100 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.914900 0.000000 0.000000 }, { 0.000000 22.113000 0.000000 }, { 0.000000 0.000000 7.720900 }] Co 3.745801 6.357045 5.850512 0.905554 Co 3.169099 15.755955 5.850512 0.905747 Co 0.288351 4.699455 1.870388 0.905616 Co 6.626549 17.413545 1.870388 0.901751 H 2.331013 4.342993 6.646151 0.318619 H 2.686439 4.084271 5.214696 0.316236 H 3.854365 2.772970 6.934140 0.074176 H 4.480164 2.483290 4.776149 0.130590 H 5.816814 2.730955 5.608462 0.148038 H 3.402131 9.380335 5.113552 0.096414 H 4.706281 11.313011 4.917441 0.119594 H 1.084256 9.199008 5.971344 0.128119 H 6.695006 7.266332 6.167455 0.108272 H 4.583887 17.770007 6.646151 0.318635 H 4.228461 18.028729 5.214696 0.316228 H 3.060535 19.340030 6.934140 0.073970 H 2.434736 19.629710 4.776149 0.130274 H 1.098086 19.382044 5.608462 0.147475 H 3.512769 12.732665 5.113552 0.096424 H 2.208619 10.799989 4.917441 0.119310 H 5.830644 12.913992 5.971344 0.128137 H 0.219894 14.846668 6.167455 0.108393 H 5.788463 6.713507 1.074749 0.318629 H 6.143889 6.972229 2.506204 0.316251 H 0.396915 8.283530 0.786760 0.074211 H 1.022714 8.573210 2.944751 0.130618 H 2.359364 8.325544 2.112438 0.148079 H 6.859581 1.676165 2.607348 0.096407 H 1.248831 21.856489 2.803459 0.119399 H 4.541706 1.857492 1.749556 0.128118 H 3.237556 3.790168 1.553445 0.108284 H 1.126437 15.399493 1.074749 0.319158 H 0.771011 15.140771 2.506204 0.316275 H 6.517985 13.829470 0.786760 0.074527 H 5.892186 13.539790 2.944751 0.130084 H 4.555536 13.787455 2.112438 0.147810 H 0.055319 20.436835 2.607348 0.096282 H 5.666069 0.256511 2.803459 0.119254 H 2.373194 20.255508 1.749556 0.127872 H 3.677344 18.322832 1.553445 0.109121 C 5.056866 4.393853 7.405887 0.588501 C 4.177983 3.591151 6.457761 0.071404 C 4.993941 3.168793 5.273375 -0.396820 C 5.421282 4.300978 4.249583 0.680702 C 4.335642 9.344954 5.288044 0.079580 C 5.110111 10.492618 5.170687 -0.193876 C 6.475804 10.437336 5.425476 0.094470 C 0.151436 9.236600 5.796852 -0.189085 C 6.292559 8.088935 5.914209 0.087038 C 1.858034 17.719147 7.405887 0.587983 C 2.736917 18.521849 6.457761 0.071688 C 1.920959 18.944207 5.273375 -0.397088 C 1.493618 17.812021 4.249583 0.678685 C 2.579258 12.768046 5.288044 0.079596 C 1.804789 11.620381 5.170687 -0.194253 C 0.439096 11.675664 5.425476 0.093891 C 6.763464 12.876400 5.796852 -0.188900 C 0.622341 14.024065 5.914209 0.087368 C 1.599416 6.662647 0.315013 0.588508 C 0.720533 7.465349 1.263139 0.071411 C 1.536491 7.887707 2.447525 -0.396818 C 1.963832 6.755521 3.471317 0.680697 C 0.878192 1.711546 2.432856 0.079545 C 1.652661 0.563881 2.550213 -0.194206 C 3.018354 0.619164 2.295424 0.094314 C 3.608886 1.819900 1.924048 -0.189138 C 2.835109 2.967565 1.806691 0.087075 C 5.315484 15.450353 0.315013 0.585006 C 6.194367 14.647651 1.263139 0.070894 C 5.378409 14.225293 2.447525 -0.396663 C 4.951068 15.357478 3.471317 0.678869 C 6.036708 20.401454 2.432856 0.078275 C 5.262239 21.549118 2.550213 -0.193889 C 3.896546 21.493836 2.295424 0.093639 C 3.306014 20.293100 1.924048 -0.189202 C 4.079791 19.145435 1.806691 0.088580 N 3.005907 4.385008 6.023074 -0.673236 N 4.923409 8.142007 5.659420 -0.242629 N 3.908993 17.727992 6.023074 -0.673292 N 1.991491 13.970993 5.659420 -0.242278 N 6.463357 6.671492 1.697826 -0.673228 N 1.465959 2.914493 2.061480 -0.242700 N 0.451543 15.441508 1.697826 -0.672905 N 5.448941 19.198507 2.061480 -0.243051 O 5.834101 3.776900 0.474835 -0.566723 O 4.868090 5.641026 7.437543 -0.545116 O 5.161281 5.461911 4.488931 -0.561296 O 6.123835 3.823338 3.344694 -0.577138 O 1.080799 18.336100 0.474835 -0.566259 O 2.046810 16.471974 7.437543 -0.543834 O 1.753619 16.651089 4.488931 -0.561179 O 0.791065 18.289662 3.344694 -0.573007 O 2.376651 7.279600 7.246065 -0.566687 O 1.410640 5.415474 0.283357 -0.545141 O 1.703831 5.594589 3.231969 -0.561324 O 2.666385 7.233162 4.376206 -0.577109 O 4.538249 14.833400 7.246065 -0.568933 O 5.504260 16.697526 0.283357 -0.543213 O 5.211069 16.518411 3.231969 -0.558172 O 4.248515 14.879838 4.376206 -0.577286 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 3.745801 6.357045 5.850512 0.905554 92.362742 0.19530991E+04 0.61946666E+05 16.173661 14.100737 0.812224 2.133561 0.992827 45.716916 119.030835 0.505850 0.381760 -1.173648 -0.007944 0.009654 -0.002228 0.012699 -0.105463 -0.017411 -0.008475 0.242096 0.103675 -0.178752 0.033865 0.144887 18.062261 18.047419 -1.658552 0.188459 16.895878 -2.457259 19.243485 2.843183 2 Co 3.169099 15.755955 5.850512 0.905747 92.376002 0.19531666E+04 0.61948748E+05 16.174516 14.100158 0.814876 2.134178 0.992841 45.723378 119.043852 0.505910 0.381716 -1.173694 0.007814 -0.009556 -0.002316 0.012560 -0.110111 0.018782 0.006723 0.234519 0.123572 -0.182228 0.039740 0.142489 18.065426 18.053672 -1.661282 -0.188619 16.891626 2.458415 19.250982 2.844122 3 Co 0.288351 4.699455 1.870388 0.905616 92.361425 0.19530379E+04 0.61944099E+05 16.173348 14.100374 0.812271 2.133587 0.992826 45.716045 119.027068 0.505865 0.381752 -1.173657 -0.007947 -0.009666 0.002224 0.012710 0.105380 0.017473 -0.008402 0.242040 0.103256 -0.178602 0.033702 0.144900 18.061992 18.047134 1.658400 -0.188381 16.895591 -2.457225 19.243250 2.843101 4 Co 6.626549 17.413545 1.870388 0.901751 92.601596 0.19593716E+04 0.62201999E+05 16.206888 14.127498 0.823781 2.135109 0.992886 45.856968 119.490720 0.505096 0.381984 -1.173353 0.008780 0.009518 0.004299 0.013644 0.184478 0.000874 0.007531 -0.053070 0.211151 -0.221630 0.069963 0.151667 18.101884 18.087256 1.659498 0.190616 16.930440 2.467446 19.287957 2.843177 5 H 2.331013 4.342993 6.646151 0.318619 0.570441 0.36813187E+01 0.30597016E+02 1.273884 1.230866 -1.055615 2.485900 0.999626 2.719746 7.665118 0.477508 1.543297 -0.658129 -0.017082 -0.004161 0.013886 0.022404 0.001372 0.008777 -0.007684 0.020005 0.001941 -0.015494 0.000113 0.015381 1.297901 1.407487 -0.104881 -0.306674 1.070491 0.076208 1.415724 0.000539 6 H 2.686439 4.084271 5.214696 0.316236 0.570421 0.37996867E+01 0.31792427E+02 1.272688 1.251666 -1.113995 2.470195 0.999550 2.673305 7.529026 0.473445 1.546182 -0.658634 -0.008836 -0.009466 -0.023513 0.026843 -0.004083 -0.000452 0.010368 0.021845 0.006510 -0.017898 0.006315 0.011583 1.281927 1.201171 -0.010859 0.151786 1.078223 0.100507 1.566387 0.000802 7 H 3.854365 2.772970 6.934140 0.074176 1.286423 0.10445412E+02 0.10843955E+03 1.875008 1.822279 -0.946670 2.400677 0.996540 3.750071 10.422117 0.494890 1.192162 -0.729430 -0.017965 -0.039270 0.012700 0.045013 0.001110 0.001139 -0.002453 -0.005314 -0.031694 -0.011004 0.002586 0.008418 1.893607 1.629146 0.240264 -0.232101 2.036960 -0.429491 2.014716 0.000910 8 H 4.480164 2.483290 4.776149 0.130590 1.099657 0.86269974E+01 0.86202537E+02 1.754618 1.709417 -0.986915 2.397812 0.998138 3.570546 10.045096 0.482589 1.270188 -0.711108 -0.015062 -0.014293 -0.007282 0.022004 0.004941 -0.004234 0.002838 0.003980 -0.008006 -0.008206 0.001072 0.007134 1.769485 1.632391 0.275864 0.210118 1.827700 0.407661 1.848364 0.000081 9 H 5.816814 2.730955 5.608462 0.148038 1.125745 0.91229927E+01 0.91613062E+02 1.732215 1.721793 -1.034728 2.390070 0.998026 3.366627 9.219839 0.500530 1.218584 -0.725018 0.022680 -0.008563 0.011915 0.027012 -0.002947 -0.000137 -0.002863 0.013045 -0.014872 -0.007656 -0.001996 0.009652 1.714067 1.960428 -0.243393 0.156408 1.541859 -0.051295 1.639915 0.000173 10 H 3.402131 9.380335 5.113552 0.096414 1.129627 0.77295560E+01 0.76079379E+02 1.852080 1.663129 -1.306384 2.248533 0.993232 3.900576 11.340764 0.463730 1.341926 -0.692775 -0.044833 -0.000082 -0.008424 0.045617 -0.002532 0.002924 -0.009517 0.012253 -0.029000 -0.015920 0.003158 0.012762 1.956411 2.755850 -0.064516 0.202266 1.712264 0.022985 1.401119 -0.000432 11 H 4.706281 11.313011 4.917441 0.119594 1.109501 0.77120008E+01 0.75610865E+02 1.814594 1.652634 -1.248480 2.290659 0.993571 3.697071 10.611886 0.470404 1.328060 -0.696897 -0.015183 0.031308 -0.010849 0.036447 -0.001546 0.007003 -0.007069 -0.001924 -0.027867 -0.014164 0.003010 0.011154 1.899735 1.892445 -0.439161 0.116300 2.432937 -0.192243 1.373822 0.000220 12 H 1.084256 9.199008 5.971344 0.128119 1.113574 0.83264937E+01 0.83797295E+02 1.864213 1.753653 -1.422578 2.208957 0.992575 3.891213 11.576639 0.439422 1.385021 -0.684829 0.036311 -0.002837 0.005984 0.036910 0.002348 0.002722 0.000937 0.010126 -0.036395 -0.012479 0.000493 0.011986 1.909056 2.467063 -0.029773 0.114263 1.736878 -0.112242 1.523227 0.000395 13 H 6.695006 7.266332 6.167455 0.108272 1.002695 0.72073241E+01 0.69875284E+02 1.734900 1.629159 -1.219035 2.304923 0.994441 3.723905 10.829353 0.457481 1.380969 -0.686193 0.025913 -0.043954 0.010617 0.052117 -0.008873 0.001715 -0.004769 -0.009309 -0.035947 -0.012947 -0.003921 0.016868 1.793953 1.626480 -0.297684 0.166400 2.168569 -0.291323 1.586810 -0.000304 14 H 4.583887 17.770007 6.646151 0.318635 0.570207 0.36793620E+01 0.30576661E+02 1.273559 1.230557 -1.055936 2.485802 0.999626 2.719080 7.662706 0.477558 1.543343 -0.658125 0.017097 0.004085 0.013906 0.022414 0.001276 -0.008760 0.007735 0.020153 0.001941 -0.015545 0.000104 0.015441 1.297581 1.407166 -0.104852 0.306583 1.070241 -0.076189 1.415335 0.000556 15 H 4.228461 18.028729 5.214696 0.316228 0.570198 0.37978146E+01 0.31773381E+02 1.272506 1.251485 -1.112867 2.470870 0.999553 2.672572 7.526973 0.473399 1.546497 -0.658589 0.008839 0.009351 -0.023622 0.026899 -0.004175 0.000379 -0.010282 0.021904 0.006836 -0.017902 0.006350 0.011553 1.281754 1.201011 -0.010845 -0.151783 1.078084 -0.100504 1.566167 0.000821 16 H 3.060535 19.340030 6.934140 0.073970 1.287312 0.10454503E+02 0.10855683E+03 1.875802 1.823011 -0.946469 2.400655 0.996535 3.751527 10.427040 0.494818 1.192083 -0.729447 0.017923 0.039152 0.012762 0.044912 0.001018 -0.001176 0.002473 -0.005146 -0.031500 -0.010952 0.002669 0.008283 1.894435 1.629842 0.240503 0.232298 2.037864 0.429751 2.015599 0.000911 17 H 2.434736 19.629710 4.776149 0.130274 1.100530 0.86355749E+01 0.86308438E+02 1.755415 1.710153 -0.985746 2.398141 0.998145 3.572396 10.051002 0.482541 1.270018 -0.711143 0.015057 0.014206 -0.007262 0.021937 0.004837 0.004268 -0.002847 0.004124 -0.007776 -0.008172 0.001099 0.007073 1.770313 1.633133 0.276097 -0.210318 1.828538 -0.407942 1.849268 0.000020 18 H 1.098086 19.382044 5.608462 0.147475 1.127672 0.91424476E+01 0.91849292E+02 1.733398 1.722953 -1.037076 2.388408 0.998028 3.370275 9.229243 0.500699 1.217631 -0.725223 -0.022709 0.008614 0.011935 0.027062 -0.003038 0.000107 0.002780 0.012979 -0.014851 -0.007568 -0.002091 0.009658 1.715238 1.961800 -0.243603 -0.156581 1.542845 0.051359 1.641070 0.000065 19 H 3.512769 12.732665 5.113552 0.096424 1.129666 0.77302855E+01 0.76092604E+02 1.852548 1.663528 -1.306456 2.248524 0.993231 3.901391 11.345654 0.463514 1.342444 -0.692670 0.044832 0.000149 -0.008403 0.045613 -0.002554 -0.002925 0.009537 0.012265 -0.029074 -0.015953 0.003160 0.012793 1.956939 2.756677 -0.064455 -0.202342 1.712677 -0.022994 1.401463 -0.000437 20 H 2.208619 10.799989 4.917441 0.119310 1.110651 0.77216593E+01 0.75726899E+02 1.815538 1.653431 -1.248701 2.290319 0.993562 3.699266 10.618605 0.470407 1.327678 -0.696969 0.015196 -0.031263 -0.010847 0.036414 -0.001553 -0.007011 0.007068 -0.001897 -0.027988 -0.014195 0.003026 0.011169 1.900754 1.893482 -0.439473 -0.116391 2.434351 0.192374 1.374429 0.000222 21 H 5.830644 12.913992 5.971344 0.128137 1.113629 0.83275147E+01 0.83815589E+02 1.864752 1.754131 -1.423111 2.208697 0.992574 3.892356 11.583054 0.439194 1.385607 -0.684712 -0.036322 0.002896 0.005982 0.036925 0.002379 -0.002703 -0.000950 0.010155 -0.036400 -0.012477 0.000468 0.012010 1.909638 2.467902 -0.029815 -0.114327 1.737362 0.112297 1.523651 0.000385 22 H 0.219894 14.846668 6.167455 0.108393 1.003127 0.72117143E+01 0.69932566E+02 1.735693 1.629874 -1.222043 2.303521 0.994416 3.726060 10.838823 0.457261 1.381341 -0.686107 -0.025934 0.043937 0.010637 0.052117 -0.008925 -0.001645 0.004774 -0.009337 -0.035867 -0.012925 -0.003971 0.016896 1.794802 1.627244 -0.297878 -0.166530 2.169598 0.291544 1.587565 -0.000340 23 H 5.788463 6.713507 1.074749 0.318629 0.570417 0.36811109E+01 0.30594784E+02 1.273837 1.230823 -1.055575 2.485926 0.999626 2.719637 7.664687 0.477523 1.543277 -0.658133 -0.017083 0.004165 -0.013885 0.022404 -0.001373 -0.008776 -0.007684 0.020002 0.001936 -0.015493 0.000114 0.015379 1.297852 1.407429 0.104873 0.306655 1.070457 0.076202 1.415669 0.000536 24 H 6.143889 6.972229 2.506204 0.316251 0.570396 0.37994562E+01 0.31789941E+02 1.272639 1.251620 -1.113956 2.470223 0.999550 2.673187 7.528569 0.473460 1.546161 -0.658638 -0.008837 0.009470 0.023511 0.026843 0.004081 0.000451 0.010366 0.021843 0.006506 -0.017895 0.006315 0.011581 1.281878 1.201126 0.010856 -0.151776 1.078189 0.100502 1.566318 0.000798 25 H 0.396915 8.283530 0.786760 0.074211 1.286132 0.10442377E+02 0.10840016E+03 1.874741 1.822030 -0.946368 2.400850 0.996542 3.749554 10.420298 0.494917 1.192183 -0.729427 -0.017964 0.039282 -0.012701 0.045023 -0.001110 -0.001140 -0.002457 -0.005317 -0.031699 -0.011006 0.002585 0.008422 1.893332 1.628925 -0.240208 0.232044 2.036667 -0.429395 2.014403 0.000897 26 H 1.022714 8.573210 2.944751 0.130618 1.099455 0.86249965E+01 0.86177781E+02 1.754435 1.709248 -0.986725 2.397931 0.998138 3.570171 10.043853 0.482600 1.270230 -0.711101 -0.015058 0.014300 0.007279 0.022005 -0.004939 0.004235 0.002835 0.003976 -0.008005 -0.008204 0.001072 0.007132 1.769298 1.632219 -0.275818 -0.210076 1.827521 0.407594 1.848154 0.000070 27 H 2.359364 8.325544 2.112438 0.148079 1.125409 0.91194287E+01 0.91568191E+02 1.731871 1.721459 -1.034446 2.390240 0.998028 3.366052 9.217762 0.500578 1.218589 -0.725018 0.022680 0.008575 -0.011915 0.027017 0.002953 0.000137 -0.002864 0.013038 -0.014874 -0.007656 -0.001995 0.009651 1.713727 1.960010 0.243320 -0.156362 1.541578 -0.051281 1.639592 0.000157 28 H 6.859581 1.676165 2.607348 0.096407 1.129807 0.77310601E+01 0.76099067E+02 1.852381 1.663362 -1.306601 2.248429 0.993228 3.901197 11.343509 0.463660 1.342042 -0.692750 -0.044839 0.000095 0.008424 0.045623 0.002536 -0.002920 -0.009522 0.012275 -0.029026 -0.015932 0.003158 0.012775 1.956750 2.756399 0.064532 -0.202312 1.712539 0.022990 1.401313 -0.000424 29 H 1.248831 21.856489 2.803459 0.119399 1.109928 0.77154966E+01 0.75646499E+02 1.814295 1.652438 -1.247790 2.290819 0.993577 3.697159 10.608930 0.470721 1.327143 -0.697084 -0.015184 -0.031272 0.010887 0.036428 0.001571 -0.007024 -0.007139 -0.001945 -0.027950 -0.014228 0.002993 0.011235 1.899362 1.892033 0.438865 -0.116268 2.432382 -0.192205 1.373672 0.000235 30 H 4.541706 1.857492 1.749556 0.128118 1.113550 0.83263745E+01 0.83796886E+02 1.864288 1.753719 -1.422553 2.208972 0.992574 3.891380 11.577683 0.439378 1.385145 -0.684804 0.036312 0.002835 -0.005979 0.036910 -0.002351 -0.002720 0.000930 0.010121 -0.036424 -0.012487 0.000498 0.011989 1.909133 2.467160 0.029776 -0.114265 1.736951 -0.112251 1.523288 0.000401 31 H 3.237556 3.790168 1.553445 0.108284 1.002665 0.72070494E+01 0.69871976E+02 1.734868 1.629131 -1.219026 2.304934 0.994441 3.723831 10.829099 0.457483 1.380974 -0.686192 0.025913 0.043958 -0.010617 0.052120 0.008874 -0.001716 -0.004769 -0.009307 -0.035944 -0.012946 -0.003922 0.016868 1.793918 1.626451 0.297675 -0.166396 2.168517 -0.291315 1.586786 -0.000301 32 H 1.126437 15.399493 1.074749 0.319158 0.571505 0.36923914E+01 0.30728782E+02 1.278078 1.234777 -1.062465 2.483091 0.999574 2.728150 7.707441 0.475300 1.548462 -0.657223 0.017203 -0.004121 -0.013737 0.022397 -0.001701 0.008713 0.007334 0.020743 0.001732 -0.015534 0.000058 0.015476 1.302286 1.412467 0.105511 -0.308141 1.073761 -0.076659 1.420629 0.000278 33 H 0.771011 15.140771 2.506204 0.316275 0.569903 0.37963973E+01 0.31765396E+02 1.273157 1.252144 -1.108693 2.472961 0.999562 2.674771 7.538924 0.472667 1.548702 -0.658213 0.008999 -0.009243 0.023434 0.026750 0.003806 -0.000379 -0.010192 0.021894 0.006515 -0.017727 0.006370 0.011356 1.282423 1.201659 0.010966 0.151622 1.078632 -0.100474 1.566977 0.000751 34 H 6.517985 13.829470 0.786760 0.074527 1.287152 0.10453775E+02 0.10855382E+03 1.875953 1.823196 -0.950685 2.398886 0.996507 3.751811 10.430068 0.494663 1.192408 -0.729354 0.017755 -0.039179 -0.012765 0.044868 -0.001157 0.001059 0.002475 -0.005396 -0.031524 -0.010941 0.002488 0.008453 1.894570 1.629930 -0.240368 -0.232241 2.038014 0.429788 2.015765 0.001002 35 H 5.892186 13.539790 2.944751 0.130084 1.102485 0.86550096E+01 0.86552070E+02 1.757446 1.712014 -0.989622 2.396163 0.998121 3.576067 10.064493 0.482301 1.269926 -0.711149 0.014972 -0.014227 0.007253 0.021890 -0.004880 -0.004226 -0.002770 0.003948 -0.007824 -0.008105 0.001041 0.007064 1.772410 1.634925 -0.276627 0.210726 1.830727 -0.408817 1.851578 -0.000128 36 H 4.555536 13.787455 2.112438 0.147810 1.127341 0.91394186E+01 0.91818135E+02 1.733711 1.723198 -1.037979 2.388417 0.997999 3.369309 9.228820 0.500395 1.218381 -0.725057 -0.022714 -0.008491 -0.011876 0.027002 0.002816 -0.000160 0.002811 0.013066 -0.014942 -0.007599 -0.002018 0.009617 1.715576 1.962461 0.243743 0.156714 1.542977 0.051372 1.641291 -0.000016 37 H 0.055319 20.436835 2.607348 0.096282 1.126758 0.77059100E+01 0.75779039E+02 1.848288 1.660138 -1.298522 2.252209 0.993345 3.893344 11.310046 0.464393 1.341207 -0.692955 0.044703 0.000039 0.008582 0.045519 0.002557 0.003083 0.009628 0.012109 -0.028677 -0.015951 0.003168 0.012783 1.952167 2.748800 0.064202 0.201565 1.708908 -0.022931 1.398792 -0.000158 38 H 5.666069 0.256511 2.803459 0.119254 1.111037 0.77245146E+01 0.75759425E+02 1.815671 1.653505 -1.249038 2.290082 0.993558 3.699792 10.619297 0.470511 1.327306 -0.697040 0.015180 0.031310 0.010817 0.036439 0.001549 0.007029 0.007068 -0.001927 -0.028161 -0.014248 0.003057 0.011190 1.900920 1.893635 0.439608 0.116419 2.434621 0.192416 1.374505 0.000243 39 H 2.373194 20.255508 1.749556 0.127872 1.113492 0.83253517E+01 0.83781679E+02 1.864093 1.753522 -1.421184 2.209526 0.992572 3.890727 11.574345 0.439449 1.385004 -0.684841 -0.036205 -0.002929 -0.006067 0.036826 -0.002320 0.002816 -0.000882 0.009967 -0.035946 -0.012350 0.000499 0.011851 1.908932 2.466930 0.029831 0.114321 1.736717 0.112225 1.523150 0.000481 40 H 3.677344 18.322832 1.553445 0.109121 0.999769 0.71824464E+01 0.69582807E+02 1.732528 1.627161 -1.222232 2.304296 0.994406 3.719120 10.815963 0.457359 1.382356 -0.685933 -0.025938 -0.044307 -0.010559 0.052415 0.009234 0.001591 0.004786 -0.009817 -0.035395 -0.012778 -0.004416 0.017194 1.791395 1.624356 0.296889 0.165986 2.165004 0.290561 1.584825 -0.000527 41 C 5.056866 4.393853 7.405887 0.588501 20.595550 0.25717605E+03 0.53749313E+04 7.016595 5.766694 -0.055222 2.048798 0.999407 22.362494 63.361949 0.604379 0.484903 -1.010648 0.051786 0.044375 0.039627 0.078875 -0.000066 -0.092668 -0.001766 0.088087 0.085898 -0.063800 -0.058057 0.121857 7.705802 6.958967 -0.332600 3.496414 7.408431 -0.288437 8.750008 0.002342 42 C 4.177983 3.591151 6.457761 0.071404 24.660965 0.37540699E+03 0.85013648E+04 7.393838 6.426259 -0.231207 1.950228 0.998511 26.114830 73.499905 0.655654 0.412520 -1.067521 -0.069161 0.034161 -0.110020 0.134368 -0.059810 -0.012659 -0.012803 0.033306 -0.071799 -0.059173 -0.014936 0.074109 8.018092 7.930050 -0.256141 -0.193375 6.433893 0.450776 9.690333 0.004047 43 C 4.993941 3.168793 5.273375 -0.396820 30.572492 0.51453102E+03 0.12604470E+05 8.412451 7.428073 -0.110503 1.932744 0.998840 31.931534 93.401588 0.621757 0.402135 -1.074596 -0.035528 0.029191 0.050490 0.068291 -0.012619 -0.018737 0.019622 0.052216 -0.044392 -0.036653 -0.008759 0.045412 9.061722 7.859854 0.060633 -2.490675 7.317661 0.532404 12.007651 0.003745 44 C 5.421282 4.300978 4.249583 0.680702 19.414632 0.21881143E+03 0.43918042E+04 6.704508 5.314114 0.117987 2.121233 0.999507 21.019422 58.351052 0.630536 0.483975 -1.011200 0.019332 0.024735 -0.024933 0.040090 0.015334 0.071324 0.000040 0.110256 -0.003144 -0.061623 -0.043446 0.105068 7.485362 6.060190 -1.009564 -3.375568 7.480962 0.984171 8.914935 0.002332 45 C 4.335642 9.344954 5.288044 0.079580 31.505981 0.37788518E+03 0.86060536E+04 8.807266 6.578928 0.026278 2.010441 0.999575 27.109956 77.526906 0.626153 0.429518 -1.052564 0.032982 -0.047819 0.014754 0.059935 -0.007382 -0.002845 0.011790 0.021192 0.084288 -0.028906 -0.002257 0.031163 10.129130 12.321118 1.342589 1.143091 13.234615 -0.944605 4.831656 -0.014226 46 C 5.110111 10.492618 5.170687 -0.193876 37.345563 0.46821547E+03 0.11226108E+05 9.721408 7.234157 0.083943 1.993074 0.999425 30.340094 88.402637 0.609483 0.419142 -1.061294 0.006722 -0.004980 0.009755 0.012851 -0.021658 0.008951 -0.001731 -0.039082 0.031999 -0.035721 0.009961 0.025760 11.177208 14.131497 2.039610 1.156377 14.345968 -0.964419 5.054158 -0.000246 47 C 6.475804 10.437336 5.425476 0.094470 36.810741 0.41075016E+03 0.94607160E+04 9.632817 6.760305 -0.066760 1.987737 0.999078 26.300461 73.311884 0.637344 0.417240 -1.070409 -0.013551 -0.005487 0.008489 0.016906 0.002332 -0.012122 0.008660 -0.004191 -0.020835 -0.018568 0.006224 0.012344 11.836606 13.041991 3.061934 1.097947 17.414039 -1.013426 5.053788 -0.022477 48 C 0.151436 9.236600 5.796852 -0.189085 36.318384 0.47995597E+03 0.11603662E+05 9.601853 7.359911 -0.071150 1.946092 0.998834 30.577108 90.086402 0.598601 0.423229 -1.056480 -0.007847 -0.001592 -0.000916 0.008059 -0.003446 -0.004361 0.018252 0.035838 0.031605 -0.031219 0.009497 0.021722 11.031544 10.937255 0.942850 0.658187 16.556047 -2.028813 5.601332 -0.000045 49 C 6.292559 8.088935 5.914209 0.087038 28.991423 0.38185270E+03 0.87291185E+04 8.399796 6.669057 0.027252 2.021878 0.998882 26.901735 77.364265 0.613433 0.436781 -1.046964 -0.043273 0.012278 -0.016945 0.048067 -0.025846 -0.005076 0.010011 0.003209 0.083531 -0.040039 0.006765 0.033274 9.390904 10.911841 1.045646 1.178126 11.812199 -1.575777 5.448672 -0.014806 50 C 1.858034 17.719147 7.405887 0.587983 20.606443 0.25734456E+03 0.53800193E+04 7.021620 5.770366 -0.085627 2.039041 0.999374 22.379421 63.445539 0.603829 0.485202 -1.010363 -0.052449 -0.044677 0.039626 0.079481 0.000188 0.092080 0.001477 0.088178 0.082410 -0.063333 -0.057678 0.121011 7.711863 6.964866 -0.332148 -3.500269 7.412758 0.287598 8.757966 0.000024 51 C 2.736917 18.521849 6.457761 0.071688 24.658319 0.37532303E+03 0.84990964E+04 7.393582 6.425565 -0.230587 1.950441 0.998516 26.113635 73.498016 0.655677 0.412524 -1.067505 0.069204 -0.034189 -0.109826 0.134238 -0.060078 0.012671 0.012998 0.033152 -0.070889 -0.059554 -0.014635 0.074189 8.018437 7.930350 -0.255403 0.193074 6.433603 -0.451644 9.691357 0.004128 52 C 1.920959 18.944207 5.273375 -0.397088 30.587494 0.51482300E+03 0.12613403E+05 8.414300 7.429179 -0.108392 1.933047 0.998858 31.947281 93.454045 0.621837 0.402027 -1.074669 0.035801 -0.029254 0.050543 0.068499 -0.013079 0.018370 -0.019828 0.051428 -0.044739 -0.036620 -0.008595 0.045215 9.064426 7.861390 0.061121 2.491310 7.318682 -0.532403 12.013207 0.003623 53 C 1.493618 17.812021 4.249583 0.678685 19.445699 0.21922889E+03 0.44025076E+04 6.712507 5.319805 0.114750 2.120326 0.999565 21.041873 58.438649 0.630056 0.484089 -1.011088 -0.020858 -0.025954 -0.024295 0.041218 0.015628 -0.069017 0.000720 0.109338 -0.004834 -0.061233 -0.041402 0.102635 7.495047 6.067452 -1.010385 3.381496 7.488700 -0.985121 8.928990 -0.000804 54 C 2.579258 12.768046 5.288044 0.079596 31.514708 0.37799870E+03 0.86096078E+04 8.810040 6.580740 0.025002 2.010040 0.999573 27.114365 77.553371 0.625925 0.429626 -1.052459 -0.032971 0.047971 0.014749 0.060049 -0.007217 0.002952 -0.011769 0.021283 0.084393 -0.028863 -0.002338 0.031202 10.132464 12.325871 1.343633 -1.143452 13.238292 0.945314 4.833228 -0.014437 55 C 1.804789 11.620381 5.170687 -0.194253 37.369101 0.46854760E+03 0.11236264E+05 9.725324 7.236649 0.084344 1.992974 0.999429 30.354716 88.459036 0.609376 0.419134 -1.061281 -0.006804 0.005127 0.009669 0.012887 -0.021800 -0.009046 0.001829 -0.039205 0.031198 -0.035754 0.009692 0.026063 11.181863 14.137582 2.040243 -1.156874 14.351987 0.965127 5.056021 -0.000213 56 C 0.439096 11.675664 5.425476 0.093891 36.825842 0.41094470E+03 0.94663103E+04 9.634923 6.761551 -0.066535 1.987720 0.999080 26.308130 73.337394 0.637336 0.417196 -1.070438 0.013585 0.005540 0.008451 0.016931 0.002546 0.012037 -0.008602 -0.004330 -0.021770 -0.018688 0.006585 0.012103 11.839275 13.045334 3.062045 -1.098265 17.417652 1.013927 5.054839 -0.022744 57 C 6.763464 12.876400 5.796852 -0.188900 36.319899 0.47998591E+03 0.11604911E+05 9.602998 7.360740 -0.072115 1.945803 0.998833 30.578610 90.101576 0.598476 0.423298 -1.056405 0.007907 0.001719 -0.000945 0.008146 -0.003573 0.004358 -0.018272 0.035829 0.031645 -0.031242 0.009459 0.021782 11.032785 10.939266 0.941874 -0.658471 16.556807 2.029581 5.602283 -0.000055 58 C 0.622341 14.024065 5.914209 0.087368 28.992887 0.38187858E+03 0.87302498E+04 8.401488 6.670305 0.023350 2.020665 0.998876 26.903623 77.383427 0.613207 0.436915 -1.046837 0.043204 -0.012327 -0.016908 0.048004 -0.025891 0.005234 -0.010036 0.003613 0.084591 -0.040266 0.006644 0.033623 9.392960 10.914748 1.045095 -1.178500 11.813980 1.576821 5.450153 -0.014986 59 C 1.599416 6.662647 0.315013 0.588508 20.595561 0.25717666E+03 0.53749343E+04 7.016541 5.766666 -0.055206 2.048803 0.999407 22.362348 63.360982 0.604387 0.484897 -1.010653 0.051789 -0.044378 -0.039624 0.078877 0.000065 0.092667 -0.001764 0.088072 0.085874 -0.063803 -0.058048 0.121850 7.705728 6.958896 0.332631 -3.496359 7.408388 -0.288488 8.749900 0.002337 60 C 0.720533 7.465349 1.263139 0.071411 24.660442 0.37539997E+03 0.85011249E+04 7.393649 6.426156 -0.231061 1.950284 0.998511 26.114011 73.496083 0.655669 0.412515 -1.067529 -0.069160 -0.034152 0.110025 0.134369 0.059815 0.012649 -0.012804 0.033300 -0.071841 -0.059170 -0.014950 0.074119 8.017847 7.929789 0.256128 0.193291 6.433753 0.450791 9.689999 0.004037 61 C 1.536491 7.887707 2.447525 -0.396818 30.571629 0.51451753E+03 0.12603980E+05 8.412197 7.427933 -0.110305 1.932823 0.998840 31.930091 93.394906 0.621773 0.402131 -1.074605 -0.035527 -0.029169 -0.050498 0.068286 0.012631 0.018755 0.019611 0.052165 -0.044399 -0.036630 -0.008780 0.045410 9.061394 7.859465 -0.060674 2.490558 7.317577 0.532377 12.007139 0.003725 62 C 1.963832 6.755521 3.471317 0.680697 19.414641 0.21881203E+03 0.43918148E+04 6.704484 5.314108 0.118039 2.121248 0.999507 21.019393 58.350767 0.630540 0.483973 -1.011202 0.019334 -0.024739 0.024931 0.040092 -0.015333 -0.071325 0.000041 0.110249 -0.003158 -0.061619 -0.043448 0.105067 7.485315 6.060154 1.009565 3.375527 7.480942 0.984221 8.914849 0.002327 63 C 0.878192 1.711546 2.432856 0.079545 31.511188 0.37795142E+03 0.86080025E+04 8.808232 6.579503 0.025814 2.010245 0.999575 27.113316 77.540361 0.626121 0.429518 -1.052557 0.033022 0.047890 -0.014723 0.060005 0.007346 0.002838 0.011766 0.021363 0.084255 -0.028948 -0.002189 0.031137 10.130302 12.323123 -1.343062 -1.143267 13.235654 -0.944653 4.832130 -0.014207 64 C 1.652661 0.563881 2.550213 -0.194206 37.358962 0.46841533E+03 0.11232000E+05 9.722930 7.235283 0.083935 1.992889 0.999429 30.349335 88.431366 0.609493 0.419094 -1.061334 0.006790 0.005043 -0.009681 0.012855 0.021724 -0.009062 -0.001857 -0.039173 0.031619 -0.035756 0.009780 0.025976 11.178846 14.134011 -2.041021 -1.156492 14.347639 -0.964489 5.054889 -0.000363 65 C 3.018354 0.619164 2.295424 0.094314 36.819239 0.41085953E+03 0.94638640E+04 9.633913 6.760981 -0.067010 1.987571 0.999079 26.305167 73.327418 0.637344 0.417212 -1.070427 -0.013592 0.005615 -0.008470 0.016971 -0.002352 0.012107 0.008684 -0.004142 -0.021156 -0.018618 0.006285 0.012332 11.837959 13.043469 -3.062934 -1.098043 17.416112 -1.013525 5.054296 -0.022610 66 C 3.608886 1.819900 1.924048 -0.189138 36.321677 0.48001236E+03 0.11605437E+05 9.602529 7.360434 -0.071299 1.946025 0.998833 30.579370 90.096453 0.598565 0.423239 -1.056467 -0.007862 0.001558 0.000960 0.008072 0.003437 0.004333 0.018209 0.035924 0.031438 -0.031210 0.009555 0.021655 11.032297 10.938154 -0.942940 -0.658269 16.557006 -2.028967 5.601731 -0.000196 67 C 2.835109 2.967565 1.806691 0.087075 28.990851 0.38184364E+03 0.87288683E+04 8.399674 6.668961 0.027382 2.021921 0.998882 26.901584 77.363890 0.613439 0.436779 -1.046964 -0.043301 -0.012273 0.016957 0.048095 0.025863 0.005066 0.009993 0.003175 0.083510 -0.040050 0.006794 0.033256 9.390762 10.911789 -1.045633 -1.178137 11.811868 -1.575757 5.448629 -0.014740 68 C 5.315484 15.450353 0.315013 0.585006 20.615240 0.25745749E+03 0.53821821E+04 7.018836 5.768078 -0.057681 2.048370 0.999309 22.382428 63.422540 0.604596 0.484605 -1.010822 -0.052153 0.044006 -0.039689 0.078941 -0.000005 -0.090563 0.002331 0.085736 0.085739 -0.062492 -0.056665 0.119157 7.708829 6.963387 0.332746 3.499094 7.409563 0.288614 8.753536 -0.000847 69 C 6.194367 14.647651 1.263139 0.070894 24.639657 0.37496404E+03 0.84898915E+04 7.393693 6.425540 -0.219791 1.954752 0.998736 26.105114 73.496388 0.655138 0.412915 -1.067131 0.068762 0.034250 0.109562 0.133810 0.060202 -0.012293 0.013725 0.030923 -0.074048 -0.059516 -0.014999 0.074515 8.018681 7.931978 0.257211 -0.192794 6.433949 -0.451752 9.690117 0.005145 70 C 5.378409 14.225293 2.447525 -0.396663 30.565797 0.51432919E+03 0.12598022E+05 8.409378 7.424795 -0.102442 1.935045 0.998890 31.930501 93.386497 0.622137 0.401938 -1.074750 0.035176 0.028976 -0.050087 0.067717 0.012497 -0.019000 -0.019571 0.051992 -0.042404 -0.036433 -0.008808 0.045241 9.059082 7.859068 -0.059881 -2.488952 7.314485 -0.534549 12.003693 0.003923 71 C 4.951068 15.357478 3.471317 0.678869 19.425887 0.21896000E+03 0.43949438E+04 6.703420 5.313394 0.126078 2.123794 0.999510 21.022493 58.335114 0.631113 0.483516 -1.011576 -0.020157 0.024520 0.024872 0.040326 -0.015795 0.071079 0.000093 0.108470 -0.003060 -0.061473 -0.042815 0.104287 7.484308 6.059416 1.009271 -3.375414 7.479328 -0.984036 8.914181 0.000513 72 C 6.036708 20.401454 2.432856 0.078275 31.524392 0.37818218E+03 0.86143684E+04 8.810659 6.581875 0.035600 2.013268 0.999593 27.119670 77.557524 0.625971 0.429566 -1.052553 -0.033085 -0.047691 -0.014396 0.059802 0.007192 -0.002867 -0.011750 0.022137 0.083713 -0.029113 -0.001840 0.030953 10.132845 12.321403 -1.344574 1.142584 13.243486 0.945627 4.833645 -0.013471 73 C 5.262239 21.549118 2.550213 -0.193889 37.361904 0.46843447E+03 0.11232870E+05 9.723978 7.235800 0.083174 1.992619 0.999427 30.351940 88.448199 0.609409 0.419137 -1.061279 -0.007000 -0.005417 -0.009661 0.013102 0.021740 0.009198 0.001845 -0.039758 0.029772 -0.035724 0.009347 0.026377 11.180121 14.133254 -2.038847 1.156533 14.351655 0.965359 5.055454 -0.000143 74 C 3.896546 21.493836 2.295424 0.093639 36.832345 0.41104160E+03 0.94690005E+04 9.635572 6.762051 -0.067163 1.987456 0.999080 26.311661 73.346482 0.637361 0.417160 -1.070473 0.013767 -0.005655 -0.008474 0.017126 -0.002608 -0.011949 -0.008552 -0.004477 -0.022697 -0.018759 0.006789 0.011970 11.840127 13.045163 -3.063267 1.098047 17.420182 1.013927 5.055037 -0.023586 75 C 3.306014 20.293100 1.924048 -0.189202 36.305326 0.47976569E+03 0.11597709E+05 9.598567 7.357606 -0.067745 1.947189 0.998840 30.571824 90.060424 0.598808 0.423131 -1.056559 0.007668 -0.001624 0.000952 0.007896 0.003807 -0.004083 -0.018251 0.036276 0.031202 -0.031401 0.009792 0.021608 11.027473 10.934308 -0.941903 0.658152 16.548364 2.028086 5.599748 0.000271 76 C 4.079791 19.145435 1.806691 0.088580 29.000385 0.38205085E+03 0.87357704E+04 8.406294 6.674566 0.015645 2.018128 0.998896 26.906263 77.415320 0.612590 0.437276 -1.046549 0.043695 0.012068 0.017256 0.048504 0.026733 -0.005443 -0.010396 0.003733 0.087419 -0.041589 0.006814 0.034775 9.398165 10.922100 -1.048650 1.178647 11.819649 1.576485 5.452745 -0.017007 77 N 3.005907 4.385008 6.023074 -0.673236 33.069112 0.62144403E+03 0.15793594E+05 8.614545 8.028457 -0.213144 1.909835 0.997824 32.644861 94.000383 0.619632 0.388950 -1.094955 0.079848 -0.079927 0.035771 0.118505 -0.064465 0.030615 0.015454 0.171043 -0.005542 -0.111713 -0.001489 0.113202 8.971430 10.936509 -1.725861 0.116162 6.957475 -0.009762 9.020304 0.034335 78 N 4.923409 8.142007 5.659420 -0.242629 40.117945 0.56279657E+03 0.13812929E+05 9.722240 7.632727 0.090624 2.045033 0.999027 28.256731 77.366107 0.642884 0.388186 -1.106603 0.087186 0.142113 -0.026850 0.168874 -0.072175 0.024598 0.008320 0.069563 0.042554 -0.091120 0.013668 0.077451 11.022602 13.716139 0.276032 1.695178 13.369714 -1.365788 5.981953 0.020754 79 N 3.908993 17.727992 6.023074 -0.673292 33.067177 0.62137279E+03 0.15790762E+05 8.612800 8.026692 -0.209234 1.911011 0.997837 32.642412 93.979228 0.619873 0.388823 -1.095084 -0.079939 0.079708 0.035745 0.118411 -0.064748 -0.030639 -0.015353 0.171865 -0.003032 -0.112507 -0.000832 0.113338 8.970092 10.936038 -1.725652 -0.116328 6.955171 0.008814 9.019067 0.034152 80 N 1.991491 13.970993 5.659420 -0.242278 40.115057 0.56274584E+03 0.13811330E+05 9.721469 7.632103 0.094493 2.046215 0.999044 28.255180 77.360105 0.642947 0.388157 -1.106627 -0.087094 -0.142226 -0.026771 0.168909 -0.072218 -0.024422 -0.008421 0.070153 0.044594 -0.091570 0.014321 0.077249 11.021821 13.716622 0.275165 -1.694957 13.366819 1.366610 5.982024 0.020540 81 N 6.463357 6.671492 1.697826 -0.673228 33.068709 0.62143586E+03 0.15793315E+05 8.614467 8.028416 -0.213161 1.909836 0.997824 32.644461 93.998623 0.619633 0.388951 -1.094956 0.079848 0.079948 -0.035773 0.118520 0.064446 -0.030612 0.015450 0.171019 -0.005610 -0.111680 -0.001511 0.113191 8.971332 10.936336 1.725783 -0.116160 6.957457 -0.009752 9.020202 0.034328 82 N 1.465959 2.914493 2.061480 -0.242700 40.122450 0.56286627E+03 0.13815173E+05 9.723191 7.633385 0.090211 2.044895 0.999025 28.258445 77.374239 0.642828 0.388204 -1.106581 0.087201 -0.142134 0.026859 0.168900 0.072159 -0.024607 0.008275 0.069550 0.042336 -0.091058 0.013578 0.077480 11.023739 13.717655 -0.276342 -1.695349 13.371078 -1.365931 5.982485 0.020504 83 N 0.451543 15.441508 1.697826 -0.672905 33.112288 0.62264552E+03 0.15836726E+05 8.633849 8.045493 -0.250069 1.898711 0.997630 32.672820 94.214561 0.617712 0.389848 -1.093982 -0.080530 -0.079380 -0.035798 0.118608 0.059463 0.031175 -0.015165 0.175399 -0.003777 -0.110585 -0.001788 0.112373 8.992761 10.965175 1.731116 0.114301 6.972945 0.009696 9.040162 0.034252 84 N 5.448941 19.198507 2.061480 -0.243051 40.162169 0.56359014E+03 0.13835839E+05 9.722289 7.632579 0.118033 2.052504 0.999148 28.286895 77.431989 0.643655 0.387624 -1.107119 -0.088077 0.142110 0.027246 0.169396 0.071619 0.024180 -0.008997 0.074809 0.049103 -0.092784 0.015760 0.077024 11.022787 13.715905 -0.279297 1.693951 13.370359 1.366412 5.982097 0.020793 85 O 5.834101 3.776900 0.474835 -0.566723 38.199224 0.56978368E+03 0.13884610E+05 8.981936 7.385931 0.318238 2.143245 0.997408 28.013408 73.909913 0.700085 0.359031 -1.140038 -0.011846 0.037129 0.006281 0.039476 -0.018565 -0.004974 -0.050948 0.091040 0.135871 -0.090898 0.025987 0.064911 10.111709 10.859483 -1.016521 5.419990 7.084995 -2.133501 12.390650 0.036439 86 O 4.868090 5.641026 7.437543 -0.545116 33.188641 0.57983431E+03 0.14184422E+05 8.162485 7.472071 0.219770 2.133679 0.995944 27.300489 72.052466 0.693408 0.361085 -1.138975 0.006368 -0.020223 0.023136 0.031381 -0.009482 -0.039107 -0.004473 -0.029471 -0.019193 -0.049635 0.018542 0.031093 8.524591 7.258672 -0.581567 2.089525 10.313740 -0.694159 8.001360 0.035864 87 O 5.161281 5.461911 4.488931 -0.561296 34.312543 0.56208319E+03 0.13637831E+05 8.286611 7.335653 0.474568 2.206911 0.997778 27.382928 71.872914 0.703158 0.359011 -1.141108 0.007449 -0.016070 0.004285 0.018224 -0.021944 0.048071 0.034775 0.031708 -0.043551 -0.073392 0.017427 0.055965 8.795886 7.235155 -2.173016 -2.318603 11.044808 2.517363 8.107694 0.030445 88 O 6.123835 3.823338 3.344694 -0.577138 44.826445 0.60151979E+03 0.14852149E+05 10.004481 7.586587 0.154875 2.094623 0.996850 27.947552 74.128544 0.691341 0.358818 -1.140651 0.001104 0.013225 0.008632 0.015831 -0.015222 0.003828 0.033755 0.075779 0.101888 -0.068966 0.023565 0.045401 11.881592 11.776200 -1.525251 -7.272859 7.892172 2.312238 15.976403 0.037634 89 O 1.080799 18.336100 0.474835 -0.566259 38.270449 0.57106093E+03 0.13924073E+05 8.992819 7.393967 0.316269 2.141514 0.997575 28.044063 74.022452 0.699711 0.359008 -1.140011 0.014190 -0.036696 0.006305 0.039847 -0.015378 0.002849 0.055173 0.086659 0.131952 -0.090421 0.023187 0.067234 10.125025 10.874219 -1.017545 -5.429123 7.093026 2.136104 12.407829 0.038494 90 O 2.046810 16.471974 7.437543 -0.543834 33.225523 0.58067561E+03 0.14212362E+05 8.175204 7.482848 0.206574 2.130041 0.995719 27.301033 72.109170 0.692057 0.361603 -1.138390 -0.006008 0.020408 0.024090 0.032139 -0.010293 0.038891 0.003850 -0.029212 -0.021912 -0.049573 0.018192 0.031381 8.538823 7.272646 -0.582663 -2.096503 10.327634 0.694775 8.016190 0.035682 91 O 1.753619 16.651089 4.488931 -0.561179 34.274796 0.56129118E+03 0.13613352E+05 8.279410 7.329499 0.478703 2.208779 0.997718 27.366274 71.807357 0.703619 0.358915 -1.141223 -0.006841 0.016449 0.003496 0.018154 -0.022510 -0.046347 -0.033863 0.032282 -0.045429 -0.072026 0.017487 0.054539 8.788171 7.228261 -2.170566 2.316162 11.034540 -2.514946 8.101712 0.029483 92 O 0.791065 18.289662 3.344694 -0.573007 44.738395 0.59989571E+03 0.14805081E+05 10.002529 7.584555 0.107519 2.081133 0.996646 27.893199 74.016616 0.690169 0.359597 -1.139799 0.001040 -0.011611 0.006487 0.013341 -0.010483 0.002451 -0.039898 0.065571 0.100438 -0.066536 0.015861 0.050675 11.880412 11.773405 -1.524116 7.272803 7.889281 -2.310772 15.978551 0.040855 93 O 2.376651 7.279600 7.246065 -0.566687 38.195684 0.56972268E+03 0.13882725E+05 8.981301 7.385479 0.318366 2.143301 0.997409 28.012397 73.905731 0.700116 0.359025 -1.140044 -0.011835 -0.037116 -0.006275 0.039459 0.018562 0.004975 -0.050942 0.091017 0.135827 -0.090879 0.025983 0.064897 10.110927 10.858593 1.016474 -5.419414 7.084626 -2.133363 12.389561 0.036438 94 O 1.410640 5.415474 0.283357 -0.545141 33.189654 0.57985644E+03 0.14185089E+05 8.162617 7.472185 0.219893 2.133707 0.995945 27.301027 72.054049 0.693407 0.361082 -1.138978 0.006384 0.020232 -0.023145 0.031397 0.009476 0.039109 -0.004468 -0.029467 -0.019192 -0.049633 0.018538 0.031095 8.524737 7.258813 0.581557 -2.089593 10.313866 -0.694171 8.001532 0.035867 95 O 1.703831 5.594589 3.231969 -0.561324 34.313501 0.56210296E+03 0.13638433E+05 8.286763 7.335783 0.474570 2.206903 0.997778 27.383390 71.874497 0.703152 0.359012 -1.141107 0.007461 0.016078 -0.004284 0.018235 0.021935 -0.048068 0.034777 0.031713 -0.043543 -0.073386 0.017422 0.055964 8.796044 7.235271 2.173036 2.318649 11.045002 2.517429 8.107860 0.030446 96 O 2.666385 7.233162 4.376206 -0.577109 44.823663 0.60148064E+03 0.14850932E+05 10.004038 7.586329 0.154784 2.094606 0.996850 27.946838 74.125872 0.691355 0.358817 -1.140653 0.001111 -0.013228 -0.008632 0.015834 0.015207 -0.003818 0.033747 0.075780 0.101883 -0.068955 0.023560 0.045396 11.880965 11.775527 1.525135 7.272324 7.891904 2.312121 15.975463 0.037650 97 O 4.538249 14.833400 7.246065 -0.568933 38.310568 0.57174108E+03 0.13944591E+05 8.998938 7.398298 0.316315 2.141699 0.997432 28.059533 74.070010 0.699526 0.359001 -1.140034 0.012343 0.037675 -0.005484 0.040023 0.018472 -0.003480 0.051024 0.090295 0.133338 -0.090175 0.025647 0.064529 10.132626 10.884024 1.018579 5.434455 7.097026 2.138030 12.416829 0.034452 98 O 5.504260 16.697526 0.283357 -0.543213 33.215369 0.58045297E+03 0.14205897E+05 8.174067 7.482102 0.197528 2.126909 0.995863 27.299494 72.108269 0.691979 0.361669 -1.138310 -0.005647 -0.018438 -0.024539 0.031210 0.012392 -0.035738 0.000716 -0.035125 -0.021069 -0.047819 0.016054 0.031765 8.537372 7.271635 0.583532 2.095283 10.326737 0.696618 8.013746 0.036801 99 O 5.211069 16.518411 3.231969 -0.558172 34.233625 0.56041470E+03 0.13586462E+05 8.271723 7.323126 0.484793 2.210260 0.997895 27.351578 71.748355 0.704035 0.358852 -1.141301 -0.008731 -0.014004 -0.001959 0.016619 0.022829 0.046837 -0.030113 0.029930 -0.046475 -0.069749 0.015460 0.054289 8.779667 7.222056 2.167849 -2.313131 11.023989 -2.511849 8.092956 0.032595 100 O 4.248515 14.879838 4.376206 -0.577286 44.838880 0.60171326E+03 0.14858138E+05 10.006288 7.587994 0.153752 2.094115 0.996871 27.952461 74.144875 0.691251 0.358836 -1.140636 -0.000762 0.013494 -0.009006 0.016241 0.014946 0.003183 -0.034066 0.075258 0.100928 -0.068661 0.023235 0.045426 11.884444 11.778651 1.524394 -7.275011 7.891888 -2.311319 15.982793 0.036977 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 11.998550 The total net atomic charge of the unit cell is -0.000004 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= 11801 The rms potential error without charges in kcal/mol is= 2.56393 The rms potential error with partial charges in kcal/mol is= 0.62411 The RRMSE value at monopole order= 0.24342 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.61145 The RRMSE value at monopole order with cloud penetration is= 0.23848 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.24853 The RRMSE value at dipole order= 0.09693 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.23616 The RRMSE value at dipole order with cloud penetration= 0.09211 ****************************************************** 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.