728 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 29.706500 0.000000 0.000000 }, { 13.443303 26.490635 0.000000 }, { 13.443303 8.253146 25.172193 }] Zn 32.593880 21.938731 14.006060 0.922325 Zn 32.713252 19.949538 16.483255 0.922324 Zn 34.313713 19.271209 13.821296 0.922325 Zn 6.017160 1.765455 1.419963 0.922325 Zn 4.297327 2.772089 3.897159 0.922324 Zn 4.416699 4.506262 1.235200 0.922325 Zn 31.149977 19.123672 13.855278 0.915577 Zn 2.853424 1.751781 1.269182 0.915577 Zn 50.575946 32.978326 23.752230 0.922325 Zn 52.295779 31.971692 21.275034 0.922324 Zn 52.176407 30.237519 23.936993 0.922325 Zn 23.999226 12.805050 11.166133 0.922325 Zn 23.879854 14.794243 8.688938 0.922324 Zn 22.279393 15.472572 11.350897 0.922325 Zn 53.739682 32.992000 23.903011 0.915577 Zn 25.443129 15.620109 11.316915 0.915577 H 28.126299 20.260139 11.319935 0.113043 H 26.287965 21.088427 10.202290 0.125053 H 27.841170 24.797660 10.486736 0.122974 H 29.608274 23.876401 11.692484 0.105331 H 25.523069 25.192803 6.577494 0.120996 H 27.034973 24.392081 8.110481 0.102615 H 24.957869 23.023889 12.364581 0.154952 H 23.533460 22.472215 12.701889 0.145076 H 24.524406 21.608814 11.846034 0.145989 H 20.693479 25.072857 8.805233 0.148381 H 20.804753 23.744179 7.984620 0.159689 H 20.198851 23.726009 9.432021 0.136012 H 21.865231 25.797693 3.687726 0.116522 H 22.136085 26.799254 8.107963 0.112462 H 20.526727 27.903073 6.796492 0.125462 H 23.265843 24.536541 5.044507 0.120935 H 17.911995 22.176157 11.403003 0.101169 H 16.066755 21.769175 12.747199 0.120472 H 46.034926 21.552304 15.042903 0.112933 H 18.439370 21.750364 15.994411 0.124284 H 20.284610 22.157346 14.650216 0.099660 H 27.949030 17.357327 15.725069 0.113043 H 26.400181 16.081826 16.860335 0.125053 H 28.374603 16.821617 20.296339 0.122974 H 29.940043 18.008821 19.045281 0.105331 H 24.122808 16.379782 21.889739 0.120996 H 25.883538 17.181701 20.651267 0.102615 H 28.168224 13.693026 18.025807 0.154952 H 27.656180 12.355548 17.396503 0.145076 H 27.139528 13.728979 16.842714 0.145989 H 23.791618 11.131968 21.081712 0.148381 H 22.777479 11.771399 20.074824 0.159689 H 23.724712 10.611247 19.606621 0.136012 H 20.186869 14.275282 23.364830 0.116522 H 24.333243 12.474841 22.939419 0.112462 H 22.800322 11.448030 24.396889 0.125462 H 21.620008 15.118643 21.743740 0.120935 H 23.929378 7.942912 17.519846 0.101169 H 24.120290 5.776784 16.714336 0.120472 H 39.567052 31.544153 15.793034 0.112933 H 27.940329 6.498856 15.684793 0.124284 H 27.749417 8.664984 16.490304 0.099660 H 30.795089 15.714238 11.594312 0.113043 H 30.701796 14.024708 10.028602 0.125053 H 34.712371 14.203556 9.661088 0.122974 H 34.690523 15.970122 11.178971 0.105331 H 34.015711 9.789146 8.744820 0.120996 H 33.985863 11.778769 9.892672 0.102615 H 31.825818 15.436974 7.395590 0.154952 H 30.689266 15.439539 6.320738 0.145076 H 30.367773 15.023317 7.798345 0.145989 H 31.723179 10.581150 4.009930 0.148381 H 30.588693 10.019621 4.931233 0.159689 H 30.298296 11.229213 3.974689 0.136012 H 32.899810 5.941689 6.285497 0.116522 H 33.915519 10.075972 4.707200 0.112462 H 34.171550 8.227031 3.277420 0.125462 H 32.409013 7.797872 7.591933 0.120935 H 27.881334 12.685269 2.089292 0.101169 H 26.683370 13.507293 0.281929 0.120472 H 40.051695 24.045160 25.053884 0.112933 H 27.740292 17.254711 1.288816 0.124284 H 28.938257 16.432687 3.096180 0.099660 H 29.385142 33.284917 23.906032 0.113043 H 29.291849 31.270760 22.788386 0.125053 H 33.302424 30.977257 23.072832 0.122974 H 33.280576 32.969968 24.278580 0.105331 H 32.605764 28.731284 19.163591 0.120996 H 32.575916 30.441874 20.696577 0.102615 H 30.415871 29.208784 24.950678 0.154952 H 15.836016 19.935080 0.115792 0.145076 H 28.957826 29.462620 24.432131 0.145989 H 30.313232 24.478799 21.391330 0.148381 H 29.178746 25.179304 20.570716 0.159689 H 28.888349 24.647216 22.018117 0.136012 H 31.489863 25.195688 16.273823 0.116522 H 32.505572 24.983978 20.694060 0.112462 H 32.761603 23.049321 19.382589 0.125462 H 30.999066 27.015396 17.630604 0.120935 H 26.471387 23.309288 23.989100 0.101169 H 11.830120 13.594833 0.161102 0.120472 H 11.755142 13.926319 2.456806 0.112933 H 12.887042 15.719114 3.408315 0.124284 H 14.085007 17.180424 2.064120 0.099660 H 42.979549 26.187323 3.138972 0.113043 H 41.141215 25.383356 4.274238 0.125053 H 42.694420 26.809255 7.710243 0.122974 H 44.461524 27.667975 6.459185 0.105331 H 40.376319 23.217683 9.303643 0.120996 H 41.888223 24.424908 8.065171 0.102615 H 39.811119 28.041022 5.439711 0.154952 H 24.943407 1.699033 4.810406 0.145076 H 39.377656 27.107417 4.256618 0.145989 H 35.546729 25.297178 8.495615 0.148381 H 35.658003 24.103458 7.488727 0.159689 H 35.052101 25.473161 7.020525 0.136012 H 36.718481 20.660193 10.778733 0.116522 H 36.989335 25.172470 10.353323 0.112462 H 35.379977 24.270165 11.810793 0.125462 H 38.119093 21.556535 9.157644 0.120935 H 32.765245 26.863192 4.933750 0.101169 H 17.476702 1.523056 4.128240 0.120472 H 17.738373 3.636937 3.206937 0.112933 H 19.849317 4.602794 3.098697 0.124284 H 21.694557 3.452295 3.904207 0.099660 H 42.802280 11.231354 24.180409 0.113043 H 41.253431 11.912736 22.614698 0.125053 H 43.227853 15.408212 22.247184 0.122974 H 44.793293 14.589292 23.765067 0.105331 H 38.976058 16.784655 21.330916 0.120996 H 40.736788 15.857659 22.478768 0.102615 H 43.021474 12.275974 19.981687 0.154952 H 12.802930 11.261298 18.906834 0.145076 H 41.992778 11.162964 20.384442 0.145989 H 38.644868 14.381888 16.596027 0.148381 H 37.630729 13.624328 17.517329 0.159689 H 38.577962 12.817983 16.560786 0.136012 H 35.040119 17.530673 18.871593 0.116522 H 39.186493 16.565509 17.293297 0.112462 H 37.653572 17.630539 15.863516 0.125462 H 36.473258 16.253015 20.178030 0.120935 H 38.782628 10.003749 14.675389 0.101169 H 9.267040 8.563472 12.868025 0.120472 H 11.270499 7.462690 12.467787 0.112933 H 13.087079 7.810131 13.874913 0.124284 H 12.896167 9.250407 15.682276 0.099660 H 27.207964 1.458864 1.266161 0.113043 H 27.301257 3.473021 2.383807 0.125053 H 23.290682 3.766524 2.099361 0.122974 H 23.312530 1.773813 0.893613 0.105331 H 23.987342 6.012497 6.008602 0.120996 H 24.017190 4.301907 4.475616 0.102615 H 26.177235 5.534997 0.221515 0.154952 H 40.757090 14.808701 25.056401 0.145076 H 27.635280 5.281161 0.740062 0.145989 H 26.279874 10.264982 3.780863 0.148381 H 27.414360 9.564477 4.601477 0.159689 H 27.704757 10.096565 3.154076 0.136012 H 25.103243 9.548093 8.898370 0.116522 H 24.087534 9.759803 4.478133 0.112462 H 23.831503 11.694460 5.789604 0.125462 H 25.594040 7.728385 7.541589 0.120935 H 30.121719 11.434493 1.183093 0.101169 H 44.762986 21.148948 25.011091 0.120472 H 44.837964 20.817462 22.715387 0.112933 H 43.706064 19.024667 21.763878 0.124284 H 42.508099 17.563357 23.108073 0.099660 H 13.613557 8.556458 22.033221 0.113043 H 15.451891 9.360425 20.897955 0.125053 H 13.898686 7.934526 17.461950 0.122974 H 12.131582 7.075806 18.713008 0.105331 H 16.216787 11.526098 15.868550 0.120996 H 14.704883 10.318873 17.107022 0.102615 H 16.781987 6.702759 19.732482 0.154952 H 31.649699 33.044748 20.361787 0.145076 H 17.215450 7.636364 20.915575 0.145989 H 21.046377 9.446603 16.676578 0.148381 H 20.935103 10.640323 17.683466 0.159689 H 21.541005 9.270620 18.151668 0.136012 H 19.874625 14.083588 14.393460 0.116522 H 19.603771 9.571311 14.818870 0.112462 H 21.213129 10.473616 13.361400 0.125462 H 18.474013 13.187246 16.014549 0.120935 H 23.827861 7.880589 20.238443 0.101169 H 39.116404 33.220725 21.043953 0.120472 H 38.854733 31.106844 21.965256 0.112933 H 36.743789 30.140987 22.073496 0.124284 H 34.898549 31.291486 21.267986 0.099660 H 13.790826 23.512427 0.991784 0.113043 H 15.339675 22.831045 2.557495 0.125053 H 13.365253 19.335569 2.925009 0.122974 H 11.799813 20.154489 1.407126 0.105331 H 17.617048 17.959126 3.841277 0.120996 H 15.856318 18.886122 2.693425 0.102615 H 13.571632 22.467807 5.190506 0.154952 H 43.790176 23.482483 6.265359 0.145076 H 14.600328 23.580817 4.787751 0.145989 H 17.948238 20.361893 8.576166 0.148381 H 18.962377 21.119453 7.654864 0.159689 H 18.015144 21.925798 8.611407 0.136012 H 21.552987 17.213108 6.300600 0.116522 H 17.406613 18.178272 7.878896 0.112462 H 18.939534 17.113242 9.308677 0.125462 H 20.119848 18.490766 4.994163 0.120935 H 17.810478 24.740032 10.496804 0.101169 H 47.326066 26.180309 12.304168 0.120472 H 45.322607 27.281091 12.704406 0.112933 H 43.506027 26.933650 11.297280 0.124284 H 43.696939 25.493374 9.489917 0.099660 H 28.466807 14.483642 13.852258 0.113043 H 30.305141 13.655354 14.969903 0.125053 H 28.751936 9.946121 14.685457 0.122974 H 26.984832 10.867380 13.479709 0.105331 H 31.070037 9.550978 18.594699 0.120996 H 29.558133 10.351700 17.061712 0.102615 H 31.635237 11.719892 12.807612 0.154952 H 33.059646 12.271566 12.470304 0.145076 H 32.068700 13.134967 13.326159 0.145989 H 35.899627 9.670924 16.366960 0.148381 H 35.788353 10.999602 17.187573 0.159689 H 36.394255 11.017772 15.740172 0.136012 H 34.727875 8.946088 21.484467 0.116522 H 34.457021 7.944527 17.064230 0.112462 H 36.066379 6.840708 18.375701 0.125462 H 33.327263 10.207240 20.127686 0.120935 H 38.681111 12.567624 13.769190 0.101169 H 40.526351 12.974606 12.424994 0.120472 H 10.558180 13.191477 10.129290 0.112933 H 38.153736 12.993417 9.177782 0.124284 H 36.308496 12.586435 10.521977 0.099660 H 28.644076 17.386454 9.447124 0.113043 H 30.192925 18.661955 8.311858 0.125053 H 28.218503 17.922164 4.875854 0.122974 H 26.653063 16.734960 6.126912 0.105331 H 32.470298 18.363999 3.282454 0.120996 H 30.709568 17.562080 4.520926 0.102615 H 28.424882 21.050755 7.146386 0.154952 H 28.936926 22.388233 7.775690 0.145076 H 29.453578 21.014802 8.329479 0.145989 H 32.801488 23.611813 4.090481 0.148381 H 33.815627 22.972382 5.097369 0.159689 H 32.868394 24.132534 5.565572 0.136012 H 36.406237 20.468499 1.807363 0.116522 H 32.259863 22.268940 2.232774 0.112462 H 33.792784 23.295751 0.775304 0.125462 H 34.973098 19.625138 3.428453 0.120935 H 32.663728 26.800869 7.652347 0.101169 H 32.472816 28.966997 8.457857 0.120472 H 17.026054 3.199628 9.379159 0.112933 H 28.652777 28.244925 9.487400 0.124284 H 28.843689 26.078797 8.681889 0.099660 H 25.798017 19.029543 13.577881 0.113043 H 25.891310 20.719073 15.143591 0.125053 H 21.880735 20.540225 15.511105 0.122974 H 21.902583 18.773659 13.993222 0.105331 H 22.577395 24.954635 16.427373 0.120996 H 22.607243 22.965012 15.279521 0.102615 H 24.767288 19.306807 17.776603 0.154952 H 25.903840 19.304242 18.851455 0.145076 H 26.225333 19.720464 17.373848 0.145989 H 24.869927 24.162631 21.162263 0.148381 H 26.004413 24.724160 20.240960 0.159689 H 26.294810 23.514568 21.197504 0.136012 H 23.693296 28.802092 18.886696 0.116522 H 22.677587 24.667809 20.464993 0.112462 H 22.421556 26.516750 21.894773 0.125462 H 24.184093 26.945909 17.580260 0.120935 H 28.711772 22.058512 23.082901 0.101169 H 29.909736 21.236488 24.890264 0.120472 H 16.541411 10.698621 0.118309 0.112933 H 28.852814 17.489070 23.883377 0.124284 H 27.654849 18.311094 22.076013 0.099660 Pd 20.855850 22.718869 11.749373 0.171417 Pd 25.705861 10.342622 17.927636 0.171417 Pd 29.697500 13.755754 4.242521 0.171417 Pd 28.287553 25.688861 24.335469 0.171417 Pd 35.709100 27.361404 5.341539 0.171417 Pd 40.559111 11.138871 16.828618 0.171417 Pd 28.305553 9.054920 0.836724 0.171417 Pd 20.884006 7.382377 19.830654 0.171417 Pd 16.033995 23.604910 8.343575 0.171417 Pd 35.737256 12.024912 13.422820 0.171417 Pd 30.887245 24.401159 7.244557 0.171417 Pd 26.895606 20.988027 20.929672 0.171417 C 30.161827 21.396724 12.508063 0.616964 C 28.054792 21.175532 11.178971 -0.091300 C 26.966754 21.658346 10.494287 -0.155682 C 26.914625 23.034277 10.255151 0.108535 C 27.875337 23.884876 10.667975 -0.171560 C 28.941649 23.310303 11.387900 -0.089163 C 29.055965 21.992611 11.667311 -0.044231 C 25.792500 23.631122 9.449641 -0.002673 C 25.218692 24.854568 7.388039 -0.150451 C 26.133954 24.298510 8.301789 -0.161043 C 23.434735 24.166052 8.802716 0.048883 C 20.159170 27.639122 4.019999 0.583220 C 23.869991 24.898322 7.675002 -0.006560 C 22.341613 23.268816 10.655389 0.009321 C 24.429292 23.638614 9.739121 0.035727 C 24.223136 22.499870 12.034825 -0.354460 C 20.855928 24.129404 8.860612 -0.365029 C 22.850841 25.574800 6.708389 0.095672 C 21.886877 25.956882 4.601477 -0.124498 C 22.044901 26.566370 7.211833 -0.150395 C 21.086181 27.256239 6.431495 -0.088562 C 21.038784 26.924398 5.152748 -0.022176 C 22.762202 25.232230 5.396918 -0.140473 C 18.019252 22.090634 12.321788 0.050021 C 16.910976 21.846114 13.127299 -0.114693 C 17.071049 21.720065 14.504218 -0.041216 C 18.333739 21.835062 15.073109 -0.124964 C 19.438690 22.081188 14.266844 0.052719 C 30.192727 18.501343 16.434925 0.616964 C 28.051539 17.225119 16.638820 -0.091300 C 27.113123 16.481219 17.310917 -0.155682 C 27.269163 16.343575 18.692871 0.108535 C 28.290048 16.902841 19.372520 -0.171560 C 29.223003 17.625150 18.602251 -0.089163 C 29.145413 17.792718 17.263090 -0.044232 C 26.244616 15.605158 19.510967 -0.002672 C 24.577922 15.807496 21.315813 -0.150451 C 25.611905 16.309148 20.502751 -0.161043 C 24.778075 13.705401 20.220823 0.048883 C 20.207959 12.351408 25.011091 0.583220 C 24.222902 14.475231 21.267986 -0.006560 C 25.604011 12.060438 18.791042 0.009321 C 25.875090 14.263987 19.427899 0.035727 C 27.410723 13.253512 17.630604 -0.354462 C 23.649946 11.386033 20.167961 -0.365029 C 23.130568 13.886691 22.211943 0.095672 C 21.015169 13.879215 23.231417 -0.124498 C 23.467931 12.811711 22.997316 -0.150395 C 22.564506 12.195070 23.895963 -0.088562 C 21.367300 12.749469 23.979031 -0.022176 C 21.883990 14.419898 22.295011 -0.140473 C 24.732700 7.655525 17.152332 0.050021 C 24.845790 6.355319 16.669026 -0.114693 C 26.049960 5.923739 16.120272 -0.041216 C 27.135381 6.788892 16.052307 -0.124964 C 27.020593 8.086232 16.537376 0.052719 C 32.729786 17.248504 12.460236 0.616964 C 31.579027 15.431364 11.184005 -0.091300 C 31.517196 14.410404 10.267738 -0.155682 C 32.720586 13.974698 9.706398 0.108535 C 33.913862 14.513959 10.026084 -0.171560 C 33.884035 15.575307 10.952421 -0.089163 C 32.760721 16.058350 11.528864 -0.044231 C 32.745016 12.813378 8.749854 -0.002673 C 33.576349 10.522474 8.379823 -0.150451 C 33.494677 11.723425 9.109817 -0.161043 C 32.155061 11.468190 6.723493 0.048883 C 33.769839 5.523822 3.944483 0.583220 C 33.005028 10.414286 7.128765 -0.006560 C 30.860276 13.051461 5.605847 0.009321 C 32.134795 12.708664 7.501314 0.035727 C 31.026032 14.993385 7.101076 -0.354460 C 30.955374 10.811920 4.536029 -0.365029 C 33.147071 9.117264 6.275428 0.095672 C 33.051561 6.793532 5.950706 -0.124498 C 33.666582 9.231943 5.009266 -0.150395 C 33.847912 8.126825 4.143343 -0.088562 C 33.530545 6.945338 4.644270 -0.022176 C 32.801474 7.894737 6.756217 -0.140473 C 27.853607 13.600182 1.930707 0.050021 C 27.134022 14.092172 0.845786 -0.114693 C 27.094057 15.462805 0.606650 -0.041216 C 27.768019 16.337973 1.449918 -0.124964 C 28.487533 15.844116 2.531567 0.052719 C 31.319839 34.585743 25.094159 0.616964 C 30.169080 32.806902 23.765067 -0.091300 C 30.107249 31.618157 23.080384 -0.155682 C 31.310639 30.949011 22.841248 0.108535 C 32.503915 31.420794 23.254072 -0.171560 C 32.474088 32.631689 23.973997 -0.089163 C 31.350774 33.329935 24.253408 -0.044231 C 31.335069 29.678266 22.035738 -0.002673 C 32.166402 28.612921 19.974135 -0.150451 C 32.084730 29.680739 20.887886 -0.161043 C 30.745114 27.333664 21.388812 0.048883 C 32.359892 22.841000 16.606096 0.583220 C 31.595081 27.390423 20.261098 -0.006560 C 29.450329 26.764912 23.241486 0.009321 C 30.724848 28.459242 22.325218 0.035727 C 29.616085 28.790728 24.620922 -0.354460 C 29.545427 25.050610 21.446708 -0.365029 C 31.737124 26.175469 19.294486 0.095672 C 31.641614 25.142952 17.187573 -0.124498 C 32.256635 25.008053 19.797930 -0.150395 C 32.437965 23.840928 19.017592 -0.088562 C 32.120598 23.948832 17.738844 -0.022176 C 31.391527 26.251451 17.983015 -0.140473 C 26.443660 23.443637 24.907885 0.050021 C 12.280772 14.312845 0.541202 -0.114693 C 12.240807 14.512632 1.918121 -0.041216 C 12.914769 15.586589 2.487013 -0.124964 C 13.634283 16.460543 1.680747 0.052719 C 45.015077 27.670420 3.848828 0.616964 C 42.908042 26.338565 4.052723 -0.091300 C 41.820004 25.838379 4.724821 -0.155682 C 41.767875 26.039815 6.106774 0.108535 C 42.728587 26.697097 6.786423 -0.171560 C 43.794899 27.202183 6.016154 -0.089163 C 43.909215 27.057161 4.676993 -0.044231 C 40.645750 25.460342 6.924870 -0.002673 C 40.071942 23.882510 8.729717 -0.150451 C 40.987204 24.577543 7.916655 -0.161043 C 38.287985 25.012272 7.634726 0.048883 C 35.012420 21.549625 12.424994 0.583220 C 38.723241 24.168822 8.681889 -0.006560 C 37.194863 26.493204 6.204946 0.009321 C 39.282542 25.737749 6.841802 0.035727 C 39.076386 27.564421 5.044507 -0.354460 C 35.709178 25.055869 7.581865 -0.365029 C 37.704091 23.461075 9.625847 0.095672 C 36.740127 21.578061 10.645320 -0.124498 C 36.898151 24.248386 10.411219 -0.150395 C 35.939431 23.721813 11.309866 -0.088562 C 35.892034 22.403324 11.392935 -0.022176 C 37.615452 22.108148 9.708915 -0.140473 C 32.872502 27.709604 4.566236 0.050021 C 18.320923 1.908209 4.082930 -0.114693 C 18.480996 3.177328 3.534176 -0.041216 C 19.743686 3.753733 3.466211 -0.124964 C 20.848637 3.064276 3.951279 0.052719 C 45.045977 12.262298 25.046332 0.616964 C 42.904789 12.058438 23.770102 -0.091300 C 41.966373 12.465323 22.853834 -0.155682 C 42.122413 13.735614 22.292494 0.108535 C 43.143298 14.555676 22.612181 -0.171560 C 44.076253 14.048779 23.538518 -0.089163 C 43.998663 12.828474 24.114961 -0.044232 C 41.097866 14.282940 21.335951 -0.002672 C 39.431172 16.060998 20.965920 -0.150451 C 40.465155 15.444691 21.695913 -0.161043 C 39.631325 14.365598 19.309589 0.048883 C 35.061209 18.495618 16.530579 0.583220 C 39.076152 15.600484 19.714862 -0.006560 C 40.457261 12.494490 18.191944 0.009321 C 40.728340 13.786165 20.087410 0.035727 C 42.263973 11.763509 19.687172 -0.354462 C 38.503196 13.592769 17.122126 -0.365029 C 37.983818 16.314101 18.861524 0.095672 C 35.868419 17.280506 18.536803 -0.124498 C 38.321181 16.725476 17.595363 -0.150395 C 37.417756 17.387283 16.729439 -0.088562 C 36.220550 17.638940 17.230366 -0.022176 C 36.737240 16.559155 19.342313 -0.140473 C 39.585950 9.564990 14.516804 0.050021 C 9.992540 8.700660 13.431882 -0.114693 C 11.196710 8.044759 13.192746 -0.041216 C 12.282131 8.249715 14.036015 -0.124964 C 12.167343 9.114827 15.117664 0.052719 C 25.273267 0.158038 0.078034 0.616964 C 26.424026 1.936879 1.407126 -0.091300 C 26.485857 3.125624 2.091809 -0.155682 C 25.282467 3.794770 2.330945 0.108535 C 24.089191 3.322987 1.918121 -0.171560 C 24.119018 2.112092 1.198196 -0.089163 C 25.242332 1.413846 0.918785 -0.044231 C 25.258037 5.065515 3.136455 -0.002673 C 24.426704 6.130860 5.198058 -0.150451 C 24.508376 5.063042 4.284307 -0.161043 C 25.847992 7.410117 3.783381 0.048883 C 24.233214 11.902781 8.566097 0.583220 C 24.998025 7.353358 4.911095 -0.006560 C 27.142777 7.978869 1.930707 0.009321 C 25.868258 6.284539 2.846975 0.035727 C 26.977021 5.953053 0.551271 -0.354460 C 27.047679 9.693171 3.725485 -0.365029 C 24.855982 8.568312 5.877707 0.095672 C 24.951492 9.600829 7.984620 -0.124498 C 24.336471 9.735728 5.374263 -0.150395 C 24.155141 10.902853 6.154601 -0.088562 C 24.472508 10.794949 7.433349 -0.022176 C 25.201579 8.492330 7.189178 -0.140473 C 30.149446 11.300144 0.264308 0.050021 C 44.312334 20.430936 24.630991 -0.114693 C 44.352299 20.231149 23.254072 -0.041216 C 43.678337 19.157192 22.685180 -0.124964 C 42.958823 18.283238 23.491446 0.052719 C 11.578029 7.073361 21.323365 0.616964 C 13.685064 8.405216 21.119470 -0.091300 C 14.773102 8.905402 20.447372 -0.155682 C 14.825231 8.703966 19.065419 0.108535 C 13.864519 8.046684 18.385770 -0.171560 C 12.798207 7.541598 19.156039 -0.089163 C 12.683891 7.686620 20.495200 -0.044231 C 15.947356 9.283439 18.247323 -0.002673 C 16.521164 10.861271 16.442476 -0.150451 C 15.605902 10.166238 17.255538 -0.161043 C 18.305121 9.731509 17.537467 0.048883 C 21.580686 13.194156 12.747199 0.583220 C 17.869865 10.574959 16.490304 -0.006560 C 19.398243 8.250577 18.967247 0.009321 C 17.310564 9.006032 18.330391 0.035727 C 17.516720 7.179360 20.127686 -0.354460 C 20.883928 9.687912 17.590328 -0.365029 C 18.889015 11.282706 15.546346 0.095672 C 19.852979 13.165720 14.526873 -0.124498 C 19.694955 10.495395 14.760974 -0.150395 C 20.653675 11.021968 13.862327 -0.088562 C 20.701072 12.340457 13.779258 -0.022176 C 18.977654 12.635633 15.463278 -0.140473 C 23.720604 7.034177 20.605957 0.050021 C 38.272183 32.835572 21.089263 -0.114693 C 38.112110 31.566453 21.638017 -0.041216 C 36.849420 30.990048 21.705982 -0.124964 C 35.744469 31.679505 21.220914 0.052719 C 11.547129 22.481483 0.125861 0.616964 C 13.688317 22.685343 1.402091 -0.091300 C 14.626733 22.278458 2.318359 -0.155682 C 14.470693 21.008167 2.879699 0.108535 C 13.449808 20.188105 2.560012 -0.171560 C 12.516853 20.695002 1.633675 -0.089163 C 12.594443 21.915307 1.057232 -0.044231 C 15.495240 20.460841 3.836242 -0.002672 C 17.161934 18.682783 4.206273 -0.150451 C 16.127951 19.299090 3.476280 -0.161043 C 16.961781 20.378183 5.862604 0.048883 C 21.531897 16.248163 8.641614 0.583220 C 17.516954 19.143297 5.457331 -0.006560 C 16.135845 22.249291 6.980249 0.009321 C 15.864766 20.957616 5.084783 0.035727 C 14.329133 22.980272 5.485021 -0.354462 C 18.089910 21.151012 8.050067 -0.365029 C 18.609288 18.429680 6.310669 0.095672 C 20.724687 17.463275 6.635390 -0.124498 C 18.271925 18.018305 7.576830 -0.150395 C 19.175350 17.356498 8.442754 -0.088562 C 20.372556 17.104841 7.941827 -0.022176 C 19.855866 18.184626 5.829880 -0.140473 C 17.007156 25.178791 10.655389 0.050021 C 46.600566 26.043121 11.740311 -0.114693 C 45.396396 26.699022 11.979447 -0.041216 C 44.310975 26.494066 11.136178 -0.124964 C 44.425763 25.628954 10.054529 0.052719 C 26.431279 13.347057 12.664130 0.616964 C 28.538314 13.568249 13.993222 -0.091300 C 29.626352 13.085435 14.677906 -0.155682 C 29.678481 11.709504 14.917042 0.108535 C 28.717769 10.858905 14.504218 -0.171560 C 27.651457 11.433478 13.784293 -0.089163 C 27.537141 12.751170 13.504882 -0.044231 C 30.800606 11.112659 15.722552 -0.002673 C 31.374414 9.889213 17.784154 -0.150451 C 30.459152 10.445271 16.870404 -0.161043 C 33.158371 10.577729 16.369477 0.048883 C 36.433936 7.104659 21.152194 0.583220 C 32.723115 9.845459 17.497191 -0.006560 C 34.251493 11.474965 14.516804 0.009321 C 32.163814 11.105167 15.433072 0.035727 C 32.369970 12.243911 13.137368 -0.354460 C 35.737178 10.614377 16.311581 -0.365029 C 33.742265 9.168981 18.463804 0.095672 C 34.706229 8.786899 20.570716 -0.124498 C 34.548205 8.177411 17.960360 -0.150395 C 35.506925 7.487542 18.740698 -0.088562 C 35.554322 7.819383 20.019445 -0.022176 C 33.830904 9.511551 19.775275 -0.140473 C 38.573854 12.653147 12.850405 0.050021 C 39.682130 12.897667 12.044894 -0.114693 C 39.522057 13.023716 10.667975 -0.041216 C 38.259367 12.908719 10.099084 -0.124964 C 37.154416 12.662593 10.905349 0.052719 C 26.400379 16.242438 8.737268 0.616964 C 28.541567 17.518662 8.533373 -0.091300 C 29.479983 18.262562 7.861276 -0.155682 C 29.323943 18.400206 6.479322 0.108535 C 28.303058 17.840940 5.799673 -0.171560 C 27.370103 17.118631 6.569942 -0.089163 C 27.447693 16.951063 7.909103 -0.044231 C 30.348490 19.138623 5.661226 -0.002672 C 32.015184 18.936285 3.856380 -0.150451 C 30.981201 18.434633 4.669442 -0.161043 C 31.815031 21.038380 4.951370 0.048883 C 36.385147 22.392373 0.161102 0.583220 C 32.370204 20.268550 3.904207 -0.006560 C 30.989095 22.683343 6.381151 0.009321 C 30.718016 20.479794 5.744294 0.035727 C 29.182383 21.490269 7.541589 -0.354462 C 32.943160 23.357748 5.004232 -0.365029 C 33.462538 20.857090 2.960250 0.095672 C 35.577937 20.864566 1.940776 -0.124498 C 33.125175 21.932070 2.174877 -0.150395 C 34.028600 22.548711 1.276230 -0.088562 C 35.225806 21.994312 1.193162 -0.022176 C 34.709116 20.323883 2.877182 -0.140473 C 31.860406 27.088256 8.019861 0.050021 C 31.747316 28.388462 8.503167 -0.114693 C 30.543146 28.820042 9.051921 -0.041216 C 29.457725 27.954889 9.119886 -0.124964 C 29.572513 26.657549 8.634817 0.052719 C 23.863320 17.495277 12.711957 0.616964 C 25.014079 19.312417 13.988188 -0.091300 C 25.075910 20.333377 14.904455 -0.155682 C 23.872520 20.769083 15.465795 0.108535 C 22.679244 20.229822 15.146109 -0.171560 C 22.709071 19.168474 14.219772 -0.089163 C 23.832385 18.685431 13.643329 -0.044231 C 23.848090 21.930403 16.422339 -0.002673 C 23.016757 24.221307 16.792370 -0.150451 C 23.098429 23.020356 16.062376 -0.161043 C 24.438045 23.275591 18.448700 0.048883 C 22.823267 29.219959 21.227710 0.583220 C 23.588078 24.329495 18.043428 -0.006560 C 25.732830 21.692320 19.566346 0.009321 C 24.458311 22.035117 17.670879 0.035727 C 25.567074 19.750396 18.071117 -0.354460 C 25.637732 23.931861 20.636164 -0.365029 C 23.446035 25.626517 18.896765 0.095672 C 23.541545 27.950249 19.221487 -0.124498 C 22.926524 25.511838 20.162927 -0.150395 C 22.745194 26.616956 21.028850 -0.088562 C 23.062561 27.798443 20.527923 -0.022176 C 23.791632 26.849044 18.415976 -0.140473 C 28.739499 21.143599 23.241486 0.050021 C 29.459084 20.651609 24.326407 -0.114693 C 29.499049 19.280976 24.565543 -0.041216 C 28.825087 18.405808 23.722275 -0.124964 C 28.105573 18.899665 22.640626 0.052719 I 20.903079 20.410182 10.618134 -0.360784 I 21.029553 25.074921 12.817429 -0.407236 I 24.127258 11.196684 16.086290 -0.360783 I 27.344064 9.706066 19.833674 -0.407236 I 27.660112 13.019436 5.627747 -0.360784 I 31.877105 14.486737 3.043822 -0.407236 I 26.250165 26.775744 23.204231 -0.360784 I 17.023855 16.524411 0.231332 -0.407237 I 35.756329 25.567197 3.500193 -0.360784 I 22.439500 2.619695 7.247578 -0.407236 I 38.980508 9.655252 18.213844 -0.360783 I 12.490814 12.751727 15.629918 -0.407236 I 30.342941 7.968037 1.967962 -0.360784 I 39.569251 18.219370 24.940861 -0.407237 I 20.836777 9.176584 21.672000 -0.360784 I 34.153606 32.124086 17.924615 -0.407236 I 17.612598 25.088529 6.958349 -0.360783 I 44.102292 21.992054 9.542275 -0.407236 I 35.690027 14.333599 14.554059 -0.360784 I 35.563553 9.668860 12.354764 -0.407236 I 32.465848 23.547097 9.085903 -0.360783 I 29.249042 25.037715 5.338519 -0.407236 I 28.932994 21.724345 19.544446 -0.360784 I 24.716001 20.257044 22.128371 -0.407236 N 22.253084 23.885605 9.442090 0.034872 N 23.698768 23.109884 10.808940 0.046098 N 19.280315 22.208279 12.890680 -0.120392 N 24.707201 12.416269 19.755137 0.034872 N 26.304132 13.227053 18.592182 0.046098 N 25.818120 8.518854 17.086885 -0.120392 N 31.370233 11.786993 5.643606 0.034872 N 31.332712 13.596826 6.776354 0.046098 N 28.529195 14.474526 2.771458 -0.120392 N 29.960286 26.406846 22.028186 0.034872 N 29.922765 28.047070 23.395036 0.046098 N 13.675945 16.261799 0.304584 -0.120392 N 37.106334 25.532451 7.169041 0.034872 N 38.552018 26.589597 6.006085 0.046098 N 20.690262 1.796199 4.500788 -0.120392 N 39.560451 13.521461 18.229702 0.034872 N 41.157382 12.668985 19.362451 0.046098 N 10.964870 9.771770 15.357555 -0.120392 N 26.632820 8.336935 3.144007 0.034872 N 26.670341 6.696711 1.777157 0.046098 N 42.917161 18.481982 24.867609 -0.120392 N 19.486772 9.211330 18.003152 0.034872 N 18.041088 8.154184 19.166108 0.046098 N 35.902844 32.947582 20.671405 -0.120392 N 17.032655 21.222320 6.942491 0.034872 N 15.435724 22.074796 5.809742 0.046098 N 45.628236 24.972011 9.814638 -0.120392 N 34.340022 10.858176 15.730103 0.034872 N 32.894338 11.633897 14.363253 0.046098 N 37.312791 12.535502 12.281513 -0.120392 N 31.885905 22.327512 5.417056 0.034872 N 30.288974 21.516728 6.580011 0.046098 N 30.774986 26.224927 8.085308 -0.120392 N 25.222873 22.956788 19.528587 0.034872 N 25.260394 21.146955 18.395839 0.046098 N 28.063911 20.269255 22.400735 -0.120392 O 30.095343 20.139467 12.585593 -0.544022 O 30.951789 22.195384 12.921642 -0.510468 O 6.862870 0.935993 2.850751 -0.465940 O 5.782635 1.722693 4.710472 -0.546671 O 29.879042 18.585975 15.216087 -0.544022 O 31.122552 18.915341 17.064985 -0.510468 O 5.781367 4.762104 0.001259 -0.465940 O 7.086943 2.888187 0.169409 -0.546671 O 31.578546 17.480962 12.920383 -0.544022 O 33.799474 17.748367 12.657334 -0.510468 O 3.940373 4.483567 4.524702 -0.465940 O 4.153062 5.839701 2.691663 -0.546671 O 3.281993 0.351631 -0.000503 -0.544022 O 5.502921 0.184983 0.335545 -0.510468 O 32.236926 23.068251 15.436847 -0.465940 O 32.449615 21.748945 17.296569 -0.546671 O 1.798790 0.861759 2.629991 -0.544022 O 2.655236 1.821602 4.478888 -0.510468 O 35.159423 20.372368 12.587355 -0.465940 O 34.079188 22.384627 12.755505 -0.546671 O 1.582489 2.877343 0.334287 -0.544022 O 2.825999 4.736835 0.071237 -0.510468 O 34.077920 18.856718 17.110798 -0.465940 O 35.383496 18.432681 15.277759 -0.546671 O 32.685914 20.066618 14.538452 -1.021000 O 4.389361 2.694728 1.952355 -1.021000 O 39.867810 26.139004 0.000503 -0.544022 O 51.090185 34.558798 24.836648 -0.510468 O 24.356180 11.675530 9.735346 -0.465940 O 24.143491 12.994836 7.875624 -0.546671 O 41.351013 7.391387 22.542202 -0.544022 O 53.937870 32.922179 20.693305 -0.510468 O 21.433683 14.371413 12.584838 -0.465940 O 22.513918 12.359154 12.416688 -0.546671 O 25.304117 31.866438 24.837906 -0.544022 O 53.767107 30.006946 25.100956 -0.510468 O 22.515186 15.887063 8.061395 -0.465940 O 21.209610 16.311100 9.894434 -0.546671 O 26.497763 14.604314 12.586600 -0.544022 O 25.641317 12.548397 12.250551 -0.510468 O 36.286933 7.317153 22.321442 -0.465940 O 50.810471 33.021088 20.461721 -0.546671 O 26.714064 16.157806 9.956106 -0.544022 O 25.470554 15.828440 8.107208 -0.510468 O 37.368436 21.728531 -0.001259 -0.465940 O 49.506163 31.855594 25.002784 -0.546671 O 25.014560 17.262819 12.251810 -0.544022 O 22.793632 16.995414 12.514859 -0.510468 O 22.946233 30.260214 20.647491 -0.465940 O 52.440044 28.904080 22.480530 -0.546671 O 52.203745 32.049053 23.219838 -1.021000 O 23.907192 14.677163 10.633741 -1.021000 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 32.593880 21.938731 14.006060 0.922325 88.441548 0.17236344E+04 0.53927899E+05 16.495124 13.777614 0.166683 1.920933 0.998711 45.724274 125.238272 0.474028 0.412985 -1.130727 -0.027680 0.046032 -0.018962 0.056962 -0.007783 -0.003838 -0.050500 -0.187816 -0.110024 -0.077183 -0.050768 0.127951 20.900772 19.374603 -0.322736 -3.241556 17.083846 2.402867 26.243867 -0.000000 2 Zn 32.713252 19.949538 16.483255 0.922324 88.441654 0.17236372E+04 0.53928005E+05 16.495135 13.777623 0.166683 1.920933 0.998711 45.724316 125.238410 0.474028 0.412985 -1.130727 -0.015805 -0.023021 0.049652 0.056966 -0.013048 0.000217 -0.007059 0.004045 0.383056 -0.077180 -0.050765 0.127945 20.900785 22.694260 -4.865412 -0.373183 23.457837 0.977980 16.550258 -0.000000 3 Zn 34.313713 19.271209 13.821296 0.922325 88.441555 0.17236348E+04 0.53927912E+05 16.495125 13.777615 0.166683 1.920933 0.998711 45.724275 125.238273 0.474028 0.412985 -1.130727 0.028522 -0.032198 -0.037342 0.056962 -0.069488 -0.061816 0.017390 0.092103 -0.128695 -0.077183 -0.050768 0.127951 20.900772 17.292495 0.870828 0.486803 23.201520 -5.301156 22.208301 -0.000000 4 Zn 6.017160 1.765455 1.419963 0.922325 88.441550 0.17236347E+04 0.53927910E+05 16.495124 13.777615 0.166683 1.920933 0.998711 45.724274 125.238271 0.474028 0.412985 -1.130727 0.028522 -0.045515 -0.018962 0.056962 -0.080388 -0.046771 0.019431 0.098327 -0.110024 -0.077183 -0.050768 0.127951 20.900770 17.292491 0.733887 0.675823 19.165962 -3.978019 26.243858 -0.000000 5 Zn 4.297327 2.772089 3.897159 0.922324 88.441667 0.17236373E+04 0.53928010E+05 16.495136 13.777623 0.166683 1.920933 0.998711 45.724316 125.238410 0.474028 0.412985 -1.130727 -0.027682 -0.003676 0.049652 0.056966 -0.006071 -0.006196 0.003388 -0.023451 0.383056 -0.077180 -0.050765 0.127945 20.900788 19.374614 -3.180773 0.703232 26.777498 -0.775357 16.550251 -0.000000 6 Zn 4.416699 4.506262 1.235200 0.922325 88.441540 0.17236342E+04 0.53927892E+05 16.495123 13.777613 0.166683 1.920933 0.998711 45.724275 125.238274 0.474028 0.412985 -1.130727 -0.015805 0.040006 -0.037342 0.056962 -0.003859 -0.012466 -0.062993 -0.166546 -0.128695 -0.077183 -0.050768 0.127951 20.900770 22.694238 -1.870425 -4.506993 17.799766 2.833079 22.208306 -0.000000 7 Zn 31.149977 19.123672 13.855278 0.915577 85.363130 0.17780345E+04 0.56053717E+05 16.096395 13.979946 0.113566 1.902683 0.998696 46.041683 126.512968 0.471346 0.412194 -1.131471 -0.026408 -0.016212 -0.011746 0.033139 0.070672 0.051203 0.031435 0.071729 -0.112954 -0.060426 -0.060426 0.120852 19.452580 18.083562 -1.769092 -1.281716 19.879098 -0.786884 20.395078 0.000001 8 Zn 2.853424 1.751781 1.269182 0.915577 85.363142 0.17780342E+04 0.56053704E+05 16.096396 13.979944 0.113566 1.902683 0.998696 46.041683 126.512967 0.471346 0.412194 -1.131471 -0.026408 -0.016212 -0.011746 0.033139 0.070672 0.051203 0.031435 0.071729 -0.112954 -0.060426 -0.060426 0.120852 19.452584 18.083561 -1.769092 -1.281729 19.879100 -0.786875 20.395090 0.000001 9 Zn 50.575946 32.978326 23.752230 0.922325 88.441551 0.17236348E+04 0.53927911E+05 16.495125 13.777615 0.166683 1.920933 0.998711 45.724274 125.238272 0.474028 0.412985 -1.130727 -0.028522 0.045515 0.018962 0.056962 -0.080388 -0.046771 0.019431 0.098327 -0.110023 -0.077183 -0.050768 0.127951 20.900771 17.292491 0.733887 0.675824 19.165963 -3.978019 26.243859 -0.000000 10 Zn 52.295779 31.971692 21.275034 0.922324 88.441667 0.17236373E+04 0.53928010E+05 16.495136 13.777623 0.166683 1.920933 0.998711 45.724316 125.238410 0.474028 0.412985 -1.130727 0.027682 0.003676 -0.049652 0.056966 -0.006071 -0.006196 0.003388 -0.023451 0.383056 -0.077180 -0.050765 0.127945 20.900788 19.374614 -3.180773 0.703232 26.777498 -0.775357 16.550251 -0.000000 11 Zn 52.176407 30.237519 23.936993 0.922325 88.441539 0.17236342E+04 0.53927891E+05 16.495123 13.777613 0.166683 1.920933 0.998711 45.724275 125.238272 0.474028 0.412985 -1.130727 0.015805 -0.040006 0.037342 0.056962 -0.003859 -0.012466 -0.062993 -0.166546 -0.128695 -0.077183 -0.050768 0.127951 20.900770 22.694238 -1.870425 -4.506993 17.799766 2.833079 22.208305 -0.000000 12 Zn 23.999226 12.805050 11.166133 0.922325 88.441549 0.17236345E+04 0.53927900E+05 16.495124 13.777614 0.166683 1.920933 0.998711 45.724275 125.238272 0.474028 0.412985 -1.130727 0.027680 -0.046032 0.018962 0.056962 -0.007783 -0.003838 -0.050500 -0.187816 -0.110024 -0.077183 -0.050768 0.127951 20.900771 19.374603 -0.322736 -3.241555 17.083845 2.402867 26.243866 -0.000000 13 Zn 23.879854 14.794243 8.688938 0.922324 88.441654 0.17236371E+04 0.53928005E+05 16.495135 13.777623 0.166683 1.920933 0.998711 45.724316 125.238409 0.474028 0.412985 -1.130727 0.015805 0.023021 -0.049652 0.056966 -0.013048 0.000217 -0.007059 0.004045 0.383056 -0.077180 -0.050765 0.127945 20.900785 22.694260 -4.865412 -0.373183 23.457837 0.977980 16.550258 -0.000000 14 Zn 22.279393 15.472572 11.350897 0.922325 88.441555 0.17236348E+04 0.53927912E+05 16.495125 13.777615 0.166683 1.920933 0.998711 45.724275 125.238273 0.474028 0.412985 -1.130727 -0.028522 0.032198 0.037342 0.056962 -0.069488 -0.061816 0.017390 0.092103 -0.128695 -0.077183 -0.050768 0.127951 20.900772 17.292495 0.870828 0.486803 23.201520 -5.301156 22.208301 -0.000000 15 Zn 53.739682 32.992000 23.903011 0.915577 85.363141 0.17780342E+04 0.56053704E+05 16.096396 13.979944 0.113566 1.902683 0.998696 46.041683 126.512966 0.471346 0.412194 -1.131471 0.026408 0.016212 0.011746 0.033139 0.070672 0.051203 0.031435 0.071729 -0.112954 -0.060426 -0.060426 0.120852 19.452583 18.083561 -1.769092 -1.281729 19.879100 -0.786874 20.395090 0.000001 16 Zn 25.443129 15.620109 11.316915 0.915577 85.363129 0.17780345E+04 0.56053715E+05 16.096395 13.979945 0.113566 1.902683 0.998696 46.041683 126.512966 0.471346 0.412194 -1.131471 0.026408 0.016212 0.011746 0.033139 0.070672 0.051203 0.031435 0.071729 -0.112954 -0.060426 -0.060426 0.120852 19.452579 18.083562 -1.769092 -1.281716 19.879098 -0.786884 20.395078 0.000001 17 H 28.126299 20.260139 11.319935 0.113043 1.033398 0.73731654E+01 0.70350167E+02 1.635586 1.546859 -0.895308 2.451673 0.999131 3.315744 8.912173 0.527492 1.216967 -0.723737 0.002448 -0.039000 0.005069 0.039404 0.004646 0.004766 -0.001070 -0.018130 -0.033939 -0.013868 -0.001975 0.015843 1.694772 1.484095 -0.143764 0.076445 2.150195 -0.169962 1.450025 0.000000 18 H 26.287965 21.088427 10.202290 0.125053 1.072244 0.78819373E+01 0.76155058E+02 1.663082 1.593331 -0.790833 2.508861 0.999753 3.195112 8.526457 0.524844 1.207842 -0.728095 -0.025775 -0.025291 -0.010045 0.037481 0.004441 0.010400 -0.001509 -0.005999 -0.039773 -0.018595 0.005885 0.012710 1.690431 1.957557 0.252344 0.138163 1.665275 0.105680 1.448460 0.000000 19 H 27.841170 24.797660 10.486736 0.122974 1.145668 0.83200837E+01 0.81922396E+02 1.770936 1.660305 -0.909592 2.451813 0.998747 3.354091 9.195827 0.500670 1.242452 -0.719093 0.000146 0.035446 -0.004970 0.035793 0.000849 0.010204 -0.001508 -0.016661 -0.035956 -0.018540 0.004125 0.014415 1.823712 1.585147 0.051973 0.052932 2.334216 -0.285873 1.551774 0.000001 20 H 29.608274 23.876401 11.692484 0.105331 1.328254 0.10133743E+02 0.10469996E+03 1.945684 1.825701 -1.078988 2.364005 0.996760 3.571758 9.992786 0.480628 1.233448 -0.721247 0.027243 0.025291 0.013050 0.039397 0.006132 0.009883 0.003776 -0.017979 -0.027810 -0.017019 -0.000298 0.017316 2.010834 2.278908 0.404700 0.367146 1.980901 0.111648 1.772692 0.000000 21 H 25.523069 25.192803 6.577494 0.120996 1.348247 0.10285685E+02 0.10790007E+03 2.060799 1.912692 -1.197253 2.321546 0.994881 3.676730 10.761968 0.437753 1.333792 -0.699191 0.013148 0.009925 -0.034953 0.038640 -0.003155 -0.000640 -0.009909 0.014053 0.021466 -0.015550 0.003906 0.011644 2.119892 2.105246 0.062843 -0.210197 1.732858 -0.483663 2.521571 -0.000000 22 H 27.034973 24.392081 8.110481 0.102615 1.085764 0.75847417E+01 0.74875374E+02 1.860969 1.690444 -1.414600 2.199480 0.992336 3.994313 11.926310 0.439153 1.412836 -0.678676 0.031622 0.005942 -0.008741 0.033341 0.001589 0.001357 -0.007324 0.010832 -0.001540 -0.010784 0.004825 0.005958 2.028050 2.944693 0.040541 -0.141515 1.514239 -0.117508 1.625219 0.000000 23 H 24.957869 23.023889 12.364581 0.154952 1.022641 0.78059829E+01 0.75712570E+02 1.669469 1.628772 -0.727676 2.557145 0.999919 3.148095 8.591558 0.495498 1.274454 -0.713894 0.015645 0.014822 0.010206 0.023845 0.006231 0.009693 -0.002969 -0.005717 0.005215 -0.013948 0.004500 0.009447 1.689554 1.965018 0.290260 0.205141 1.492675 0.087310 1.610969 0.000001 24 H 23.533460 22.472215 12.701889 0.145076 1.077721 0.79394388E+01 0.79625099E+02 1.888919 1.755797 -1.578081 2.138688 0.991642 4.017213 12.263804 0.419427 1.456096 -0.670638 -0.009091 -0.000275 0.016821 0.019123 -0.003028 0.000367 -0.003967 -0.003648 0.032163 -0.009044 -0.002774 0.011818 1.978745 2.056203 0.000761 -0.546556 1.473428 -0.157110 2.406604 0.000000 25 H 24.524406 21.608814 11.846034 0.145989 1.009321 0.77872563E+01 0.76690166E+02 1.736094 1.687448 -1.072811 2.384391 0.996429 3.555142 10.295499 0.453569 1.371221 -0.689942 0.002607 -0.020435 -0.006184 0.021508 -0.005023 0.001790 0.003556 -0.016763 0.015989 -0.012839 0.003420 0.009419 1.768687 1.618019 -0.355822 -0.078383 2.164521 -0.025549 1.523521 0.000000 26 H 20.693479 25.072857 8.805233 0.148381 1.130441 0.88427900E+01 0.90017724E+02 1.884821 1.807542 -1.273420 2.291195 0.994669 3.681312 10.886465 0.434259 1.385539 -0.687230 -0.004983 0.022256 0.001539 0.022859 -0.000701 0.003737 0.003938 -0.010493 -0.025656 -0.010837 0.000493 0.010344 1.923479 1.720524 -0.201288 0.023470 2.454765 -0.300539 1.595149 -0.000000 27 H 20.804753 23.744179 7.984620 0.159689 1.068138 0.83790154E+01 0.83593552E+02 1.785150 1.740206 -0.924897 2.470013 0.998198 3.365754 9.640116 0.452988 1.355313 -0.695676 -0.001642 -0.011699 -0.021294 0.024351 -0.003521 -0.000660 0.009017 0.002428 0.006467 -0.009932 -0.000045 0.009976 1.804107 1.638181 0.099981 0.179894 1.546292 0.214618 2.227849 0.000000 28 H 20.198851 23.726009 9.432021 0.136012 1.112854 0.81953550E+01 0.82960122E+02 1.932579 1.784739 -1.612538 2.109945 0.992332 4.182666 12.886178 0.415137 1.457515 -0.669554 -0.017387 -0.006195 0.005776 0.019340 0.001532 0.000770 0.001813 0.018952 -0.021849 -0.008513 -0.004768 0.013282 2.011368 2.374929 0.337839 -0.400364 1.697646 -0.320146 1.961530 0.000000 29 H 21.865231 25.797693 3.687726 0.116522 1.130520 0.80030130E+01 0.77087353E+02 1.671364 1.562286 -0.922072 2.441663 0.998855 3.211121 8.365658 0.556004 1.143664 -0.743203 0.003428 -0.009535 -0.038872 0.040171 -0.010468 -0.002990 0.009711 -0.001203 0.037329 -0.017480 -0.001267 0.018747 1.746170 1.469710 -0.112040 0.231837 1.397391 -0.029140 2.371407 -0.000000 30 H 22.136085 26.799254 8.107963 0.112462 1.263135 0.96345602E+01 0.98140902E+02 1.887740 1.787641 -0.832371 2.484755 0.999206 3.375476 9.329510 0.483424 1.243827 -0.720855 0.001115 0.011002 0.036983 0.038601 -0.010908 0.002537 0.007140 -0.003845 0.026749 -0.017208 0.004404 0.012804 1.934641 1.638962 -0.063545 0.246831 1.680855 0.037822 2.484108 -0.000000 31 H 20.526727 27.903073 6.796492 0.125462 1.214522 0.88697149E+01 0.88090857E+02 1.801415 1.686411 -0.862921 2.477472 0.999262 3.243251 8.718049 0.512904 1.202399 -0.730369 -0.026604 0.026701 0.016320 0.041074 -0.012823 -0.000632 0.011064 -0.007111 0.016303 -0.017906 -0.000077 0.017983 1.853439 1.910307 -0.526750 -0.057759 1.997186 0.132704 1.652825 -0.000001 32 H 23.265843 24.536541 5.044507 0.120935 1.131858 0.82138858E+01 0.79496374E+02 1.670805 1.585341 -0.820527 2.494308 0.999564 3.134061 8.138045 0.551543 1.147435 -0.743883 0.017343 -0.028237 -0.015410 0.036546 -0.012635 0.002421 0.006425 -0.007647 0.023220 -0.018372 0.005556 0.012817 1.685763 1.730909 -0.425718 -0.045338 1.771390 0.137364 1.554989 0.000001 33 H 17.911995 22.176157 11.403003 0.101169 1.104318 0.78726392E+01 0.78269575E+02 1.867952 1.716440 -1.325059 2.250945 0.992855 3.900774 11.603312 0.439001 1.403357 -0.681340 -0.011449 0.001336 -0.045293 0.046737 0.003997 0.004057 -0.002027 0.015705 0.040936 -0.015929 0.001068 0.014861 1.967119 1.625869 -0.047717 0.196906 1.482516 -0.162791 2.792973 0.000000 34 H 16.066755 21.769175 12.747199 0.120472 1.376716 0.10332446E+02 0.10828536E+03 2.071394 1.903156 -1.128854 2.346628 0.996389 3.653495 10.615503 0.444593 1.314549 -0.703215 -0.035047 -0.004859 -0.010545 0.036920 0.005762 -0.007208 -0.003689 0.025673 0.013025 -0.016477 -0.000367 0.016845 2.162709 2.906040 0.079764 0.537716 1.581023 -0.036588 2.001065 -0.000001 35 H 46.034926 21.552304 15.042903 0.112933 1.091949 0.74669968E+01 0.70014226E+02 1.582416 1.470536 -0.720172 2.539543 0.999834 3.001021 7.476038 0.601491 1.086017 -0.760125 -0.032886 -0.007855 0.021680 0.040165 0.005207 -0.001089 -0.003416 0.032187 0.025860 -0.021566 0.008358 0.013207 1.637432 1.952535 0.154270 -0.450879 1.278738 -0.137653 1.681024 -0.000001 36 H 18.439370 21.750364 15.994411 0.124284 1.075795 0.74548209E+01 0.70071946E+02 1.583568 1.483892 -0.743009 2.532179 0.999834 3.003611 7.562100 0.588302 1.107640 -0.754225 0.002947 -0.002787 0.038395 0.038609 0.004211 0.001169 -0.003613 0.029820 0.037826 -0.022199 0.009079 0.013121 1.626904 1.399927 -0.002078 0.087927 1.255123 -0.108971 2.225664 0.000001 37 H 20.284610 22.157346 14.650216 0.099660 1.151990 0.79442010E+01 0.78906316E+02 1.903897 1.709147 -1.242769 2.287439 0.994185 3.829080 11.265957 0.447203 1.378923 -0.686538 0.038905 0.003382 0.026313 0.047090 0.002948 0.007390 -0.001508 0.021566 0.040079 -0.018069 0.000617 0.017452 2.051540 2.873869 0.023635 0.594870 1.454993 -0.004413 1.825758 0.000000 38 H 27.949030 17.357327 15.725069 0.113043 1.033398 0.73731642E+01 0.70350149E+02 1.635586 1.546859 -0.895308 2.451673 0.999131 3.315744 8.912171 0.527493 1.216966 -0.723737 -0.005432 0.005502 -0.038638 0.039404 0.005954 0.007430 -0.000485 0.006097 0.038484 -0.013868 -0.001975 0.015843 1.694771 1.453499 0.043378 -0.009898 1.447948 -0.174877 2.182866 0.000000 39 H 26.400181 16.081826 16.860335 0.125053 1.072244 0.78819386E+01 0.76155070E+02 1.663082 1.593331 -0.790833 2.508861 0.999753 3.195112 8.526456 0.524844 1.207842 -0.728095 -0.027202 -0.015100 -0.020902 0.037482 0.012930 0.005401 -0.001642 0.008999 0.024900 -0.018595 0.005885 0.012710 1.690431 1.788624 0.295634 0.222215 1.701010 0.107855 1.581657 0.000000 40 H 28.374603 16.821617 20.296339 0.122974 1.145668 0.83200767E+01 0.81922317E+02 1.770936 1.660305 -0.909592 2.451813 0.998747 3.354090 9.195826 0.500670 1.242453 -0.719093 0.005702 -0.002730 0.035230 0.035793 0.009104 0.004788 -0.005090 0.011364 0.037987 -0.018540 0.004125 0.014415 1.823712 1.538067 0.090382 0.016010 1.505538 0.028765 2.427531 0.000001 41 H 29.940043 18.008821 19.045281 0.105331 1.328253 0.10133729E+02 0.10469978E+03 1.945683 1.825700 -1.078988 2.364006 0.996760 3.571758 9.992787 0.480628 1.233448 -0.721247 0.030413 0.015116 0.019966 0.039397 0.006857 0.010001 -0.001994 0.017972 0.027498 -0.017019 -0.000298 0.017316 2.010832 2.328332 0.449874 0.257464 1.809579 0.172316 1.894586 0.000000 42 H 24.122808 16.379782 21.889739 0.120996 1.348249 0.10285699E+02 0.10790025E+03 2.060800 1.912693 -1.197253 2.321546 0.994881 3.676730 10.761968 0.437753 1.333792 -0.699191 -0.020911 0.025356 0.020320 0.038640 0.000628 -0.013076 0.003498 -0.004862 -0.009040 -0.015550 0.003906 0.011644 2.119893 2.002307 -0.127917 -0.499135 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28.802092 18.886696 0.116522 1.130520 0.80030132E+01 0.77087351E+02 1.671364 1.562285 -0.922072 2.441663 0.998855 3.211122 8.365659 0.556004 1.143664 -0.743203 0.006951 0.034641 -0.019115 0.040171 0.004866 -0.008611 -0.008820 -0.021551 0.021237 -0.017480 -0.001267 0.018747 1.746169 1.321774 0.063484 -0.059717 2.421439 -0.067324 1.495293 -0.000000 261 H 22.677587 24.667809 20.464993 0.112462 1.263136 0.96345619E+01 0.98140927E+02 1.887740 1.787641 -0.832372 2.484755 0.999206 3.375476 9.329511 0.483424 1.243827 -0.720855 -0.010316 -0.033901 0.015309 0.038601 0.004651 -0.009935 -0.002470 -0.019916 0.013013 -0.017208 0.004404 0.012804 1.934642 1.620989 0.121234 -0.097023 2.528077 -0.068889 1.654859 -0.000000 262 H 22.421556 26.516750 21.894773 0.125462 1.214522 0.88697118E+01 0.88090820E+02 1.801415 1.686411 -0.862921 2.477472 0.999262 3.243251 8.718049 0.512904 1.202399 -0.730369 -0.011772 -0.004352 0.039109 0.041074 0.005851 -0.012906 -0.004460 -0.013113 0.026464 -0.017906 -0.000077 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0.019072 0.024323 0.036920 -0.001938 0.015119 -0.004896 -0.006275 0.011769 -0.016477 -0.000367 0.016845 2.162708 1.916750 0.381483 0.487200 2.350029 0.568286 2.221345 -0.000001 266 H 16.541411 10.698621 0.118309 0.112933 1.091948 0.74669901E+01 0.70014142E+02 1.582415 1.470535 -0.720172 2.539543 0.999834 3.001020 7.476033 0.601492 1.086016 -0.760126 0.021887 -0.012572 0.031243 0.040165 0.001642 0.016366 -0.001796 -0.017829 0.004168 -0.021566 0.008358 0.013207 1.637431 1.541235 -0.197436 0.446738 1.480720 -0.271148 1.890339 -0.000001 267 H 28.852814 17.489070 23.883377 0.124284 1.075797 0.74548308E+01 0.70072058E+02 1.583569 1.483893 -0.743009 2.532179 0.999834 3.003612 7.562102 0.588302 1.107640 -0.754225 0.001152 -0.037696 0.008266 0.038609 0.001965 0.014636 -0.001842 -0.024591 -0.003523 -0.022199 0.009079 0.013121 1.626905 1.283100 -0.036705 0.072239 2.218424 -0.149809 1.379191 0.000001 268 H 27.654849 18.311094 22.076013 0.099660 1.151990 0.79442041E+01 0.78906355E+02 1.903897 1.709147 -1.242769 2.287439 0.994185 3.829080 11.265958 0.447203 1.378923 -0.686538 -0.020622 -0.035335 -0.023315 0.047090 0.005154 0.009301 0.001109 -0.026774 -0.016322 -0.018069 0.000617 0.017452 2.051541 1.764641 0.434800 0.474703 2.212706 0.647722 2.177276 0.000000 269 Pd 20.855850 22.718869 11.749373 0.171417 207.871777 0.42457404E+04 0.16221919E+06 29.381569 22.833982 1.145217 1.991412 0.997228 95.370104 265.549793 0.348110 0.460512 -1.128827 -0.063242 -0.016661 0.048542 0.081446 0.048262 -0.085041 0.071452 -0.134942 -0.092836 -0.156546 0.038813 0.117733 34.449374 44.984780 7.434134 -17.672687 25.238537 -2.704664 33.124806 -0.000001 270 Pd 25.705861 10.342622 17.927636 0.171417 207.871766 0.42457394E+04 0.16221914E+06 29.381565 22.833977 1.145218 1.991412 0.997228 95.370097 265.549758 0.348110 0.460512 -1.128828 0.007885 -0.074921 -0.030955 0.081446 -0.068862 0.114157 0.023206 -0.062235 0.088752 -0.156546 0.038813 0.117733 34.449372 21.987108 -2.806290 1.662823 53.755617 13.252167 27.605391 -0.000001 271 Pd 29.697500 13.755754 4.242521 0.171417 207.871799 0.42457402E+04 0.16221918E+06 29.381570 22.833980 1.145217 1.991412 0.997228 95.370104 265.549793 0.348110 0.460512 -1.128827 -0.043477 0.030905 -0.061548 0.081446 0.015889 -0.032530 -0.096754 0.192394 0.011617 -0.156546 0.038813 0.117733 34.449379 35.282443 -6.041274 14.985822 24.694749 -11.176202 43.370944 -0.000001 272 Pd 28.287553 25.688861 24.335469 0.171417 207.871791 0.42457404E+04 0.16221919E+06 29.381570 22.833981 1.145217 1.991412 0.997228 95.370105 265.549795 0.348110 0.460512 -1.128827 -0.043477 -0.048856 0.048542 0.081446 -0.025961 0.025232 -0.108169 0.157577 -0.092836 -0.156546 0.038813 0.117733 34.449379 35.282440 12.357822 -10.409421 34.940900 -14.535579 33.124797 -0.000001 273 Pd 35.709100 27.361404 5.341539 0.171417 207.871802 0.42457402E+04 0.16221918E+06 29.381570 22.833981 1.145217 1.991412 0.997228 95.370104 265.549793 0.348110 0.460512 -1.128827 -0.063242 0.040935 -0.030955 0.081446 -0.065773 0.072354 0.091297 -0.074413 0.088752 -0.156546 0.038813 0.117734 34.449378 44.984789 -14.477015 12.570059 30.757939 -4.514298 27.605406 -0.000001 274 Pd 40.559111 11.138871 16.828618 0.171417 207.871763 0.42457393E+04 0.16221914E+06 29.381564 22.833976 1.145218 1.991412 0.997228 95.370097 265.549759 0.348110 0.460512 -1.128828 0.007885 -0.052756 -0.061548 0.081446 0.087021 -0.101001 0.014776 -0.087946 0.011617 -0.156546 0.038813 0.117733 34.449370 21.987105 0.705767 -3.184669 37.990051 18.421183 43.370954 -0.000001 275 Pd 28.305553 9.054920 0.836724 0.171417 207.871792 0.42457404E+04 0.16221919E+06 29.381570 22.833981 1.145217 1.991412 0.997228 95.370105 265.549795 0.348110 0.460512 -1.128827 0.043477 0.048856 -0.048542 0.081446 -0.025961 0.025232 -0.108169 0.157577 -0.092836 -0.156546 0.038813 0.117733 34.449379 35.282440 12.357822 -10.409421 34.940900 -14.535578 33.124797 -0.000001 276 Pd 20.884006 7.382377 19.830654 0.171417 207.871803 0.42457402E+04 0.16221918E+06 29.381570 22.833981 1.145217 1.991412 0.997228 95.370104 265.549793 0.348110 0.460512 -1.128827 0.063242 -0.040935 0.030955 0.081446 -0.065773 0.072354 0.091297 -0.074413 0.088752 -0.156546 0.038813 0.117734 34.449378 44.984789 -14.477015 12.570059 30.757939 -4.514298 27.605406 -0.000001 277 Pd 16.033995 23.604910 8.343575 0.171417 207.871761 0.42457392E+04 0.16221913E+06 29.381564 22.833977 1.145218 1.991412 0.997228 95.370097 265.549761 0.348110 0.460512 -1.128827 -0.007885 0.052756 0.061548 0.081446 0.087021 -0.101001 0.014776 -0.087946 0.011617 -0.156546 0.038813 0.117733 34.449370 21.987106 0.705767 -3.184669 37.990052 18.421184 43.370954 -0.000001 278 Pd 35.737256 12.024912 13.422820 0.171417 207.871777 0.42457404E+04 0.16221919E+06 29.381569 22.833982 1.145217 1.991412 0.997228 95.370104 265.549793 0.348110 0.460512 -1.128827 0.063242 0.016661 -0.048542 0.081446 0.048262 -0.085041 0.071452 -0.134942 -0.092836 -0.156546 0.038813 0.117733 34.449374 44.984780 7.434134 -17.672687 25.238537 -2.704664 33.124805 -0.000001 279 Pd 30.887245 24.401159 7.244557 0.171417 207.871765 0.42457393E+04 0.16221914E+06 29.381565 22.833977 1.145218 1.991412 0.997228 95.370097 265.549759 0.348110 0.460512 -1.128827 -0.007885 0.074921 0.030955 0.081446 -0.068862 0.114157 0.023206 -0.062235 0.088752 -0.156546 0.038813 0.117733 34.449372 21.987108 -2.806290 1.662823 53.755617 13.252167 27.605391 -0.000001 280 Pd 26.895606 20.988027 20.929672 0.171417 207.871801 0.42457403E+04 0.16221918E+06 29.381570 22.833980 1.145217 1.991412 0.997228 95.370104 265.549793 0.348110 0.460512 -1.128827 0.043477 -0.030905 0.061548 0.081446 0.015889 -0.032530 -0.096754 0.192394 0.011617 -0.156546 0.038813 0.117733 34.449379 35.282443 -6.041274 14.985822 24.694748 -11.176202 43.370944 -0.000001 281 C 30.161827 21.396724 12.508063 0.616964 23.129685 0.23776617E+03 0.48567681E+04 7.503750 5.477551 0.037624 2.074306 0.999657 21.838399 60.520425 0.633658 0.473210 -1.020176 0.042188 -0.026533 0.028919 0.057621 0.006207 -0.083219 0.022266 0.017816 0.139106 -0.079429 -0.026768 0.106197 9.361637 10.615017 -1.030873 4.678833 9.600232 -1.732209 7.869662 0.000000 282 C 28.054792 21.175532 11.178971 -0.091300 32.306431 0.41672729E+03 0.97037994E+04 8.840901 6.841629 0.141103 2.019397 0.999619 28.833607 82.766205 0.624479 0.421210 -1.060100 -0.003521 0.028479 -0.010094 0.030419 0.001337 -0.017977 -0.007197 -0.044170 0.003364 -0.032406 0.007381 0.025025 10.677317 13.825918 -1.851680 4.927317 9.912488 -1.741433 8.293546 0.000001 283 C 26.966754 21.658346 10.494287 -0.155682 32.054138 0.42624394E+03 0.99622035E+04 8.726181 6.873141 0.355443 2.093372 0.999651 29.013643 82.909109 0.630558 0.415608 -1.065724 0.019260 -0.003735 0.008462 0.021366 0.018863 0.003114 0.005977 0.002071 -0.024321 -0.015591 -0.008615 0.024206 10.465079 13.232707 -2.773908 3.731843 10.759193 -2.374717 7.403338 0.000001 284 C 26.914625 23.034277 10.255151 0.108535 36.197674 0.40891123E+03 0.94435272E+04 9.701459 6.841721 -0.146821 1.972264 0.999368 26.227666 74.118588 0.617829 0.429272 -1.058808 -0.000060 -0.007188 -0.011887 0.013891 -0.017863 0.003887 -0.020137 0.044386 0.028326 -0.039798 0.009355 0.030443 13.403750 19.048988 -3.860958 6.679620 11.735943 -3.401426 9.426318 0.000000 285 C 27.875337 23.884876 10.667975 -0.171560 34.354796 0.43532571E+03 0.10275080E+05 9.278753 7.004980 0.098894 2.002271 0.999377 29.978153 87.382548 0.613910 0.422699 -1.056387 0.030207 -0.002594 0.012427 0.032766 -0.003612 0.009136 0.000021 -0.043833 -0.017286 -0.023905 -0.001206 0.025112 11.427465 15.418311 -1.053805 5.316323 10.235667 -2.201479 8.628416 0.000001 286 C 28.941649 23.310303 11.387900 -0.089163 33.574883 0.42373763E+03 0.99741712E+04 9.239837 6.994981 -0.168728 1.916545 0.999542 29.825849 87.961943 0.600923 0.433019 -1.045842 -0.030160 -0.006346 -0.020887 0.037231 0.022124 0.002307 0.023854 -0.004229 0.014153 -0.031627 -0.002482 0.034110 11.185149 13.221884 -2.310757 5.119093 11.353098 -2.994062 8.980466 0.000001 287 C 29.055965 21.992611 11.667311 -0.044231 38.155761 0.43329171E+03 0.10115658E+05 9.860335 6.919174 -0.043960 1.992374 0.999300 27.315084 76.694761 0.633188 0.414342 -1.072111 -0.024242 0.012211 -0.024074 0.036281 0.009931 -0.000308 0.009909 -0.005227 -0.016572 -0.013899 -0.002091 0.015990 13.036471 15.910042 -3.320580 7.509503 12.062332 -3.804322 11.137040 0.000000 288 C 25.792500 23.631122 9.449641 -0.002673 44.792001 0.43613867E+03 0.10205564E+05 10.932338 6.937281 -0.012244 1.995837 0.999296 27.412493 77.223662 0.632570 0.413795 -1.071755 0.016760 -0.008204 0.004225 0.019132 0.004320 0.014962 -0.005933 -0.021854 -0.009312 -0.022952 0.008430 0.014522 16.027115 26.466134 -4.670904 3.717267 8.929957 -4.815403 12.685254 0.000000 289 C 25.218692 24.854568 7.388039 -0.150451 40.773608 0.46061630E+03 0.11076511E+05 10.500132 7.248560 -0.134041 1.916710 0.999071 31.103770 92.872358 0.595452 0.427755 -1.048505 0.016121 -0.021958 0.018676 0.033028 0.001599 -0.004328 -0.013118 -0.000508 0.045089 -0.013356 -0.008457 0.021813 14.130575 21.774581 -4.030814 3.967853 8.107653 -4.438714 12.509492 0.000000 290 C 26.133954 24.298510 8.301789 -0.161043 42.034603 0.48873154E+03 0.11929421E+05 10.792665 7.518318 -0.215545 1.886950 0.998973 31.541928 94.924007 0.578568 0.433713 -1.044759 -0.034566 0.007356 -0.017873 0.039602 0.004543 -0.004503 0.008465 0.020886 -0.023535 -0.016976 0.001303 0.015674 14.424792 20.031451 -3.217844 3.548449 9.068330 -5.628043 14.174594 0.000000 291 C 23.434735 24.166052 8.802716 0.048883 41.692189 0.43220721E+03 0.10124966E+05 10.569534 7.018840 0.174341 2.056236 0.999730 27.391739 78.068394 0.611695 0.427435 -1.059503 -0.053067 0.002425 -0.003882 0.053264 -0.010809 0.005923 -0.006938 0.095631 -0.073252 -0.039476 -0.022272 0.061747 14.103666 16.559567 -0.102308 -0.719310 9.143270 -7.034850 16.608162 0.000000 292 C 20.159170 27.639122 4.019999 0.583220 25.929115 0.26423357E+03 0.55197295E+04 8.072061 5.739411 0.123963 2.090347 0.999580 22.419089 62.018917 0.627189 0.467496 -1.027356 -0.051516 0.017416 -0.046507 0.071555 0.083871 -0.032153 0.019377 -0.068001 -0.162715 -0.096588 -0.021054 0.117642 11.058482 10.156493 -4.033338 3.904695 7.427052 -3.074719 15.591902 -0.000000 293 C 23.869991 24.898322 7.675002 -0.006560 47.780459 0.46325712E+03 0.10977046E+05 11.395329 7.129971 0.004682 1.996803 0.999222 27.721947 77.940503 0.628142 0.411514 -1.075955 -0.001879 0.011437 -0.010176 0.015424 -0.023160 0.010257 -0.002644 0.017654 0.031135 -0.030316 0.004298 0.026018 17.554259 23.061897 -6.045547 6.771493 11.611112 -8.337457 17.989767 0.000000 294 C 22.341613 23.268816 10.655389 0.009321 45.330783 0.56317982E+03 0.14122698E+05 11.145418 8.042580 0.142882 2.007364 0.999081 30.347153 90.047188 0.567101 0.430700 -1.055470 0.042459 0.024643 -0.031478 0.058317 -0.023499 0.052621 0.040204 -0.083964 -0.015573 -0.091285 0.023951 0.067334 13.955752 19.394338 0.022491 -1.261168 7.837379 -4.342464 14.635538 -0.000000 295 C 24.429292 23.638614 9.739121 0.035727 44.500768 0.43689952E+03 0.10251685E+05 11.018382 7.024864 0.254971 2.078955 0.999759 27.464207 78.068403 0.616264 0.423570 -1.063038 -0.005320 -0.018526 0.036939 0.041665 0.003309 -0.009828 -0.041479 -0.002257 0.089160 -0.039061 -0.017177 0.056238 15.611126 26.614670 -1.308141 -1.391073 7.447831 -3.946407 12.770876 0.000000 296 C 24.223136 22.499870 12.034825 -0.354460 27.537375 0.41282338E+03 0.96862429E+04 8.023054 6.746699 -0.266646 1.892503 0.996890 31.561233 93.946351 0.631343 0.413475 -1.054474 -0.037620 0.043859 -0.075570 0.095130 -0.008634 0.042806 -0.035535 -0.028388 0.173576 -0.059319 -0.027285 0.086604 9.234051 8.638397 -1.201058 1.254746 7.290184 -2.772392 11.773572 0.000000 297 C 20.855928 24.129404 8.860612 -0.365029 29.346627 0.44641522E+03 0.10702567E+05 8.425138 7.039784 -0.375963 1.845338 0.997408 32.732086 99.129167 0.613686 0.416304 -1.050585 0.087290 -0.021373 0.040336 0.098506 -0.016113 0.040099 0.009575 0.111003 -0.101033 -0.058102 -0.028901 0.087003 9.902700 13.664703 -0.795165 2.456164 7.174289 -1.676656 8.869109 -0.000001 298 C 22.850841 25.574800 6.708389 0.095672 38.040524 0.41327795E+03 0.95600811E+04 10.062380 6.871907 -0.161263 1.967054 0.999122 26.355915 74.296464 0.617936 0.428493 -1.060361 0.009088 -0.007067 0.003539 0.012044 -0.005173 0.004446 -0.028083 0.041479 -0.011056 -0.040418 0.013116 0.027302 15.353211 16.375452 -7.633123 8.798145 11.362111 -5.518755 18.322072 -0.000000 299 C 21.886877 25.956882 4.601477 -0.124498 35.954618 0.43806673E+03 0.10340294E+05 9.580055 7.051061 -0.000806 1.963535 0.999712 29.808404 86.459818 0.609696 0.425598 -1.056187 0.009701 -0.007234 0.028119 0.030612 0.003812 -0.009870 0.020128 0.000571 0.113601 -0.029858 -0.015468 0.045326 12.794479 13.077624 -6.237678 6.077264 10.276112 -3.974171 15.029702 -0.000000 300 C 22.044901 26.566370 7.211833 -0.150395 34.953443 0.43493488E+03 0.10260823E+05 9.406868 6.993750 0.119810 2.009583 0.999509 29.802665 86.774346 0.615632 0.421723 -1.057279 -0.030589 0.007629 -0.028162 0.042273 0.005739 -0.001191 0.012256 -0.009728 0.118535 -0.027924 -0.014221 0.042145 12.609044 13.303511 -6.458482 5.805050 10.954123 -3.913207 13.569499 -0.000001 301 C 21.086181 27.256239 6.431495 -0.088562 33.604951 0.39923385E+03 0.92378195E+04 9.221254 6.764708 -0.031048 1.970550 0.999593 28.969528 84.092124 0.615832 0.429835 -1.050116 0.004404 -0.025986 0.010794 0.028481 -0.004852 -0.004133 0.013162 -0.003247 -0.054931 -0.023530 0.004504 0.019026 12.158007 12.108329 -5.461160 5.597704 9.759556 -3.186116 14.606136 -0.000002 302 C 21.038784 26.924398 5.152748 -0.022176 39.561877 0.44590201E+03 0.10477807E+05 10.162573 7.025067 0.028041 2.010530 0.999369 27.512001 77.325363 0.628033 0.415043 -1.072393 -0.002406 -0.027600 0.047233 0.054758 -0.020173 -0.008563 0.000565 0.049159 -0.094057 -0.032541 -0.015789 0.048330 15.046235 14.695615 -6.917488 8.283027 11.039715 -5.109777 19.403376 -0.000001 303 C 22.762202 25.232230 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-3.286359 -3.237471 10.199964 3.863604 8.306157 0.000000 724 O 22.793632 16.995414 12.514859 -0.510468 33.503632 0.45493725E+03 0.10503954E+05 8.275891 6.601197 0.375441 2.200033 0.996910 26.163369 67.708344 0.738550 0.359191 -1.137244 -0.000631 0.021458 0.008554 0.023109 0.029372 0.031401 -0.039235 0.010312 0.007955 -0.067258 0.028411 0.038847 9.875056 9.930135 4.344606 2.482314 12.065078 3.906897 7.629954 -0.000000 725 O 22.946233 30.260214 20.647491 -0.465940 31.396369 0.38398056E+03 0.84805693E+04 7.849473 5.961102 0.515344 2.258772 0.998597 25.015662 62.901295 0.799126 0.347036 -1.149386 0.028765 -0.013389 -0.004148 0.031998 0.000501 0.011606 -0.031233 0.023607 -0.147709 -0.063428 0.024602 0.038826 10.212299 4.987333 -0.928570 -0.279444 19.494586 0.378896 6.154977 -0.000001 726 O 52.440044 28.904080 22.480530 -0.546671 34.249152 0.49495038E+03 0.11619732E+05 8.324532 6.788109 0.617261 2.257432 0.998037 26.965675 69.359612 0.747316 0.349114 -1.150436 0.035066 -0.040108 -0.006702 0.053696 0.003117 0.002187 -0.027798 0.050117 0.164381 -0.059452 -0.002148 0.061601 10.282654 5.533489 -1.037588 -1.476326 9.797305 4.470171 15.517168 -0.000001 727 O 52.203745 32.049053 23.219838 -1.021000 56.212304 0.12785364E+04 0.37928354E+05 11.080182 10.484341 -0.052499 1.904098 0.998112 37.392457 106.965691 0.640405 0.322404 -1.177404 0.014995 0.009207 0.006669 0.018817 -0.011339 -0.008215 -0.005044 -0.011508 0.018124 -0.019390 0.009695 0.009695 12.546046 12.398438 -0.190735 -0.138192 12.592037 -0.084839 12.647662 -0.000001 728 O 23.907192 14.677163 10.633741 -1.021000 56.212304 0.12785363E+04 0.37928350E+05 11.080182 10.484341 -0.052499 1.904098 0.998112 37.392457 106.965692 0.640405 0.322404 -1.177404 0.014996 0.009205 0.006669 0.018817 -0.011339 -0.008215 -0.005043 -0.011510 0.018124 -0.019390 0.009695 0.009695 12.546046 12.398441 -0.190738 -0.138189 12.592029 -0.084839 12.647668 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000007 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= 2699680 The rms potential error without charges in kcal/mol is= 4.38550 The rms potential error with partial charges in kcal/mol is= 1.18105 The RRMSE value at monopole order= 0.26931 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.18196 The RRMSE value at monopole order with cloud penetration is= 0.26952 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.54518 The RRMSE value at dipole order= 0.12431 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.54184 The RRMSE value at dipole order with cloud penetration= 0.12355 ****************************************************** 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.