360 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 16.654000 0.000000 0.000000 }, { -2.936225 16.945495 0.000000 }, { 0.000000 0.000000 20.426000 }] Co 8.197537 4.386002 6.860072 1.171003 Co 9.357931 7.573450 7.687121 0.898945 Co 6.648914 1.101627 7.299231 0.966290 Co 15.315350 4.086745 17.073072 1.171024 Co 14.154957 0.899297 17.900121 0.898971 Co 0.209974 7.371121 17.512231 0.966096 Co 5.520238 12.559493 13.565928 1.171079 Co 4.359844 9.372045 12.738879 0.899043 Co 7.068861 15.843868 13.126769 0.966393 Co -1.597575 12.858750 3.352928 1.170981 Co -0.437182 16.046198 2.525879 0.898936 Co 13.507801 9.574374 2.913769 0.966225 H 7.882842 3.755122 10.137424 0.121083 H 7.367788 2.806174 12.192279 0.124578 H 6.617572 6.463012 13.677250 0.121741 H 7.072571 7.393319 11.597883 0.125920 H 8.937524 5.549650 15.476780 0.119277 H 11.136870 5.178543 16.101816 0.116327 H 10.591945 1.230243 15.864874 0.114073 H 8.393774 1.594571 15.168348 0.122658 H 7.927074 4.066919 3.059815 0.121605 H 7.838927 4.200788 0.796614 0.125460 H 6.467217 0.477863 0.637291 0.116021 H 6.467593 0.379579 2.943387 0.115944 H 5.944043 5.102289 19.194312 0.125570 H 3.846172 5.983454 18.832772 0.120257 H 2.360640 2.350340 18.197523 0.121830 H 4.433232 1.442062 18.540680 0.118278 H 7.219184 9.584372 4.530487 0.119076 H 6.229084 10.377421 2.596145 0.122327 H 5.310064 6.627383 1.509481 0.119617 H 6.269402 5.829250 3.427483 0.118191 H 3.502885 11.367038 1.286838 0.132781 H 1.255430 11.689002 1.852638 0.122024 H 0.452391 7.884739 0.886488 0.119046 H 2.657330 7.567858 0.238984 0.122704 H 15.630045 4.717626 20.350424 0.121085 H -0.508900 5.666574 1.979279 0.124580 H 0.241315 2.009736 3.464250 0.121743 H -0.213684 1.079428 1.384883 0.125922 H 14.575364 2.923098 5.263780 0.119276 H 12.376017 3.294204 5.888816 0.116327 H 12.920942 7.242505 5.651874 0.114071 H 15.119114 6.878176 4.955348 0.122658 H 15.585813 4.405829 13.272815 0.121604 H 15.673960 4.271959 11.009614 0.125459 H 0.391671 7.994885 10.850291 0.116018 H 0.391295 8.093168 13.156387 0.115943 H 0.914845 3.370459 8.981312 0.125571 H 3.012716 2.489293 8.619772 0.120256 H 4.498247 6.122407 7.984523 0.121830 H 2.425655 7.030686 8.327680 0.118277 H 13.357479 15.833871 14.743487 0.119076 H -2.306421 15.040821 12.809145 0.122328 H 1.548824 1.845364 11.722481 0.119618 H 0.589485 2.643497 13.640483 0.118192 H 0.419778 14.051204 11.499838 0.132781 H 2.667233 13.729240 12.065638 0.122024 H 6.406496 0.588009 11.099488 0.119047 H 4.201557 0.904889 10.451984 0.122703 H 5.834933 13.190373 10.288576 0.121083 H 6.349987 14.139321 8.233721 0.124578 H 7.100203 10.482483 6.748750 0.121740 H 6.645204 9.552176 8.828117 0.125919 H 4.780251 11.395845 4.949220 0.119276 H 2.580905 11.766952 4.324184 0.116327 H 3.125830 15.715252 4.561126 0.114075 H 5.324001 15.350924 5.257652 0.122659 H 5.790701 12.878576 17.366185 0.121606 H 5.878848 12.744707 19.629386 0.125459 H 7.250558 16.467632 19.788709 0.116018 H 7.250182 16.565916 17.482613 0.115943 H 7.773732 11.843206 1.231688 0.125571 H 9.871603 10.962041 1.593228 0.120258 H 11.357135 14.595155 2.228477 0.121828 H 9.284543 15.503433 1.885320 0.118277 H 6.498591 7.361123 15.895513 0.119075 H 7.488691 6.568074 17.829855 0.122327 H 8.407711 10.318112 18.916519 0.119618 H 7.448373 11.116245 16.998517 0.118192 H 10.214890 5.578457 19.139162 0.132780 H 12.462345 5.256493 18.573362 0.122023 H 13.265384 9.060756 19.539512 0.119045 H 11.060445 9.377637 20.187016 0.122704 H -1.912270 12.227869 0.075576 0.121083 H 14.226675 11.278921 18.446721 0.124578 H 13.476460 14.935759 16.961750 0.121740 H -2.722541 15.866067 19.041117 0.125919 H -0.857589 14.022397 15.162220 0.119277 H 1.341758 13.651291 14.537184 0.116327 H 0.796833 9.702990 14.774126 0.114072 H -1.401339 10.067319 15.470652 0.122658 H -1.868038 12.539666 7.153185 0.121605 H -1.956185 12.673536 9.416386 0.125459 H 13.326104 8.950610 9.575709 0.116019 H 13.326480 8.852327 7.269613 0.115944 H 12.802930 13.575036 11.444688 0.125569 H 10.705059 14.456202 11.806228 0.120259 H 9.219528 10.823088 12.441477 0.121830 H 11.292120 9.914809 12.098320 0.118277 H 0.360296 1.111624 5.682513 0.119075 H 16.024196 1.904674 7.616855 0.122329 H 12.168951 15.100131 8.703519 0.119619 H 13.128290 14.301998 6.785517 0.118192 H 13.297997 2.894291 8.926162 0.132780 H 11.050542 3.216255 8.360362 0.122022 H 7.311279 16.357486 9.326512 0.119046 H 9.516218 16.040606 9.974016 0.122706 C 8.044109 6.303724 9.420471 0.612225 C 7.572993 5.668268 10.666457 -0.019258 C 7.636744 4.300767 10.850291 -0.078079 C 7.341289 3.728009 12.084022 -0.100254 C 7.010692 4.549865 13.144131 -0.052749 C 6.883068 5.920756 12.968467 -0.107308 C 7.161474 6.476568 11.724524 -0.083767 C 8.454244 3.590750 15.303159 -0.053347 C 9.267428 4.683735 15.554399 -0.097633 C 10.581392 4.453276 15.928195 -0.081114 C 11.086686 3.180669 16.052793 -0.015200 C 10.263706 2.096158 15.781128 -0.103169 C 8.941512 2.316449 15.380778 -0.092653 C 12.527412 2.929876 16.459271 0.618992 C 7.322720 2.172412 4.744960 0.634592 C 7.254246 2.192747 3.241606 -0.009919 C 7.627870 3.333179 2.571633 -0.086941 C 7.573220 3.417906 1.221475 -0.094848 C 7.125643 2.348646 0.475926 -0.059339 C 6.747514 1.214992 1.129558 -0.100504 C 6.776500 1.143821 2.512398 -0.093990 C 5.419816 3.158640 18.906306 -0.067580 C 5.230182 4.541393 18.992095 -0.082423 C 3.970635 5.063314 18.771494 -0.088032 C 2.904847 4.265181 18.469189 -0.015984 C 3.082631 2.902763 18.393613 -0.091294 C 4.321798 2.363897 18.601958 -0.094773 C 1.543923 4.881997 18.136245 0.629369 C 7.513168 7.089995 5.425146 0.620959 C 6.844251 7.615305 4.193458 -0.018740 C 6.835655 8.991280 3.927920 -0.091927 C 6.250784 9.464059 2.767723 -0.083867 C 5.697434 8.572726 1.854681 -0.062356 C 5.697511 7.217086 2.114091 -0.088548 C 6.265728 6.744307 3.262032 -0.081559 C 3.295084 9.423390 0.745549 -0.059915 C 2.892453 10.670578 1.211262 -0.098732 C 1.551150 10.856979 1.560546 -0.078360 C 0.662637 9.804663 1.472715 -0.016488 C 1.066741 8.577810 0.970235 -0.098103 C 2.382866 8.382936 0.592354 -0.101286 C -0.759096 9.984286 1.940470 0.613868 C 15.468779 2.169023 19.633471 0.612232 C 15.939895 2.804479 0.453457 -0.019261 C 15.876143 4.171981 0.637291 -0.078074 C -0.482401 4.744739 1.871022 -0.100247 C -0.151804 3.922882 2.931131 -0.052746 C -0.024180 2.551992 2.755467 -0.107311 C -0.302587 1.996179 1.511524 -0.083771 C 15.058644 4.881997 5.090159 -0.053345 C 14.245459 3.789013 5.341399 -0.097637 C 12.931496 4.019471 5.715195 -0.081114 C 12.426202 5.292078 5.839793 -0.015202 C 13.249181 6.376590 5.568128 -0.103166 C 14.571375 6.156298 5.167778 -0.092649 C 10.985475 5.542871 6.246271 0.618993 C -0.463833 6.300335 14.957960 0.634592 C -0.395359 6.280000 13.454606 -0.009919 C -0.768983 5.139569 12.784633 -0.086942 C -0.714332 5.054841 11.434475 -0.094853 C -0.266756 6.124102 10.688926 -0.059332 C 0.111374 7.257756 11.342558 -0.100494 C 0.082387 7.328927 12.725398 -0.093985 C 1.439072 5.314107 8.693306 -0.067578 C 1.628706 3.931355 8.779095 -0.082431 C 2.888252 3.409434 8.558494 -0.088038 C 3.954040 4.207566 8.256189 -0.015986 C 3.776257 5.569984 8.180613 -0.091290 C 2.537089 6.108851 8.388958 -0.094768 C 5.314965 3.590750 7.923245 0.629372 C 15.999719 1.382752 15.638146 0.620965 C 0.014636 0.857442 14.406458 -0.018746 C 13.741007 16.426963 14.140920 -0.091927 C -2.328121 15.954184 12.980723 -0.083866 C -1.774771 16.845517 12.067681 -0.062353 C 1.161377 1.255661 12.327091 -0.088545 C 0.593159 1.728440 13.475032 -0.081558 C 0.627579 15.994853 10.958549 -0.059917 C 1.030210 14.747664 11.424262 -0.098732 C 2.371512 14.561264 11.773546 -0.078355 C 3.260025 15.613579 11.685715 -0.016484 C 2.855921 16.840433 11.183235 -0.098105 C 4.476022 0.089811 10.805354 -0.101290 C 4.681758 15.433957 12.153470 0.613869 C 5.673666 10.641771 11.005529 0.612239 C 6.144782 11.277227 9.759543 -0.019256 C 6.081031 12.644728 9.575709 -0.078071 C 6.376486 13.217486 8.341978 -0.100253 C 6.707083 12.395630 7.281869 -0.052745 C 6.834707 11.024739 7.457533 -0.107313 C 6.556301 10.468927 8.701476 -0.083768 C 5.263531 13.354745 5.122841 -0.053349 C 4.450347 12.261760 4.871601 -0.097634 C 3.136383 12.492219 4.497805 -0.081120 C 2.631089 13.764826 4.373207 -0.015195 C 3.454069 14.849337 4.644872 -0.103171 C 4.776263 14.629046 5.045222 -0.092655 C 1.190363 14.015619 3.966729 0.618993 C 6.395055 14.773083 15.681040 0.634590 C 6.463529 14.752748 17.184394 -0.009914 C 6.089905 13.612316 17.854367 -0.086942 C 6.144555 13.527589 19.204525 -0.094852 C 6.592132 14.596849 19.950074 -0.059339 C 6.970261 15.730503 19.296442 -0.100502 C 6.941275 15.801674 17.913602 -0.093989 C 8.297959 13.786855 1.519694 -0.067574 C 8.487593 12.404102 1.433905 -0.082424 C 9.747140 11.882181 1.654506 -0.088033 C 10.812928 12.680314 1.956811 -0.015987 C 10.635144 14.042732 2.032387 -0.091294 C 9.395977 14.581598 1.824042 -0.094769 C 12.173852 12.063498 2.289755 0.629368 C 6.204607 9.855500 15.000854 0.620972 C 6.873524 9.330190 16.232542 -0.018744 C 6.882120 7.954215 16.498080 -0.091924 C 7.466991 7.481436 17.658277 -0.083868 C 8.020341 8.372769 18.571319 -0.062354 C 8.020264 9.728409 18.311909 -0.088547 C 7.452047 10.201188 17.163968 -0.081557 C 10.422691 7.522105 19.680451 -0.059912 C 10.825322 6.274917 19.214738 -0.098732 C 12.166625 6.088516 18.865454 -0.078358 C 13.055138 7.140832 18.953285 -0.016488 C 12.651034 8.367685 19.455765 -0.098104 C 11.334909 8.562559 19.833646 -0.101286 C 14.476871 6.961209 18.485530 0.613871 C -1.751004 14.776472 0.792529 0.612244 C -2.222120 14.141016 19.972543 -0.019265 C -2.158368 12.773514 19.788709 -0.078071 C 14.200176 12.200756 18.554978 -0.100250 C 13.869579 13.022613 17.494869 -0.052733 C 13.741955 14.393503 17.670533 -0.107310 C 14.020362 14.949316 18.914476 -0.083764 C -1.340869 12.063498 15.335841 -0.053353 C -0.527684 13.156482 15.084601 -0.097641 C 0.786279 12.926024 14.710805 -0.081118 C 1.291573 11.653417 14.586207 -0.015192 C 0.468594 10.568905 14.857872 -0.103166 C -0.853600 10.789197 15.258222 -0.092653 C 2.732300 11.402624 14.179729 0.618988 C 14.181608 10.645160 5.468040 0.634594 C 14.113134 10.665495 6.971394 -0.009920 C 14.486758 11.805926 7.641367 -0.086943 C 14.432107 11.890654 8.991525 -0.094850 C 13.984531 10.821393 9.737074 -0.059331 C 13.606401 9.687739 9.083442 -0.100497 C 13.635388 9.616568 7.700602 -0.093988 C 12.278703 11.631388 11.732694 -0.067580 C 12.089069 13.014140 11.646905 -0.082431 C 10.829523 13.536061 11.867506 -0.088035 C 9.763735 12.737929 12.169811 -0.015981 C 9.941518 11.375511 12.245387 -0.091291 C 11.180686 10.836644 12.037042 -0.094768 C 8.402810 13.354745 12.502755 0.629372 C -2.281944 15.562743 4.787854 0.620980 C 13.703139 16.088053 6.019542 -0.018753 C -0.023232 0.518532 6.285080 -0.091924 C 16.045896 0.991311 7.445277 -0.083871 C 15.492546 0.099978 8.358319 -0.062352 C 12.556398 15.689834 8.098909 -0.088543 C 13.124616 15.217055 6.950968 -0.081555 C 13.090196 0.950642 9.467451 -0.059918 C 12.687565 2.197831 9.001738 -0.098736 C 11.346263 2.384231 8.652454 -0.078358 C 10.457750 1.331916 8.740285 -0.016486 C 10.861854 0.105062 9.242765 -0.098102 C 9.241753 16.855684 9.620646 -0.101286 C 9.036017 1.511538 8.272530 0.613875 S 6.796679 3.882891 14.759419 0.962739 S 7.005226 2.475567 19.148558 0.966358 S 4.994779 9.163954 0.347242 0.954981 S 0.062209 4.589857 4.546419 0.962738 S -0.146338 5.997180 8.935558 0.966363 S -1.072116 16.254288 10.560242 0.954985 S 6.921096 13.062604 5.666581 0.962742 S 6.712549 14.469928 1.277442 0.966360 S 8.722996 7.781541 20.078758 0.954984 S 13.655566 12.355638 15.879581 0.962740 S 13.864113 10.948315 11.490442 0.966362 S 14.789891 0.691207 9.865758 0.954982 O 8.065467 7.535662 9.310171 -0.519197 O 8.547632 5.598792 8.489046 -0.613647 O 6.224481 4.887081 15.611592 -0.510276 O 6.155344 2.604523 14.629101 -0.525905 O 13.293360 3.911020 16.569571 -0.544277 O 12.823953 1.718273 16.657403 -0.576975 O 7.938281 3.089164 5.288291 -0.563501 O 6.730374 1.237021 5.335271 -0.566538 O 7.995061 3.453492 18.714301 -0.527590 O 6.988593 1.140432 18.638725 -0.521204 O 1.462714 6.129186 18.313952 -0.586324 O 0.669665 4.141479 17.711385 -0.563244 O 7.588991 5.854669 5.545659 -0.556023 O 7.968057 7.944048 6.250356 -0.553642 O 5.046680 8.118587 19.796879 -0.513596 O 5.577532 10.446898 0.051065 -0.518524 O -1.488606 8.965861 2.071196 -0.551863 O -1.148124 11.143358 2.179454 -0.594313 O 15.447421 0.937086 19.523171 -0.519198 O 14.965255 2.873956 18.702046 -0.613657 O 0.634406 3.585667 5.398592 -0.510283 O 0.703543 5.868225 4.416101 -0.525896 O 10.219528 4.561727 6.356571 -0.544290 O 10.688934 6.754474 6.444403 -0.576949 O 15.574606 5.383584 15.501291 -0.563507 O 0.128514 7.235726 15.548271 -0.566507 O 15.517826 5.019256 8.501301 -0.527603 O -0.129706 7.332316 8.425725 -0.521201 O 5.396174 2.343562 8.100952 -0.586350 O 6.189223 4.331269 7.498385 -0.563243 O 15.923897 2.618079 15.758659 -0.555988 O 15.544830 0.528699 16.463356 -0.553660 O 1.812208 0.354161 9.583879 -0.513604 O -1.654869 14.971345 10.264065 -0.518524 O 5.411269 16.452381 12.284196 -0.551895 O 5.070786 14.274885 12.392454 -0.594323 O 5.652308 9.409833 11.115829 -0.519206 O 5.170143 11.346703 11.936954 -0.613642 O 7.493294 12.058414 4.814408 -0.510281 O 7.562431 14.340972 5.796899 -0.525905 O 0.424415 13.034475 3.856429 -0.544275 O 0.893822 15.227222 3.768597 -0.577007 O 5.779494 13.856331 15.137709 -0.563507 O 6.987401 15.708474 15.090729 -0.566581 O 5.722714 13.492003 1.711699 -0.527593 O 6.729182 15.805063 1.787275 -0.521208 O 12.255061 10.816309 2.112048 -0.586351 O 13.048110 12.804016 2.714615 -0.563234 O 6.128784 11.090826 14.880341 -0.555974 O 5.749718 9.001447 14.175644 -0.553684 O 8.671095 8.826908 0.629121 -0.513599 O 8.140243 6.498597 20.374935 -0.518526 O 15.206381 7.979634 18.354804 -0.551837 O 14.865899 5.802137 18.246546 -0.594331 O -1.729646 16.008409 0.902829 -0.519217 O -1.247480 14.071539 1.723954 -0.613682 O 13.083369 13.359828 15.027408 -0.510281 O 13.014232 11.077270 16.009899 -0.525901 O 3.498247 12.383768 14.069429 -0.544266 O 3.028841 10.191021 13.981597 -0.576990 O -1.856831 11.561911 4.924709 -0.563526 O 13.589261 9.709769 4.877729 -0.566543 O -1.800051 11.926239 11.924699 -0.527597 O 13.847481 9.613179 12.000275 -0.521204 O 8.321601 14.601933 12.325048 -0.586416 O 7.528552 12.614226 12.927615 -0.563233 O -2.206122 14.327416 4.667341 -0.555954 O -1.827055 16.416796 3.962644 -0.553660 O 11.905567 16.591334 10.842121 -0.513593 O 15.372644 1.974150 10.161935 -0.518526 O 8.306506 0.493114 8.141804 -0.551877 O 8.646989 2.670610 8.033546 -0.594352 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Co 8.197537 4.386002 6.860072 1.171003 107.170846 0.17659716E+04 0.54660032E+05 17.806178 13.461043 0.649866 2.109352 0.998323 42.069382 108.471364 0.514298 0.384773 -1.170461 0.012970 -0.012706 0.005803 0.019061 -0.006433 0.028433 -0.004786 -0.040427 0.130395 -0.051009 -0.001822 0.052831 22.028146 21.536834 0.723725 0.116227 22.516365 -0.176694 22.031239 3.022664 2 Co 9.357931 7.573450 7.687121 0.898945 95.546373 0.22196840E+04 0.72832263E+05 15.985496 14.490434 0.513253 2.020808 0.999118 46.433524 123.751728 0.526224 0.354734 -1.193061 0.032179 0.070619 -0.027928 0.082477 -0.041421 -0.036323 -0.121094 -0.018722 -0.044623 -0.142428 0.018887 0.123541 17.236434 19.097693 -0.564565 -3.574409 13.806768 0.116134 18.804842 2.676901 3 Co 6.648914 1.101627 7.299231 0.966290 87.925265 0.19667016E+04 0.62543292E+05 15.053466 13.587241 0.519348 2.046199 0.998879 44.484861 116.321375 0.547153 0.352010 -1.196608 -0.060018 -0.072552 -0.001757 0.094176 0.045493 0.010731 0.043905 0.027312 -0.094276 -0.065490 -0.009950 0.075440 16.370866 17.342322 -3.101856 0.034844 13.581984 0.763365 18.188292 2.732799 4 Co 15.315350 4.086745 17.073072 1.171024 107.171257 0.17659891E+04 0.54660567E+05 17.805938 13.460898 0.650027 2.109404 0.998323 42.069151 108.469851 0.514314 0.384761 -1.170473 -0.012970 0.012714 0.005801 0.019066 -0.006450 -0.028445 0.004840 -0.040338 0.130154 -0.050946 -0.001841 0.052787 22.027802 21.536556 0.723755 -0.116215 22.515881 0.176655 22.030969 3.022673 5 Co 14.154957 0.899297 17.900121 0.898971 95.538699 0.22194518E+04 0.72822593E+05 15.984525 14.489569 0.513402 2.020870 0.999118 46.431955 123.744985 0.526246 0.354729 -1.193068 -0.032117 -0.070732 -0.027885 0.082535 -0.041236 0.036375 0.120862 -0.019409 -0.044810 -0.142097 0.018617 0.123479 17.235376 19.096537 -0.564582 3.574172 13.805942 -0.116108 18.803649 2.676873 6 Co 0.209974 7.371121 17.512231 0.966096 87.932008 0.19669201E+04 0.62552229E+05 15.054582 13.588324 0.518981 2.046083 0.998878 44.485670 116.326861 0.547109 0.352027 -1.196588 0.060026 0.072600 -0.001751 0.094217 0.045499 -0.010732 -0.043885 0.027026 -0.094346 -0.065431 -0.010002 0.075433 16.372009 17.343463 -3.101907 -0.034823 13.583053 -0.763414 18.189510 2.732729 7 Co 5.520238 12.559493 13.565928 1.171079 107.168901 0.17659383E+04 0.54658640E+05 17.805777 13.460772 0.650033 2.109411 0.998323 42.068516 108.468119 0.514313 0.384765 -1.170469 -0.012967 0.012718 -0.005801 0.019067 -0.006493 0.028473 -0.004928 -0.040228 0.129809 -0.050870 -0.001861 0.052731 22.027621 21.536395 0.723708 0.116208 22.515554 -0.176650 22.030914 3.022725 8 Co 4.359844 9.372045 12.738879 0.899043 95.525708 0.22190593E+04 0.72806356E+05 15.983063 14.488263 0.513486 2.020931 0.999117 46.428632 123.732513 0.526273 0.354728 -1.193071 -0.032080 -0.070839 0.027845 0.082599 -0.041071 -0.036446 -0.120641 -0.020046 -0.045189 -0.141816 0.018407 0.123408 17.233800 19.094799 -0.564602 -3.573878 13.804640 0.116116 18.801960 2.676910 9 Co 7.068861 15.843868 13.126769 0.966393 87.911759 0.19663066E+04 0.62527299E+05 15.051654 13.585622 0.519706 2.046334 0.998879 44.482054 116.309066 0.547203 0.351997 -1.196624 0.059960 0.072556 0.001778 0.094142 0.045377 0.010812 0.044003 0.026676 -0.094257 -0.065410 -0.009975 0.075385 16.368884 17.340251 -3.101566 0.034802 13.580299 0.763308 18.186102 2.732916 10 Co -1.597575 12.858750 3.352928 1.170981 107.174743 0.17660598E+04 0.54663220E+05 17.806146 13.461040 0.650263 2.109465 0.998323 42.070064 108.472146 0.514320 0.384754 -1.170480 0.012964 -0.012737 -0.005800 0.019077 -0.006482 -0.028448 0.004941 -0.040223 0.129773 -0.050847 -0.001862 0.052710 22.028070 21.536861 0.723829 -0.116204 22.516005 0.176589 22.031343 3.022633 11 Co -0.437182 16.046198 2.525879 0.898936 95.528927 0.22191594E+04 0.72810403E+05 15.983290 14.488484 0.513613 2.020957 0.999118 46.429983 123.736414 0.526275 0.354722 -1.193077 0.032020 0.070938 0.027801 0.082646 -0.040891 0.036443 0.120446 -0.020601 -0.045175 -0.141495 0.018134 0.123360 17.234024 19.095044 -0.564587 3.573935 13.804954 -0.116117 18.802075 2.676789 12 Co 13.507801 9.574374 2.913769 0.966225 87.923238 0.19666565E+04 0.62541504E+05 15.053294 13.587146 0.519313 2.046196 0.998879 44.484188 116.319302 0.547151 0.352013 -1.196605 -0.060017 -0.072560 0.001746 0.094181 0.045494 -0.010702 -0.043859 0.027148 -0.094316 -0.065432 -0.009973 0.075405 16.370623 17.342054 -3.101728 -0.034858 13.581818 -0.763343 18.187997 2.732811 13 H 7.882842 3.755122 10.137424 0.121083 0.953394 0.66317969E+01 0.62951390E+02 1.676775 1.562305 -1.068520 2.378338 0.996898 3.592689 10.327126 0.467520 1.380167 -0.686513 0.010478 -0.023761 -0.030515 0.040069 -0.000923 -0.004292 0.000767 -0.020179 -0.000377 -0.011645 0.001353 0.010291 1.737448 1.389491 -0.149882 -0.237480 1.721027 0.424071 2.101827 -0.000009 14 H 7.367788 2.806174 12.192279 0.124578 0.973213 0.68932586E+01 0.65625814E+02 1.662764 1.566118 -0.983727 2.422897 0.997983 3.441555 9.691855 0.482170 1.334307 -0.697012 0.000157 -0.040550 0.001463 0.040577 -0.002034 -0.002923 0.002271 -0.023747 0.002498 -0.013007 0.000808 0.012199 1.700973 1.298534 0.019569 0.003938 2.305814 -0.107122 1.498570 -0.000044 15 H 6.617572 6.463012 13.677250 0.121741 1.083873 0.75818778E+01 0.74019558E+02 1.781327 1.634900 -1.337046 2.245603 0.994567 3.704253 10.609921 0.474569 1.322016 -0.697692 -0.011829 0.026286 0.026920 0.039441 -0.001115 -0.004045 0.005150 -0.009044 0.010119 -0.007749 -0.001423 0.009173 1.864043 1.415566 -0.209016 -0.228838 1.903369 0.471969 2.273196 0.000046 16 H 7.072571 7.393319 11.597883 0.125920 1.058504 0.74008074E+01 0.71499916E+02 1.729133 1.598777 -1.232001 2.303533 0.995209 3.533266 9.923122 0.489499 1.295173 -0.704384 -0.003896 0.040605 -0.003734 0.040962 0.000308 -0.001118 0.002800 -0.021576 0.002487 -0.011321 0.000186 0.011134 1.795985 1.357202 -0.184708 -0.037405 2.467236 -0.140046 1.563516 -0.000035 17 H 8.937524 5.549650 15.476780 0.119277 1.110965 0.80974350E+01 0.79552988E+02 1.759477 1.655254 -0.986976 2.416833 0.997726 3.439697 9.561322 0.491342 1.268859 -0.712070 -0.009833 0.038817 -0.000322 0.040044 0.001692 0.004272 -0.003128 -0.013018 -0.043471 -0.016009 0.001797 0.014212 1.803495 1.686933 -0.417895 0.092521 2.261924 -0.047006 1.461627 0.000026 18 H 11.136870 5.178543 16.101816 0.116327 1.105239 0.80281519E+01 0.77789403E+02 1.673223 1.587008 -0.972292 2.417419 0.998381 3.293209 8.750846 0.537313 1.176451 -0.734182 0.022592 0.032697 0.004765 0.040028 0.004968 0.002900 -0.003162 -0.015554 -0.045915 -0.016364 -0.000673 0.017037 1.697063 1.818817 0.368204 0.178984 1.859172 0.176752 1.413200 0.000080 19 H 10.591945 1.230243 15.864874 0.114073 1.093034 0.77668370E+01 0.76195085E+02 1.779233 1.646066 -1.338356 2.238979 0.994316 3.752534 10.733641 0.477245 1.308222 -0.700336 0.013489 -0.034483 0.006018 0.037514 -0.003115 -0.000808 -0.001157 -0.005710 -0.033006 -0.011145 0.001392 0.009753 1.847271 1.665903 -0.223082 0.084212 2.453647 -0.107618 1.422262 -0.000081 20 H 8.393774 1.594571 15.168348 0.122658 1.131961 0.84222628E+01 0.84169117E+02 1.832101 1.727421 -1.088434 2.370386 0.996951 3.575934 10.265180 0.461300 1.328614 -0.698847 -0.024180 -0.034951 -0.004074 0.042694 0.009803 0.005143 0.000838 -0.014974 -0.034755 -0.014212 -0.004230 0.018441 1.874973 1.884060 0.369280 0.208446 2.187518 0.185964 1.553342 -0.000006 21 H 7.927074 4.066919 3.059815 0.121605 1.075747 0.76834840E+01 0.74300809E+02 1.702000 1.596384 -0.989375 2.416853 0.998008 3.361674 9.189121 0.509241 1.243792 -0.717572 0.015386 0.032328 0.019267 0.040658 0.011640 0.001381 0.002300 -0.016047 -0.003052 -0.013631 -0.001461 0.015091 1.738828 1.382799 0.178666 0.152185 2.007650 0.374814 1.826036 0.000070 22 H 7.838927 4.200788 0.796614 0.125460 1.027651 0.71183600E+01 0.68328528E+02 1.716421 1.582782 -1.151833 2.338551 0.996581 3.568461 10.096962 0.483494 1.319755 -0.698792 0.013478 0.034062 -0.013679 0.039102 0.005185 0.002354 -0.001427 -0.010081 0.004327 -0.008686 0.002141 0.006544 1.790710 1.407344 0.252352 -0.137541 2.175267 -0.474316 1.789521 0.000038 23 H 6.467217 0.477863 0.637291 0.116021 1.196283 0.90202381E+01 0.90642958E+02 1.828290 1.734262 -0.899030 2.452756 0.999069 3.412855 9.457541 0.487470 1.250381 -0.717837 -0.006042 -0.036805 -0.019153 0.041928 0.009724 0.003494 0.003420 -0.028916 -0.002046 -0.017421 -0.001299 0.018721 1.850523 1.513688 0.186769 0.135247 2.134552 0.350812 1.903329 0.000162 24 H 6.467593 0.379579 2.943387 0.115944 1.006599 0.69356002E+01 0.66326688E+02 1.716704 1.580596 -1.012323 2.402208 0.997228 3.566545 10.164553 0.474147 1.350793 -0.692816 -0.009256 -0.031665 0.016381 0.036833 0.009224 -0.000236 -0.000934 -0.020744 0.011389 -0.015779 0.003687 0.012093 1.791308 1.412045 0.281619 -0.142154 2.209750 -0.451073 1.752129 0.000049 25 H 5.944043 5.102289 19.194312 0.125570 0.917399 0.63518412E+01 0.59894899E+02 1.659253 1.548359 -1.207463 2.318086 0.995121 3.633889 10.552756 0.458924 1.415387 -0.679382 0.027897 0.028052 0.006315 0.040063 0.003970 0.005225 0.000116 -0.003187 -0.023872 -0.010273 0.001402 0.008872 1.723168 2.021631 0.408153 0.150225 1.748584 0.096031 1.399289 0.000036 26 H 3.846172 5.983454 18.832772 0.120257 1.053831 0.75512901E+01 0.73362428E+02 1.727937 1.618635 -1.154339 2.333358 0.996502 3.566801 10.063518 0.484558 1.301092 -0.703192 -0.001677 0.037815 -0.000810 0.037861 0.000156 -0.000455 -0.000880 -0.007837 -0.027118 -0.009104 0.000618 0.008486 1.770358 1.608489 -0.109997 0.025711 2.308886 0.173258 1.393699 -0.000033 27 H 2.360640 2.350340 18.197523 0.121830 0.994483 0.69490844E+01 0.65237166E+02 1.591025 1.499966 -0.815079 2.497984 0.999675 3.181658 8.443743 0.537369 1.214133 -0.725180 -0.030015 -0.024707 -0.010426 0.040250 0.007597 0.003796 0.004375 -0.006656 -0.047165 -0.016760 -0.000397 0.017157 1.626604 1.977946 0.355145 0.170253 1.599808 0.097239 1.302057 -0.000003 28 H 4.433232 1.442062 18.540680 0.118278 1.116342 0.82321711E+01 0.80159672E+02 1.683813 1.607581 -0.898832 2.454045 0.999149 3.247756 8.613145 0.534320 1.177234 -0.735055 0.000407 -0.040905 -0.008111 0.041703 0.004429 0.005172 0.004456 -0.018701 -0.043313 -0.016551 -0.001948 0.018499 1.693853 1.527056 -0.147325 0.029458 2.211329 0.038027 1.343173 0.000057 29 H 7.219184 9.584372 4.530487 0.119076 1.075761 0.75933245E+01 0.73811409E+02 1.741729 1.614159 -1.239887 2.289142 0.995860 3.606696 10.151073 0.489692 1.286743 -0.705735 0.019978 0.025569 0.020811 0.038549 0.005598 0.004755 0.002015 -0.003745 0.008645 -0.008106 -0.000245 0.008350 1.802547 1.461813 0.152848 0.261443 1.955392 0.404180 1.990436 0.000098 30 H 6.229084 10.377421 2.596145 0.122327 0.924242 0.64945080E+01 0.61484992E+02 1.658415 1.559217 -1.109246 2.362625 0.996032 3.619041 10.476981 0.460877 1.403776 -0.681848 0.004127 0.041111 -0.004816 0.041597 -0.000434 0.004946 -0.001059 -0.017025 -0.020346 -0.010979 -0.001016 0.011995 1.711690 1.381899 -0.005177 0.019554 2.237631 -0.177357 1.515539 0.000058 31 H 5.310064 6.627383 1.509481 0.119617 1.070914 0.78191991E+01 0.76366981E+02 1.739084 1.644189 -0.866834 2.474156 0.999090 3.419762 9.566005 0.483716 1.296499 -0.706240 -0.013308 -0.030726 -0.023466 0.040888 0.006300 0.008139 0.004802 -0.016947 -0.008600 -0.013562 -0.001526 0.015088 1.774716 1.596314 0.196659 0.324922 1.785938 0.350119 1.941895 0.000065 32 H 6.269402 5.829250 3.427483 0.118191 1.068258 0.76369512E+01 0.73626679E+02 1.682297 1.582515 -0.963016 2.422974 0.998496 3.354031 9.108933 0.516635 1.229722 -0.720711 -0.001616 -0.037803 0.006148 0.038334 0.006074 0.004755 -0.002268 -0.018575 -0.004548 -0.012756 0.000846 0.011910 1.720432 1.336607 -0.092519 0.066783 2.311712 -0.196310 1.512977 0.000069 33 H 3.502885 11.367038 1.286838 0.132781 1.017952 0.72733782E+01 0.70032638E+02 1.701184 1.600095 -1.052617 2.397829 0.997596 3.421062 9.622449 0.481898 1.320039 -0.700360 0.025214 0.035648 0.003571 0.043810 0.003597 0.001231 0.002499 -0.010717 -0.037007 -0.012651 -0.000270 0.012921 1.745207 1.996554 0.450089 -0.011241 1.864662 0.083852 1.374405 0.000010 34 H 1.255430 11.689002 1.852638 0.122024 1.061368 0.75456442E+01 0.73167303E+02 1.728136 1.612588 -1.058784 2.381277 0.997204 3.499708 9.809232 0.488769 1.292356 -0.705596 -0.012264 0.037975 0.010731 0.041324 0.002264 -0.002425 -0.000158 -0.014930 -0.043781 -0.014992 -0.000115 0.015107 1.781477 1.694698 -0.315125 -0.131181 2.149145 0.366297 1.500588 -0.000015 35 H 0.452391 7.884739 0.886488 0.119046 0.950271 0.66150041E+01 0.62412443E+02 1.642473 1.537958 -0.928506 2.443685 0.998307 3.465713 9.757405 0.484144 1.340881 -0.695252 -0.023907 -0.031161 -0.001510 0.039305 0.006581 -0.001069 0.008622 -0.006922 -0.045755 -0.018220 0.001610 0.016610 1.695784 1.827642 0.418102 0.006276 1.914942 0.103176 1.344768 0.000112 36 H 2.657330 7.567858 0.238984 0.122704 1.076150 0.77199143E+01 0.75620434E+02 1.778636 1.657640 -1.095884 2.367493 0.996842 3.563096 10.184224 0.468468 1.334748 -0.696827 0.008067 -0.038057 -0.014469 0.041506 0.000474 -0.003059 0.005434 -0.015493 -0.033248 -0.013115 -0.001332 0.014447 1.835520 1.723951 -0.267308 -0.156326 2.195735 0.433493 1.586874 -0.000070 37 H 15.630045 4.717626 20.350424 0.121085 0.953392 0.66317862E+01 0.62951275E+02 1.676775 1.562305 -1.068520 2.378339 0.996898 3.592683 10.327114 0.467519 1.380169 -0.686513 -0.010479 0.023761 -0.030514 0.040069 -0.000923 0.004293 -0.000767 -0.020178 -0.000378 -0.011645 0.001353 0.010291 1.737447 1.389491 -0.149882 0.237480 1.721024 -0.424069 2.101827 -0.000008 38 H -0.508900 5.666574 1.979279 0.124580 0.973221 0.68933340E+01 0.65626780E+02 1.662779 1.566132 -0.983746 2.422889 0.997982 3.441579 9.691974 0.482165 1.334316 -0.697010 -0.000157 0.040550 0.001463 0.040577 -0.002034 0.002923 -0.002271 -0.023746 0.002498 -0.013007 0.000808 0.012199 1.700988 1.298544 0.019570 -0.003937 2.305836 0.107124 1.498583 -0.000045 39 H 0.241315 2.009736 3.464250 0.121743 1.083853 0.75816756E+01 0.74016665E+02 1.781263 1.634845 -1.337057 2.245598 0.994567 3.704150 10.609361 0.474594 1.321964 -0.697703 0.011830 -0.026286 0.026920 0.039441 -0.001116 0.004043 -0.005150 -0.009039 0.010119 -0.007746 -0.001425 0.009171 1.863974 1.415522 -0.209006 0.228826 1.903298 -0.471947 2.273103 0.000046 40 H -0.213684 1.079428 1.384883 0.125922 1.058482 0.74005807E+01 0.71496746E+02 1.729067 1.598720 -1.231987 2.303539 0.995210 3.533151 9.922535 0.489525 1.295121 -0.704396 0.003896 -0.040605 -0.003734 0.040962 0.000308 0.001118 -0.002799 -0.021571 0.002481 -0.011317 0.000185 0.011133 1.795913 1.357157 -0.184697 0.037402 2.467129 0.140037 1.563454 -0.000035 41 H 14.575364 2.923098 5.263780 0.119276 1.110967 0.80974518E+01 0.79553158E+02 1.759475 1.655253 -0.986970 2.416835 0.997726 3.439696 9.561305 0.491343 1.268855 -0.712071 0.009833 -0.038816 -0.000321 0.040044 0.001692 -0.004272 0.003128 -0.013018 -0.043471 -0.016009 0.001796 0.014212 1.803493 1.686932 -0.417895 -0.092521 2.261922 0.047006 1.461626 0.000026 42 H 12.376017 3.294204 5.888816 0.116327 1.105243 0.80281891E+01 0.77789875E+02 1.673229 1.587013 -0.972299 2.417415 0.998381 3.293215 8.750876 0.537311 1.176453 -0.734182 -0.022593 -0.032697 0.004766 0.040028 0.004969 -0.002900 0.003162 -0.015553 -0.045916 -0.016365 -0.000672 0.017037 1.697070 1.818826 0.368207 -0.178986 1.859180 -0.176753 1.413204 0.000080 43 H 12.920942 7.242505 5.651874 0.114071 1.093063 0.77670816E+01 0.76197955E+02 1.779248 1.646079 -1.338400 2.238955 0.994316 3.752576 10.733734 0.477250 1.308203 -0.700339 -0.013488 0.034483 0.006018 0.037513 -0.003114 0.000808 0.001157 -0.005712 -0.033006 -0.011145 0.001392 0.009753 1.847287 1.665917 -0.223085 -0.084213 2.453672 0.107620 1.422274 -0.000082 44 H 15.119114 6.878176 4.955348 0.122658 1.131959 0.84222527E+01 0.84169035E+02 1.832104 1.727424 -1.088425 2.370391 0.996951 3.575931 10.265190 0.461298 1.328620 -0.698845 0.024179 0.034951 -0.004074 0.042695 0.009803 -0.005142 -0.000838 -0.014974 -0.034756 -0.014211 -0.004230 0.018441 1.874976 1.884064 0.369280 -0.208447 2.187519 -0.185964 1.553344 -0.000006 45 H 15.585813 4.405829 13.272815 0.121604 1.075736 0.76833822E+01 0.74299517E+02 1.701984 1.596370 -0.989355 2.416862 0.998009 3.361649 9.189009 0.509245 1.243786 -0.717574 -0.015387 -0.032328 0.019268 0.040658 0.011640 -0.001382 -0.002300 -0.016046 -0.003052 -0.013631 -0.001461 0.015091 1.738812 1.382788 0.178664 -0.152183 2.007630 -0.374809 1.826017 0.000070 46 H 15.673960 4.271959 11.009614 0.125459 1.027644 0.71182931E+01 0.68327660E+02 1.716407 1.582770 -1.151817 2.338558 0.996581 3.568437 10.096846 0.483498 1.319747 -0.698794 -0.013478 -0.034062 -0.013679 0.039102 0.005185 -0.002354 0.001427 -0.010080 0.004327 -0.008685 0.002141 0.006544 1.790695 1.407334 0.252349 0.137539 2.175246 0.474309 1.789504 0.000038 47 H 0.391671 7.994885 10.850291 0.116018 1.196294 0.90203497E+01 0.90644415E+02 1.828306 1.734276 -0.899025 2.452756 0.999069 3.412878 9.457641 0.487466 1.250387 -0.717836 0.006043 0.036805 -0.019152 0.041928 0.009724 -0.003494 -0.003419 -0.028915 -0.002046 -0.017422 -0.001299 0.018721 1.850539 1.513700 0.186771 -0.135248 2.134571 -0.350815 1.903345 0.000162 48 H 0.391295 8.093168 13.156387 0.115943 1.006604 0.69356446E+01 0.66327259E+02 1.716714 1.580605 -1.012313 2.402211 0.997228 3.566557 10.164619 0.474144 1.350800 -0.692815 0.009257 0.031664 0.016380 0.036833 0.009225 0.000236 0.000933 -0.020744 0.011388 -0.015779 0.003686 0.012093 1.791318 1.412054 0.281622 0.142156 2.209763 0.451077 1.752139 0.000049 49 H 0.914845 3.370459 8.981312 0.125571 0.917397 0.63518240E+01 0.59894681E+02 1.659250 1.548356 -1.207457 2.318089 0.995122 3.633880 10.552716 0.458925 1.415385 -0.679383 -0.027897 -0.028051 0.006316 0.040063 0.003970 -0.005225 -0.000115 -0.003187 -0.023871 -0.010273 0.001401 0.008871 1.723164 2.021628 0.408151 -0.150224 1.748579 -0.096031 1.399285 0.000036 50 H 3.012716 2.489293 8.619772 0.120256 1.053835 0.75513297E+01 0.73362951E+02 1.727945 1.618642 -1.154351 2.333352 0.996501 3.566819 10.063597 0.484555 1.301096 -0.703191 0.001678 -0.037815 -0.000808 0.037861 0.000156 0.000456 0.000880 -0.007836 -0.027118 -0.009104 0.000618 0.008486 1.770367 1.608498 -0.109999 -0.025712 2.308898 -0.173259 1.393705 -0.000033 51 H 4.498247 6.122407 7.984523 0.121830 0.994481 0.69490732E+01 0.65237061E+02 1.591026 1.499966 -0.815089 2.497980 0.999675 3.181662 8.443765 0.537367 1.214136 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0.61484473E+02 1.658409 1.559211 -1.109239 2.362629 0.996032 3.619025 10.476921 0.460878 1.403776 -0.681848 -0.004126 -0.041111 -0.004817 0.041597 -0.000435 -0.004946 0.001059 -0.017025 -0.020346 -0.010980 -0.001016 0.011995 1.711683 1.381894 -0.005177 -0.019554 2.237621 0.177356 1.515533 0.000058 55 H 1.548824 1.845364 11.722481 0.119618 1.070901 0.78190731E+01 0.76365426E+02 1.739069 1.644175 -0.866818 2.474165 0.999090 3.419735 9.565902 0.483718 1.296499 -0.706240 0.013308 0.030726 -0.023466 0.040889 0.006300 -0.008139 -0.004802 -0.016947 -0.008600 -0.013562 -0.001526 0.015088 1.774700 1.596301 0.196657 -0.324918 1.785923 -0.350114 1.941876 0.000064 56 H 0.589485 2.643497 13.640483 0.118192 1.068254 0.76369155E+01 0.73626243E+02 1.682293 1.582511 -0.963013 2.422976 0.998496 3.354021 9.108898 0.516636 1.229722 -0.720711 0.001617 0.037803 0.006148 0.038334 0.006075 -0.004755 0.002267 -0.018576 -0.004548 -0.012756 0.000846 0.011910 1.720428 1.336604 -0.092518 -0.066783 2.311706 0.196308 1.512973 0.000068 57 H 0.419778 14.051204 11.499838 0.132781 1.017946 0.72733279E+01 0.70032070E+02 1.701182 1.600093 -1.052604 2.397836 0.997596 3.421055 9.622440 0.481896 1.320045 -0.700359 -0.025214 -0.035649 0.003571 0.043810 0.003597 -0.001231 -0.002499 -0.010718 -0.037008 -0.012651 -0.000270 0.012922 1.745205 1.996552 0.450087 0.011241 1.864659 -0.083851 1.374403 0.000010 58 H 2.667233 13.729240 12.065638 0.122024 1.061378 0.75457454E+01 0.73168603E+02 1.728155 1.612605 -1.058800 2.381270 0.997204 3.499731 9.809350 0.488763 1.292365 -0.705594 0.012265 -0.037975 0.010731 0.041324 0.002265 0.002425 0.000158 -0.014929 -0.043784 -0.014993 -0.000114 0.015107 1.781498 1.694717 -0.315132 0.131184 2.149172 -0.366303 1.500603 -0.000014 59 H 6.406496 0.588009 11.099488 0.119047 0.950257 0.66148864E+01 0.62411052E+02 1.642459 1.537945 -0.928490 2.443694 0.998307 3.465684 9.757300 0.484146 1.340882 -0.695252 0.023908 0.031161 -0.001509 0.039305 0.006581 0.001069 -0.008622 -0.006921 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0.79552328E+02 1.759469 1.655247 -0.986967 2.416836 0.997726 3.439691 9.561286 0.491344 1.268856 -0.712071 0.009833 -0.038817 0.000322 0.040044 0.001692 0.004272 -0.003128 -0.013018 -0.043471 -0.016009 0.001796 0.014212 1.803487 1.686925 -0.417893 0.092521 2.261913 -0.047007 1.461621 0.000026 66 H 2.580905 11.766952 4.324184 0.116327 1.105230 0.80280730E+01 0.77788435E+02 1.673214 1.587000 -0.972271 2.417429 0.998381 3.293195 8.750793 0.537315 1.176450 -0.734182 -0.022592 -0.032697 -0.004765 0.040028 0.004968 0.002900 -0.003162 -0.015553 -0.045916 -0.016365 -0.000672 0.017037 1.697053 1.818805 0.368200 0.178982 1.859162 0.176750 1.413193 0.000080 67 H 3.125830 15.715252 4.561126 0.114075 1.093039 0.77669192E+01 0.76196492E+02 1.779276 1.646103 -1.338367 2.238977 0.994316 3.752616 10.734101 0.477225 1.308268 -0.700326 -0.013492 0.034483 -0.006020 0.037514 -0.003115 -0.000807 -0.001158 -0.005706 -0.033011 -0.011146 0.001394 0.009752 1.847318 1.665945 -0.223088 0.084216 2.453715 -0.107621 1.422293 -0.000081 68 H 5.324001 15.350924 5.257652 0.122659 1.131948 0.84221500E+01 0.84167778E+02 1.832094 1.727415 -1.088413 2.370398 0.996951 3.575918 10.265149 0.461298 1.328623 -0.698845 0.024180 0.034951 0.004074 0.042695 0.009803 0.005143 0.000838 -0.014974 -0.034755 -0.014211 -0.004230 0.018441 1.874967 1.884054 0.369277 0.208445 2.187508 0.185963 1.553337 -0.000006 69 H 5.790701 12.878576 17.366185 0.121606 1.075736 0.76833902E+01 0.74299659E+02 1.701988 1.596374 -0.989365 2.416859 0.998008 3.361651 9.189037 0.509242 1.243792 -0.717572 -0.015387 -0.032328 -0.019269 0.040659 0.011641 0.001382 0.002300 -0.016046 -0.003052 -0.013631 -0.001461 0.015092 1.738816 1.382791 0.178664 0.152183 2.007636 0.374810 1.826023 0.000070 70 H 5.878848 12.744707 19.629386 0.125459 1.027649 0.71183369E+01 0.68328213E+02 1.716415 1.582776 -1.151827 2.338553 0.996581 3.568451 10.096909 0.483496 1.319750 -0.698793 -0.013477 -0.034063 0.013678 0.039102 0.005185 0.002355 -0.001427 -0.010080 0.004327 -0.008685 0.002141 0.006544 1.790703 1.407339 0.252351 -0.137540 2.175258 -0.474313 1.789514 0.000038 71 H 7.250558 16.467632 19.788709 0.116018 1.196264 0.90200600E+01 0.90640715E+02 1.828271 1.734245 -0.898999 2.452769 0.999070 3.412833 9.457454 0.487472 1.250382 -0.717837 0.006044 0.036805 0.019153 0.041928 0.009725 0.003495 0.003420 -0.028915 -0.002047 -0.017422 -0.001300 0.018722 1.850503 1.513675 0.186765 0.135243 2.134526 0.350804 1.903307 0.000162 72 H 7.250182 16.565916 17.482613 0.115943 1.006587 0.69354964E+01 0.66325488E+02 1.716697 1.580590 -1.012287 2.402225 0.997228 3.566517 10.164478 0.474145 1.350803 -0.692814 0.009257 0.031663 -0.016382 0.036833 0.009224 -0.000237 -0.000933 -0.020743 0.011391 -0.015779 0.003688 0.012091 1.791300 1.412041 0.281617 -0.142153 2.209739 -0.451070 1.752122 0.000049 73 H 7.773732 11.843206 1.231688 0.125571 0.917396 0.63518148E+01 0.59894573E+02 1.659248 1.548355 -1.207457 2.318089 0.995122 3.633877 10.552706 0.458925 1.415385 -0.679383 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8.278086 3.082405 9.568379 -0.000021 340 O 8.140243 6.498597 20.374935 -0.518526 32.211599 0.52914286E+03 0.12628064E+05 8.130761 7.226881 0.476770 2.228842 0.995571 26.555013 68.802353 0.693397 0.370135 -1.134064 -0.021627 -0.034312 0.007219 0.041197 0.040891 -0.017791 -0.014851 -0.079731 -0.084797 -0.049386 -0.025986 0.075372 8.836392 8.365747 2.754250 -1.576749 10.979458 -2.135403 7.163970 -0.000004 341 O 15.206381 7.979634 18.354804 -0.551837 31.964821 0.49052176E+03 0.11493041E+05 7.838891 6.733671 0.795527 2.303286 0.999520 27.111423 69.727564 0.754141 0.346638 -1.152171 -0.048399 -0.013132 0.010659 0.051269 0.026455 0.005086 -0.018024 0.003732 0.061364 -0.041331 0.011355 0.029976 8.538386 10.100292 2.046166 -1.840325 9.625238 -0.073218 5.889630 0.043887 342 O 14.865899 5.802137 18.246546 -0.594331 47.433120 0.67942206E+03 0.17319019E+05 10.434865 8.126894 0.054204 2.041056 0.997427 29.138662 78.897755 0.659146 0.364536 -1.134526 -0.046073 0.018405 0.030822 0.058408 -0.023900 0.056126 -0.017310 -0.073155 0.142183 -0.086629 0.005697 0.080932 12.333844 11.168147 -5.106048 -2.186124 17.404504 3.221524 8.428881 0.049216 343 O -1.729646 16.008409 0.902829 -0.519217 32.879480 0.48151387E+03 0.11256515E+05 8.102027 6.749509 0.481655 2.212792 0.998245 26.836477 69.479082 0.738489 0.354786 -1.142783 -0.053928 -0.023076 -0.003234 0.058747 -0.016128 -0.030726 0.019374 -0.002675 -0.085485 -0.046496 -0.000603 0.047099 8.973326 5.631214 -0.332235 1.312195 13.357111 1.053266 7.931652 0.026847 344 O -1.247480 14.071539 1.723954 -0.613682 44.843663 0.65278722E+03 0.16525851E+05 10.094486 7.956261 0.064149 2.033133 0.998809 29.709655 80.985704 0.665329 0.363645 -1.131696 -0.018720 -0.006051 -0.056016 0.059370 -0.033470 -0.008379 -0.015860 0.073773 -0.046561 -0.051002 -0.006630 0.057632 11.822426 7.914826 -1.072178 3.567759 11.152701 -4.538738 16.399751 0.065884 345 O 13.083369 13.359828 15.027408 -0.510281 29.007759 0.47249245E+03 0.10977466E+05 7.551961 6.811555 0.580763 2.265984 0.996285 26.238778 67.399372 0.715929 0.368238 -1.133855 -0.016788 0.022869 -0.037735 0.047209 -0.015393 0.031880 -0.053765 -0.075216 0.004527 -0.058783 -0.025092 0.083875 8.056298 6.893837 -1.574576 2.182901 8.014960 -2.340580 9.260097 -0.000053 346 O 13.014232 11.077270 16.009899 -0.525901 25.422073 0.43060598E+03 0.97704227E+04 6.776473 6.405083 0.652381 2.268541 0.999296 26.449935 67.044354 0.755565 0.357273 -1.142970 -0.017085 -0.041166 -0.012030 0.046165 0.039696 0.005603 -0.013311 -0.085543 -0.114740 -0.049241 -0.029160 0.078401 6.886435 6.767896 2.125707 -0.216600 8.152979 -0.193469 5.738431 -0.000003 347 O 3.498247 12.383768 14.069429 -0.544266 38.742144 0.53584896E+03 0.12855335E+05 9.084420 7.154976 0.324292 2.156156 0.997222 27.400987 71.669348 0.712623 0.358266 -1.140950 -0.021043 -0.008699 0.014882 0.027202 0.045667 0.035552 -0.019406 -0.041939 0.170059 -0.089748 0.021750 0.067999 10.616323 15.765238 4.544419 -1.796963 9.876580 -1.125234 6.207150 0.040746 348 O 3.028841 10.191021 13.981597 -0.576990 34.688323 0.52288185E+03 0.12468963E+05 8.342800 6.997814 0.454884 2.181768 0.999104 27.825881 72.586795 0.731353 0.351198 -1.146527 0.005729 0.035885 0.055137 0.066035 -0.038391 0.011058 -0.002818 -0.067089 0.100960 -0.068587 0.027180 0.041407 9.197358 10.669570 -3.136430 -2.184194 10.853675 1.633629 6.068830 0.034437 349 O -1.856831 11.561911 4.924709 -0.563526 40.890571 0.53885539E+03 0.12962691E+05 9.414297 7.176273 0.259543 2.122745 0.998413 27.806428 73.144212 0.710438 0.358391 -1.139342 0.009347 -0.019303 0.040980 0.046253 -0.036634 -0.025090 -0.014393 0.041464 -0.262619 -0.095179 0.008072 0.087107 11.107474 7.615077 3.493685 -3.282158 12.374884 -5.468086 13.332462 0.042278 350 O 13.589261 9.709769 4.877729 -0.566543 33.004904 0.48931121E+03 0.11464161E+05 8.047658 6.749540 0.699196 2.277705 0.998114 27.148703 69.952591 0.748781 0.349136 -1.149447 0.023120 0.021613 0.039996 0.051003 -0.017259 0.028471 0.023065 -0.002781 -0.072679 -0.052538 0.022759 0.029779 8.893460 5.766918 2.109778 1.415345 9.651733 2.380127 11.261731 0.049592 351 O -1.800051 11.926239 11.924699 -0.527597 30.525172 0.51430708E+03 0.12191033E+05 7.794363 7.092661 0.582300 2.251814 0.996910 26.851025 69.407741 0.704467 0.366798 -1.136264 0.024633 0.036012 0.015058 0.046156 0.060298 0.036549 0.009737 -0.026209 -0.079758 -0.064433 -0.019306 0.083740 8.324986 9.172999 2.338738 2.485940 7.759774 1.705893 8.042186 -0.000010 352 O 13.847481 9.613179 12.000275 -0.521204 25.724163 0.42614369E+03 0.96402156E+04 6.846248 6.372527 0.743324 2.303124 0.999422 26.228712 66.298345 0.757664 0.357354 -1.143357 0.000365 -0.033893 0.014063 0.036697 0.008041 0.008529 -0.028779 -0.090782 -0.075839 -0.044177 -0.023096 0.067272 7.097242 5.573799 -1.463499 0.539848 9.255206 -1.652290 6.462720 -0.000036 353 O 8.321601 14.601933 12.325048 -0.586416 35.460649 0.54445329E+03 0.13109573E+05 8.437634 7.140988 0.583812 2.226456 0.998593 27.887978 72.998138 0.724254 0.351226 -1.147001 0.012881 -0.054332 -0.012180 0.057151 -0.013192 0.022158 0.001517 -0.063457 0.072627 -0.052777 0.021438 0.031338 9.184564 8.788362 -2.860259 -1.337635 12.695909 -0.073928 6.069420 0.047557 354 O 7.528552 12.614226 12.927615 -0.563233 40.400551 0.56885242E+03 0.13887061E+05 9.400256 7.430455 0.315002 2.142207 0.997928 28.030236 74.560380 0.689339 0.363967 -1.133631 0.032351 0.000053 -0.002530 0.032450 0.051507 0.041979 -0.002823 -0.004244 0.206043 -0.092614 0.007160 0.085454 10.990118 16.538092 3.749499 -4.101275 8.553177 -1.713288 7.879084 0.033066 355 O -2.206122 14.327416 4.667341 -0.555954 41.568574 0.56781456E+03 0.13827565E+05 9.540335 7.381485 0.287665 2.136178 0.997886 27.787365 73.339915 0.698964 0.359842 -1.139155 -0.017484 0.028057 0.019851 0.038561 0.005260 0.068911 -0.003900 0.020137 -0.139238 -0.086531 0.013386 0.073145 11.288793 6.629493 -1.895528 -1.548840 17.508484 4.783271 9.728404 0.045340 356 O -1.827055 16.416796 3.962644 -0.553660 34.121910 0.51898647E+03 0.12326822E+05 8.237481 6.969382 0.665200 2.267164 0.998426 27.166527 70.238061 0.734763 0.350965 -1.149149 -0.030077 -0.025371 0.021363 0.044774 0.012151 0.013404 -0.042531 0.048590 0.028893 -0.060311 0.021911 0.038400 9.030739 7.263790 0.323899 -3.435737 8.550998 -1.872545 11.277430 0.058350 357 O 11.905567 16.591334 10.842121 -0.513593 30.238737 0.50382867E+03 0.11894683E+05 7.794022 7.064529 0.459988 2.225687 0.995475 26.447407 68.477289 0.698428 0.371462 -1.131411 0.013200 -0.027946 0.031082 0.043833 0.007758 0.016128 -0.054913 -0.074506 0.030902 -0.056476 -0.020864 0.077340 8.313558 7.094232 -0.416440 1.171516 8.278084 -3.082401 9.568358 -0.000023 358 O 15.372644 1.974150 10.161935 -0.518526 32.211381 0.52913827E+03 0.12627925E+05 8.130719 7.226846 0.476777 2.228846 0.995571 26.554935 68.802038 0.693400 0.370135 -1.134065 0.021626 0.034312 0.007222 0.041196 0.040891 0.017790 0.014852 -0.079730 -0.084796 -0.049384 -0.025988 0.075372 8.836346 8.365728 2.754244 1.576739 10.979390 2.135379 7.163919 -0.000004 359 O 8.306506 0.493114 8.141804 -0.551877 31.968453 0.49058993E+03 0.11495072E+05 7.839573 6.734212 0.795278 2.303177 0.999520 27.112883 69.733314 0.754096 0.346646 -1.152161 0.048401 0.013132 0.010663 0.051272 0.026444 -0.005093 0.018020 0.003707 0.061414 -0.041327 0.011349 0.029979 8.539173 10.101287 2.046305 1.840565 9.626107 0.073191 5.890126 0.043884 360 O 8.646989 2.670610 8.033546 -0.594352 47.434586 0.67944554E+03 0.17319779E+05 10.435097 8.127043 0.054161 2.041035 0.997427 29.139128 78.899561 0.659138 0.364537 -1.134524 0.046075 -0.018406 0.030827 0.058412 -0.023903 -0.056131 0.017313 -0.073164 0.142187 -0.086637 0.005698 0.080939 12.334158 11.168407 -5.106209 2.186185 17.405009 -3.221624 8.429058 0.049212 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 36.000005 The total net atomic charge of the unit cell is 0.000007 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= 155739 The rms potential error without charges in kcal/mol is= 5.74020 The rms potential error with partial charges in kcal/mol is= 1.75075 The RRMSE value at monopole order= 0.30500 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.76006 The RRMSE value at monopole order with cloud penetration is= 0.30662 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.50981 The RRMSE value at dipole order= 0.08881 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.50897 The RRMSE value at dipole order with cloud penetration= 0.08867 ****************************************************** 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.