282 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.983600 0.000000 0.000000 }, { -1.060130 12.940247 0.000000 }, { 0.000000 0.000000 23.941000 }] Zn 2.099075 -0.035068 9.533546 0.944264 Zn 3.862660 6.505192 21.504046 0.944265 Zn 5.755391 8.559326 2.436954 0.944259 Zn -0.853786 10.851044 14.407454 0.944274 Zn 10.884525 0.035068 14.407454 0.944272 Zn 8.060810 6.435055 2.436954 0.944258 Zn 6.168079 4.380921 21.504046 0.944264 Zn -0.206344 2.089203 9.533546 0.944263 Zn 2.157671 2.341667 11.495989 1.002018 Zn 3.804064 4.128456 23.466489 1.002075 Zn 8.119406 8.811791 0.474511 1.002067 Zn 9.765799 10.598580 12.445011 1.002176 Zn 0.000000 0.000000 11.970500 1.023535 Zn 5.961735 6.470123 0.000000 1.023501 H 11.352515 8.451275 10.440670 0.118856 H 11.571530 6.158264 10.232383 0.125683 H 2.939516 5.467254 9.456695 0.122393 H 4.779824 6.807864 9.145462 0.097435 H 4.583966 9.103464 9.360931 0.111658 H 2.480447 10.024809 9.607523 0.121167 H 6.532690 10.959095 22.411170 0.118759 H 7.373805 0.311860 22.202883 0.125653 H 3.022219 1.002869 21.427195 0.122399 H 0.121781 12.602507 21.115962 0.097403 H 0.317639 10.306907 21.331431 0.111608 H 2.421158 9.385561 21.578023 0.121158 H 1.534372 5.534544 1.529830 0.118759 H 12.214733 5.565600 1.738117 0.125652 H 11.170718 9.846234 2.513805 0.122390 H -0.627012 11.789859 2.825038 0.097399 H 1.676914 11.782095 2.609569 0.111608 H 2.766939 9.760828 2.362977 0.121157 H 4.427363 0.935580 13.500330 0.118743 H 6.730602 0.904523 13.708617 0.125662 H 6.714487 9.564137 14.484305 0.122424 H 5.528617 7.620511 14.795538 0.097415 H 3.224691 7.628276 14.580069 0.111606 H 2.134666 9.649542 14.333477 0.121172 H 0.570955 4.488972 13.500330 0.118742 H 0.351940 6.781983 13.708617 0.125662 H 8.983954 7.472993 14.484305 0.122422 H 7.143646 6.132383 14.795538 0.097415 H 7.339504 3.836783 14.580069 0.111606 H 9.443023 2.915438 14.333477 0.121169 H 5.390780 1.981152 1.529830 0.118760 H 4.549665 12.628387 1.738117 0.125653 H 8.901251 11.937378 2.513805 0.122390 H 11.801689 0.337740 2.825038 0.097400 H 11.605831 2.633340 2.609569 0.111609 H 9.502312 3.554686 2.362977 0.121158 H 10.389098 7.405703 22.411170 0.118758 H -0.291263 7.374647 22.202883 0.125652 H 0.752752 3.094013 21.427195 0.122396 H 12.550482 1.150388 21.115962 0.097403 H 10.246556 1.158152 21.331431 0.111607 H 9.156531 3.179419 21.578023 0.121156 H 7.496107 12.004667 10.440670 0.118856 H 5.192868 12.035724 10.232383 0.125684 H 5.208983 3.376110 9.456695 0.122392 H 6.394853 5.319736 9.145462 0.097436 H 8.698779 5.311971 9.360931 0.111658 H 9.788804 3.290705 9.607523 0.121165 H 0.566365 0.614662 4.862417 0.112491 H 1.117229 1.212501 2.676604 0.109221 H 4.216139 4.575671 3.174577 0.118826 H 5.166440 5.607009 4.967758 0.111183 H 4.575035 4.965173 7.127236 0.094767 H 3.058370 3.319173 7.491139 0.116169 H 5.395370 5.855462 16.832917 0.112491 H 4.844506 5.257622 14.647104 0.109208 H 1.745596 1.894452 15.145077 0.118819 H 0.795295 0.863114 16.938257 0.111184 H 1.386700 1.504951 19.097736 0.094758 H 2.903365 3.150950 19.461639 0.116167 H 6.528100 7.084785 7.108083 0.112500 H 7.078964 7.682625 9.293896 0.109224 H 10.177874 11.045795 8.795923 0.118841 H 11.128175 12.077133 7.002743 0.111206 H 10.536770 11.435296 4.843264 0.094772 H 9.020105 9.789297 4.479361 0.116159 H 11.357105 12.325585 19.078583 0.112500 H 10.806241 11.727746 21.264396 0.109216 H 7.707331 8.364576 20.766423 0.118824 H 6.757030 7.333238 18.973243 0.111191 H 7.348435 7.975074 16.813764 0.094771 H 8.865100 9.621074 16.449861 0.116185 C 0.289313 8.909360 10.308995 -0.022930 C 12.203186 8.083772 10.347300 -0.102867 C 12.332624 6.693990 10.253930 -0.085534 C 0.597395 6.115561 10.191684 -0.052055 C 1.762989 6.943737 10.208442 0.059214 C 2.905238 6.376954 9.648223 -0.092211 C 3.963678 7.181837 9.389660 -0.082437 C 3.840493 8.558679 9.483030 -0.060927 C 2.614592 9.116404 9.758352 -0.102789 C 1.604827 8.367164 10.246748 0.045647 C 0.070975 10.385842 10.318571 0.620325 C 0.650471 4.611904 10.167743 0.605089 C 4.612292 10.501010 22.279495 -0.022963 C 5.682019 11.326598 22.317800 -0.102962 C 5.552581 12.716381 22.224430 -0.085577 C 5.364340 0.354563 22.162184 -0.052062 C 3.138616 12.466634 22.178942 0.059231 C 3.056497 0.093170 21.618723 -0.092223 C 0.937927 12.228533 21.360160 -0.082491 C 1.061112 10.851691 21.453530 -0.061017 C 2.287013 10.293966 21.728852 -0.102821 C 3.296778 11.043207 22.217248 0.045659 C 4.830630 9.024528 22.289071 0.620336 C 5.311264 1.858219 22.138243 0.605091 C 1.834123 7.485933 1.661505 -0.022970 C 1.098637 6.352367 1.623200 -0.102963 C -0.297074 6.367896 1.716570 -0.085578 C 12.008097 7.564868 1.778816 -0.052078 C -0.245265 8.794192 1.762058 0.059241 C 12.080179 9.886349 2.322277 -0.092247 C -0.187649 11.006974 2.580840 -0.082502 C 1.194655 10.996622 2.487470 -0.061020 C 1.850614 9.820353 2.212148 -0.102833 C 1.186324 8.752783 1.723752 0.045664 C 3.323503 7.388881 1.651929 0.620342 C 10.505128 7.494991 1.802757 0.605086 C 3.067482 11.924438 13.632005 -0.022974 C 4.863098 0.117756 13.593700 -0.102956 C 6.258809 0.102228 13.687070 -0.085602 C 5.877108 11.845502 13.749316 -0.051979 C 5.146870 10.616179 13.732558 0.059292 C 5.805026 9.524022 14.292777 -0.092045 C 5.089254 8.403396 14.551340 -0.082458 C 3.706950 8.413749 14.457970 -0.061009 C 3.050991 9.590017 14.182648 -0.102827 C 3.715281 10.657587 13.694252 0.045664 C 1.578102 12.021489 13.622429 0.620344 C 7.380077 11.915379 13.773257 0.605019 C 11.634157 4.030887 13.632005 -0.022965 C -0.279716 4.856475 13.593700 -0.102956 C -0.409154 6.246257 13.687070 -0.085600 C 11.326075 6.824686 13.749316 -0.051970 C 10.160481 5.996510 13.732558 0.059286 C 9.018232 6.563293 14.292777 -0.092033 C 7.959792 5.758410 14.551340 -0.082460 C 8.082977 4.381568 14.457970 -0.061009 C 9.308878 3.823843 14.182648 -0.102815 C 10.318643 4.573083 13.694252 0.045659 C 11.852495 2.554405 13.622429 0.620340 C 11.272999 8.328343 13.773257 0.605016 C 7.311178 2.439237 1.661505 -0.022972 C 6.241451 1.613649 1.623200 -0.102964 C 6.370889 0.223866 1.716570 -0.085579 C 6.559130 12.585684 1.778816 -0.052080 C 8.784854 0.473613 1.762058 0.059242 C 8.866973 12.847077 2.322277 -0.092250 C 10.985543 0.711714 2.580840 -0.082502 C 10.862358 2.088556 2.487470 -0.061022 C 9.636457 2.646281 2.212148 -0.102835 C 8.626692 1.897040 1.723752 0.045666 C 7.092840 3.915719 1.651929 0.620343 C 6.612206 11.082028 1.802757 0.605086 C 10.089347 5.454314 22.279495 -0.022956 C 10.824833 6.587880 22.317800 -0.102962 C 12.220544 6.572351 22.224430 -0.085577 C -0.084627 5.375379 22.162184 -0.052055 C 12.168735 4.146055 22.178942 0.059225 C -0.156709 3.053898 21.618723 -0.092213 C 12.111119 1.933273 21.360160 -0.082491 C 10.728815 1.943625 21.453530 -0.061015 C 10.072856 3.119894 21.728852 -0.102812 C 10.737146 4.187464 22.217248 0.045654 C 8.599967 5.551366 22.289071 0.620333 C 1.418342 5.445256 22.138243 0.605089 C 8.855988 1.015809 10.308995 -0.022924 C 7.060372 12.822491 10.347300 -0.102867 C 5.664661 12.838019 10.253930 -0.085534 C 6.046362 1.094745 10.191684 -0.052050 C 6.776600 2.324068 10.208442 0.059211 C 6.118444 3.416225 9.648223 -0.092204 C 6.834216 4.536851 9.389660 -0.082436 C 8.216520 4.526498 9.483030 -0.060925 C 8.872479 3.350230 9.758352 -0.102783 C 8.208189 2.282660 10.246748 0.045644 C 10.345368 0.918758 10.318571 0.620322 C 4.543393 1.024868 10.167743 0.605088 C 1.746788 1.895746 5.726687 -0.026965 C 1.187578 1.288849 4.711589 -0.126836 C 1.523819 1.653764 3.385257 -0.102833 C 2.421657 2.628164 3.131483 -0.075241 C 3.023792 3.281647 4.180099 0.062551 C 3.971708 4.310396 4.031664 -0.110780 C 4.542842 4.930234 5.097039 -0.075927 C 4.181561 4.538145 6.399429 -0.078437 C 3.281339 3.561156 6.622081 -0.132249 C 2.676819 2.905085 5.525583 0.049680 C 1.367622 1.484246 7.141600 0.626016 C 2.657741 2.884381 1.647141 0.587661 C 4.214947 4.574377 17.697187 -0.026973 C 4.774157 5.181275 16.682089 -0.126837 C 4.437916 4.816360 15.355757 -0.102851 C 3.540078 3.841959 15.101983 -0.075298 C 2.937943 3.188477 16.150599 0.062558 C 1.990027 2.159727 16.002164 -0.110820 C 1.418893 1.539889 17.067539 -0.075920 C 1.780174 1.931979 18.369929 -0.078444 C 2.680396 2.908968 18.592581 -0.132264 C 3.284916 3.565038 17.496083 0.049689 C 4.594113 4.985877 19.112100 0.626023 C 3.303994 3.585742 13.617641 0.587524 C 7.708523 8.365870 6.243813 -0.026857 C 7.149313 7.758972 7.258911 -0.126849 C 7.485554 8.123887 8.585243 -0.102581 C 8.383392 9.098288 8.839017 -0.074646 C 8.985527 9.751770 7.790401 0.062338 C 9.933443 10.780520 7.938836 -0.110284 C 10.504577 11.400358 6.873461 -0.075993 C 10.143296 11.008268 5.571071 -0.078341 C 9.243074 10.031279 5.348419 -0.132005 C 8.638554 9.375209 6.444917 0.049546 C 7.329357 7.954370 4.828900 0.625954 C 8.619476 9.354505 10.323359 0.587933 C 10.176682 11.044501 18.214313 -0.026939 C 10.735892 11.651398 19.229411 -0.126827 C 10.399651 11.286483 20.555743 -0.102826 C 9.501813 10.312083 20.809517 -0.075221 C 8.899678 9.658600 19.760901 0.062538 C 7.951762 8.629851 19.909336 -0.110757 C 7.380628 8.010013 18.843961 -0.075921 C 7.741909 8.402102 17.541571 -0.078426 C 8.642131 9.379091 17.318919 -0.132206 C 9.246651 10.035162 18.415417 0.049667 C 10.555848 11.456001 16.799400 0.626004 C 9.265729 10.055866 22.293859 0.587669 O -0.641810 10.888053 11.170631 -0.546681 O 0.642909 11.030784 9.383436 -0.542288 O 1.672182 4.034640 10.546250 -0.559066 O 12.598600 4.017947 9.753563 -0.538144 O 2.020343 0.569371 7.646755 -0.541689 O 5.543415 8.522317 23.141131 -0.546815 O 4.258696 8.379586 21.353936 -0.542265 O 4.289553 2.435484 22.516750 -0.559062 O 6.346735 2.452177 21.724063 -0.538155 O 3.941392 5.900753 19.617255 -0.541692 O 3.882237 6.719482 0.799869 -0.546816 O 3.919592 8.011566 2.587064 -0.542274 O 9.846367 8.466157 1.424250 -0.559069 O 9.997701 6.414480 2.216937 -0.538161 O 6.364241 8.530211 4.323745 -0.541600 O 1.019368 12.690888 12.770369 -0.546795 O 0.982013 11.398805 14.557564 -0.542245 O 8.038838 10.944214 13.394750 -0.558860 O 8.947634 0.055643 14.187437 -0.538227 O 11.520964 10.880160 16.294245 -0.541669 O 12.565280 2.052194 12.770369 -0.546791 O 11.280561 1.909463 14.557564 -0.542246 O 10.251288 8.905607 13.394750 -0.558860 O -0.675130 8.922300 14.187437 -0.538226 O 9.903127 12.370876 16.294245 -0.541669 O 6.380055 4.417930 0.799869 -0.546818 O 7.664774 4.560661 2.587064 -0.542274 O 7.633917 10.504763 1.424250 -0.559069 O 5.576735 10.488070 2.216937 -0.538162 O 7.982078 7.039494 4.323745 -0.541600 O 8.041233 6.220765 23.141131 -0.546812 O 8.003878 4.928681 21.353936 -0.542266 O 2.077103 4.474090 22.516750 -0.559063 O 1.925769 6.525767 21.724063 -0.538155 O 5.559229 4.410036 19.617255 -0.541692 O 10.904102 0.249359 11.170631 -0.546679 O 10.941457 1.541442 9.383436 -0.542288 O 3.884632 1.996033 10.546250 -0.559066 O 2.975836 12.884604 9.753563 -0.538144 O 0.402506 2.060087 7.646755 -0.541689 O 2.046067 2.220546 0.845117 -0.508730 O 3.469730 3.765612 1.350033 -0.557097 O 0.973671 1.056701 10.626931 -0.990192 O 3.915668 4.249577 12.815617 -0.508314 O 2.492005 2.704512 13.320533 -0.556986 O 4.988064 5.413423 22.597431 -0.990236 O 8.007802 8.690670 11.125383 -0.512153 O 9.431465 10.235735 10.620467 -0.558060 O 6.935406 7.526824 1.343569 -0.990235 O 9.877403 10.719701 23.095883 -0.508751 O 8.453740 9.174635 22.590967 -0.557103 O 10.949799 11.883546 13.314069 -0.990199 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 Zn 2.099075 -0.035068 9.533546 0.944264 85.022289 0.17998912E+04 0.57030076E+05 16.181818 14.167540 0.009617 1.877087 0.998676 45.894027 127.253178 0.462247 0.418190 -1.125145 0.012851 -0.020079 -0.018007 0.029876 -0.036717 -0.050295 0.040303 -0.004840 0.088651 -0.054323 -0.035685 0.090007 18.394423 17.661663 1.216195 -0.002884 19.968650 -1.465038 17.552957 0.002023 2 Zn 3.862660 6.505192 21.504046 0.944265 85.022828 0.17999004E+04 0.57030436E+05 16.181869 14.167557 0.009628 1.877089 0.998676 45.894198 127.253692 0.462248 0.418189 -1.125146 -0.012858 0.020077 -0.018007 0.029878 -0.036714 0.050297 -0.040304 -0.004863 0.088662 -0.054328 -0.035681 0.090009 18.394553 17.661738 1.216178 0.002797 19.968870 1.464854 17.553051 0.002020 3 Zn 5.755391 8.559326 2.436954 0.944259 85.023021 0.17999058E+04 0.57030649E+05 16.181896 14.167582 0.009631 1.877089 0.998676 45.894240 127.253842 0.462248 0.418189 -1.125146 -0.021066 0.011176 0.018000 0.029878 -0.035833 -0.044269 0.046832 0.016746 0.088713 -0.054335 -0.035671 0.090007 18.394598 19.755593 1.387729 1.459674 17.875161 0.122381 17.553039 0.002070 4 Zn -0.853786 10.851044 14.407454 0.944274 85.024254 0.17999280E+04 0.57031606E+05 16.182125 14.167720 0.009556 1.877065 0.998676 45.894517 127.255476 0.462242 0.418192 -1.125143 0.021049 -0.011192 0.018004 0.029874 -0.035820 0.044274 -0.046823 0.016808 0.088716 -0.054340 -0.035660 0.090000 18.394898 19.755909 1.387741 -1.459619 17.875333 -0.122272 17.553450 0.001975 5 Zn 10.884525 0.035068 14.407454 0.944272 85.024304 0.17999289E+04 0.57031646E+05 16.182134 14.167726 0.009555 1.877064 0.998676 45.894533 127.255550 0.462242 0.418192 -1.125142 -0.012873 0.020065 0.018004 0.029874 -0.036711 -0.050281 0.040303 -0.004924 0.088716 -0.054340 -0.035660 0.090000 18.394909 17.662022 1.216196 -0.002685 19.969240 -1.464726 17.553464 0.001974 6 Zn 8.060810 6.435055 2.436954 0.944258 85.023042 0.17999060E+04 0.57030659E+05 16.181900 14.167584 0.009630 1.877088 0.998676 45.894249 127.253882 0.462247 0.418189 -1.125146 0.012859 -0.020083 0.018000 0.029878 -0.036718 0.050291 -0.040298 -0.004859 0.088714 -0.054335 -0.035671 0.090007 18.394602 17.661844 1.216200 0.002791 19.968922 1.464790 17.553042 0.002070 7 Zn 6.168079 4.380921 21.504046 0.944264 85.022874 0.17999021E+04 0.57030504E+05 16.181877 14.167565 0.009627 1.877089 0.998676 45.894211 127.253750 0.462248 0.418189 -1.125146 0.021060 -0.011176 -0.018007 0.029878 -0.035829 -0.044277 0.046838 0.016749 0.088662 -0.054328 -0.035681 0.090009 18.394561 19.755538 1.387715 1.459736 17.875082 0.122395 17.553061 0.002020 8 Zn -0.206344 2.089203 9.533546 0.944263 85.022347 0.17998929E+04 0.57030146E+05 16.181826 14.167548 0.009616 1.877087 0.998676 45.894044 127.253250 0.462247 0.418190 -1.125145 -0.021061 0.011169 -0.018008 0.029876 -0.035834 0.044275 -0.046836 0.016727 0.088651 -0.054323 -0.035685 0.090007 18.394433 19.755349 1.387723 -1.459913 17.874994 -0.122497 17.552957 0.002023 9 Zn 2.157671 2.341667 11.495989 1.002018 88.730914 0.16916645E+04 0.52971059E+05 17.281426 14.313768 -0.082346 1.850128 0.999100 45.415677 126.700128 0.430682 0.454177 -1.098111 -0.000457 -0.000495 -0.006873 0.006906 0.054121 -0.032908 -0.035714 -0.008868 -0.082786 -0.047923 -0.040504 0.088427 20.517375 20.101804 -1.459570 2.925695 19.862652 3.175186 21.587668 0.001658 10 Zn 3.804064 4.128456 23.466489 1.002075 88.730157 0.16916147E+04 0.52969252E+05 17.281761 14.313904 -0.082432 1.850096 0.999100 45.416181 126.702342 0.430663 0.454199 -1.098095 0.000449 0.000488 -0.006873 0.006905 0.054107 0.032897 0.035703 -0.008865 -0.082785 -0.047914 -0.040491 0.088404 20.517995 20.102329 -1.459458 -2.926097 19.863213 -3.175609 21.588443 0.001785 11 Zn 8.119406 8.811791 0.474511 1.002067 88.730386 0.16916165E+04 0.52969354E+05 17.281848 14.313958 -0.082466 1.850084 0.999100 45.416287 126.702955 0.430660 0.454202 -1.098092 -0.000452 -0.000491 0.006864 0.006897 0.054104 0.032898 0.035703 -0.008865 -0.082815 -0.047922 -0.040483 0.088405 20.518125 20.102490 -1.459489 -2.926099 19.863353 -3.175618 21.588533 0.001833 12 Zn 9.765799 10.598580 12.445011 1.002176 88.723588 0.16914078E+04 0.52961662E+05 17.282418 14.314253 -0.082906 1.849942 0.999102 45.416622 126.706224 0.430598 0.454277 -1.098037 0.000378 0.000410 0.006837 0.006859 0.054092 -0.032834 -0.035634 -0.008863 -0.083108 -0.047933 -0.040422 0.088355 20.518930 20.102899 -1.458069 2.927642 19.863989 3.177300 21.589900 0.001104 13 Zn 0.000000 0.000000 11.970500 1.023535 78.551562 0.14508518E+04 0.44094898E+05 17.165422 14.163659 -0.011730 1.862521 0.999282 46.064083 130.192108 0.388671 0.518512 -1.053292 -0.000014 -0.000016 -0.000025 0.000033 0.055834 -0.012863 -0.013960 -0.009148 -0.058135 -0.046332 -0.023421 0.069753 20.624040 22.612123 0.297633 -1.775561 22.660887 -1.926973 16.599111 0.010747 14 Zn 5.961735 6.470123 0.000000 1.023501 78.551150 0.14508367E+04 0.44094380E+05 17.165427 14.163629 -0.011741 1.862513 0.999282 46.064683 130.194258 0.388669 0.518516 -1.053290 0.000002 0.000003 0.000000 0.000003 0.055806 0.012882 0.013981 -0.009144 -0.058138 -0.046303 -0.023435 0.069738 20.624120 22.612151 0.297363 1.775607 22.660891 1.927010 16.599317 0.011161 15 H 11.352515 8.451275 10.440670 0.118856 0.935486 0.65741631E+01 0.62402924E+02 1.669840 1.566066 -1.082721 2.371649 0.996319 3.634811 10.522064 0.461244 1.398978 -0.682718 -0.034872 0.011342 0.005254 0.037045 0.003356 -0.002221 -0.000500 0.006870 -0.037991 -0.012883 0.001539 0.011344 1.728352 2.216454 -0.409907 -0.043681 1.636428 0.016980 1.332174 -0.000046 16 H 11.571530 6.158264 10.232383 0.125683 0.961781 0.68913595E+01 0.65289499E+02 1.622433 1.546047 -0.840224 2.491102 0.999467 3.332458 9.216392 0.497045 1.300685 -0.704844 -0.034786 -0.020818 -0.002377 0.040609 0.004479 0.001092 -0.000740 0.014922 -0.036477 -0.012291 -0.002519 0.014809 1.648527 1.909344 0.360662 0.013049 1.746835 0.017469 1.289402 -0.000099 17 H 2.939516 5.467254 9.456695 0.122393 0.913946 0.62969172E+01 0.58817518E+02 1.611698 1.509350 -0.925073 2.444815 0.998533 3.472046 9.798823 0.483330 1.356698 -0.691641 0.006202 -0.039166 -0.006628 0.040204 -0.006777 -0.001701 0.009476 -0.005204 -0.037581 -0.016157 -0.000124 0.016282 1.662931 1.429077 -0.012526 -0.109416 2.191717 0.160020 1.367999 0.000069 18 H 4.779824 6.807864 9.145462 0.097435 1.023106 0.67826865E+01 0.64382476E+02 1.721222 1.549697 -0.909530 2.436408 0.997714 3.602697 10.166653 0.485979 1.327770 -0.697111 0.031140 -0.013712 -0.003279 0.034183 -0.000672 -0.006106 0.002435 0.001880 -0.048822 -0.017866 0.006986 0.010880 1.825154 2.405775 -0.387336 -0.338140 1.648167 0.136337 1.421519 0.000013 19 H 4.583966 9.103464 9.360931 0.111658 1.070477 0.74608463E+01 0.71487066E+02 1.688035 1.566498 -0.771112 2.511914 0.999758 3.305009 8.938582 0.518279 1.233397 -0.720411 0.030000 0.024166 0.000448 0.038526 0.004755 -0.000690 -0.002293 -0.004137 -0.057483 -0.019335 0.004414 0.014921 1.740818 2.158726 0.446358 -0.169945 1.739466 -0.030533 1.324263 0.000278 20 H 2.480447 10.024809 9.607523 0.121167 1.022378 0.71773837E+01 0.68788807E+02 1.685603 1.571246 -1.079820 2.365447 0.997141 3.525924 9.852098 0.495451 1.289892 -0.705342 -0.002898 0.035794 -0.014815 0.038847 0.005569 -0.007305 -0.006516 -0.011740 -0.015175 -0.011645 -0.003054 0.014699 1.738534 1.554702 -0.208342 -0.016784 2.377537 -0.081324 1.283364 0.000428 21 H 6.532690 10.959095 22.411170 0.118759 0.935816 0.65770301E+01 0.62436570E+02 1.670172 1.566358 -1.082723 2.371572 0.996316 3.635568 10.524592 0.461226 1.398890 -0.682733 0.034847 -0.011340 0.005242 0.037018 0.003353 0.002215 0.000504 0.006850 -0.038010 -0.012889 0.001552 0.011337 1.728707 2.216947 -0.410032 0.043688 1.636767 -0.016985 1.332408 -0.000035 22 H 7.373805 0.311860 22.202883 0.125653 0.961910 0.68925556E+01 0.65303939E+02 1.622597 1.546196 -0.840364 2.491013 0.999465 3.332801 9.217687 0.497012 1.300709 -0.704838 0.034775 0.020824 -0.002381 0.040603 0.004481 -0.001094 0.000740 0.014915 -0.036475 -0.012290 -0.002517 0.014806 1.648698 1.909547 0.360714 -0.013051 1.747032 -0.017472 1.289517 -0.000065 23 H 3.022219 1.002869 21.427195 0.122399 0.913926 0.62967573E+01 0.58815715E+02 1.611682 1.509337 -0.925075 2.444818 0.998533 3.472018 9.798753 0.483329 1.356710 -0.691639 -0.006201 0.039166 -0.006630 0.040205 -0.006778 0.001703 -0.009475 -0.005205 -0.037581 -0.016156 -0.000126 0.016282 1.662913 1.429068 -0.012526 0.109415 2.191682 -0.160013 1.367990 0.000067 24 H 0.121781 12.602507 21.115962 0.097403 1.023267 0.67839363E+01 0.64396600E+02 1.721312 1.549770 -0.909683 2.436307 0.997712 3.602937 10.167145 0.486005 1.327651 -0.697134 -0.031126 0.013719 -0.003295 0.034175 -0.000672 0.006107 -0.002436 0.001872 -0.048829 -0.017869 0.006991 0.010878 1.825254 2.405912 -0.387373 0.338168 1.648260 -0.136348 1.421592 0.000019 25 H 0.317639 10.306907 21.331431 0.111608 1.070581 0.74617237E+01 0.71497087E+02 1.688087 1.566544 -0.771149 2.511852 0.999758 3.305241 8.939111 0.518298 1.233324 -0.720426 -0.029981 -0.024170 0.000432 0.038513 0.004751 0.000688 0.002293 -0.004149 -0.057474 -0.019332 0.004414 0.014918 1.740871 2.158786 0.446372 0.169956 1.739525 0.030535 1.324303 0.000286 26 H 2.421158 9.385561 21.578023 0.121158 1.022383 0.71774354E+01 0.68789535E+02 1.685621 1.571261 -1.079840 2.365436 0.997140 3.525959 9.852263 0.495443 1.289908 -0.705339 0.002899 -0.035793 -0.014819 0.038848 0.005569 0.007308 0.006515 -0.011740 -0.015175 -0.011648 -0.003051 0.014699 1.738555 1.554723 -0.208344 0.016785 2.377563 0.081323 1.283378 0.000424 27 H 1.534372 5.534544 1.529830 0.118759 0.935819 0.65770635E+01 0.62437037E+02 1.670183 1.566368 -1.082758 2.371557 0.996316 3.635593 10.524716 0.461221 1.398900 -0.682731 0.014147 -0.033805 -0.005243 0.037019 0.002751 0.000321 0.002249 -0.007848 -0.038011 -0.012889 0.001552 0.011337 1.728720 1.707384 -0.451784 -0.020495 2.146360 0.042156 1.332416 -0.000028 28 H 12.214733 5.565600 1.738117 0.125652 0.961906 0.68925251E+01 0.65303621E+02 1.622598 1.546197 -0.840375 2.491010 0.999465 3.332799 9.217699 0.497009 1.300716 -0.704836 -0.017914 -0.036361 0.002381 0.040604 0.003207 0.000827 -0.001031 -0.016173 -0.036477 -0.012291 -0.002515 0.014806 1.648700 1.689408 0.342679 -0.016349 1.967174 -0.014434 1.289517 -0.000023 29 H 11.170718 9.846234 2.513805 0.122390 0.913965 0.62970945E+01 0.58819686E+02 1.611730 1.509379 -0.925118 2.444791 0.998533 3.472112 9.799105 0.483321 1.356712 -0.691638 -0.039541 0.002982 0.006626 0.040203 -0.006264 -0.009582 0.000924 0.007338 -0.037582 -0.016156 -0.000125 0.016281 1.662966 2.188717 0.049706 -0.168420 1.432155 0.095989 1.368026 0.000131 30 H -0.627012 11.789859 2.825038 0.097399 1.023272 0.67839874E+01 0.64397285E+02 1.721327 1.549782 -0.909702 2.436297 0.997712 3.602970 10.167294 0.486000 1.327662 -0.697132 -0.016213 0.029904 0.003291 0.034175 -0.000815 -0.002926 0.005887 -0.001627 -0.048832 -0.017869 0.006992 0.010878 1.825271 1.716373 -0.443868 -0.163505 2.337836 0.325910 1.421602 0.000059 31 H 1.676914 11.782095 2.609569 0.111608 1.070587 0.74617822E+01 0.71497866E+02 1.688100 1.566556 -0.771171 2.511844 0.999758 3.305260 8.939208 0.518293 1.233334 -0.720424 0.021641 0.031856 -0.000433 0.038514 0.005025 0.002230 0.000873 0.002550 -0.057478 -0.019334 0.004414 0.014919 1.740886 1.669683 0.406305 0.016556 2.228662 0.171884 1.324313 0.000348 32 H 2.766939 9.760828 2.362977 0.121157 1.022401 0.71775981E+01 0.68791517E+02 1.685643 1.571281 -1.079903 2.365406 0.997140 3.526004 9.852435 0.495440 1.289911 -0.705338 0.035911 0.000033 0.014818 0.038848 0.006450 0.005897 0.007817 0.009769 -0.015182 -0.011650 -0.003050 0.014700 1.738579 2.406025 -0.138608 0.079682 1.526320 0.023370 1.283391 0.000485 33 H 4.427363 0.935580 13.500330 0.118743 0.935868 0.65774960E+01 0.62442088E+02 1.670231 1.566411 -1.082768 2.371542 0.996315 3.635691 10.525034 0.461219 1.398885 -0.682733 -0.014145 0.033803 -0.005240 0.037016 0.002752 -0.000322 -0.002248 -0.007845 -0.038017 -0.012891 0.001554 0.011337 1.728769 1.707435 -0.451802 0.020496 2.146423 -0.042157 1.332449 -0.000148 34 H 6.730602 0.904523 13.708617 0.125662 0.961942 0.68928631E+01 0.65307643E+02 1.622634 1.546230 -0.840440 2.490973 0.999465 3.332883 9.217998 0.497006 1.300708 -0.704837 0.017914 0.036357 0.002381 0.040601 0.003205 -0.000827 0.001030 -0.016175 -0.036478 -0.012291 -0.002515 0.014806 1.648736 1.689455 0.342690 0.016350 1.967211 0.014434 1.289542 -0.000180 35 H 6.714487 9.564137 14.484305 0.122424 0.913847 0.62960104E+01 0.58806667E+02 1.611559 1.509225 -0.924909 2.444912 0.998535 3.471698 9.797499 0.483360 1.356669 -0.691648 0.039549 -0.002996 0.006601 0.040208 -0.006270 0.009582 -0.000916 0.007344 -0.037554 -0.016150 -0.000132 0.016282 1.662785 2.188472 0.049694 0.168400 1.431992 -0.095968 1.367891 0.000086 36 H 5.528617 7.620511 14.795538 0.097415 1.023208 0.67834330E+01 0.64390054E+02 1.721187 1.549668 -0.909538 2.436378 0.997714 3.602685 10.165998 0.486046 1.327575 -0.697151 0.016219 -0.029902 0.003278 0.034175 -0.000816 0.002921 -0.005887 -0.001623 -0.048812 -0.017862 0.006989 0.010873 1.825113 1.716231 -0.443822 0.163489 2.337605 -0.325871 1.421501 -0.000027 37 H 3.224691 7.628276 14.580069 0.111606 1.070591 0.74617881E+01 0.71497499E+02 1.688059 1.566520 -0.771168 2.511837 0.999758 3.305231 8.938924 0.518320 1.233276 -0.720437 -0.021640 -0.031854 -0.000436 0.038512 0.005024 -0.002232 -0.000871 0.002549 -0.057471 -0.019332 0.004414 0.014917 1.740841 1.669636 0.406289 -0.016556 2.228600 -0.171880 1.324286 0.000132 38 H 2.134666 9.649542 14.333477 0.121172 1.022427 0.71778331E+01 0.68794325E+02 1.685664 1.571299 -1.079935 2.365388 0.997139 3.526061 9.852630 0.495440 1.289899 -0.705340 -0.035910 -0.000033 0.014819 0.038848 0.006448 -0.005898 -0.007816 0.009769 -0.015180 -0.011649 -0.003050 0.014699 1.738600 2.406055 -0.138608 -0.079684 1.526339 -0.023371 1.283405 0.000361 39 H 0.570955 4.488972 13.500330 0.118742 0.935868 0.65774953E+01 0.62442084E+02 1.670232 1.566411 -1.082770 2.371542 0.996315 3.635693 10.525043 0.461219 1.398886 -0.682733 0.034845 -0.011338 -0.005240 0.037016 0.003354 -0.002215 -0.000505 0.006844 -0.038017 -0.012891 0.001554 0.011337 1.728770 2.217031 -0.410054 -0.043690 1.636828 0.016986 1.332449 -0.000149 40 H 0.351940 6.781983 13.708617 0.125662 0.961943 0.68928720E+01 0.65307748E+02 1.622635 1.546231 -0.840441 2.490973 0.999465 3.332884 9.218002 0.497006 1.300708 -0.704837 0.034773 0.020823 0.002381 0.040601 0.004479 0.001094 -0.000740 0.014916 -0.036478 -0.012291 -0.002515 0.014807 1.648737 1.909585 0.360725 0.013051 1.747083 0.017474 1.289543 -0.000181 41 H 8.983954 7.472993 14.484305 0.122422 0.913852 0.62960529E+01 0.58807164E+02 1.611565 1.509230 -0.924912 2.444910 0.998535 3.471709 9.797538 0.483360 1.356669 -0.691648 -0.006216 0.039172 0.006601 0.040208 -0.006784 -0.001695 0.009475 -0.005206 -0.037555 -0.016150 -0.000132 0.016282 1.662792 1.428951 -0.012531 -0.109398 2.191529 0.160003 1.367895 0.000084 42 H 7.143646 6.132383 14.795538 0.097415 1.023207 0.67834285E+01 0.64390008E+02 1.721187 1.549668 -0.909539 2.436378 0.997714 3.602684 10.165999 0.486046 1.327577 -0.697150 -0.031127 0.013723 0.003278 0.034175 -0.000673 -0.006106 0.002431 0.001867 -0.048812 -0.017862 0.006989 0.010873 1.825113 2.405697 -0.387338 -0.338132 1.648139 0.136335 1.421502 -0.000028 43 H 7.339504 3.836783 14.580069 0.111606 1.070592 0.74617968E+01 0.71497609E+02 1.688060 1.566522 -0.771168 2.511837 0.999758 3.305232 8.938931 0.518319 1.233277 -0.720437 -0.029981 -0.024168 -0.000436 0.038512 0.004750 -0.000686 -0.002296 -0.004151 -0.057471 -0.019331 0.004414 0.014917 1.740842 2.158748 0.446360 -0.169954 1.739492 -0.030535 1.324287 0.000131 44 H 9.443023 2.915438 14.333477 0.121169 1.022434 0.71778863E+01 0.68794959E+02 1.685671 1.571305 -1.079941 2.365385 0.997139 3.526072 9.852668 0.495439 1.289899 -0.705340 0.002900 -0.035793 0.014819 0.038848 0.005567 -0.007309 -0.006517 -0.011738 -0.015180 -0.011649 -0.003050 0.014699 1.738607 1.554769 -0.208351 -0.016787 2.377644 -0.081327 1.283409 0.000359 45 H 5.390780 1.981152 1.529830 0.118760 0.935819 0.65770664E+01 0.62437066E+02 1.670182 1.566367 -1.082757 2.371557 0.996316 3.635593 10.524713 0.461222 1.398898 -0.682731 -0.034847 0.011339 -0.005243 0.037019 0.003353 0.002215 0.000504 0.006848 -0.038011 -0.012889 0.001552 0.011337 1.728719 2.216963 -0.410036 0.043688 1.636778 -0.016985 1.332415 -0.000028 46 H 4.549665 12.628387 1.738117 0.125653 0.961904 0.68925121E+01 0.65303474E+02 1.622597 1.546196 -0.840374 2.491011 0.999465 3.332797 9.217695 0.497009 1.300717 -0.704836 -0.034776 -0.020824 0.002381 0.040604 0.004481 -0.001095 0.000740 0.014913 -0.036477 -0.012291 -0.002515 0.014806 1.648699 1.909547 0.360714 -0.013051 1.747032 -0.017473 1.289516 -0.000022 47 H 8.901251 11.937378 2.513805 0.122390 0.913963 0.62970759E+01 0.58819471E+02 1.611728 1.509377 -0.925116 2.444792 0.998533 3.472108 9.799091 0.483321 1.356713 -0.691638 0.006201 -0.039165 0.006626 0.040203 -0.006777 0.001703 -0.009474 -0.005202 -0.037582 -0.016156 -0.000125 0.016281 1.662963 1.429107 -0.012526 0.109420 2.191758 -0.160020 1.368024 0.000132 48 H 11.801689 0.337740 2.825038 0.097400 1.023272 0.67839867E+01 0.64397270E+02 1.721326 1.549782 -0.909699 2.436298 0.997712 3.602967 10.167282 0.486000 1.327661 -0.697132 0.031128 -0.013718 0.003291 0.034175 -0.000672 0.006107 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0.67839469E+01 0.64396714E+02 1.721312 1.549770 -0.909681 2.436307 0.997712 3.602939 10.167146 0.486006 1.327649 -0.697135 0.016215 -0.029902 -0.003295 0.034174 -0.000816 -0.002926 0.005887 -0.001629 -0.048829 -0.017869 0.006990 0.010878 1.825255 1.716358 -0.443865 -0.163504 2.337815 0.325907 1.421592 0.000018 55 H 10.246556 1.158152 21.331431 0.111607 1.070581 0.74617213E+01 0.71497034E+02 1.688084 1.566542 -0.771144 2.511854 0.999758 3.305239 8.939094 0.518300 1.233321 -0.720427 -0.021641 -0.031854 0.000432 0.038512 0.005026 0.002229 0.000873 0.002547 -0.057473 -0.019332 0.004413 0.014918 1.740869 1.669667 0.406301 0.016556 2.228638 0.171881 1.324302 0.000284 56 H 9.156531 3.179419 21.578023 0.121156 1.022381 0.71774163E+01 0.68789285E+02 1.685617 1.571258 -1.079825 2.365443 0.997140 3.525951 9.852226 0.495445 1.289907 -0.705339 -0.035910 -0.000034 -0.014819 0.038848 0.006450 0.005897 0.007815 0.009771 -0.015174 -0.011647 -0.003051 0.014698 1.738551 2.405981 -0.138604 0.079681 1.526296 0.023369 1.283375 0.000422 57 H 7.496107 12.004667 10.440670 0.118856 0.935486 0.65741620E+01 0.62402919E+02 1.669841 1.566067 -1.082722 2.371649 0.996319 3.634811 10.522069 0.461244 1.398979 -0.682718 0.014152 -0.033830 0.005254 0.037045 0.002752 -0.000317 -0.002254 -0.007871 -0.037991 -0.012883 0.001539 0.011344 1.728353 1.707011 -0.451644 0.020490 2.145872 -0.042149 1.332175 -0.000047 58 H 5.192868 12.035724 10.232383 0.125684 0.961780 0.68913529E+01 0.65289428E+02 1.622432 1.546047 -0.840224 2.491103 0.999467 3.332457 9.216392 0.497045 1.300685 -0.704844 -0.017908 -0.036370 -0.002377 0.040609 0.003205 -0.000827 0.001028 -0.016181 -0.036478 -0.012291 -0.002519 0.014809 1.648527 1.689218 0.342628 0.016345 1.966961 0.014432 1.289401 -0.000100 59 H 5.208983 3.376110 9.456695 0.122392 0.913949 0.62969439E+01 0.58817840E+02 1.611703 1.509354 -0.925077 2.444812 0.998533 3.472055 9.798860 0.483329 1.356700 -0.691641 -0.039542 0.002983 -0.006628 0.040204 -0.006263 0.009583 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0.63272319E+01 0.59493277E+02 1.639890 1.534855 -1.019075 2.396761 0.997045 3.624717 10.446949 0.466551 1.396215 -0.682982 0.012906 0.014007 -0.034556 0.039457 0.010668 -0.006807 -0.007388 -0.001748 0.000855 -0.010846 -0.005861 0.016706 1.702365 1.421319 0.105423 -0.167636 1.438593 -0.181931 2.247183 0.000207 66 H 5.166440 5.607009 4.967758 0.111183 0.974635 0.67098296E+01 0.63275478E+02 1.644881 1.529359 -0.785022 2.506027 0.999441 3.425810 9.515671 0.496871 1.307189 -0.702534 0.026084 0.028308 -0.007365 0.039192 0.015533 -0.000414 -0.000449 -0.002545 0.022715 -0.019371 0.007485 0.011886 1.692893 1.767280 0.565208 -0.075831 1.859889 -0.082298 1.451510 -0.000002 67 H 4.575035 4.965173 7.127236 0.094767 1.011980 0.69003700E+01 0.65686303E+02 1.698631 1.557401 -0.888334 2.446635 0.997932 3.583430 10.078730 0.488140 1.318134 -0.699397 0.013010 0.014120 0.028411 0.034290 0.014876 0.000044 0.000048 -0.002437 0.045449 -0.022501 0.007350 0.015150 1.775042 1.554247 0.248598 0.370575 1.594980 0.402177 2.175898 0.000035 68 H 3.058370 3.319173 7.491139 0.116169 0.946571 0.65845641E+01 0.62268278E+02 1.658287 1.549735 -0.991547 2.414471 0.997227 3.541098 10.094324 0.473530 1.367789 -0.689422 -0.006392 -0.006937 0.036262 0.037469 0.007428 0.000111 0.000120 -0.001217 0.040038 -0.014126 0.000778 0.013348 1.719210 1.421481 0.151116 -0.176338 1.446241 -0.191376 2.289909 0.000026 69 H 5.395370 5.855462 16.832917 0.112491 1.002435 0.69034991E+01 0.65614530E+02 1.683842 1.556455 -0.804632 2.496772 0.999325 3.450911 9.646060 0.489711 1.315937 -0.700852 0.022475 0.024392 0.009957 0.034630 0.012910 0.003974 0.004313 -0.002115 0.017521 -0.015873 0.001709 0.014164 1.748555 1.798825 0.548161 0.066828 1.888641 0.072527 1.558198 -0.000108 70 H 4.844506 5.257622 14.647104 0.109208 1.097654 0.78371481E+01 0.77167937E+02 1.800506 1.665760 -1.223075 2.295420 0.994536 3.748587 10.792087 0.468521 1.327694 -0.696762 0.015610 0.016941 -0.028980 0.037020 0.008630 -0.006543 -0.007100 -0.001414 -0.001624 -0.008388 -0.006560 0.014948 1.876328 1.760544 0.305026 -0.269016 1.810522 -0.291956 2.057920 0.000276 71 H 1.745596 1.894452 15.145077 0.118819 0.912069 0.63269288E+01 0.59489695E+02 1.639852 1.534823 -1.019025 2.396793 0.997045 3.624622 10.446599 0.466555 1.396223 -0.682982 -0.012905 -0.014006 -0.034558 0.039458 0.010669 0.006805 0.007385 -0.001748 0.000880 -0.010852 -0.005852 0.016704 1.702326 1.421290 0.105420 0.167633 1.438563 0.181928 2.247123 0.000095 72 H 0.795295 0.863114 16.938257 0.111184 0.974623 0.67097239E+01 0.63274207E+02 1.644865 1.529345 -0.785012 2.506033 0.999441 3.425788 9.515577 0.496875 1.307186 -0.702535 -0.026085 -0.028309 -0.007364 0.039193 0.015533 0.000413 0.000449 -0.002545 0.022716 -0.019371 0.007486 0.011885 1.692877 1.767262 0.565199 0.075834 1.859870 0.082301 1.451498 -0.000133 73 H 1.386700 1.504951 19.097736 0.094758 1.011955 0.69001440E+01 0.65683470E+02 1.698590 1.557366 -0.888259 2.446670 0.997932 3.583363 10.078417 0.488150 1.318119 -0.699401 -0.013010 -0.014119 0.028411 0.034290 0.014875 -0.000044 -0.000048 -0.002437 0.045448 -0.022500 0.007350 0.015150 1.774997 1.554210 0.248586 -0.370560 1.594941 -0.402160 2.175841 -0.000031 74 H 2.903365 3.150950 19.461639 0.116167 0.946566 0.65845244E+01 0.62267805E+02 1.658282 1.549730 -0.991552 2.414470 0.997227 3.541092 10.094297 0.473530 1.367789 -0.689422 0.006391 0.006936 0.036263 0.037469 0.007429 -0.000111 -0.000121 -0.001217 0.040041 -0.014128 0.000778 0.013349 1.719206 1.421476 0.151114 0.176339 1.446236 0.191376 2.289905 -0.000039 75 H 6.528100 7.084785 7.108083 0.112500 1.002406 0.69032751E+01 0.65611870E+02 1.683814 1.556432 -0.804641 2.496777 0.999325 3.450838 9.645817 0.489714 1.315940 -0.700851 -0.022473 -0.024389 -0.009942 0.034622 0.012901 0.003967 0.004306 -0.002114 0.017501 -0.015861 0.001712 0.014150 1.748523 1.798790 0.548147 0.066842 1.888604 0.072542 1.558176 0.000005 76 H 7.078964 7.682625 9.293896 0.109224 1.098672 0.78461028E+01 0.77277148E+02 1.801360 1.666493 -1.224979 2.294373 0.994526 3.750912 10.799785 0.468517 1.327346 -0.696817 -0.015601 -0.016932 0.028953 0.036991 0.008625 -0.006557 -0.007117 -0.001413 -0.002049 -0.008313 -0.006663 0.014976 1.877255 1.761367 0.305259 -0.269189 1.811383 -0.292144 2.059013 -0.000131 77 H 10.177874 11.045795 8.795923 0.118841 0.912217 0.63281167E+01 0.59503639E+02 1.640000 1.534941 -1.019209 2.396671 0.997046 3.624950 10.447778 0.466549 1.396176 -0.682988 0.012906 0.014007 0.034554 0.039456 0.010655 0.006821 0.007403 -0.001746 0.000751 -0.010816 -0.005903 0.016719 1.702486 1.421388 0.105433 0.167665 1.438663 0.181963 2.247408 0.000005 78 H 11.128175 12.077133 7.002743 0.111206 0.974590 0.67094735E+01 0.63271317E+02 1.644837 1.529323 -0.785074 2.506016 0.999441 3.425695 9.515309 0.496874 1.307197 -0.702533 0.026084 0.028308 0.007369 0.039192 0.015534 0.000414 0.000449 -0.002545 0.022714 -0.019371 0.007485 0.011886 1.692844 1.767230 0.565185 0.075825 1.859836 0.082291 1.451468 0.000007 79 H 10.536770 11.435296 4.843264 0.094772 1.011912 0.68997463E+01 0.65678694E+02 1.698541 1.557321 -0.888250 2.446687 0.997933 3.583220 10.077917 0.488158 1.318119 -0.699401 0.013013 0.014123 -0.028414 0.034295 0.014874 -0.000048 -0.000052 -0.002437 0.045436 -0.022496 0.007350 0.015146 1.774949 1.554166 0.248578 -0.370555 1.594896 -0.402155 2.175785 0.000082 80 H 9.020105 9.789297 4.479361 0.116159 0.946533 0.65841392E+01 0.62262869E+02 1.658210 1.549660 -0.991375 2.414558 0.997229 3.540881 10.093388 0.473556 1.367745 -0.689432 -0.006396 -0.006941 -0.036264 0.037472 0.007419 -0.000106 -0.000115 -0.001216 0.040022 -0.014114 0.000772 0.013343 1.719132 1.421407 0.151100 0.176333 1.446165 0.191370 2.289825 0.000039 81 H 11.357105 12.325585 19.078583 0.112500 1.002375 0.69029820E+01 0.65608301E+02 1.683770 1.556393 -0.804586 2.496803 0.999325 3.450769 9.645525 0.489723 1.315932 -0.700853 0.022476 0.024393 -0.009955 0.034631 0.012908 -0.003972 -0.004311 -0.002115 0.017513 -0.015870 0.001709 0.014161 1.748478 1.798743 0.548123 -0.066827 1.888553 -0.072525 1.558136 -0.000067 82 H 10.806241 11.727746 21.264396 0.109216 1.098001 0.78402219E+01 0.77205714E+02 1.800831 1.666038 -1.223573 2.295134 0.994532 3.749389 10.794895 0.468503 1.327616 -0.696773 0.015609 0.016940 0.028965 0.037008 0.008629 0.006543 0.007100 -0.001414 -0.001720 -0.008372 -0.006578 0.014950 1.876682 1.760865 0.305119 0.269085 1.810859 0.292032 2.058322 0.000333 83 H 7.707331 8.364576 20.766423 0.118824 0.912106 0.63272391E+01 0.59493337E+02 1.639890 1.534854 -1.019068 2.396764 0.997045 3.624710 10.446914 0.466553 1.396212 -0.682983 -0.012907 -0.014007 0.034556 0.039457 0.010668 -0.006808 -0.007388 -0.001748 0.000855 -0.010846 -0.005861 0.016707 1.702367 1.421319 0.105423 -0.167639 1.438592 -0.181934 2.247189 0.000189 84 H 6.757030 7.333238 18.973243 0.111191 0.974598 0.67095170E+01 0.63271813E+02 1.644844 1.529327 -0.785017 2.506037 0.999441 3.425731 9.515407 0.496874 1.307196 -0.702533 -0.026086 -0.028310 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2.030482 0.999286 27.048145 76.057669 0.625125 0.418439 -1.069481 0.010912 -0.030119 -0.012858 0.034519 0.003425 -0.021674 -0.000532 0.000952 0.183082 -0.036744 -0.029196 0.065940 11.956328 13.072755 -1.653558 -1.160917 17.761617 0.673413 5.034614 0.038854 88 C 12.203186 8.083772 10.347300 -0.102867 32.634402 0.42404005E+03 0.99555382E+04 9.040137 6.992184 0.079804 2.013908 0.998986 28.997940 84.642886 0.603390 0.432365 -1.049131 0.008016 -0.030549 -0.004556 0.031910 -0.001837 -0.002547 -0.002985 0.025608 0.064633 -0.023928 0.001892 0.022035 10.355189 10.665330 -0.382008 -0.511713 15.570741 0.224601 4.829495 0.011031 89 C 12.332624 6.693990 10.253930 -0.085534 32.269485 0.42027593E+03 0.98203539E+04 8.897219 6.908711 0.069131 2.001702 0.999712 28.856308 83.338874 0.615492 0.425884 -1.055763 0.000657 0.030041 -0.011428 0.032148 0.006490 0.003599 0.001164 0.026659 0.066226 -0.025866 0.003042 0.022824 10.166687 10.337951 -1.861277 -0.435382 15.391153 0.355520 4.770958 0.017482 90 C 0.597395 6.115561 10.191684 -0.052055 38.880342 0.45744917E+03 0.10795726E+05 9.884726 7.076430 0.073567 2.025596 0.999403 27.501069 76.940629 0.632237 0.410503 -1.077571 0.005331 0.031045 -0.011667 0.033591 -0.010565 0.003193 0.000833 0.014929 0.118149 -0.032695 -0.006885 0.039581 12.051884 12.317601 -0.245136 -0.992113 18.757460 -0.357307 5.080590 0.039664 91 C 1.762989 6.943737 10.208442 0.059214 33.853595 0.41488389E+03 0.96095435E+04 9.161948 6.864060 -0.087732 1.983320 0.999040 26.655236 75.265237 0.620959 0.425860 -1.061664 0.007100 0.003015 0.002463 0.008098 0.005547 0.003134 -0.017125 0.038099 -0.024631 -0.029775 0.005809 0.023965 10.654593 12.781291 0.214066 -2.414623 13.885073 0.385928 5.297415 -0.004417 92 C 2.905238 6.376954 9.648223 -0.092211 32.704208 0.41817794E+03 0.97735185E+04 9.018152 6.941475 0.049643 2.005510 0.999561 28.677149 83.230740 0.606516 0.432089 -1.050401 0.003946 0.011000 0.010403 0.015646 -0.022366 0.040465 -0.016130 -0.019306 0.022781 -0.046138 -0.007553 0.053691 10.095893 13.022156 0.781108 -3.112779 11.387250 0.521477 5.878271 0.043280 93 C 3.963678 7.181837 9.389660 -0.082437 31.704423 0.40017453E+03 0.92263663E+04 8.743317 6.701434 0.267561 2.073767 0.999732 28.227628 80.681625 0.631259 0.420840 -1.060108 -0.018732 0.009153 0.019981 0.028877 -0.013582 0.005684 -0.001169 0.014079 -0.029623 -0.012539 -0.008660 0.021200 9.796292 12.330694 0.248637 -2.513006 11.697441 0.448101 5.360740 0.006211 94 C 3.840493 8.558679 9.483030 -0.060927 29.972408 0.37989365E+03 0.86247219E+04 8.345920 6.480167 0.301979 2.088816 0.999838 27.572872 77.588802 0.650851 0.414516 -1.066707 -0.022988 -0.011626 0.007652 0.026873 0.004660 0.010988 -0.019298 0.001108 -0.025506 -0.026918 0.008368 0.018551 9.260466 12.058382 -0.678044 -2.003897 10.886564 0.813567 4.836451 0.018698 95 C 2.614592 9.116404 9.758352 -0.102789 32.150487 0.40789602E+03 0.94788008E+04 8.901941 6.848406 0.012941 1.990386 0.999596 28.742360 83.317489 0.611282 0.431182 -1.050429 0.001158 -0.022925 -0.031135 0.038682 0.008257 0.033940 0.009406 -0.023275 0.064210 -0.041032 -0.002393 0.043425 9.931624 13.518814 -1.071150 -2.511394 11.088016 -0.126903 5.188042 0.042321 96 C 1.604827 8.367164 10.246748 0.045647 33.262676 0.40279282E+03 0.92663483E+04 9.027675 6.748049 -0.029977 2.002823 0.999376 26.595581 74.989828 0.628020 0.423942 -1.062222 -0.003107 -0.002436 -0.005070 0.006426 -0.003375 -0.005606 0.004253 0.028484 -0.012099 -0.014065 -0.004262 0.018327 10.506059 13.506906 -0.966717 -2.157168 13.016790 0.042867 4.994479 -0.003917 97 C 0.070975 10.385842 10.318571 0.620325 22.217021 0.23678068E+03 0.48575096E+04 7.418324 5.553259 -0.080216 2.047222 0.999401 21.916635 61.940068 0.611305 0.488406 -1.006751 -0.009192 0.051731 -0.013394 0.054222 0.020881 0.074235 0.010508 0.141634 -0.008648 -0.072391 -0.048351 0.120743 8.748108 6.685897 -1.471904 -2.379296 12.654330 0.391892 6.904098 -0.000983 98 C 0.650471 4.611904 10.167743 0.605089 23.039621 0.25012634E+03 0.51930562E+04 7.546207 5.666160 -0.102145 2.025485 0.999492 22.433808 63.419949 0.612905 0.481337 -1.012190 0.001786 -0.053153 -0.006372 0.053563 0.002386 -0.052385 -0.000740 0.076099 0.227878 -0.076111 -0.026605 0.102716 8.888430 8.204793 -0.283490 1.353017 13.629973 -0.088508 4.830525 -0.000233 99 C 4.612292 10.501010 22.279495 -0.022963 37.680597 0.43849622E+03 0.10267743E+05 9.774786 6.994930 0.060967 2.030466 0.999286 27.048444 76.058859 0.625122 0.418439 -1.069480 -0.010926 0.030131 -0.012871 0.034538 0.003430 0.021667 0.000526 0.000912 0.183105 -0.036760 -0.029183 0.065943 11.956558 13.073020 -1.653455 1.160928 17.761964 -0.673444 5.034689 0.038823 100 C 5.682019 11.326598 22.317800 -0.102962 32.638744 0.42410023E+03 0.99573315E+04 9.040844 6.992601 0.079927 2.013891 0.998988 29.001022 84.654258 0.603381 0.432355 -1.049134 -0.008029 0.030549 -0.004583 0.031917 -0.001862 0.002539 0.002983 0.025617 0.064548 -0.023922 0.001917 0.022005 10.356101 10.666185 -0.382117 0.511717 15.572274 -0.224621 4.829844 0.011045 101 C 5.552581 12.716381 22.224430 -0.085577 32.272102 0.42030988E+03 0.98213837E+04 8.897752 6.909020 0.068952 2.001625 0.999712 28.857894 83.345512 0.615472 0.425887 -1.055757 -0.000679 -0.030038 -0.011445 0.032152 0.006518 -0.003609 -0.001158 0.026619 0.066233 -0.025861 0.003032 0.022829 10.167393 10.338557 -1.861424 0.435390 15.392408 -0.355514 4.771213 0.017466 102 C 5.364340 0.354563 22.162184 -0.052062 38.880117 0.45744261E+03 0.10795541E+05 9.884725 7.076397 0.073588 2.025607 0.999403 27.500876 76.940177 0.632236 0.410506 -1.077568 -0.005332 -0.031048 -0.011672 0.033595 -0.010567 -0.003196 -0.000830 0.014922 0.118144 -0.032694 -0.006885 0.039579 12.051928 12.317734 -0.245282 0.992102 18.757459 0.357338 5.080593 0.039597 103 C 3.138616 12.466634 22.178942 0.059231 33.853302 0.41487910E+03 0.96094180E+04 9.161953 6.864058 -0.087754 1.983320 0.999040 26.655021 75.264915 0.620953 0.425865 -1.061659 -0.007096 -0.003013 0.002454 0.008090 0.005546 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9.024528 22.289071 0.620336 22.216932 0.23677839E+03 0.48574508E+04 7.418305 5.553230 -0.080219 2.047219 0.999401 21.916566 61.939799 0.611307 0.488406 -1.006752 0.009170 -0.051744 -0.013365 0.054223 0.020880 -0.074240 -0.010522 0.141608 -0.008610 -0.072384 -0.048354 0.120738 8.748124 6.685816 -1.471879 2.379261 12.654444 -0.391938 6.904112 -0.000919 110 C 5.311264 1.858219 22.138243 0.605091 23.039536 0.25012417E+03 0.51930007E+04 7.546187 5.666130 -0.102107 2.025499 0.999492 22.433762 63.419787 0.612907 0.481336 -1.012191 -0.001782 0.053149 -0.006374 0.053560 0.002387 0.052383 0.000743 0.076093 0.227885 -0.076109 -0.026606 0.102715 8.888438 8.204804 -0.283565 -1.353037 13.629976 0.088538 4.830535 -0.000211 111 C 1.834123 7.485933 1.661505 -0.022970 37.681064 0.43850252E+03 0.10267915E+05 9.774795 6.994930 0.061006 2.030476 0.999286 27.048706 76.059386 0.625130 0.418433 -1.069485 -0.030919 0.008435 0.012868 0.034535 0.003310 -0.001242 0.021637 -0.002014 0.183037 -0.036749 -0.029171 0.065921 11.956574 17.999820 -1.249844 -0.765989 12.835212 1.102070 5.034691 0.038867 112 C 1.098637 6.352367 1.623200 -0.102963 32.639105 0.42410538E+03 0.99574797E+04 9.040884 6.992623 0.079924 2.013886 0.998988 29.001264 84.654996 0.603382 0.432352 -1.049136 -0.031110 0.005505 0.004579 0.031924 -0.003922 0.002766 0.002775 -0.024670 0.064519 -0.023917 0.001921 0.021996 10.356151 15.601832 0.022211 -0.265655 10.636763 0.491672 4.829859 0.011124 113 C -0.297074 6.367896 1.716570 -0.085578 32.272378 0.42031349E+03 0.98214824E+04 8.897762 6.909020 0.068974 2.001628 0.999712 28.858094 83.345968 0.615477 0.425883 -1.055760 0.029890 0.003125 0.011440 0.032157 0.004266 -0.000861 -0.003693 -0.028389 0.066193 -0.025856 0.003039 0.022817 10.167410 15.661706 -1.425337 -0.389879 10.069309 0.404909 4.771214 0.017630 114 C 12.008097 7.564868 1.778816 -0.052078 38.880835 0.45745202E+03 0.10795801E+05 9.884747 7.076400 0.073621 2.025612 0.999403 27.501278 76.941010 0.632246 0.410497 -1.077576 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35.215351 0.40919740E+03 0.94338386E+04 9.349873 6.779699 -0.067507 1.991454 0.999505 26.557863 74.522784 0.630712 0.421230 -1.065850 -0.006351 -0.006892 -0.002355 0.009664 0.012677 -0.011603 -0.012592 -0.002077 -0.049986 -0.023276 -0.004388 0.027664 10.992158 8.837620 4.899338 0.074451 9.640375 0.080800 14.498478 -0.000524 205 C 4.594113 4.985877 19.112100 0.626023 23.057959 0.24336404E+03 0.50131490E+04 7.593823 5.614047 -0.167970 2.013747 0.999122 21.891898 61.444806 0.612245 0.485654 -1.010942 0.020537 0.022289 0.040418 0.050519 0.074110 -0.049127 -0.053316 -0.012143 -0.126266 -0.073253 -0.053314 0.126567 9.128607 6.972827 -1.013429 2.382729 6.806781 2.585916 13.606212 -0.000273 206 C 3.303994 3.585742 13.617641 0.587524 21.810737 0.23733224E+03 0.48540758E+04 7.202795 5.472519 0.044223 2.076716 0.999585 22.100937 61.634046 0.632859 0.473205 -1.018416 -0.023191 -0.025169 -0.044345 0.056016 -0.066890 -0.000146 -0.000159 0.010960 -0.188435 -0.062813 -0.035707 0.098520 8.380242 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9.243074 10.031279 5.348419 -0.132005 33.386090 0.43450746E+03 0.10235432E+05 9.039411 7.003117 0.147260 2.021999 0.999645 29.389891 85.160548 0.614300 0.423269 -1.057632 0.000814 0.000883 0.017061 0.017103 -0.025786 0.005781 0.006274 0.004225 0.067050 -0.038249 0.014697 0.023551 9.993704 8.434103 4.349342 -0.537706 9.146742 -0.583558 12.400268 0.003329 216 C 8.638554 9.375209 6.444917 0.049546 35.218958 0.40924516E+03 0.94351700E+04 9.350246 6.779925 -0.067130 1.991532 0.999506 26.559681 74.527633 0.630728 0.421209 -1.065868 0.006322 0.006861 0.002376 0.009627 0.012677 -0.011629 -0.012621 -0.002077 -0.050008 -0.023308 -0.004385 0.027693 10.992659 8.837853 4.899413 0.074418 9.640619 0.080764 14.499506 -0.000202 217 C 7.329357 7.954370 4.828900 0.625954 23.059141 0.24337757E+03 0.50134774E+04 7.593958 5.614118 -0.167781 2.013798 0.999123 21.892319 61.445484 0.612257 0.485639 -1.010954 -0.020550 -0.022302 -0.040434 0.050543 0.074115 -0.049136 -0.053327 -0.012144 -0.126270 -0.073264 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9.276886 7.575259 0.058292 2.085251 0.993448 27.426301 73.146221 0.687015 0.361332 -1.136628 -0.020709 -0.022475 0.025305 0.039678 0.012795 -0.009630 -0.010452 -0.002096 -0.094950 -0.034831 0.002987 0.031844 10.606182 9.471709 2.882373 -3.033534 9.943983 -3.292217 12.402852 0.010413 273 O 0.973671 1.056701 10.626931 -0.990192 61.270141 0.12294761E+04 0.36279965E+05 12.061957 10.544641 -0.278498 1.846412 0.997493 37.145250 107.538084 0.612047 0.339137 -1.157412 -0.008025 -0.008710 0.020355 0.023550 -0.017477 0.007450 0.008085 0.002864 0.041416 -0.027373 0.010633 0.016740 13.684083 13.693555 -0.342162 -0.345380 13.637489 -0.374831 13.721205 0.004905 274 O 3.915668 4.249577 12.815617 -0.508314 28.012916 0.43090480E+03 0.97727090E+04 7.141680 6.332745 0.932240 2.356745 0.999632 26.285016 66.473383 0.773817 0.349007 -1.150407 -0.012886 -0.013984 0.004800 0.019612 -0.033103 -0.023347 -0.025338 0.005424 -0.058324 -0.055981 0.013046 0.042935 7.548687 6.503208 1.473475 -1.405448 6.744637 -1.525298 9.398218 0.063551 275 O 2.492005 2.704512 13.320533 -0.556986 39.883260 0.59542498E+03 0.14690554E+05 9.276020 7.574664 0.057956 2.085205 0.993444 27.423024 73.136212 0.687012 0.361352 -1.136609 0.020657 0.022419 0.025364 0.039657 0.012856 0.009589 0.010407 -0.002107 -0.094960 -0.034806 0.002928 0.031878 10.605094 9.470755 2.881921 3.033171 9.942949 3.291823 12.401577 0.010965 276 O 4.988064 5.413423 22.597431 -0.990236 61.271766 0.12295092E+04 0.36281204E+05 12.062209 10.544809 -0.278441 1.846419 0.997493 37.146039 107.540922 0.612039 0.339138 -1.157410 0.008019 0.008703 0.020364 0.023553 -0.017492 -0.007444 -0.008078 0.002866 0.041429 -0.027385 0.010646 0.016739 13.684457 13.693916 -0.342184 0.345298 13.637860 0.374738 13.721595 0.005048 277 O 8.007802 8.690670 11.125383 -0.512153 28.117409 0.43293641E+03 0.98300434E+04 7.156391 6.345180 0.933399 2.355957 0.999635 26.351765 66.673860 0.773535 0.348735 -1.150666 0.012763 0.013852 -0.004224 0.019303 -0.035135 -0.025103 -0.027243 0.005757 -0.062147 -0.059909 0.014299 0.045610 7.564618 6.516371 1.477290 -1.407898 6.758424 -1.527956 9.419059 -0.006200 278 O 9.431465 10.235735 10.620467 -0.558060 39.926108 0.59618654E+03 0.14713886E+05 9.281321 7.578509 0.060037 2.085490 0.993469 27.442179 73.196009 0.686980 0.361257 -1.136696 -0.020974 -0.022762 -0.025034 0.039808 0.012576 0.009755 0.010587 -0.002061 -0.094744 -0.034857 0.003172 0.031685 10.611465 9.476490 2.884645 3.035053 9.949129 3.293864 12.408776 -0.001401 279 O 6.935406 7.526824 1.343569 -0.990235 61.271742 0.12295072E+04 0.36281135E+05 12.062210 10.544803 -0.278442 1.846419 0.997493 37.146005 107.540825 0.612039 0.339139 -1.157409 -0.008022 -0.008706 -0.020378 0.023567 -0.017503 -0.007447 -0.008082 0.002868 0.041419 -0.027396 0.010658 0.016738 13.684470 13.693949 -0.342187 0.345289 13.637886 0.374727 13.721576 0.005057 280 O 9.877403 10.719701 23.095883 -0.508751 28.031659 0.43126901E+03 0.97829246E+04 7.143994 6.334700 0.932727 2.356689 0.999632 26.298153 66.510800 0.773839 0.348927 -1.150485 -0.012879 -0.013978 -0.004689 0.019576 -0.033549 0.023731 0.025755 0.005497 -0.059086 -0.056836 0.013327 0.043509 7.551203 6.505253 1.474043 1.405810 6.746774 1.525691 9.401583 0.060530 281 O 8.453740 9.174635 22.590967 -0.557103 39.890648 0.59555318E+03 0.14694469E+05 9.276882 7.575262 0.058275 2.085246 0.993448 27.426345 73.146307 0.687016 0.361332 -1.136629 0.020707 0.022472 -0.025301 0.039673 0.012783 -0.009637 -0.010459 -0.002095 -0.094969 -0.034842 0.003002 0.031840 10.606178 9.471701 2.882364 -3.033535 9.943970 -3.292217 12.402863 0.010411 282 O 10.949799 11.883546 13.314069 -0.990199 61.271813 0.12294993E+04 0.36280791E+05 12.062116 10.544662 -0.278395 1.846436 0.997494 37.145640 107.539120 0.612053 0.339132 -1.157417 0.007989 0.008670 -0.020388 0.023551 -0.017526 0.007415 0.008047 0.002872 0.041500 -0.027405 0.010668 0.016737 13.684405 13.693849 -0.342012 -0.345028 13.637807 -0.374445 13.721558 0.004601 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 2.285687 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= 127556 The rms potential error without charges in kcal/mol is= 2.54278 The rms potential error with partial charges in kcal/mol is= 0.37041 The RRMSE value at monopole order= 0.14567 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.36098 The RRMSE value at monopole order with cloud penetration is= 0.14196 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.32455 The RRMSE value at dipole order= 0.12764 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.30687 The RRMSE value at dipole order with cloud penetration= 0.12068 ****************************************************** 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.