 3.939285 1.335705 71.323721 0.12151192E+04 0.36439522E+05 13.821885 11.019098 0.181648 1.852019 0.999197 48.604726 150.971486 0.545064 0.374718 -1.107575 0.113031 -0.003271 -0.003781 0.113141 0.032845 0.001454 -0.002583 -0.126093 0.164806 -0.098584 0.043223 0.055361 15.522735 17.157129 -0.408035 -0.345642 15.578135 0.525964 13.832941 -0.000857 22 P 1.602826 3.792684 1.331204 1.321565 68.185283 0.11973730E+04 0.35838716E+05 13.525762 11.012393 0.186986 1.853249 0.999364 49.046783 153.078938 0.538788 0.379809 -1.101898 -0.102023 -0.014602 -0.002235 0.103087 0.022037 0.012958 0.035875 -0.143502 0.208854 -0.110197 0.014896 0.095301 15.032712 17.221076 -0.421483 -0.080843 13.098986 -1.657186 14.778075 -0.002744 23 P 0.919689 9.077769 3.985997 1.337486 70.176368 0.11921955E+04 0.35585510E+05 13.660721 10.895610 0.238273 1.869389 0.999293 48.367508 149.929146 0.549533 0.373411 -1.108441 -0.113558 0.027141 -0.001724 0.116769 0.009655 -0.000530 0.008287 -0.098349 0.208585 -0.084889 0.014136 0.070752 15.346541 16.976941 -0.305585 -0.149722 15.743067 0.609436 13.319615 -0.001443 24 P 7.977330 3.073909 1.295809 1.304987 70.406698 0.12497790E+04 0.37727658E+05 13.627294 11.101905 0.188586 1.849779 0.999363 49.237691 153.235730 0.548639 0.369822 -1.111685 0.105577 -0.035469 -0.007139 0.111604 0.015824 -0.010026 0.058864 -0.136989 0.100670 -0.089830 -0.012529 0.102359 15.090846 16.689468 0.151469 0.289199 13.006125 -1.893385 15.576946 -0.003017 25 H 3.147946 8.826147 6.973952 0.114616 0.936064 0.67279133E+01 0.64207876E+02 1.664088 1.580403 -1.180976 2.322630 0.994549 3.692060 10.703249 0.461011 1.392151 -0.683815 -0.021694 0.003399 -0.033264 0.039858 -0.005073 0.004705 -0.001415 0.016367 0.014889 -0.012110 0.001022 0.011088 1.691692 1.592123 -0.053811 0.349540 1.372619 -0.062699 2.110333 -0.000188 26 H 5.453586 8.528441 6.998646 0.112941 0.975506 0.70556725E+01 0.68132133E+02 1.708239 1.616116 -1.205832 2.305783 0.994342 3.755949 10.947808 0.456935 1.388154 -0.684400 0.022706 -0.002895 -0.033531 0.040599 0.001780 -0.004223 -0.000162 0.015619 0.017704 -0.010966 0.001248 0.009719 1.742122 1.675568 -0.044576 -0.393955 1.384302 0.055599 2.166495 -0.000296 27 H 5.405960 8.250107 11.029915 0.115238 1.035134 0.76634353E+01 0.75203216E+02 1.746779 1.661563 -1.244114 2.289458 0.994317 3.726799 10.789514 0.462011 1.350956 -0.692199 0.020844 -0.008064 0.035102 0.041613 -0.004651 0.005208 -0.001830 0.007642 0.024096 -0.010056 -0.001236 0.011293 1.769572 1.704870 -0.067397 0.381984 1.390820 -0.133681 2.213026 -0.000278 28 H 3.079264 8.554949 11.038146 0.122743 0.979536 0.71969644E+01 0.69682810E+02 1.700366 1.623730 -1.208399 2.313075 0.994676 3.669735 10.631382 0.460490 1.373757 -0.687752 -0.022045 -0.001859 0.035207 0.041581 0.000014 -0.004896 0.000875 0.011497 0.027068 -0.010305 -0.001109 0.011413 1.719222 1.677406 -0.003109 -0.378515 1.351678 -0.041520 2.128581 -0.000249 29 H 5.583377 1.594559 6.706435 0.111390 0.981699 0.71597087E+01 0.69099580E+02 1.690277 1.609550 -1.049478 2.378517 0.996402 3.664042 10.531669 0.467715 1.356890 -0.691203 0.016560 -0.034423 0.006410 0.038734 -0.004728 -0.001518 -0.003430 -0.002059 -0.037383 -0.013337 0.002137 0.011201 1.718526 1.547318 -0.299025 0.058149 2.143362 -0.133377 1.464899 -0.000153 30 H 3.267403 1.814779 6.698204 0.117475 0.941681 0.67331525E+01 0.64324691E+02 1.677738 1.586508 -1.184099 2.322987 0.994641 3.687324 10.724624 0.457351 1.401836 -0.682055 -0.022862 -0.034740 0.006406 0.042078 0.005080 0.002436 -0.002250 -0.008229 -0.041287 -0.014474 0.001019 0.013455 1.714954 1.728159 0.388030 -0.103765 1.978632 -0.150105 1.438071 -0.000120 31 H 3.649496 5.802195 6.056164 0.110146 1.008178 0.73507325E+01 0.71380546E+02 1.711886 1.622880 -1.241315 2.283370 0.994866 3.744456 10.780544 0.469444 1.343610 -0.693208 -0.017546 0.035495 0.000198 0.039596 -0.003908 0.001148 -0.000774 -0.007269 -0.036129 -0.012144 0.000727 0.011417 1.744596 1.585460 -0.320726 0.030527 2.249939 -0.107964 1.398387 -0.000134 32 H 5.972090 5.576877 6.033528 0.111681 1.006156 0.72632237E+01 0.70738726E+02 1.749080 1.643076 -1.304759 2.256492 0.993695 3.846020 11.306457 0.451192 1.393854 -0.682808 0.022769 0.033558 -0.003007 0.040665 0.001971 -0.003285 -0.002667 -0.009805 -0.025705 -0.009935 -0.000216 0.010151 1.793075 1.812505 0.440056 -0.046260 2.154683 -0.104155 1.412037 -0.000098 33 H 5.442749 6.466934 17.263052 0.114617 0.936080 0.67280550E+01 0.64209553E+02 1.664103 1.580416 -1.180987 2.322621 0.994549 3.692101 10.703388 0.461011 1.392145 -0.683816 0.021694 -0.003399 -0.033263 0.039857 -0.005073 -0.004706 0.001415 0.016365 0.014884 -0.012108 0.001021 0.011088 1.691707 1.592138 -0.053811 -0.349545 1.372629 0.062699 2.110353 -0.000172 34 H 3.137108 6.764639 17.287746 0.112942 0.975526 0.70558596E+01 0.68134390E+02 1.708260 1.616134 -1.205853 2.305769 0.994341 3.756002 10.947998 0.456934 1.388149 -0.684400 -0.022706 0.002895 -0.033530 0.040598 0.001780 0.004224 0.000161 0.015618 0.017701 -0.010965 0.001247 0.009719 1.742144 1.675590 -0.044576 0.393964 1.384316 -0.055600 2.166525 -0.000280 35 H 3.184735 7.042973 0.740815 0.115243 1.035121 0.76632944E+01 0.75201338E+02 1.746749 1.661536 -1.244070 2.289478 0.994317 3.726744 10.789249 0.462020 1.350938 -0.692203 -0.020844 0.008063 0.035101 0.041613 -0.004651 -0.005209 0.001830 0.007639 0.024096 -0.010056 -0.001238 0.011293 1.769541 1.704840 -0.067396 -0.381974 1.390800 0.133677 2.212984 -0.000270 36 H 5.511431 6.738131 0.749046 0.122746 0.979533 0.71969177E+01 0.69682159E+02 1.700353 1.623718 -1.208372 2.313087 0.994677 3.669705 10.631237 0.460495 1.373745 -0.687754 0.022045 0.001859 0.035207 0.041580 0.000014 0.004897 -0.000875 0.011495 0.027067 -0.010304 -0.001110 0.011413 1.719209 1.677393 -0.003109 0.378512 1.351669 0.041520 2.128564 -0.000244 37 H 4.054254 3.503135 16.995535 0.111392 0.981667 0.71594446E+01 0.69096568E+02 1.690262 1.609537 -1.049501 2.378516 0.996402 3.664004 10.531611 0.467708 1.356919 -0.691198 -0.016560 0.034426 0.006410 0.038736 -0.004727 0.001519 0.003430 -0.002056 -0.037385 -0.013338 0.002138 0.011200 1.718510 1.547306 -0.299017 -0.058148 2.143335 0.133374 1.464889 -0.000139 38 H 6.370228 3.282915 16.987304 0.117479 0.941659 0.67329763E+01 0.64322731E+02 1.677730 1.586501 -1.184144 2.322974 0.994640 3.687305 10.724624 0.457345 1.401860 -0.682050 0.022862 0.034742 0.006406 0.042080 0.005078 -0.002436 0.002250 -0.008226 -0.041291 -0.014475 0.001022 0.013453 1.714945 1.728150 0.388024 0.103763 1.978619 0.150103 1.438066 -0.000108 39 H 4.941199 9.490886 16.345264 0.110150 1.008159 0.73505965E+01 0.71379157E+02 1.711893 1.622887 -1.241367 2.283354 0.994865 3.744464 10.780691 0.469431 1.343647 -0.693200 0.017545 -0.035498 0.000198 0.039598 -0.003907 -0.001148 0.000773 -0.007264 -0.036131 -0.012145 0.000730 0.011415 1.744602 1.585469 -0.320725 -0.030527 2.249945 0.107964 1.398393 -0.000121 40 H 2.618605 9.716204 16.322628 0.111686 1.006143 0.72631340E+01 0.70737863E+02 1.749089 1.643085 -1.304817 2.256471 0.993694 3.846041 11.306640 0.451181 1.393886 -0.682802 -0.022768 -0.033561 -0.003008 0.040666 0.001969 0.003285 0.002667 -0.009802 -0.025709 -0.009935 -0.000213 0.010148 1.793085 1.812517 0.440057 0.046260 2.154693 0.104155 1.412045 -0.000087 41 H 5.966217 1.369240 13.604248 0.114621 0.936063 0.67279182E+01 0.64208000E+02 1.664092 1.580408 -1.181004 2.322618 0.994549 3.692080 10.703349 0.461008 1.392159 -0.683814 0.021693 -0.003399 0.033264 0.039857 -0.005073 0.004705 -0.001415 0.016367 0.014881 -0.012109 0.001022 0.011087 1.691695 1.592129 -0.053811 0.349538 1.372624 -0.062699 2.110334 -0.000176 42 H 3.660577 1.666946 13.579554 0.112945 0.975504 0.70556781E+01 0.68132256E+02 1.708242 1.616120 -1.205856 2.305772 0.994341 3.755967 10.947895 0.456933 1.388160 -0.684399 -0.022705 0.002895 0.033531 0.040598 0.001780 -0.004223 -0.000161 0.015619 0.017697 -0.010965 0.001248 0.009718 1.742124 1.675573 -0.044576 -0.393952 1.384306 0.055599 2.166494 -0.000285 43 H 3.708203 1.945280 9.548285 0.115245 1.035099 0.76631154E+01 0.75199306E+02 1.746743 1.661531 -1.244093 2.289474 0.994317 3.726725 10.789251 0.462014 1.350961 -0.692198 -0.020843 0.008064 -0.035103 0.041614 -0.004651 0.005208 -0.001830 0.007641 0.024091 -0.010055 -0.001237 0.011292 1.769534 1.704835 -0.067395 0.381969 1.390797 -0.133675 2.212971 -0.000279 44 H 6.034899 1.640438 9.540054 0.122751 0.979504 0.71966687E+01 0.69679222E+02 1.700329 1.623698 -1.208372 2.313093 0.994677 3.669657 10.631096 0.460494 1.373759 -0.687752 0.022044 0.001860 -0.035208 0.041581 0.000013 -0.004896 0.000874 0.011496 0.027063 -0.010303 -0.001108 0.011412 1.719185 1.677371 -0.003109 -0.378501 1.351655 -0.041519 2.128528 -0.000251 45 H 3.530786 8.600828 13.871765 0.111391 0.981662 0.71593998E+01 0.69096060E+02 1.690260 1.609535 -1.049499 2.378517 0.996402 3.664000 10.531610 0.467707 1.356925 -0.691197 -0.016560 0.034426 -0.006410 0.038736 -0.004727 -0.001519 -0.003431 -0.002056 -0.037386 -0.013338 0.002138 0.011200 1.718508 1.547304 -0.299017 0.058147 2.143333 -0.133374 1.464888 -0.000145 46 H 5.846760 8.380608 13.879996 0.117478 0.941657 0.67329577E+01 0.64322516E+02 1.677729 1.586500 -1.184141 2.322975 0.994640 3.687302 10.724616 0.457345 1.401862 -0.682050 0.022862 0.034742 -0.006406 0.042080 0.005078 0.002436 -0.002250 -0.008226 -0.041292 -0.014475 0.001022 0.013453 1.714944 1.728150 0.388024 -0.103763 1.978617 -0.150102 1.438065 -0.000113 47 H 5.464667 4.393192 14.522036 0.110147 1.008154 0.73505514E+01 0.71378652E+02 1.711892 1.622886 -1.241368 2.283355 0.994865 3.744462 10.780701 0.469429 1.343654 -0.693199 0.017545 -0.035498 -0.000198 0.039598 -0.003907 0.001148 -0.000773 -0.007264 -0.036132 -0.012145 0.000731 0.011415 1.744602 1.585468 -0.320725 0.030527 2.249945 -0.107964 1.398393 -0.000123 48 H 3.142073 4.618510 14.544672 0.111684 1.006145 0.72631572E+01 0.70738195E+02 1.749096 1.643091 -1.304828 2.256466 0.993694 3.846057 11.306721 0.451178 1.393893 -0.682800 -0.022768 -0.033561 0.003008 0.040666 0.001969 -0.003285 -0.002667 -0.009801 -0.025710 -0.009936 -0.000212 0.010148 1.793093 1.812524 0.440060 -0.046260 2.154704 -0.104155 1.412051 -0.000089 49 H 3.671414 3.728453 3.315148 0.114616 0.936053 0.67278024E+01 0.64206524E+02 1.664073 1.580389 -1.180960 2.322640 0.994550 3.692021 10.703096 0.461014 1.392150 -0.683816 -0.021694 0.003399 0.033265 0.039859 -0.005073 -0.004706 0.001415 0.016366 0.014890 -0.012110 0.001022 0.011088 1.691676 1.592109 -0.053810 -0.349536 1.372608 0.062698 2.110311 -0.000187 50 H 5.977055 3.430748 3.290454 0.112940 0.975495 0.70555737E+01 0.68130910E+02 1.708226 1.616103 -1.205814 2.305793 0.994342 3.755915 10.947671 0.456938 1.388153 -0.684400 0.022706 -0.002895 0.033531 0.040599 0.001780 0.004224 0.000161 0.015618 0.017706 -0.010966 0.001247 0.009719 1.742108 1.675555 -0.044575 0.393951 1.384292 -0.055598 2.166475 -0.000294 51 H 5.929428 3.152414 19.837385 0.115237 1.035117 0.76632656E+01 0.75201070E+02 1.746756 1.661541 -1.244091 2.289471 0.994317 3.726749 10.789305 0.462015 1.350952 -0.692200 0.020844 -0.008064 -0.035102 0.041613 -0.004651 -0.005209 0.001830 0.007640 0.024096 -0.010056 -0.001237 0.011293 1.769548 1.704846 -0.067396 -0.381976 1.390804 0.133678 2.212994 -0.000266 52 H 3.602732 3.457256 19.829154 0.122743 0.979523 0.71968285E+01 0.69681099E+02 1.700345 1.623712 -1.208367 2.313091 0.994677 3.669686 10.631177 0.460494 1.373751 -0.687753 -0.022045 -0.001860 -0.035207 0.041581 0.000014 0.004896 -0.000875 0.011495 0.027067 -0.010304 -0.001109 0.011413 1.719201 1.677386 -0.003109 0.378509 1.351664 0.041520 2.128553 -0.000237 53 H 5.059909 6.692252 3.582665 0.111392 0.981684 0.71595871E+01 0.69098186E+02 1.690269 1.609543 -1.049488 2.378517 0.996402 3.664021 10.531628 0.467712 1.356902 -0.691201 0.016560 -0.034424 -0.006410 0.038734 -0.004728 0.001518 0.003431 -0.002058 -0.037384 -0.013338 0.002137 0.011200 1.718517 1.547312 -0.299021 -0.058148 2.143347 0.133376 1.464894 -0.000150 54 H 2.743935 6.912472 3.590896 0.117477 0.941667 0.67330378E+01 0.64323366E+02 1.677728 1.586499 -1.184108 2.322987 0.994641 3.687300 10.724559 0.457350 1.401845 -0.682053 -0.022862 -0.034741 -0.006405 0.042079 0.005080 -0.002436 0.002250 -0.008228 -0.041289 -0.014474 0.001020 0.013455 1.714943 1.728148 0.388025 0.103763 1.978617 0.150103 1.438064 -0.000119 55 H 4.172964 0.704501 4.232936 0.110147 1.008169 0.73506628E+01 0.71379779E+02 1.711885 1.622879 -1.241337 2.283364 0.994866 3.744448 10.780553 0.469440 1.343622 -0.693205 -0.017545 0.035496 -0.000198 0.039596 -0.003908 -0.001148 0.000773 -0.007267 -0.036130 -0.012145 0.000728 0.011416 1.744594 1.585461 -0.320725 -0.030527 2.249935 0.107964 1.398387 -0.000130 56 H 6.495558 0.479183 4.255572 0.111683 1.006146 0.72631443E+01 0.70737862E+02 1.749080 1.643076 -1.304777 2.256487 0.993695 3.846017 11.306495 0.451187 1.393869 -0.682805 0.022768 0.033559 0.003008 0.040665 0.001971 0.003285 0.002667 -0.009805 -0.025707 -0.009935 -0.000215 0.010150 1.793075 1.812506 0.440055 0.046260 2.154681 0.104155 1.412038 -0.000098 57 C 2.879434 8.709919 9.000905 -0.128634 36.277352 0.53054621E+03 0.12989812E+05 9.452894 7.647980 -0.005020 1.989965 0.997972 28.936229 82.380964 0.605097 0.413430 -1.075967 0.112030 -0.028421 -0.003327 0.115626 0.020812 -0.002084 0.000019 -0.156017 -0.028142 -0.076111 -0.009317 0.085428 10.412522 14.819672 -0.921934 0.144403 5.063617 0.010976 11.354275 0.051723 58 C 3.601888 8.709919 7.799138 -0.058338 29.755000 0.42268334E+03 0.98882510E+04 8.405248 6.931375 0.195767 2.057384 0.999305 28.310403 81.743762 0.614252 0.426241 -1.055806 0.001119 -0.014244 0.038693 0.041247 0.002718 0.017403 -0.001129 -0.060439 -0.008236 -0.037674 0.005955 0.031718 8.960554 12.076202 -0.917588 -0.573458 4.726934 0.073025 10.078525 0.016131 59 C 4.972831 8.539656 7.817658 -0.067323 29.939108 0.42328394E+03 0.99240568E+04 8.473312 6.961952 0.100067 2.024341 0.999103 28.612983 83.206632 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-0.019618 0.022562 -0.028904 0.008250 0.020654 11.141150 9.706368 2.028191 2.628063 10.003470 3.159705 13.713612 0.018989 136 O 8.191128 7.003211 13.052752 -0.784992 45.008112 0.77703297E+03 0.20427177E+05 10.053121 8.649750 -0.014054 2.008540 0.996207 30.794205 83.920989 0.645265 0.361076 -1.140353 -0.013985 -0.058548 -0.054420 0.081148 -0.014590 0.003206 0.016505 -0.006321 0.079581 -0.031241 -0.001737 0.032978 11.003359 9.025150 2.242074 -2.292758 11.114486 -5.182411 12.870441 0.022580 137 O 8.004418 4.734738 14.151628 -0.767350 45.754591 0.76678256E+03 0.20078737E+05 10.178329 8.606149 -0.027825 2.019145 0.995510 30.158105 81.864271 0.645751 0.362224 -1.140139 -0.054375 -0.024008 -0.016620 0.061719 0.012566 0.005210 0.007028 -0.026735 0.105779 -0.036050 -0.001233 0.037283 11.274486 9.868938 -3.778173 -0.017226 17.208778 0.703684 6.745743 0.016803 138 O 1.172245 2.130836 10.155342 -0.766571 43.565361 0.76069404E+03 0.19910757E+05 9.843253 8.593895 -0.101007 1.987985 0.995382 30.483424 83.153256 0.642728 0.364084 -1.136901 0.021932 0.082480 -0.014066 0.086498 -0.012207 -0.009712 -0.012585 -0.049733 -0.040659 -0.030662 -0.005945 0.036608 10.604278 9.018528 0.197231 3.396268 6.609509 0.203757 16.184798 0.030332 139 O 1.027463 0.849276 12.334573 -0.824879 48.380979 0.94812051E+03 0.26275698E+05 10.633256 9.671551 -0.266278 1.908596 0.995574 32.592857 92.104939 0.597387 0.369964 -1.130013 0.008040 0.018523 0.053834 0.057496 -0.004070 0.002928 -0.021480 0.013240 0.053692 -0.026302 -0.002715 0.029017 11.204395 10.725001 3.389330 -1.809311 13.629898 -1.754535 9.258286 0.029405 140 O 1.375703 3.296169 12.379845 -0.736022 38.666158 0.65685514E+03 0.16533344E+05 9.016429 7.890963 0.264530 2.113181 0.997097 29.443581 78.140814 0.684531 0.355485 -1.146487 0.040679 0.092877 -0.035812 0.107533 -0.004238 0.027973 -0.006976 -0.052484 0.022207 -0.044906 0.014302 0.030604 9.743241 7.405836 -1.291689 -1.577597 11.798628 4.600594 10.025258 0.055416 141 O 7.625139 7.814764 5.276250 -0.802858 46.848448 0.87905754E+03 0.23827521E+05 10.311150 9.231424 -0.115134 1.972547 0.995083 31.374993 86.755895 0.621574 0.363539 -1.138684 -0.047611 0.013965 0.029964 0.057963 0.017933 -0.015561 0.005010 -0.038775 0.025767 -0.036598 0.014365 0.022233 10.946954 9.897833 -1.740340 2.158263 9.233184 -3.279825 13.709844 0.012215 142 O 7.638429 7.586387 2.728669 -0.791268 44.402100 0.76404103E+03 0.19967745E+05 9.904718 8.527712 0.152979 2.062856 0.996996 30.584440 82.651884 0.656620 0.356927 -1.145566 -0.053406 0.015015 -0.049559 0.074389 0.013409 0.003735 -0.004213 -0.040162 0.070269 -0.036245 0.011722 0.024523 10.850961 9.522588 -2.438508 -2.424281 10.338796 5.059329 12.691500 0.011280 143 O 7.869294 9.870154 3.798736 -0.793706 50.550472 0.84806536E+03 0.22816713E+05 10.933253 9.108950 -0.271124 1.930800 0.994323 31.128139 86.179266 0.620503 0.366892 -1.134350 -0.009755 -0.014379 -0.025693 0.031016 -0.013356 0.004742 -0.009163 0.008760 0.119854 -0.034333 -0.007673 0.042006 12.193675 10.723368 4.220137 0.024892 18.814244 -0.626484 7.043412 0.007834 144 O 1.273525 5.063029 2.078398 -0.787008 43.704559 0.85089254E+03 0.22892823E+05 9.856524 9.104047 -0.093546 1.984435 0.995139 31.074502 85.797938 0.623241 0.365280 -1.136543 0.051524 0.019184 0.070211 0.089176 0.013099 0.000811 0.007600 -0.031189 0.057283 -0.029984 0.006486 0.023498 10.273065 9.571643 -2.285197 -1.059522 12.417982 2.288682 8.829569 0.026574 145 O 1.080352 3.856915 20.479425 -0.809291 49.150736 0.87339435E+03 0.23674804E+05 10.702699 9.233400 -0.199353 1.943124 0.995064 31.640187 87.963196 0.617285 0.366053 -1.134851 0.047134 -0.024225 -0.008533 0.053678 0.006677 -0.016058 -0.004422 -0.058124 -0.019468 -0.035095 0.000982 0.034113 11.675250 10.537939 -0.217102 4.195343 7.167080 -0.584748 17.320730 0.017769 146 O 1.066500 2.557003 2.059878 -0.766975 42.233344 0.72884004E+03 0.18860006E+05 9.631032 8.371127 0.045888 2.032367 0.996311 30.357133 82.136249 0.656492 0.360551 -1.140526 0.026415 -0.050014 -0.043360 0.071269 -0.008396 0.021989 0.018426 -0.046274 0.006167 -0.041089 0.007670 0.033419 10.484692 9.023702 2.483062 -2.340160 11.751595 -4.954567 10.678779 0.043088 147 O 0.427703 8.461152 5.282424 -0.795215 47.555903 0.89521672E+03 0.24418180E+05 10.478659 9.374781 -0.244328 1.931084 0.995089 31.544482 87.990687 0.609952 0.368150 -1.133154 0.012351 0.052506 0.032044 0.062739 -0.015869 0.009994 0.013253 -0.019636 0.022518 -0.028923 0.008252 0.020672 11.141129 9.706309 2.028174 -2.628044 10.003449 -3.159706 13.713629 0.018943 148 O 0.399567 8.289869 2.763652 -0.784972 45.006798 0.77700603E+03 0.20426334E+05 10.053074 8.649717 -0.014059 2.008542 0.996208 30.793400 83.919086 0.645252 0.361086 -1.140343 0.013985 0.058555 -0.054415 0.081150 -0.014591 -0.003224 -0.016532 -0.006327 0.079559 -0.031254 -0.001735 0.032990 11.003300 9.025066 2.242040 2.292728 11.114422 5.182388 12.870412 0.022568 149 O 1.633214 0.362956 3.862528 -0.767339 45.753563 0.76676363E+03 0.20078154E+05 10.178299 8.606137 -0.027825 2.019145 0.995510 30.157580 81.863146 0.645740 0.362232 -1.140131 0.054372 0.023998 -0.016622 0.061713 0.012559 -0.005224 -0.007022 -0.026743 0.105972 -0.036081 -0.001262 0.037343 11.274437 9.868869 -3.778131 0.017226 17.208707 -0.703686 6.745734 0.016764 150 O 8.465387 2.966858 20.444442 -0.766577 43.565208 0.76069090E+03 0.19910664E+05 9.843266 8.593907 -0.100991 1.987989 0.995382 30.483291 83.153009 0.642724 0.364086 -1.136899 -0.021931 -0.082477 -0.014059 0.086493 -0.012214 0.009709 0.012576 -0.049779 -0.040693 -0.030670 -0.005962 0.036632 10.604293 9.018521 0.197234 -3.396265 6.609514 -0.203760 16.184843 0.030327 151 O 8.610169 4.248418 2.045473 -0.824874 48.379949 0.94809709E+03 0.26274908E+05 10.633175 9.671488 -0.266263 1.908603 0.995575 32.592381 92.103583 0.597383 0.369969 -1.130009 -0.008039 -0.018526 0.053838 0.057501 -0.004077 -0.002920 0.021462 0.013231 0.053716 -0.026288 -0.002720 0.029008 11.204295 10.724878 3.389282 1.809295 13.629769 1.754524 9.258238 0.029382 152 O 8.261929 1.801525 2.090745 -0.736007 38.664922 0.65682954E+03 0.16532565E+05 9.016356 7.890906 0.264517 2.113184 0.997097 29.442728 78.138655 0.684520 0.355494 -1.146478 -0.040681 -0.092871 -0.035817 0.107531 -0.004236 -0.027985 0.007002 -0.052467 0.022224 -0.044910 0.014283 0.030627 9.743157 7.405764 -1.291675 1.577585 11.798509 -4.600551 10.025199 0.055369 153 F -0.076803 0.935937 6.082916 -0.598985 29.779300 0.55295034E+03 0.13123457E+05 7.421202 7.183975 0.203794 2.188646 0.994311 24.347496 59.601472 0.737342 0.350005 -1.169201 0.013278 -0.058652 -0.013978 0.061739 0.000264 -0.000222 0.000287 0.003658 -0.075255 -0.025089 0.010697 0.014391 7.697938 6.347362 -0.262351 0.087673 7.360495 -0.158668 9.385955 0.000944 154 F -0.446666 4.161757 16.372016 -0.598986 29.779577 0.55295718E+03 0.13123661E+05 7.421252 7.184021 0.203767 2.188634 0.994311 24.347606 59.601862 0.737340 0.350006 -1.169200 -0.013277 0.058655 -0.013974 0.061741 0.000264 0.000221 -0.000286 0.003659 -0.075261 -0.025091 0.010698 0.014393 7.697993 6.347412 -0.262355 -0.087674 7.360551 0.158667 9.386015 0.000971 155 F -0.970134 9.259450 14.495284 -0.598987 29.779770 0.55296182E+03 0.13123801E+05 7.421287 7.184054 0.203754 2.188628 0.994311 24.347676 59.602122 0.737338 0.350006 -1.169200 -0.013276 0.058654 0.013976 0.061740 0.000264 -0.000222 0.000287 0.003660 -0.075261 -0.025091 0.010697 0.014394 7.698031 6.347441 -0.262358 0.087672 7.360587 -0.158667 9.386067 0.000969 156 F -0.600271 6.033630 4.206184 -0.598985 29.779253 0.55294918E+03 0.13123423E+05 7.421197 7.183969 0.203794 2.188647 0.994311 24.347472 59.601405 0.737342 0.350006 -1.169200 0.013278 -0.058654 0.013977 0.061741 0.000264 0.000222 -0.000287 0.003658 -0.075258 -0.025089 0.010698 0.014392 7.697933 6.347357 -0.262351 -0.087672 7.360485 0.158663 9.385956 0.000943 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.961247 The total net atomic charge of the unit cell is -0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 19444 The rms potential error without charges in kcal/mol is= 4.84406 The rms potential error with partial charges in kcal/mol is= 0.70410 The RRMSE value at monopole order= 0.14535 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.68754 The RRMSE value at monopole order with cloud penetration is= 0.14194 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.40412 The RRMSE value at dipole order= 0.08343 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.38360 The RRMSE value at dipole order with cloud penetration= 0.07919 ****************************************************** 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.