172 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.760000 0.000000 0.000000 }, { -5.853837 14.098297 0.000000 }, { -5.853837 -5.584186 12.945225 }] Co -1.052136 -0.726507 10.766673 0.656909 Co -3.275538 -1.659738 9.347747 0.660031 Co 4.104462 9.240618 2.178552 0.657289 Co 6.327864 10.173849 3.597478 0.659239 H 3.320609 3.740472 1.833044 0.114883 H 2.503824 2.784198 3.723047 0.112231 H -0.282851 0.907314 1.576728 0.113134 H -5.357723 -3.653191 12.635834 0.111980 H 2.124800 1.350499 5.268707 0.112811 H 1.273903 0.508669 7.216963 0.117444 H -2.124113 -0.366078 5.342494 0.113156 H -1.305337 0.533107 3.421423 0.111036 H 1.831263 -1.481948 11.204092 0.098520 H 3.809662 -0.592105 11.922552 0.123521 H 7.702559 8.303521 -0.022007 0.121126 H -0.071288 1.774151 12.120614 0.099947 H -3.806451 8.799124 1.280283 0.170231 H 9.763326 9.314193 0.400007 0.181776 H 9.478812 8.419218 1.654400 0.182713 H -7.648283 8.312550 8.784630 0.114766 H -6.831498 6.198356 8.914082 0.112158 H -4.044823 7.425718 11.487593 0.113116 H 1.030049 -4.535253 11.294709 0.111945 H -6.452474 4.211240 9.618302 0.112662 H -5.601577 2.088888 9.619597 0.117401 H -2.203561 3.463569 11.165257 0.113089 H -3.022337 5.583678 11.100530 0.110923 H 8.601063 -2.360604 9.868145 0.098261 H 6.622664 -2.667845 8.766506 0.123380 H 8.583604 -2.275042 5.329549 0.120969 H 10.503614 -1.912459 6.515332 0.099659 H -0.521223 10.823780 4.358657 0.170100 H 0.669000 11.836072 4.234383 0.181739 H 0.953514 10.329784 4.559308 0.182409 H -0.268283 4.773639 11.112181 0.114871 H 0.548502 5.729913 9.222178 0.112187 H 3.335177 7.606797 11.368497 0.113077 H 8.410049 12.167302 0.309391 0.111932 H 0.927526 7.163612 7.676518 0.112765 H 1.778423 8.005442 5.728262 0.117414 H 5.176439 8.880189 7.602731 0.113145 H 4.357663 7.981004 9.523802 0.110992 H 1.221063 9.996059 1.741133 0.098453 H -0.757336 9.106216 1.022673 0.123446 H 1.203604 5.794776 0.022007 0.120993 H 3.123614 6.739960 0.824611 0.099829 H 6.858777 -0.285013 11.664942 0.170198 H -6.711000 -0.800082 12.545218 0.181733 H -6.426486 0.094893 11.290825 0.182734 H 10.700609 0.201561 4.160595 0.114735 H 9.883824 2.315755 4.031143 0.112162 H 7.097149 1.088393 1.457632 0.113115 H 2.022277 13.049364 1.650516 0.111989 H 9.504800 4.302871 3.326923 0.112685 H 8.653903 6.425223 3.325628 0.117410 H 5.255887 5.050542 1.779968 0.113072 H 6.074663 2.930433 1.844695 0.110914 H -5.548737 10.874715 3.077080 0.098392 H -3.570338 11.181956 4.178719 0.123454 H 0.322559 -3.309144 7.615676 0.121048 H -7.451288 10.426570 6.429893 0.099783 H 3.573549 -2.309669 8.586568 0.170148 H 2.383326 -3.321961 8.710842 0.181747 H 2.098812 -1.815673 8.385917 0.182342 C -3.286565 -2.045412 12.234144 0.567633 C 2.000390 2.939671 0.537874 -0.028242 C 2.584455 3.176015 1.776085 -0.100105 C 2.096919 2.594718 2.908922 -0.143333 C 1.005576 1.723758 2.883678 0.080253 C 0.439305 1.490164 1.642361 -0.150681 C 0.916651 2.095657 0.503440 -0.105241 C 0.481795 1.101878 4.120724 0.072323 C 1.248041 1.039812 5.284629 -0.149016 C 0.740210 0.529309 6.455654 -0.100972 C -0.549661 0.046087 6.517921 -0.023154 C -1.277510 0.019072 5.345472 -0.094712 C -0.778196 0.547703 4.187004 -0.141591 C -1.128135 -0.459117 7.794320 0.572586 C 1.832667 -0.617288 11.544293 0.076557 C 3.028786 -0.090989 11.983524 -0.170212 C 3.062137 1.179202 12.511172 0.063442 C 1.874223 1.861589 12.564376 -0.173091 C 0.715672 1.282062 12.087086 0.094500 C 10.185996 7.362302 0.080001 0.291049 C 10.085884 8.582123 0.929338 -0.560468 C -1.041109 -3.529592 9.977532 0.567868 C -6.328064 9.184601 10.032938 -0.028031 C -6.912129 8.141275 9.325481 -0.100587 C -6.424593 6.870845 9.410531 -0.143475 C -5.333250 6.549046 10.220255 0.080309 C -4.766979 7.596314 10.926417 -0.150865 C -5.244325 8.881914 10.821561 -0.105165 C -4.809469 5.166855 10.301292 0.072040 C -5.575715 4.073560 9.897272 -0.149347 C -5.067884 2.796106 9.902191 -0.100990 C -3.778013 2.547533 10.321228 -0.022725 C -3.050164 3.613389 10.810428 -0.095179 C -3.549478 4.886494 10.783890 -0.141732 C -3.199539 1.175422 10.279544 0.573054 C 8.599659 -2.330498 8.939455 0.075719 C 7.403540 -2.525344 8.282226 -0.170205 C 7.370189 -2.506727 6.906925 0.062323 C 8.558103 -2.285294 6.259275 -0.173213 C 9.716654 -2.076585 6.980454 0.093195 C 0.246330 11.356783 6.153383 0.290852 C 0.346442 11.060070 4.696916 -0.560417 C 6.338891 10.559523 0.711081 0.567880 C 1.051936 5.574440 12.407351 -0.028123 C 0.467871 5.338096 11.169140 -0.100249 C 0.955407 5.919393 10.036303 -0.143410 C 2.046750 6.790353 10.061547 0.080213 C 2.613021 7.023947 11.302864 -0.150801 C 2.135675 6.418454 12.441785 -0.105301 C 2.570531 7.412233 8.824501 0.072283 C 1.804285 7.474299 7.660596 -0.149087 C 2.312116 7.984802 6.489571 -0.101009 C 3.601987 8.468024 6.427304 -0.023070 C 4.329836 8.495039 7.599753 -0.094705 C 3.830522 7.966408 8.758221 -0.141678 C 4.180461 8.973228 5.150905 0.572797 C 1.219659 9.131399 1.400932 0.076266 C 0.023540 8.605100 0.961701 -0.170185 C -0.009811 7.334909 0.434053 0.062912 C 1.178103 6.652522 0.380849 -0.173094 C 2.336654 7.232049 0.858139 0.094022 C -7.133670 1.151809 12.865224 0.291277 C -7.033558 -0.068012 12.015887 -0.560503 C 4.093435 12.043703 2.967693 0.567638 C 9.380390 -0.670490 2.912287 -0.028046 C 9.964455 0.372836 3.619744 -0.100613 C 9.476919 1.643266 3.534694 -0.143447 C 8.385576 1.965065 2.724970 0.080286 C 7.819305 0.917797 2.018808 -0.150848 C 8.296651 -0.367803 2.123664 -0.105069 C 7.861795 3.347256 2.643933 0.072070 C 8.628041 4.440551 3.047953 -0.149328 C 8.120210 5.718005 3.043034 -0.100946 C 6.830339 5.966578 2.623997 -0.022859 C 6.102490 4.900722 2.134797 -0.095276 C 6.601804 3.627617 2.161335 -0.141753 C 6.251865 7.338689 2.665681 0.572790 C -5.547333 10.844609 4.005770 0.076140 C -4.351214 11.039455 4.662999 -0.170333 C -4.317863 11.020838 6.038300 0.062933 C -5.505777 10.799405 6.685950 -0.173309 C -6.664328 10.590696 5.964771 0.093670 C 2.805996 -2.842672 6.791842 0.290555 C 2.705884 -2.545959 8.248309 -0.560382 N 0.672605 0.052285 11.581446 -0.179043 N 5.394498 1.167011 12.707421 -0.234824 N 9.759721 -2.099401 8.309928 -0.179289 N 5.037828 -2.691754 6.840386 -0.235429 N 2.379721 8.461826 1.363779 -0.179174 N -2.342172 7.347100 0.237804 -0.235071 N -6.707395 10.613512 4.635297 -0.178846 N -1.985502 11.205865 6.104839 -0.235070 O -3.919510 -2.260945 11.168622 -0.497042 O -2.224752 -1.373143 12.328126 -0.501150 O -0.424565 -0.395269 8.836281 -0.504198 O -2.297521 -0.933827 7.749918 -0.494461 O -0.408164 -2.636588 10.597479 -0.501287 O -2.102922 -3.349609 9.323022 -0.500832 O -3.903109 0.243970 9.808209 -0.511128 O -2.030153 1.028165 10.733015 -0.495405 O 6.971836 10.775056 1.776603 -0.498773 O 5.277078 9.887254 0.617099 -0.501652 O 3.476891 8.909380 4.108944 -0.504823 O 5.349847 9.447938 5.195307 -0.495126 O 3.460490 11.150699 2.347746 -0.500997 O 5.155248 11.863720 3.622203 -0.499725 O 6.955435 8.270141 3.137016 -0.510910 O 5.082479 7.485946 2.212210 -0.494323 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 -1.052136 -0.726507 10.766673 0.656909 119.002944 0.23602987E+04 0.79095256E+05 19.631272 15.850786 0.567625 1.999281 0.994806 52.099444 142.966740 0.457885 0.399177 -1.151768 0.019108 0.004733 0.019076 0.027412 -0.080840 -0.145352 -0.053686 -0.156833 0.082617 -0.222335 0.097457 0.124878 24.573827 23.964160 0.029144 -0.977705 25.433234 2.052578 24.324089 -0.900312 2 Co -3.275538 -1.659738 9.347747 0.660031 118.895159 0.23573086E+04 0.78960921E+05 19.611681 15.834330 0.623746 2.016326 0.994742 52.038117 142.713852 0.458454 0.398854 -1.152134 -0.017921 -0.018102 -0.011379 0.027898 -0.091592 -0.137242 -0.051674 -0.158436 0.100679 -0.221799 0.100004 0.121795 24.550610 23.939568 -0.915226 -0.353936 22.994608 1.010254 26.717655 0.916663 3 Co 4.104462 9.240618 2.178552 0.657289 118.992362 0.23599633E+04 0.79079785E+05 19.628837 15.848567 0.623403 2.015657 0.994767 52.093324 142.937740 0.457973 0.399122 -1.151829 -0.018918 -0.004906 -0.019212 0.027406 -0.082754 -0.145551 -0.050065 -0.160579 0.073487 -0.222967 0.099211 0.123756 24.571235 23.962284 0.031795 -0.978424 25.427722 2.051131 24.323699 -0.900157 4 Co 6.327864 10.173849 3.597478 0.659239 118.889297 0.23572187E+04 0.78961708E+05 19.615900 15.837923 0.622249 2.015804 0.994749 52.042790 142.756960 0.458207 0.399050 -1.151926 0.017982 0.018256 0.011865 0.028239 -0.093874 -0.134153 -0.047312 -0.163888 0.088028 -0.219975 0.099180 0.120794 24.555683 23.942537 -0.914652 -0.357532 22.997315 1.008896 26.727196 0.902726 5 H 3.320609 3.740472 1.833044 0.114883 0.996092 0.68330113E+01 0.64772597E+02 1.671188 1.543016 -0.975964 2.418758 0.997785 3.483433 9.721338 0.494501 1.306652 -0.702154 0.030529 0.022940 0.004500 0.038452 0.011075 0.004224 0.002435 0.005965 0.007305 -0.012715 0.000153 0.012562 1.749873 2.069097 0.541350 -0.031210 1.733320 -0.079445 1.447201 -0.000064 6 H 2.503824 2.784198 3.723047 0.112231 1.111121 0.81215607E+01 0.78647173E+02 1.660641 1.581740 -0.847230 2.473643 0.999244 3.252567 8.542214 0.547521 1.155213 -0.740115 0.017568 0.010819 0.030570 0.036881 0.013509 0.005773 0.001215 0.005643 0.019358 -0.017345 0.003121 0.014225 1.672337 1.488426 0.160381 0.181356 1.434282 -0.025436 2.094301 -0.000021 7 H -0.282851 0.907314 1.576728 0.113134 1.096443 0.78234343E+01 0.75662735E+02 1.696241 1.589529 -0.856256 2.471184 0.999117 3.335220 8.987247 0.522939 1.211074 -0.725555 -0.027298 -0.022261 -0.004139 0.035466 0.012983 0.004417 -0.001645 0.005270 0.014980 -0.016521 0.004840 0.011681 1.743819 1.843101 0.513679 -0.082891 1.788303 -0.076187 1.600052 -0.000000 8 H -5.357723 -3.653191 12.635834 0.111980 1.098130 0.79164812E+01 0.76857259E+02 1.701336 1.601019 -0.964448 2.418031 0.998513 3.379283 9.149904 0.519591 1.214205 -0.724445 -0.018329 -0.007579 -0.032886 0.038404 0.009659 0.008342 0.001838 0.011885 0.016555 -0.014456 -0.000999 0.015455 1.743433 1.505327 0.127312 0.264946 1.502051 0.042963 2.222922 -0.000142 9 H 2.124800 1.350499 5.268707 0.112811 1.113765 0.80855691E+01 0.78003261E+02 1.646404 1.565138 -0.866190 2.464575 0.999110 3.217665 8.361375 0.558828 1.136124 -0.745190 0.034598 0.009945 0.002515 0.036087 0.007693 0.006085 -0.004785 0.024958 0.013187 -0.018613 0.003877 0.014736 1.661539 1.993253 0.312015 -0.103157 1.473682 -0.160255 1.517682 -0.000011 10 H 1.273903 0.508669 7.216963 0.117444 1.087851 0.79075300E+01 0.76327653E+02 1.662147 1.580009 -0.860443 2.472352 0.999294 3.240366 8.592652 0.535988 1.183885 -0.733061 0.024320 0.000778 0.031309 0.039653 0.005918 0.009176 -0.000573 0.024222 0.007066 -0.015128 -0.002374 0.017502 1.691311 1.603025 -0.007608 0.328250 1.384708 -0.099211 2.086198 0.000195 11 H -2.124113 -0.366078 5.342494 0.113156 1.024126 0.72242267E+01 0.69818261E+02 1.732555 1.609734 -1.212634 2.305959 0.994701 3.673573 10.536460 0.471173 1.345080 -0.693316 -0.033659 -0.018513 -0.001407 0.038440 0.007572 0.001551 -0.001612 0.015501 -0.005788 -0.010384 -0.001467 0.011851 1.811991 2.297883 0.378744 -0.004298 1.552264 -0.088432 1.585826 0.000045 12 H -1.305337 0.533107 3.421423 0.111036 1.064079 0.77419929E+01 0.75301481E+02 1.714202 1.621260 -0.917657 2.442020 0.998576 3.460368 9.607811 0.494620 1.273162 -0.710624 -0.021246 -0.003815 -0.028139 0.035465 0.008174 0.006048 -0.002866 0.012799 0.018621 -0.014833 0.003361 0.011472 1.752155 1.755930 0.084366 0.257851 1.386171 -0.110874 2.114365 0.000018 13 H 1.831263 -1.481948 11.204092 0.098520 1.119159 0.77772416E+01 0.75563231E+02 1.760400 1.612914 -0.921167 2.439171 0.998627 3.449385 9.503384 0.502566 1.254377 -0.714846 0.002718 -0.042099 -0.016130 0.045165 -0.010209 0.001420 0.008385 -0.003377 -0.040329 -0.017389 -0.000694 0.018083 1.847638 1.500819 0.129319 0.076389 2.356557 0.507569 1.685538 -0.000385 14 H 3.809662 -0.592105 11.922552 0.123521 1.185823 0.87496786E+01 0.86582919E+02 1.746586 1.651767 -1.190393 2.311842 0.997110 3.387395 9.082010 0.529333 1.169329 -0.735651 0.027269 -0.023134 -0.003606 0.035942 -0.015201 -0.001615 0.008185 -0.018595 -0.022611 -0.015183 -0.008434 0.023617 1.774527 2.258135 -0.289425 -0.003580 1.656292 0.104502 1.409152 -0.000216 15 H 7.702559 8.303521 -0.022007 0.121126 0.942086 0.67159125E+01 0.64270816E+02 1.689566 1.592941 -1.272967 2.280736 0.993864 3.752990 11.009827 0.451723 1.416855 -0.678632 -0.001141 0.029514 0.016898 0.034028 -0.001430 0.000701 0.010053 0.001694 -0.023095 -0.013832 0.004624 0.009209 1.752000 1.555437 -0.059579 0.032970 2.222791 0.339215 1.477770 -0.000229 16 H -0.071288 1.774151 12.120614 0.099947 1.025741 0.71378962E+01 0.68957525E+02 1.754051 1.615023 -1.164334 2.326523 0.995528 3.705476 10.717356 0.462675 1.370310 -0.688295 -0.039614 0.025282 0.003203 0.047103 -0.007150 -0.001894 0.004961 0.002063 -0.033795 -0.012690 -0.001057 0.013747 1.853041 2.342003 -0.445512 0.057537 1.779930 0.068062 1.437190 -0.000425 17 H -3.806451 8.799124 1.280283 0.170231 1.061590 0.76548308E+01 0.73305011E+02 1.629311 1.542169 -1.211230 2.300137 0.999092 3.246993 8.581539 0.548969 1.165091 -0.735858 0.008955 0.002180 0.006572 0.011320 0.009675 0.007705 0.002180 -0.019118 0.015642 -0.017969 0.003755 0.014214 1.665582 2.202720 0.130294 0.223009 1.379501 0.142669 1.414527 -0.000009 18 H 9.763326 9.314193 0.400007 0.181776 0.908205 0.66376390E+01 0.62169940E+02 1.563111 1.516322 -0.768139 2.541877 0.999857 3.113659 8.504438 0.503430 1.298974 -0.706537 -0.001826 0.009338 -0.009609 0.013523 -0.000150 0.000818 -0.001242 -0.004180 0.010223 -0.003886 -0.000054 0.003939 1.572389 1.448851 -0.241677 0.162394 1.809065 -0.282959 1.459252 0.000029 19 H 9.478812 8.419218 1.654400 0.182713 0.905542 0.65360620E+01 0.61706571E+02 1.625236 1.554065 -1.067898 2.404834 0.997335 3.327127 9.482037 0.468206 1.385651 -0.687066 -0.008145 -0.004751 0.012908 0.015985 0.000377 -0.002334 -0.001898 -0.000500 0.004641 -0.002668 -0.001056 0.003724 1.658286 1.780074 0.097455 -0.451385 1.380562 -0.017938 1.814222 0.000028 20 H -7.648283 8.312550 8.784630 0.114766 0.996359 0.68353321E+01 0.64800042E+02 1.671472 1.543264 -0.975981 2.418686 0.997780 3.484156 9.723737 0.494468 1.306628 -0.702157 -0.030498 0.004956 -0.022851 0.038430 -0.000524 0.011853 0.004091 0.002088 -0.004239 -0.012750 0.000197 0.012553 1.750190 2.069461 -0.243160 0.484801 1.550194 -0.158624 1.630914 -0.000138 21 H -6.831498 6.198356 8.914082 0.112158 1.111555 0.81256790E+01 0.78697967E+02 1.661132 1.582184 -0.847661 2.473379 0.999240 3.253486 8.545554 0.547415 1.155276 -0.740096 -0.017538 -0.023782 -0.022045 0.036867 -0.000063 0.014702 0.005379 -0.004025 -0.009609 -0.017362 0.003136 0.014226 1.672849 1.488841 0.102973 0.219178 2.009961 0.222635 1.519745 0.000009 22 H -4.044823 7.425718 11.487593 0.113116 1.096611 0.78250448E+01 0.75682862E+02 1.696466 1.589731 -0.856611 2.471004 0.999114 3.335640 8.988904 0.522882 1.211132 -0.725540 0.027287 -0.005028 0.022077 0.035458 -0.001084 0.013674 0.002558 -0.004483 -0.014199 -0.016526 0.004845 0.011681 1.744061 1.843325 -0.279642 0.438886 1.685295 -0.120764 1.703564 -0.000015 23 H 1.030049 -4.535253 11.294709 0.111945 1.098915 0.79235120E+01 0.76942210E+02 1.702037 1.601637 -0.966702 2.416859 0.998498 3.380728 9.154661 0.519538 1.214065 -0.724470 0.018304 0.027193 0.019970 0.038384 0.003837 0.012185 0.006417 0.001334 -0.015298 -0.014429 -0.001041 0.015470 1.744179 1.505910 0.192917 0.221966 2.079569 0.291820 1.647058 0.000007 24 H -6.452474 4.211240 9.618302 0.112662 1.114903 0.80961642E+01 0.78132412E+02 1.647602 1.566217 -0.867356 2.463893 0.999100 3.219692 8.368562 0.558597 1.136203 -0.745165 -0.034562 0.001626 -0.010145 0.036057 0.002549 0.009482 0.003658 0.005352 -0.045515 -0.018626 0.003890 0.014735 1.662774 1.994778 -0.218593 0.245885 1.628644 -0.094081 1.364899 0.000012 25 H -5.601577 2.088888 9.619597 0.117401 1.088812 0.79164819E+01 0.76437004E+02 1.663169 1.580928 -0.862962 2.471053 0.999277 3.242243 8.599407 0.535811 1.183922 -0.733042 -0.024245 -0.028455 -0.013126 0.039621 0.006079 0.009065 0.005270 0.010730 -0.033672 -0.015092 -0.002422 0.017514 1.692387 1.603960 0.304618 0.123128 2.049814 0.187222 1.423387 0.000051 26 H -2.203561 3.463569 11.165257 0.113089 1.024618 0.72287979E+01 0.69875529E+02 1.733288 1.610377 -1.213184 2.305652 0.994689 3.675045 10.542676 0.471007 1.345303 -0.693267 0.033614 -0.006057 0.017597 0.038422 -0.001577 0.007583 0.000668 0.010173 -0.021642 -0.010413 -0.001427 0.011840 1.812785 2.298913 -0.154039 0.346279 1.645632 -0.048489 1.493808 0.000098 27 H -3.022337 5.583678 11.100530 0.110923 1.064327 0.77441952E+01 0.75327870E+02 1.714417 1.621449 -0.917580 2.441962 0.998575 3.460973 9.609646 0.494613 1.273097 -0.710637 0.021238 0.024297 0.014676 0.035451 0.002305 0.009924 0.003740 -0.002515 -0.027391 -0.014855 0.003379 0.011476 1.752395 1.756145 0.203341 0.179625 2.081104 0.188785 1.419935 0.000003 28 H 8.601063 -2.360604 9.868145 0.098261 1.119761 0.77828321E+01 0.75632610E+02 1.761130 1.613572 -0.919466 2.439754 0.998636 3.451147 9.509792 0.502417 1.254499 -0.714815 -0.002768 -0.001805 0.044983 0.045104 0.005384 -0.008862 -0.002224 0.021250 0.033268 -0.017456 -0.000709 0.018165 1.848422 1.501513 0.018958 0.149140 1.422200 0.104336 2.621553 0.000414 29 H 6.622664 -2.667845 8.766506 0.123380 1.186880 0.87594581E+01 0.86704566E+02 1.747625 1.652684 -1.191725 2.311113 0.997092 3.389292 9.088627 0.529185 1.169321 -0.735647 -0.027299 -0.005847 0.022630 0.035938 0.004560 -0.014593 -0.001880 0.004728 0.047424 -0.015206 -0.008424 0.023630 1.775611 2.259717 0.111480 -0.267353 1.372607 -0.018193 1.694508 0.000266 30 H 8.583604 -2.275042 5.329549 0.120969 0.942595 0.67204122E+01 0.64324821E+02 1.690163 1.593457 -1.273385 2.280435 0.993851 3.754511 11.015323 0.451656 1.416824 -0.678634 0.001082 -0.003764 -0.033795 0.034021 0.001212 -0.001026 0.003002 0.018037 0.025903 -0.013835 0.004633 0.009202 1.752656 1.556007 0.053913 -0.041658 1.348322 -0.038200 2.353639 0.000206 31 H 10.503614 -1.912459 6.515332 0.099659 1.026588 0.71453310E+01 0.69045272E+02 1.754734 1.615647 -1.163538 2.326597 0.995532 3.707473 10.723330 0.462693 1.369941 -0.688362 0.039519 0.007077 -0.024452 0.047007 0.001071 -0.007281 -0.002366 0.019071 0.017354 -0.012731 -0.000998 0.013729 1.853790 2.342952 0.229377 -0.386357 1.442011 -0.077947 1.776407 0.000358 32 H -0.521223 10.823780 4.358657 0.170100 1.062307 0.76613383E+01 0.73383470E+02 1.630057 1.542830 -1.211816 2.299744 0.999090 3.248427 8.586485 0.548845 1.165099 -0.735851 -0.008968 -0.005147 -0.004577 0.011308 0.003240 0.011936 0.000858 -0.016080 0.024806 -0.017975 0.003762 0.014213 1.666369 2.203886 0.153247 0.208117 1.305767 0.110718 1.489453 0.000009 33 H 0.669000 11.836072 4.234383 0.181739 0.908227 0.66379739E+01 0.62175058E+02 1.563271 1.516469 -0.768182 2.541881 0.999857 3.113915 8.505808 0.503341 1.299160 -0.706498 0.001839 0.012561 -0.004748 0.013554 0.000817 0.000186 0.000246 -0.007627 -0.000172 -0.003878 -0.000068 0.003946 1.572558 1.449002 0.244878 -0.157611 1.720142 -0.321447 1.548530 -0.000048 34 H 0.953514 10.329784 4.559308 0.182409 0.906439 0.65441224E+01 0.61800320E+02 1.626118 1.554866 -1.067792 2.404656 0.997331 3.329045 9.488162 0.468167 1.385370 -0.687116 0.008126 -0.013689 -0.000717 0.015935 -0.002303 -0.000577 -0.000565 -0.003645 -0.004813 -0.002684 -0.001068 0.003752 1.659208 1.781119 -0.453434 -0.089395 1.760184 0.145547 1.436320 0.000015 35 H -0.268283 4.773639 11.112181 0.114871 0.996186 0.68338320E+01 0.64782659E+02 1.671321 1.543128 -0.976239 2.418615 0.997782 3.483737 9.722523 0.494471 1.306684 -0.702146 -0.030535 -0.022929 -0.004487 0.038448 0.011074 0.004221 0.002433 0.005966 0.007315 -0.012716 0.000158 0.012558 1.750024 2.069280 0.541420 -0.031232 1.733466 -0.079470 1.447327 -0.000053 36 H 0.548502 5.729913 9.222178 0.112187 1.111465 0.81248202E+01 0.78687396E+02 1.661038 1.582099 -0.847499 2.473480 0.999242 3.253220 8.544671 0.547431 1.155274 -0.740098 -0.017569 -0.010810 -0.030562 0.036873 0.013514 0.005771 0.001212 0.005647 0.019356 -0.017351 0.003126 0.014225 1.672745 1.488763 0.160449 0.181390 1.434613 -0.025472 2.094858 -0.000015 37 H 3.335177 7.606797 11.368497 0.113077 1.096697 0.78257277E+01 0.75690413E+02 1.696481 1.589742 -0.856543 2.470996 0.999114 3.335764 8.989021 0.522914 1.211044 -0.725560 0.027292 0.022247 0.004132 0.035452 0.012984 0.004419 -0.001647 0.005271 0.015007 -0.016527 0.004848 0.011679 1.744076 1.843361 0.513775 -0.082932 1.788557 -0.076231 1.600310 0.000004 38 H 8.410049 12.167302 0.309391 0.111932 1.098681 0.79214432E+01 0.76917193E+02 1.701833 1.601460 -0.965666 2.417373 0.998504 3.380306 9.153262 0.519551 1.214113 -0.724462 0.018314 0.007565 0.032878 0.038387 0.009666 0.008344 0.001844 0.011892 0.016468 -0.014449 -0.001012 0.015461 1.743959 1.505744 0.127375 0.265028 1.502468 0.042951 2.223665 -0.000115 39 H 0.927526 7.163612 7.676518 0.112765 1.114077 0.80885294E+01 0.78039719E+02 1.646770 1.565471 -0.866455 2.464415 0.999108 3.218240 8.363558 0.558738 1.136191 -0.745172 -0.034593 -0.009938 -0.002511 0.036080 0.007693 0.006086 -0.004790 0.024959 0.013203 -0.018618 0.003883 0.014735 1.661915 1.993705 0.312118 -0.103208 1.473998 -0.160329 1.518041 -0.000011 40 H 1.778423 8.005442 5.728262 0.117414 1.088163 0.79105043E+01 0.76364655E+02 1.662558 1.580379 -0.860862 2.472134 0.999291 3.240966 8.595119 0.535881 1.183995 -0.733033 -0.024311 -0.000766 -0.031309 0.039647 0.005920 0.009170 -0.000576 0.024231 0.007045 -0.015130 -0.002370 0.017500 1.691742 1.603399 -0.007608 0.328354 1.385018 -0.099264 2.086808 0.000176 41 H 5.176439 8.880189 7.602731 0.113145 1.024341 0.72262142E+01 0.69843338E+02 1.732891 1.610027 -1.212850 2.305843 0.994697 3.674192 10.539204 0.471091 1.345200 -0.693290 0.033650 0.018533 0.001413 0.038442 0.007578 0.001568 -0.001612 0.015497 -0.005781 -0.010390 -0.001464 0.011854 1.812361 2.298377 0.378852 -0.004303 1.552555 -0.088465 1.586151 0.000011 42 H 4.357663 7.981004 9.523802 0.110992 1.064234 0.77434526E+01 0.75319464E+02 1.714379 1.621420 -0.917845 2.441891 0.998574 3.460777 9.609286 0.494590 1.273174 -0.710620 0.021242 0.003813 0.028130 0.035455 0.008180 0.006045 -0.002871 0.012805 0.018607 -0.014839 0.003370 0.011469 1.752345 1.756118 0.084385 0.257861 1.386307 -0.110907 2.114609 0.000024 43 H 1.221063 9.996059 1.741133 0.098453 1.119356 0.77791189E+01 0.75587049E+02 1.760686 1.613170 -0.920770 2.439300 0.998629 3.450034 9.505941 0.502490 1.254473 -0.714823 -0.002708 0.042081 0.016128 0.045147 -0.010220 0.001431 0.008392 -0.003351 -0.040378 -0.017413 -0.000684 0.018097 1.847947 1.501083 0.129366 0.076421 2.356925 0.507668 1.685832 -0.000390 44 H -0.757336 9.106216 1.022673 0.123446 1.186263 0.87537767E+01 0.86633965E+02 1.747029 1.652161 -1.190715 2.311641 0.997104 3.388192 9.084818 0.529265 1.169339 -0.735647 -0.027270 0.023128 0.003603 0.035938 -0.015197 -0.001615 0.008190 -0.018598 -0.022622 -0.015182 -0.008437 0.023619 1.774984 2.258786 -0.289521 -0.003569 1.656697 0.104543 1.409469 -0.000215 45 H 1.203604 5.794776 0.022007 0.120993 0.942481 0.67193711E+01 0.64311836E+02 1.689980 1.593301 -1.273005 2.280627 0.993857 3.753993 11.013249 0.451695 1.416767 -0.678646 0.001134 -0.029496 -0.016906 0.034017 -0.001430 0.000700 0.010049 0.001704 -0.023100 -0.013831 0.004629 0.009202 1.752448 1.555807 -0.059593 0.032987 2.223423 0.339359 1.478116 -0.000227 46 H 3.123614 6.739960 0.824611 0.099829 1.025923 0.71395221E+01 0.68975765E+02 1.754106 1.615094 -1.163506 2.326807 0.995533 3.705791 10.717756 0.462723 1.370117 -0.688333 0.039588 -0.025258 -0.003225 0.047070 -0.007140 -0.001885 0.004987 0.002018 -0.033848 -0.012718 -0.001029 0.013747 1.853090 2.342011 -0.445456 0.057546 1.779987 0.068075 1.437270 -0.000424 47 H 6.858777 -0.285013 11.664942 0.170198 1.061776 0.76565524E+01 0.73325869E+02 1.629515 1.542354 -1.211311 2.300070 0.999092 3.247369 8.582884 0.548929 1.165107 -0.735853 -0.008950 -0.002169 -0.006578 0.011317 0.009671 0.007705 0.002176 -0.019122 0.015644 -0.017969 0.003760 0.014208 1.665794 2.203012 0.130328 0.223054 1.379670 0.142706 1.414701 -0.000005 48 H -6.711000 -0.800082 12.545218 0.181733 0.908357 0.66390803E+01 0.62186716E+02 1.563266 1.516469 -0.768122 2.541843 0.999857 3.114006 8.505566 0.503415 1.298944 -0.706542 0.001822 -0.009322 0.009610 0.013512 -0.000147 0.000817 -0.001241 -0.004181 0.010225 -0.003886 -0.000053 0.003940 1.572545 1.448986 -0.241698 0.162414 1.809257 -0.282990 1.459393 0.000033 49 H -6.426486 0.094893 11.290825 0.182734 0.905545 0.65362075E+01 0.61709211E+02 1.625333 1.554156 -1.068143 2.404742 0.997332 3.327329 9.483173 0.468152 1.385781 -0.687040 0.008150 0.004768 -0.012912 0.015996 0.000380 -0.002339 -0.001905 -0.000484 0.004621 -0.002671 -0.001059 0.003730 1.658386 1.780170 0.097467 -0.451413 1.380645 -0.017934 1.814344 0.000022 50 H 10.700609 0.201561 4.160595 0.114735 0.996441 0.68360326E+01 0.64807936E+02 1.671514 1.543305 -0.975850 2.418723 0.997780 3.484293 9.724014 0.494483 1.306564 -0.702170 0.030483 -0.004942 0.022859 0.038421 -0.000521 0.011857 0.004091 0.002098 -0.004220 -0.012749 0.000188 0.012561 1.750228 2.069498 -0.243156 0.484812 1.550225 -0.158627 1.630960 -0.000173 51 H 9.883824 2.315755 4.031143 0.112162 1.111478 0.81249166E+01 0.78688269E+02 1.661012 1.582076 -0.847577 2.473417 0.999241 3.253345 8.544892 0.547454 1.155227 -0.740108 0.017533 0.023781 0.022052 0.036867 -0.000063 0.014702 0.005380 -0.004029 -0.009608 -0.017362 0.003137 0.014226 1.672726 1.488739 0.102973 0.219155 2.009796 0.222616 1.519643 0.000010 52 H 7.097149 1.088393 1.457632 0.113115 1.096671 0.78255576E+01 0.75688950E+02 1.696513 1.589771 -0.856647 2.470983 0.999113 3.335720 8.989143 0.522882 1.211114 -0.725544 -0.027285 0.005023 -0.022078 0.035456 -0.001084 0.013672 0.002562 -0.004483 -0.014197 -0.016525 0.004845 0.011679 1.744108 1.843377 -0.279648 0.438913 1.685327 -0.120768 1.703618 -0.000015 53 H 2.022277 13.049364 1.650516 0.111989 1.098629 0.79209358E+01 0.76911135E+02 1.701777 1.601406 -0.966322 2.417078 0.998502 3.380215 9.152987 0.519560 1.214109 -0.724461 -0.018307 -0.027200 -0.019977 0.038393 0.003846 0.012178 0.006423 0.001330 -0.015280 -0.014422 -0.001052 0.015473 1.743906 1.505684 0.192886 0.221913 2.079223 0.291763 1.646812 -0.000029 54 H 9.504800 4.302871 3.326923 0.112685 1.114797 0.80951459E+01 0.78119757E+02 1.647467 1.566093 -0.867315 2.463928 0.999100 3.219489 8.367753 0.558635 1.136165 -0.745174 0.034562 -0.001627 0.010152 0.036059 0.002550 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0.020613 -0.005215 0.027547 -0.001674 0.016778 -0.006947 0.052153 -0.034448 -0.025155 -0.012659 0.037814 10.880667 9.074242 -2.634732 1.385584 18.213319 0.094992 5.354439 0.000058 137 C 8.120210 5.718005 3.043034 -0.100946 32.322667 0.41602759E+03 0.96999538E+04 8.903153 6.869222 0.005556 1.976391 0.999658 29.152363 84.202349 0.617638 0.425328 -1.055724 -0.007688 -0.023992 -0.005889 0.025873 0.026788 0.001026 0.014652 0.015702 0.006134 -0.032661 0.002258 0.030403 10.420709 10.033111 -3.228892 1.468963 15.778840 0.062945 5.450176 0.000275 138 C 6.830339 5.966578 2.623997 -0.022859 36.992151 0.43185300E+03 0.10076339E+05 9.675396 6.907464 -0.041690 1.993580 0.999366 27.201009 76.418333 0.633588 0.414317 -1.071846 0.016105 -0.038756 0.004633 0.042224 0.001479 0.001163 0.007172 0.008091 0.008319 -0.009632 0.002072 0.007560 12.495747 10.982014 -4.350551 1.246471 20.509965 1.532678 5.995262 0.001762 139 C 6.102490 4.900722 2.134797 -0.095276 34.606819 0.43331142E+03 0.10248053E+05 9.467048 7.100309 -0.154134 1.929663 0.998983 29.580222 87.205548 0.593580 0.436300 -1.044746 0.027782 -0.010638 0.002547 0.029858 -0.002172 -0.001200 -0.001574 0.049083 0.052231 -0.033395 0.015334 0.018061 11.527516 10.387691 -2.331836 1.928477 18.068564 0.784891 6.126292 0.000228 140 C 6.601804 3.627617 2.161335 -0.141753 34.926374 0.42736750E+03 0.10046789E+05 9.416177 6.963829 0.088856 2.003134 0.999590 29.622143 86.338934 0.612286 0.425526 -1.054002 -0.000120 0.028202 -0.003185 0.028381 0.023110 0.008873 0.013632 -0.018181 0.022909 -0.028655 -0.003255 0.031910 11.581301 11.642438 -4.663195 2.359068 17.189452 -0.683615 5.912014 0.000158 141 C 6.251865 7.338689 2.665681 0.572790 24.217128 0.25938112E+03 0.54317655E+04 7.802490 5.744230 -0.108076 2.017631 0.999538 22.792418 64.611668 0.613122 0.477042 -1.014942 -0.028547 0.053169 0.011047 0.061351 0.026130 -0.041114 -0.026580 0.047483 0.218108 -0.072181 -0.024737 0.096918 9.719298 8.904068 -2.787955 0.921439 14.760085 1.772094 5.493742 -0.000210 142 C -5.547333 10.844609 4.005770 0.076140 27.347143 0.33597964E+03 0.74230862E+04 7.975982 6.174985 0.265102 2.101963 0.999782 26.030118 73.092226 0.651395 0.425589 -1.055984 -0.037619 -0.008617 0.038937 0.054823 -0.004114 -0.015693 -0.002510 -0.052484 0.030113 -0.036928 0.015150 0.021778 9.192122 11.944125 1.580481 1.967488 4.826717 0.800303 10.805523 -0.001691 143 C -4.351214 11.039455 4.662999 -0.170333 33.279774 0.43915658E+03 0.10375288E+05 9.040222 7.043543 -0.021194 1.960829 0.999626 29.955944 87.003994 0.611971 0.423637 -1.057119 -0.006277 0.001596 0.008112 0.010381 -0.000166 -0.030845 -0.004212 -0.041656 -0.001418 -0.043082 0.018212 0.024870 10.396543 14.060387 1.527409 3.251291 5.099795 0.856673 12.029447 0.002563 144 C -4.317863 11.020838 6.038300 0.062933 35.479391 0.40850735E+03 0.94279915E+04 9.510993 6.796290 -0.156956 1.963219 0.999304 26.597839 75.039074 0.625910 0.424009 -1.062515 -0.021666 -0.002523 -0.014606 0.026251 -0.006009 0.001092 0.006508 -0.028805 0.017932 -0.018828 0.002485 0.016343 12.234752 19.893923 2.011587 3.265937 5.202706 0.602425 11.607628 -0.004948 145 C -5.505777 10.799405 6.685950 -0.173309 34.424454 0.45970383E+03 0.11023719E+05 9.397973 7.299615 -0.106023 1.945414 0.998043 30.133179 89.176498 0.587629 0.434663 -1.046718 -0.003473 0.007019 -0.011734 0.014107 -0.010723 -0.000271 0.011635 -0.027064 0.036708 -0.023775 0.000848 0.022927 11.111294 16.081824 1.866670 1.001725 5.489156 0.291761 11.762901 0.002215 146 C -6.664328 10.590696 5.964771 0.093670 27.763360 0.34053128E+03 0.75899602E+04 8.231548 6.335224 -0.004648 2.023611 0.998673 26.257583 75.375684 0.621764 0.441976 -1.040412 0.016465 0.006215 -0.045805 0.049069 -0.010271 -0.022590 0.007533 -0.048966 -0.064354 -0.040530 0.000642 0.039889 9.694926 12.234886 1.710496 1.658971 5.010907 0.656911 11.838986 -0.003165 147 C 2.805996 -2.842672 6.791842 0.290555 34.500419 0.34538811E+03 0.76657299E+04 9.553456 6.422834 -0.196642 1.972923 0.999024 24.317392 67.913237 0.616145 0.447896 -1.045044 0.001725 0.017212 0.077065 0.078983 0.001477 0.022701 -0.020914 -0.109083 -0.033916 -0.060478 -0.005572 0.066049 12.823326 22.927781 0.723798 0.724342 5.122411 1.197878 10.419786 -0.001821 148 C 2.705884 -2.545959 8.248309 -0.560382 28.005769 0.45168290E+03 0.10737305E+05 7.826960 6.887719 0.118371 1.996045 0.997979 32.645893 94.843554 0.654178 0.393866 -1.077477 0.014992 -0.009445 -0.057035 0.059724 -0.003210 -0.005996 0.003794 -0.052568 0.091224 -0.042142 0.010439 0.031703 8.251157 8.917092 -0.243208 -0.744901 6.283990 0.787342 9.552390 0.000000 149 N 0.672605 0.052285 11.581446 -0.179043 35.956558 0.47903247E+03 0.11326866E+05 9.107691 7.073476 0.199249 2.106739 0.998746 26.772743 72.660190 0.661347 0.391681 -1.100808 0.118728 0.055739 0.034770 0.135691 -0.052794 -0.023255 0.000526 -0.067641 0.037633 -0.073733 0.014224 0.059509 10.829367 13.162088 0.618853 2.570448 11.448492 3.527083 7.877522 -0.032857 150 N 5.394498 1.167011 12.707421 -0.234824 46.035374 0.44596305E+03 0.10289390E+05 10.556410 6.636936 0.646964 2.214939 0.999811 27.333431 71.703231 0.716717 0.370397 -1.123739 0.093607 0.184155 0.136007 0.247332 0.024881 0.016905 -0.106337 0.232394 -0.073348 -0.180666 0.049316 0.131350 15.238904 32.811030 -1.081148 0.021947 6.809315 0.856834 6.096367 0.001219 151 N 9.759721 -2.099401 8.309928 -0.179289 35.979070 0.47933856E+03 0.11336018E+05 9.111012 7.075281 0.202458 2.107525 0.998745 26.784262 72.699771 0.661320 0.391630 -1.100834 -0.119285 -0.009990 -0.065208 0.136311 -0.000831 -0.057989 -0.005700 -0.053273 0.078657 -0.073623 0.013240 0.060384 10.834254 13.168480 2.117066 1.588177 5.874792 1.123069 13.459491 0.031914 152 N 5.037828 -2.691754 6.840386 -0.235429 46.088424 0.44642055E+03 0.10302901E+05 10.565176 6.640928 0.644878 2.214105 0.999810 27.346083 71.753879 0.716384 0.370463 -1.123655 -0.093462 -0.051918 -0.222908 0.247222 0.005758 0.029598 -0.043977 0.088601 -0.506142 -0.180540 0.048941 0.131598 15.254407 32.847785 0.449679 -0.984031 5.589214 0.328911 7.326223 -0.001731 153 N 2.379721 8.461826 1.363779 -0.179174 35.967907 0.47919268E+03 0.11331745E+05 9.109667 7.074657 0.199330 2.106652 0.998748 26.778589 72.682582 0.661283 0.391680 -1.100794 -0.118953 -0.055878 -0.034853 0.135966 -0.053090 -0.023282 0.000768 -0.067619 0.037244 -0.073864 0.013953 0.059911 10.832099 13.165456 0.619734 2.571534 11.451246 3.528367 7.879594 -0.032964 154 N -2.342172 7.347100 0.237804 -0.235071 46.048744 0.44609393E+03 0.10293245E+05 10.558682 6.638133 0.646170 2.214665 0.999810 27.336656 71.716442 0.716611 0.370422 -1.123711 -0.093534 -0.184094 -0.136004 0.247258 0.024943 0.016965 -0.106229 0.232547 -0.073683 -0.180630 0.049132 0.131498 15.242516 32.819380 -1.081225 0.022096 6.810613 0.857012 6.097555 0.001361 155 N -6.707395 10.613512 4.635297 -0.178846 35.951036 0.47891902E+03 0.11323427E+05 9.106551 7.072437 0.201788 2.107618 0.998736 26.769744 72.647825 0.661429 0.391658 -1.100832 0.118891 0.009928 0.065049 0.135886 -0.001113 -0.057809 -0.005546 -0.053142 0.077409 -0.073383 0.013445 0.059938 10.828292 13.160320 2.115444 1.586032 5.872002 1.122008 13.452553 0.031673 156 N -1.985502 11.205865 6.104839 -0.235070 46.068752 0.44622621E+03 0.10297188E+05 10.561882 6.639196 0.645831 2.214452 0.999811 27.341157 71.734247 0.716532 0.370431 -1.123690 0.093544 0.051887 0.222963 0.247296 0.005728 0.029510 -0.044018 0.088245 -0.506269 -0.180572 0.049147 0.131425 15.249145 32.835586 0.449451 -0.983964 5.587649 0.328806 7.324201 -0.001646 157 O -3.919510 -2.260945 11.168622 -0.497042 38.405321 0.56364343E+03 0.13736862E+05 9.153692 7.416882 0.212974 2.120979 0.997684 27.456187 73.121219 0.686678 0.365990 -1.131355 0.034261 0.016345 -0.001348 0.037984 -0.039126 0.027857 0.005480 -0.030433 0.111334 -0.067152 0.018763 0.048388 10.829408 7.578872 0.511309 1.200906 6.832280 -0.570980 18.077073 -0.020396 158 O -2.224752 -1.373143 12.328126 -0.501150 37.032388 0.56840451E+03 0.13863863E+05 8.883471 7.432409 0.292279 2.149546 0.996951 27.343849 72.539408 0.689043 0.364446 -1.134038 -0.012305 -0.004984 -0.027433 0.030477 0.006797 -0.025739 0.004147 -0.005409 -0.194508 -0.071693 0.030275 0.041418 10.293967 12.549972 3.815870 -2.654813 8.945172 -1.443517 9.386756 -0.013044 159 O -0.424565 -0.395269 8.836281 -0.504198 37.377793 0.55749208E+03 0.13548676E+05 8.974552 7.361538 0.251949 2.126689 0.998209 27.635276 73.475942 0.691382 0.364527 -1.132576 -0.035105 -0.005686 0.001088 0.035579 -0.036819 0.027992 0.008557 -0.061834 0.104891 -0.073330 0.029443 0.043886 10.636088 7.503203 0.088829 1.211218 6.085185 -0.187836 18.319875 0.021674 160 O -2.297521 -0.933827 7.749918 -0.494461 37.066289 0.55622962E+03 0.13516975E+05 8.937923 7.374807 0.186782 2.114371 0.997412 27.396230 72.954619 0.687388 0.366673 -1.130360 0.013868 0.006225 0.028748 0.032520 0.014845 -0.023328 0.004968 -0.003037 -0.170101 -0.063571 0.018677 0.044894 10.436586 13.886728 3.315273 -3.362533 7.330685 -1.310451 10.092344 0.007077 161 O -0.408164 -2.636588 10.597479 -0.501287 38.515252 0.56559320E+03 0.13795110E+05 9.164700 7.424629 0.230121 2.125033 0.997736 27.516293 73.289385 0.687082 0.365491 -1.131838 -0.034551 0.008189 -0.014304 0.038281 0.042502 -0.026171 0.018700 -0.059253 0.025588 -0.069162 0.020951 0.048211 10.843742 7.587269 0.898442 0.945478 16.753279 3.704099 8.190679 0.000834 162 O -2.102922 -3.349609 9.323022 -0.500832 37.031940 0.56831938E+03 0.13861144E+05 8.883163 7.431575 0.295085 2.150358 0.996942 27.342640 72.532417 0.689126 0.364419 -1.134069 0.012810 0.022991 0.015537 0.030562 -0.026550 -0.003250 -0.032637 0.080064 0.066352 -0.070344 0.028936 0.041408 10.294402 12.550758 -3.950275 2.453186 10.368076 -0.830412 7.964372 -0.015445 163 O -3.903109 0.243970 9.808209 -0.511128 37.597204 0.56141644E+03 0.13667247E+05 9.003510 7.382591 0.267903 2.129529 0.998281 27.742863 73.811411 0.691109 0.364052 -1.133007 0.035262 -0.003376 0.004576 0.035718 0.042052 -0.023320 0.012805 -0.073196 0.077112 -0.075553 0.032306 0.043247 10.674025 7.525833 1.077254 0.562821 16.602736 4.339938 7.893506 0.008611 164 O -2.030153 1.028165 10.733015 -0.495405 37.102034 0.55685570E+03 0.13535617E+05 8.941123 7.376886 0.195049 2.116374 0.997439 27.417371 73.013492 0.687600 0.366467 -1.130550 -0.014525 -0.024461 -0.016945 0.033112 -0.026893 0.004486 -0.027927 0.072504 0.058546 -0.062726 0.018243 0.044484 10.440623 13.891843 -4.402291 1.714616 10.617008 0.104458 6.813019 0.011885 165 O 6.971836 10.775056 1.776603 -0.498773 38.451949 0.56448166E+03 0.13761838E+05 9.158107 7.420043 0.220960 2.122867 0.997714 27.482409 73.193320 0.686887 0.365758 -1.131581 -0.034474 -0.016532 0.001511 0.038263 -0.039846 0.028117 0.005811 -0.030757 0.110201 -0.067865 0.019568 0.048297 10.835122 7.582397 0.511794 1.200512 6.835447 -0.572289 18.087521 -0.016442 166 O 5.277078 9.887254 0.617099 -0.501652 37.054428 0.56879754E+03 0.13875788E+05 8.886431 7.434492 0.294238 2.149895 0.996972 27.354161 72.571879 0.689017 0.364398 -1.134080 0.012409 0.005160 0.027723 0.030809 0.006787 -0.025719 0.004115 -0.005573 -0.194194 -0.071590 0.030233 0.041358 10.297940 12.555071 3.817842 -2.656550 8.948137 -1.444522 9.390614 -0.011129 167 O 3.476891 8.909380 4.108944 -0.504823 37.400586 0.55788917E+03 0.13560596E+05 8.977325 7.363431 0.255191 2.127434 0.998223 27.646670 73.509821 0.691403 0.364455 -1.132644 0.035346 0.005729 -0.001072 0.035824 -0.036904 0.028055 0.008599 -0.062103 0.104448 -0.073451 0.029656 0.043795 10.639992 7.505137 0.088919 1.211339 6.086851 -0.188309 18.327989 0.020261 168 O 5.349847 9.447938 5.195307 -0.495126 37.078740 0.55646780E+03 0.13523712E+05 8.937746 7.374644 0.193475 2.116196 0.997427 27.406451 72.975616 0.687665 0.366499 -1.130535 -0.013901 -0.006287 -0.028960 0.032733 0.014602 -0.023280 0.005166 -0.003175 -0.170954 -0.063825 0.019085 0.044740 10.436416 13.886015 3.314948 -3.362849 7.330375 -1.310519 10.092859 0.002799 169 O 3.460490 11.150699 2.347746 -0.500997 38.514215 0.56557065E+03 0.13794774E+05 9.165930 7.425607 0.225722 2.123795 0.997727 27.512654 73.286358 0.686863 0.365602 -1.131723 0.034400 -0.008197 0.014133 0.038082 0.042553 -0.026160 0.018748 -0.059297 0.025291 -0.069191 0.020867 0.048324 10.845311 7.588082 0.898597 0.945424 16.755948 3.704714 8.191904 -0.002911 170 O 5.155248 11.863720 3.622203 -0.499725 36.992178 0.56758831E+03 0.13839039E+05 8.878083 7.427835 0.290595 2.149475 0.996895 27.322585 72.471107 0.689146 0.364521 -1.133975 -0.012714 -0.022741 -0.015501 0.030316 -0.026741 -0.002954 -0.032551 0.080127 0.065371 -0.070245 0.028503 0.041742 10.287864 12.542689 -3.946666 2.451294 10.360659 -0.829620 7.960244 -0.020506 171 O 6.955435 8.270141 3.137016 -0.510910 37.586468 0.56123478E+03 0.13662018E+05 9.003056 7.382433 0.262619 2.128125 0.998260 27.735646 73.795320 0.690956 0.364155 -1.132903 -0.035035 0.003317 -0.004533 0.035483 0.042107 -0.023262 0.012818 -0.073283 0.076741 -0.075545 0.032163 0.043383 10.673189 7.525459 1.076806 0.562506 16.601260 4.338976 7.892848 0.013270 172 O 5.082479 7.485946 2.212210 -0.494323 37.068208 0.55623413E+03 0.13516912E+05 8.937014 7.373823 0.191677 2.115700 0.997425 27.399672 72.959791 0.687586 0.366572 -1.130454 0.014455 0.024238 0.016988 0.032940 -0.026969 0.004736 -0.027808 0.071949 0.057306 -0.062293 0.017708 0.044585 10.435446 13.885413 -4.399345 1.714006 10.610781 0.104102 6.810145 0.015444 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.009708 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= 127855 The rms potential error without charges in kcal/mol is= 2.55721 The rms potential error with partial charges in kcal/mol is= 0.77528 The RRMSE value at monopole order= 0.30318 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.77804 The RRMSE value at monopole order with cloud penetration is= 0.30426 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.46223 The RRMSE value at dipole order= 0.18076 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.44986 The RRMSE value at dipole order with cloud penetration= 0.17592 ****************************************************** 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.