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5.804926 4.528525 18.508618 -0.178632 C 6.618844 5.110372 17.588445 0.062651 C 6.361245 5.778228 16.243240 0.612269 C 10.595393 20.228345 2.366158 -0.186944 C 15.156875 4.461334 2.434076 -0.160525 C 14.684612 3.296353 1.805291 -0.171649 C 12.266094 2.475427 1.364923 0.588868 C 14.047799 5.169684 2.881017 0.126069 C -3.486281 9.398413 19.880113 0.091085 C 13.317939 3.344420 1.888545 0.090869 C 13.865347 6.452302 3.564574 0.580869 C -2.378982 10.197838 20.506707 0.595171 C 16.153300 5.597269 7.968258 0.157692 C 17.244495 4.188179 9.195155 -0.155945 C 16.003037 3.624031 9.041793 0.146255 C 15.403774 6.594004 7.078758 0.531191 C -4.289495 6.516946 17.833824 0.590466 C 17.285638 5.430307 8.524743 -0.193765 C 15.248501 2.393030 9.288925 0.532076 C -5.369938 8.457319 19.200938 -0.149857 C -4.827910 9.474308 19.989658 -0.169065 C -4.334206 7.736320 18.670743 0.122846 C 9.817254 22.713874 1.921408 0.630096 C 10.466603 21.560290 2.666310 0.053527 C 11.278734 19.631320 3.400257 -0.178632 C 11.556014 20.592655 4.320430 0.062637 C 12.271559 20.572429 5.665635 0.612221 C -2.191231 -7.197118 18.881068 -0.186892 C 12.720559 13.773617 9.799840 -0.160507 C 12.913761 15.135919 10.086846 -0.171613 C 13.747358 17.077531 8.586088 0.588820 C 13.121250 13.566160 8.485307 0.126082 C -4.924599 -3.450526 13.636084 0.091075 C 13.414631 15.700055 8.943203 0.090897 C 13.135550 12.402441 7.595807 0.580859 C -5.158940 -4.867213 14.078643 0.595163 C 16.371566 9.351519 9.957584 0.157696 C -9.158749 9.068196 11.662094 -0.155909 C -8.604209 10.118059 10.974155 0.146217 C 15.425262 9.553892 8.770123 0.531168 C -4.969300 0.030495 14.643892 0.590417 C 16.527199 8.607765 10.978537 -0.193764 C -7.570612 11.151738 11.068802 0.532045 C -4.407624 -1.543062 12.641421 -0.149833 C -4.423730 -2.931927 12.496822 -0.169077 C -4.845880 -1.244533 13.903372 0.122838 C -3.466692 -8.230563 16.810680 0.630000 C -2.531120 -8.197664 18.006904 0.053486 C -1.293230 -7.718250 19.783714 -0.178639 C -1.087520 -9.021102 19.455081 0.062656 C -0.218144 -10.121562 20.051002 0.612235 O 12.420060 14.046871 13.590075 -0.528866 O 10.280610 14.345390 13.817927 -0.534939 O 15.403238 -2.264692 12.302491 -0.525110 O 20.566163 -3.283095 9.151775 -0.511533 O -7.093151 14.157285 12.281896 -0.498515 O -11.879000 15.495691 13.584379 -0.537201 O 21.312468 -4.999684 10.290818 -0.607288 O -12.685232 17.143088 12.392098 -0.582658 O 16.218760 -1.504504 10.360488 -0.497359 O 18.369120 -3.052364 10.577167 -0.088414 O -6.462951 15.231802 10.445275 -0.523087 O 13.461970 -3.286881 10.123653 -0.439373 O 12.479016 -3.281676 12.111883 -0.549619 O 3.933261 19.484018 9.665538 -0.133903 O 4.755035 17.946637 7.679280 -0.443593 O -9.530083 15.517308 12.219237 -0.115343 O 3.796038 16.155164 8.605806 -0.524210 O 9.736790 11.800402 13.379750 -0.089800 O 7.439913 10.407743 13.202288 -0.523654 O 8.563296 8.531890 13.011681 -0.539125 O 0.159276 3.742925 8.318800 -0.528858 O 1.153863 1.825331 8.090948 -0.534954 O 10.618801 1.118391 9.606384 -0.525063 O 7.937726 5.646645 12.757100 -0.511559 O -2.176377 10.680549 9.626979 -0.498511 O 0.680734 6.614507 8.324496 -0.537198 O 6.070528 5.778058 11.618057 -0.607247 O 2.502675 6.403532 9.516777 -0.582702 O 11.063703 2.140703 11.548387 -0.497351 O 8.887583 3.652133 11.331708 -0.088400 O -1.373351 11.632911 11.463600 -0.523094 O 10.302183 -1.052541 11.785222 -0.439385 O 10.634711 -1.977583 9.796992 -0.549632 O 8.114429 -2.446080 12.243337 -0.133886 O 6.391075 -2.183721 14.229595 -0.443628 O -0.081831 8.836321 9.689638 -0.115334 O 5.021706 -3.685042 13.303069 -0.524230 O -1.064301 0.464299 8.529125 -0.089839 O -1.611695 -2.165431 8.706587 -0.523649 O -3.754723 -1.731568 8.897194 -0.539082 O 18.222935 2.232572 2.030953 -0.528841 O 18.981393 2.910542 0.111735 -0.534949 O -2.965936 12.444116 13.884311 -0.525081 O -6.779353 12.508292 18.687832 -0.511519 O 14.662993 -0.536118 7.943501 -0.498499 O 16.690794 0.075672 3.263108 -0.537198 O -5.288880 12.643272 20.288276 -0.607278 O 15.209444 0.045805 1.653682 -0.582672 O -5.181769 12.674077 14.111287 -0.497363 O -4.991956 12.567218 16.760728 -0.088477 O 12.446799 -0.489191 7.837681 -0.523078 O -3.615996 15.298612 12.889429 -0.439353 O -1.667420 14.610624 12.083840 -0.549647 O 6.340248 -7.774593 13.871166 -0.133914 O 5.169290 -5.990307 15.429763 -0.443582 O 14.783007 -0.257865 5.168523 -0.115327 O 7.089974 -4.878835 15.681058 -0.524205 O 20.004625 5.116542 1.137071 -0.089806 O 21.281858 7.230184 0.065727 -0.523655 O 21.636064 8.061244 2.066007 -0.539080 O -12.913484 5.276096 19.877922 -0.528940 O -12.527078 6.217201 21.797140 -0.534957 O -5.167315 14.000650 8.024564 -0.525104 O -3.835748 10.426622 3.221043 -0.511532 O 12.495323 0.996748 13.965374 -0.498530 O 12.396260 3.112595 18.645767 -0.537189 O -4.205328 11.876818 1.620599 -0.607313 O 12.861901 1.706038 20.255193 -0.582675 O -4.211905 11.988188 7.797588 -0.497358 O -4.375959 12.131476 5.148147 -0.088436 O 13.278291 -1.077059 14.071194 -0.523086 O -2.259369 14.339274 9.019446 -0.439386 O -3.557519 15.947099 9.825035 -0.549640 O -0.499150 16.035119 8.037709 -0.133886 O 1.573387 15.525855 6.479112 -0.443625 O 12.717695 1.202700 16.740352 -0.115350 O 1.981071 17.707177 6.227817 -0.524210 O -10.788326 7.917221 20.771804 -0.089805 O -9.221287 9.825969 21.843148 -0.523628 O -8.555850 10.436898 19.842868 -0.539090 O -5.468398 17.394968 2.948935 -0.528855 O -7.607853 17.443031 2.576484 -0.534950 O 6.459079 -0.862244 17.719022 -0.525081 O 11.622037 -3.081619 20.176321 -0.511519 O 1.850998 16.206851 3.507392 -0.498498 O -2.934875 16.665614 1.697061 -0.537198 O 12.368354 -1.236876 21.093427 -0.607278 O -3.741117 14.809361 0.866496 -0.582672 O 7.274605 -2.924159 18.031661 -0.497363 O 9.424982 -1.962568 19.263817 -0.088477 O 2.481198 14.079031 3.495123 -0.523078 O 4.517838 -2.238060 19.693669 -0.439353 O 3.534870 -0.518814 18.695062 -0.549647 O 12.877367 11.277621 0.202438 -0.133915 O 13.699172 10.326183 2.526970 -0.443583 O -0.585949 15.472564 2.360900 -0.115326 O 12.740189 12.024325 3.615183 -0.524207 O -8.151640 18.336075 4.999605 -0.089806 O -10.448500 18.878730 6.294420 -0.523655 O -9.325094 19.651602 8.014266 -0.539080 O 18.047675 -7.316060 14.508057 -0.528940 O 19.042285 -6.554572 16.282676 -0.534956 O 1.674622 -4.888697 16.137201 -0.525104 O -1.006527 -4.424276 10.640264 -0.511532 O 6.767830 15.646034 7.845787 -0.498530 O 9.624997 16.551111 12.018332 -0.537189 O -2.873719 -5.476418 11.095969 -0.607313 O 11.446932 17.689140 11.604912 -0.582675 O 2.119498 -3.718047 14.280862 -0.497358 O -0.056637 -4.661423 13.080256 -0.088435 O 7.570833 16.760396 6.102717 -0.523086 O 1.358014 -1.916295 16.927892 -0.439386 O 1.690566 -3.175615 18.723105 -0.549639 O -0.829727 -0.822777 17.905685 -0.133886 O -2.553098 0.766182 16.685361 -0.443625 O 8.862397 16.622427 9.411615 -0.115350 O -3.922443 0.714464 18.448806 -0.524209 O 16.824134 -5.494575 17.242285 -0.089805 O 16.276769 -4.026002 19.430981 -0.523628 O 14.133735 -4.077868 18.959940 -0.539090 O 0.334690 13.291775 18.959940 -0.528866 O 1.093153 11.290702 19.332391 -0.534939 O 5.978223 18.451174 4.189853 -0.525111 O 2.164773 22.579034 1.732554 -0.511534 O 5.718844 -5.501521 18.401483 -0.498516 O 7.746668 -9.860738 20.211814 -0.537201 O 3.655234 23.897560 0.815448 -0.607288 O 6.265330 -11.239600 21.042379 -0.582658 O 3.762385 18.532757 3.877214 -0.497360 O 3.952182 20.880658 2.645058 -0.088416 O 3.502649 -5.616627 18.413752 -0.523087 O 5.328137 16.162314 2.215206 -0.439373 O 7.276725 15.808656 3.213813 -0.549619 O -2.603858 3.251257 21.706437 -0.133903 O -3.774846 3.708877 19.381905 -0.443594 O 5.838873 -8.043838 19.547975 -0.115345 O -1.854177 3.370758 18.293692 -0.524210 O 2.116352 11.075646 16.909270 -0.089800 O 3.393568 9.091002 15.614455 -0.523654 O 3.747752 10.407749 13.894609 -0.539125 O 4.974821 1.927781 7.400818 -0.528857 O 5.361203 3.119303 5.626199 -0.534954 O 3.776865 12.598231 5.771674 -0.525063 O 5.108504 10.225326 11.268611 -0.511559 O 3.551116 -1.052899 14.063088 -0.498511 O 3.451998 1.942477 9.890543 -0.537198 O 4.738919 8.114199 10.812906 -0.607247 O 3.917644 4.039563 10.303963 -0.582702 O 4.732299 13.407913 7.628013 -0.497350 O 4.568262 11.041797 8.828619 -0.088400 O 4.334107 0.075663 15.806158 -0.523094 O 6.684800 13.290505 4.980983 -0.439384 O 5.386627 13.184236 3.185770 -0.549632 O 8.445006 11.592364 4.003190 -0.133887 O 10.517560 10.497223 5.223514 -0.443635 O 3.773467 1.247311 12.497260 -0.115334 O 10.925220 9.188917 3.460069 -0.524228 O 7.099942 1.381318 4.666590 -0.089839 O 8.666951 1.354734 2.477894 -0.523649 O 9.332395 -0.683020 2.948935 -0.539082 O 3.475777 6.505445 5.369865 -0.528857 O 1.336324 6.158863 5.514464 -0.534954 O -2.485132 3.127348 13.796238 -0.525063 O 2.677835 6.365126 14.489654 -0.511559 O 10.795182 7.583149 6.119587 -0.498511 O 6.009316 5.785980 6.627435 -0.537198 O 3.424125 6.236972 12.433506 -0.607247 O 5.203100 5.994834 8.650281 -0.582703 O -1.669584 4.429075 15.425601 -0.497351 O 0.480773 5.015344 13.976767 -0.088400 O 11.425407 8.636450 7.968477 -0.523095 O -4.426370 5.525353 14.000428 -0.439385 O -5.409351 3.800902 13.010805 -0.549632 O -5.010970 7.185645 12.040899 -0.133889 O -4.189170 9.674465 11.702626 -0.443624 O 8.358251 6.957413 7.328738 -0.115334 O -5.148180 9.767795 9.687885 -0.524229 O 0.792510 7.810807 3.529520 -0.089839 O -1.504365 8.660811 2.412167 -0.523649 O -0.380980 9.763791 0.882928 -0.539082 O 9.103560 3.573547 20.990893 -0.528866 O 10.098149 4.729654 19.444127 -0.534939 O -7.269532 3.770718 18.074165 -0.525111 O -9.950649 -1.221957 20.420386 -0.511534 O 15.711992 11.620702 4.436109 -0.498515 O 18.569121 14.781667 1.566046 -0.537201 O -11.817832 -0.301228 21.103724 -0.607288 O 20.391046 13.854612 0.787186 -0.582658 O -6.824657 1.577756 17.988501 -0.497360 O -9.000773 1.009701 19.405786 -0.088415 O 16.514994 9.553977 4.342558 -0.523087 O -7.586180 2.969248 15.104636 -0.439372 O -7.253625 5.153610 15.297653 -0.549618 O 17.058660 3.269269 13.668728 -0.133905 O 15.335280 1.417951 12.902794 -0.443594 O 17.806538 12.488536 2.807622 -0.115344 O 13.965923 2.970990 12.065875 -0.524209 O 7.879979 5.030687 18.046340 -0.089800 O 7.332583 6.191846 15.680182 -0.523653 O 5.189553 5.809848 15.960615 -0.539125 O 9.278805 22.422937 0.917982 -0.528940 O 10.037289 23.746040 2.464748 -0.534956 O 14.922377 7.051995 3.834710 -0.525104 O 11.108896 2.859959 1.488489 -0.511533 O -3.225318 6.038050 17.472766 -0.498530 O -1.197456 9.785478 20.342829 -0.537189 O 12.599348 1.406453 0.805151 -0.607313 O -2.678784 11.194207 21.121689 -0.582675 O 12.706540 6.740450 3.920374 -0.497358 O 12.896318 4.499409 2.503089 -0.088437 O -5.441511 6.106229 17.566317 -0.523086 O 14.272330 6.486358 6.804239 -0.439384 O 16.220916 7.528003 6.611222 -0.549638 O 15.284458 4.523749 8.240147 -0.133887 O 14.113480 2.281842 9.006081 -0.443621 O -3.105268 8.302115 19.101253 -0.115351 O 16.034160 1.508489 9.843000 -0.524208 O 11.060507 21.755096 3.862535 -0.089805 O 12.337754 21.626098 6.228693 -0.523628 O 12.691934 19.478291 5.948260 -0.539090 O -3.969354 -7.203465 16.539010 -0.528841 O -3.582973 -9.336092 16.394411 -0.534949 O 12.721075 11.348403 8.112637 -0.525081 O 14.052706 17.295336 7.419221 -0.511519 O -5.393069 0.056563 15.789288 -0.498498 O -5.492193 -5.054660 15.281440 -0.537198 O 13.683148 17.956267 9.475369 -0.607278 O -5.026574 -5.745189 13.258594 -0.582671 O 13.676489 12.551183 6.483274 -0.497363 O 13.512470 14.774010 7.932108 -0.088476 O -4.610102 1.001807 13.940398 -0.523078 O 15.629008 10.317505 7.908447 -0.439354 O 14.330848 8.815949 8.898070 -0.549647 O -9.443360 10.319801 9.867976 -0.133914 O -7.370802 11.924206 10.206249 -0.443583 O -5.170733 -2.449600 14.580137 -0.115325 O -6.963115 11.051189 12.220990 -0.524207 O -1.844208 -9.298126 18.379355 -0.089806 O -0.277184 -11.180291 19.496708 -0.523655 O 0.388281 -9.753466 21.025947 -0.539080 O -5.899351 -8.342909 14.450656 -0.917008 O -3.372821 -4.769870 8.261837 -0.920906 O 3.044851 4.306052 7.458219 -0.917024 O 5.571463 7.879207 13.647038 -0.920925 O 17.698246 0.000000 0.000000 -0.917008 O 10.118573 0.000000 0.000000 -0.920906 O -5.899351 16.686089 0.000000 -0.917008 O -3.372821 9.539895 0.000000 -0.920906 O 13.298845 -0.166105 10.954437 -0.970608 O -4.354451 12.815337 10.954437 -0.970650 O 4.354671 -3.078997 16.575598 -0.970649 O 4.589723 15.728229 5.333277 -0.970609 O -4.589506 3.245514 16.287715 -0.970609 O 13.533900 9.403718 5.621160 -0.970650 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 13.504028 -1.648433 12.219237 0.960903 87.358590 0.18409511E+04 0.58691196E+05 16.588671 14.381887 -0.071189 1.851743 0.998417 46.018494 128.207412 0.455989 0.421328 -1.122465 0.006071 -0.003871 0.031101 0.031923 -0.004703 0.019827 -0.062783 -0.007355 0.041900 -0.059967 -0.012675 0.072642 19.778300 17.174782 0.312177 0.274559 23.206592 4.176066 18.953526 0.023053 2 Zn -5.783369 12.655086 12.238955 0.964368 86.197206 0.18195714E+04 0.57780109E+05 16.423304 14.287222 -0.021524 1.869627 0.998275 45.656059 126.513864 0.458500 0.420686 -1.124066 -0.000064 0.003682 0.024995 0.025265 -0.011325 -0.072236 0.010563 0.016661 0.054512 -0.064199 -0.019707 0.083905 19.495720 22.245707 1.916109 3.979367 17.568830 0.833668 18.672623 0.021845 3 Zn -13.535995 15.458007 14.693406 0.996018 73.047071 0.14649985E+04 0.43914915E+05 14.559951 12.728995 0.284113 1.985981 0.998337 42.972784 114.396229 0.492662 0.414746 -1.131976 0.020222 -0.053201 0.014226 0.058665 -0.075000 0.000669 -0.084578 -0.087229 -0.129536 -0.108313 -0.031170 0.139483 16.914155 17.837533 3.958578 3.982282 16.405722 3.976132 16.499209 0.000127 4 Zn 22.152140 -3.301068 7.958180 0.997177 74.247877 0.15066923E+04 0.45455756E+05 14.691572 12.905540 0.267065 1.980291 0.998353 43.024608 114.680351 0.489759 0.414533 -1.132792 -0.020289 0.049022 -0.010785 0.054140 -0.075877 0.003684 -0.070170 -0.076142 -0.137825 -0.096949 -0.033243 0.130192 17.025425 17.399018 3.085595 3.329728 15.971293 3.402973 17.705964 0.000139 5 Zn 11.832881 -0.466784 9.689638 0.960924 87.363977 0.18410753E+04 0.58696867E+05 16.590247 14.383087 -0.071114 1.851764 0.998418 46.019253 128.216535 0.455931 0.421370 -1.122424 -0.005685 0.004403 -0.031123 0.031943 -0.001314 0.066014 0.002538 0.011545 0.041883 -0.060222 -0.012615 0.072837 19.780485 22.343126 2.139208 -3.846972 18.042770 -1.651148 18.955559 0.023046 6 Zn -4.029254 11.414698 9.669920 0.964368 86.206152 0.18197930E+04 0.57789391E+05 16.424912 14.288441 -0.021577 1.869609 0.998275 45.657089 126.522661 0.458459 0.420706 -1.124043 0.003509 0.001171 -0.024966 0.025238 -0.014034 -0.033863 0.064889 0.001275 0.054547 -0.064439 -0.019630 0.084069 19.497942 16.885571 0.020461 0.540750 22.933481 -4.030855 18.674774 0.021842 7 Zn 1.197517 5.039693 7.215469 0.996006 73.026707 0.14645457E+04 0.43897978E+05 14.556977 12.726755 0.283970 1.985942 0.998338 42.972342 114.390906 0.492721 0.414728 -1.131987 -0.056894 0.001339 -0.014221 0.058659 -0.030906 0.080167 0.027843 0.162210 -0.129586 -0.108667 -0.030979 0.139646 16.910216 14.073938 2.628431 -2.420579 20.161651 -5.077957 16.495059 0.000106 8 Zn 7.392144 7.135953 13.950695 0.997205 74.235338 0.15064117E+04 0.45444637E+05 14.689120 12.903711 0.266970 1.980270 0.998354 43.022889 114.668023 0.489835 0.414493 -1.132833 0.053000 -0.002783 0.010771 0.054155 -0.035066 0.067548 0.020150 0.154662 -0.137905 -0.097237 -0.033064 0.130301 17.022058 14.188117 1.950671 -2.097703 19.175796 -4.271843 17.702260 0.000117 9 Zn -2.691359 12.976622 11.977801 0.960925 87.354748 0.18408405E+04 0.58686654E+05 16.588266 14.381558 -0.071186 1.851745 0.998418 46.017748 128.203240 0.455991 0.421334 -1.122464 0.025225 -0.018229 0.007179 0.031940 0.002083 0.045820 -0.025998 0.083300 -0.010692 -0.059979 -0.012741 0.072719 19.777851 16.434673 0.006235 -0.203992 24.008631 3.500071 18.890248 0.023054 10 Zn 14.899492 -0.127283 9.880245 0.964359 86.203428 0.18197386E+04 0.57787362E+05 16.424832 14.288488 -0.021421 1.869662 0.998274 45.656931 126.522818 0.458445 0.420722 -1.124030 0.018691 -0.016850 -0.002201 0.025261 -0.007991 -0.055437 0.034380 0.076173 0.013969 -0.064423 -0.019492 0.083915 19.497632 16.620513 0.073389 0.618442 22.990636 -3.920661 18.881748 0.021844 11 Zn 18.166399 0.241615 1.931925 0.996016 73.050715 0.14650890E+04 0.43917784E+05 14.559809 12.728932 0.284080 1.985968 0.998338 42.972458 114.391121 0.492695 0.414716 -1.132010 0.029948 0.017721 0.047224 0.058660 0.027113 0.078612 0.025622 0.126924 0.233953 -0.108636 -0.031173 0.139809 16.914073 12.642538 0.092067 -0.370892 24.472262 -2.180426 13.627418 0.000125 12 Zn -8.274099 12.461755 19.993163 0.997192 74.249811 0.15067162E+04 0.45456408E+05 14.691512 12.905414 0.266825 1.980221 0.998353 43.024273 114.677323 0.489777 0.414518 -1.132809 -0.025152 -0.016924 -0.044868 0.054149 0.023326 0.070970 0.024973 0.100877 0.246071 -0.097228 -0.033266 0.130495 17.025530 13.824090 -0.788932 -0.366803 23.239020 -1.824809 14.013480 0.000143 13 Zn -4.756762 14.437059 9.931074 0.960966 87.361783 0.18410441E+04 0.58695431E+05 16.589629 14.382691 -0.071098 1.851780 0.998418 46.017851 128.210750 0.455951 0.421354 -1.122438 -0.025597 0.017710 -0.007203 0.031949 -0.024570 0.040011 -0.034222 -0.067499 -0.010664 -0.060224 -0.012362 0.072585 19.779501 23.165124 2.385135 -3.368101 17.281586 -0.974181 18.891792 0.023059 14 Zn 12.801919 1.355962 12.028630 0.964364 86.199440 0.18196379E+04 0.57782423E+05 16.423137 14.287128 -0.021450 1.869644 0.998274 45.655745 126.510890 0.458521 0.420665 -1.124086 -0.022121 0.012002 0.002194 0.025263 -0.030134 -0.050701 0.041056 -0.049212 0.013892 -0.064244 -0.019746 0.083990 19.495493 22.234413 2.058532 3.902165 17.372305 0.723812 18.879761 0.021837 15 Zn 12.060867 4.559150 19.976950 0.996023 73.051646 0.14651287E+04 0.43919461E+05 14.560244 12.729382 0.284135 1.985992 0.998339 42.972229 114.392753 0.492668 0.414734 -1.131992 0.006724 0.034138 -0.047227 0.058660 -0.018797 0.002217 -0.082400 -0.132756 0.233924 -0.108580 -0.030985 0.139565 16.914410 23.099849 3.789784 1.931669 14.015301 1.076347 13.628079 0.000124 16 Zn -3.381397 9.001824 1.915712 0.997196 74.255243 0.15068868E+04 0.45463065E+05 14.692628 12.906525 0.266935 1.980252 0.998354 43.024582 114.681913 0.489732 0.414543 -1.132786 -0.007563 -0.029348 0.044874 0.054149 -0.013571 0.000284 -0.074997 -0.107728 0.246078 -0.097179 -0.033103 0.130282 17.026635 22.689634 2.345913 1.598006 14.375531 0.954077 14.014741 0.000137 17 Zn 4.559863 -1.242478 17.226948 0.960925 87.354707 0.18408415E+04 0.58686690E+05 16.588261 14.381563 -0.071185 1.851746 0.998418 46.017744 128.203218 0.455991 0.421335 -1.122464 0.006047 0.028893 -0.012198 0.031940 0.019508 -0.005673 0.024207 -0.074673 -0.159921 -0.059979 -0.012741 0.072719 19.777830 17.173468 0.081421 -0.407340 16.399881 -0.246440 25.760141 0.023056 18 Zn 3.160798 16.920774 4.829811 0.964360 86.203249 0.18197339E+04 0.57787172E+05 16.424807 14.288468 -0.021419 1.869663 0.998274 45.656873 126.522589 0.458446 0.420722 -1.124030 -0.000084 0.019794 -0.015693 0.025261 -0.056906 0.046153 -0.020422 -0.000783 0.001879 -0.064423 -0.019492 0.083914 19.497601 22.248061 2.488522 -3.649963 17.676674 -0.895056 18.568067 0.021843 19 Zn -4.591877 17.644896 1.175192 0.996017 73.051051 0.14650970E+04 0.43918096E+05 14.559873 12.728983 0.284053 1.985960 0.998338 42.972501 114.391439 0.492693 0.414717 -1.132008 0.020222 0.038914 0.038961 0.058661 0.038076 0.064813 0.089509 -0.079261 -0.105465 -0.108634 -0.031175 0.139809 16.914154 17.837261 1.469342 -5.420044 13.032236 -2.028371 19.872964 0.000129 20 Zn 13.208022 -4.106311 20.788674 0.997192 74.249813 0.15067161E+04 0.45456404E+05 14.691511 12.905414 0.266825 1.980221 0.998353 43.024272 114.677315 0.489777 0.414518 -1.132809 -0.020273 -0.033845 -0.037090 0.054149 0.041123 0.064031 0.081701 -0.056688 -0.079369 -0.097228 -0.033267 0.130495 17.025529 17.398944 1.340685 -4.337643 14.325244 -2.452784 19.352398 0.000142 21 Zn 2.888719 -4.023997 17.468384 0.960966 87.361773 0.18410436E+04 0.58695408E+05 16.589626 14.382687 -0.071097 1.851781 0.998418 46.017847 128.210721 0.455952 0.421354 -1.122438 -0.005697 -0.029164 0.011736 0.031949 0.057820 -0.031663 -0.012545 -0.006249 -0.011638 -0.060224 -0.012362 0.072585 19.779497 22.341617 -4.400575 0.070918 20.156406 0.429806 16.840468 0.023060 22 Zn 4.914944 15.316141 7.188521 0.964364 86.199238 0.18196331E+04 0.57782226E+05 16.423108 14.287107 -0.021449 1.869645 0.998274 45.655681 126.510629 0.458521 0.420665 -1.124087 0.003508 -0.022223 0.011491 0.025263 -0.022303 0.029294 -0.044211 0.036575 0.160291 -0.064243 -0.019747 0.083990 19.495454 16.883147 0.458217 -0.287963 23.227267 3.858470 18.375950 0.021840 23 Zn 10.141805 16.378090 13.936674 0.996023 73.051638 0.14651291E+04 0.43919474E+05 14.560242 12.729384 0.284135 1.985991 0.998339 42.972232 114.392759 0.492668 0.414734 -1.131992 -0.056895 -0.012983 0.005951 0.058660 0.084873 -0.013138 -0.020736 0.174037 -0.093971 -0.108580 -0.030986 0.139566 16.914406 14.077489 -3.411832 -1.066617 21.815106 4.128449 14.850623 0.000117 24 Zn -1.552134 -4.135264 8.753691 0.997196 74.255252 0.15068870E+04 0.45463073E+05 14.692629 12.906526 0.266935 1.980252 0.998354 43.024584 114.681922 0.489732 0.414543 -1.132786 0.052995 0.010714 -0.002980 0.054149 0.076040 -0.003245 -0.013463 0.165820 -0.104414 -0.097179 -0.033103 0.130282 17.026637 14.191719 -2.793445 -0.641053 21.776603 2.775681 15.111589 0.000138 25 Zn 6.252806 16.533839 4.681927 0.960903 87.358480 0.18409478E+04 0.58691065E+05 16.588656 14.381874 -0.071189 1.851743 0.998417 46.018460 128.207281 0.455989 0.421328 -1.122465 0.025195 0.015347 0.012198 0.031923 0.038654 -0.024492 -0.002465 0.033545 -0.160079 -0.059967 -0.012675 0.072643 19.778283 16.434929 -0.179872 0.096526 17.140039 0.466479 25.759880 0.023054 26 Zn 5.955325 -4.028681 17.079064 0.964368 86.197185 0.18195709E+04 0.57780087E+05 16.423299 14.287218 -0.021521 1.869628 0.998275 45.656059 126.513847 0.458500 0.420686 -1.124066 0.018694 0.006541 0.015686 0.025265 -0.043976 0.034816 -0.036402 0.072208 0.001885 -0.064199 -0.019707 0.083905 19.495714 16.618661 0.498782 -0.372703 23.301745 3.738637 18.566734 0.021847 27 Zn 9.222281 -11.096543 20.733683 0.996019 73.047081 0.14649987E+04 0.43914921E+05 14.559953 12.728996 0.284113 1.985981 0.998337 42.972784 114.396232 0.492662 0.414746 -1.131976 0.029954 0.032038 -0.038961 0.058665 0.054503 -0.062579 -0.090662 0.013722 -0.105411 -0.108313 -0.031170 0.139483 16.914158 12.642686 -0.367112 0.106160 18.227285 5.785623 19.872503 0.000128 28 Zn 0.670019 23.732746 1.120201 0.997177 74.247897 0.15066929E+04 0.45455776E+05 14.691576 12.905543 0.267065 1.980291 0.998353 43.024613 114.680377 0.489759 0.414533 -1.132792 -0.025152 -0.030412 0.037062 0.054140 0.049799 -0.055465 -0.087354 -0.007622 -0.079417 -0.096949 -0.033243 0.130192 17.025429 13.824015 0.076935 0.866727 17.900286 4.906567 19.351987 0.000138 29 Zn 4.187400 14.031100 4.440491 0.960924 87.363899 0.18410730E+04 0.58696776E+05 16.590237 14.383078 -0.071113 1.851765 0.998418 46.019220 128.216406 0.455931 0.421370 -1.122424 -0.025592 -0.015078 -0.011748 0.031942 0.046955 0.001480 0.034325 -0.067799 -0.011632 -0.060222 -0.012615 0.072837 19.780471 23.166426 -4.110086 -0.382131 19.333956 -0.210240 16.841031 0.023051 30 Zn 3.857720 -2.909770 14.720354 0.964369 86.206140 0.18197926E+04 0.57789374E+05 16.424911 14.288439 -0.021577 1.869609 0.998275 45.657079 126.522622 0.458460 0.420706 -1.124043 -0.022106 -0.004094 -0.011469 0.025238 -0.028834 0.051680 -0.012578 -0.000373 0.160331 -0.064438 -0.019630 0.084069 19.497942 22.237353 2.350185 -3.734854 17.878419 -1.014891 18.378055 0.021842 31 Zn 3.116579 2.372020 7.972201 0.996006 73.026706 0.14645454E+04 0.43897966E+05 14.556976 12.726753 0.283970 1.985943 0.998338 42.972337 114.390884 0.492721 0.414728 -1.131987 0.006722 -0.057968 -0.005950 0.058659 0.011308 0.015346 0.019551 -0.242103 -0.093951 -0.108667 -0.030979 0.139646 16.910218 23.093427 -0.221660 -4.246067 12.789794 -0.370492 14.847432 0.000105 32 Zn 5.562881 9.807293 13.155184 0.997204 74.235345 0.15064119E+04 0.45444646E+05 14.689121 12.903712 0.266970 1.980270 0.998354 43.022893 114.668038 0.489835 0.414493 -1.132833 -0.007560 0.053542 0.002976 0.054155 0.007021 0.011785 0.007778 -0.224555 -0.104407 -0.097237 -0.033064 0.130301 17.022059 22.682555 0.211215 -2.828891 13.275686 -0.320801 15.107936 0.000117 33 Zn -4.384340 2.891323 14.371565 0.960924 87.363964 0.18410747E+04 0.58696844E+05 16.590247 14.383086 -0.071115 1.851764 0.998418 46.019242 128.216505 0.455931 0.421370 -1.122424 0.006046 -0.025007 -0.018932 0.031943 -0.014659 -0.013833 0.039025 0.034346 0.166904 -0.060222 -0.012615 0.072837 19.780486 17.176015 -0.393834 0.133330 23.636749 -3.930884 18.528692 0.023056 34 Zn 12.104966 8.371424 4.840109 0.964369 86.206015 0.18197902E+04 0.57789279E+05 16.424895 14.288431 -0.021577 1.869609 0.998275 45.657052 126.522525 0.458460 0.420706 -1.124043 -0.000066 -0.023470 -0.009279 0.025238 0.068415 0.026432 0.010266 -0.018967 -0.052304 -0.064438 -0.019630 0.084069 19.497916 22.248614 -4.405558 -0.330437 19.120737 0.061304 17.124396 0.021835 35 Zn 4.352306 4.844381 6.040277 0.996006 73.026656 0.14645446E+04 0.43897934E+05 14.556968 12.726748 0.283970 1.985943 0.998338 42.972338 114.390873 0.492721 0.414728 -1.131987 0.020227 0.014281 -0.053177 0.058659 0.037099 -0.065201 -0.004527 0.067517 0.334908 -0.108667 -0.030979 0.139646 16.910205 17.833183 -5.426129 1.437005 19.914100 -1.947330 12.983332 0.000102 36 Zn 4.263829 7.407791 15.070896 0.997204 74.235374 0.15064124E+04 0.45444665E+05 14.689125 12.903715 0.266970 1.980270 0.998354 43.022895 114.668053 0.489835 0.414493 -1.132833 -0.020290 -0.015192 0.047857 0.054155 0.034892 -0.067473 -0.011156 0.065051 0.285886 -0.097237 -0.033063 0.130301 17.022067 17.395569 -4.424727 1.007275 20.214711 -0.950093 13.455919 0.000124 37 Zn -6.055453 4.491193 16.659728 0.960902 87.358559 0.18409505E+04 0.58691176E+05 16.588668 14.381886 -0.071189 1.851743 0.998417 46.018489 128.207396 0.455989 0.421328 -1.122465 -0.005673 0.024717 0.019390 0.031923 -0.056313 -0.034067 0.010473 -0.010378 -0.024131 -0.059967 -0.012675 0.072642 19.778293 22.340192 2.261315 3.774737 17.295774 1.220516 19.698913 0.023060 38 Zn 13.859114 11.216445 5.050434 0.964368 86.197059 0.18195678E+04 0.57779965E+05 16.423284 14.287207 -0.021522 1.869628 0.998275 45.656020 126.513705 0.458500 0.420686 -1.124066 0.003493 0.021063 0.013508 0.025265 0.036500 0.004856 -0.020214 -0.075574 -0.176045 -0.064198 -0.019707 0.083905 19.495692 16.884097 -0.478304 -0.252440 16.247256 0.171257 25.355723 0.021840 39 Zn 19.085918 16.529501 0.756733 0.996019 73.047011 0.14649970E+04 0.43914859E+05 14.559942 12.728988 0.284109 1.985980 0.998337 42.972767 114.396160 0.492662 0.414746 -1.131976 -0.056899 0.011654 0.008267 0.058665 -0.053791 -0.066760 -0.006725 0.126035 -0.237805 -0.108313 -0.031170 0.139483 16.914142 14.076703 0.782494 3.487385 13.016735 0.952045 23.648989 0.000129 40 Zn -10.496248 -3.000277 21.113364 0.997178 74.247859 0.15066926E+04 0.45455762E+05 14.691564 12.905537 0.267066 1.980291 0.998353 43.024596 114.680271 0.489760 0.414533 -1.132793 0.052981 -0.007946 -0.007807 0.054140 -0.040814 -0.064079 -0.006326 0.131064 -0.208446 -0.096949 -0.033243 0.130192 17.025411 14.190524 0.841725 2.739035 14.373369 1.498690 22.512339 0.000145 41 Zn 15.196979 8.436823 5.249147 0.960966 87.361733 0.18410432E+04 0.58695391E+05 16.589622 14.382687 -0.071096 1.851781 0.998418 46.017831 128.210663 0.455952 0.421354 -1.122438 0.025229 0.002877 -0.019389 0.031948 -0.040543 -0.020980 0.028902 0.078904 -0.024108 -0.060223 -0.012362 0.072585 19.779488 16.436147 0.173807 0.107405 23.202660 -3.966616 19.699656 0.023055 42 Zn -2.988845 4.156375 16.858441 0.964364 86.199411 0.18196370E+04 0.57782389E+05 16.423134 14.287126 -0.021450 1.869644 0.998274 45.655734 126.510858 0.458521 0.420665 -1.124086 0.018690 0.010328 -0.013500 0.025263 0.052144 0.020900 0.002437 0.012842 -0.176049 -0.064244 -0.019746 0.083990 19.495491 16.618674 -0.571996 -0.245851 16.511772 0.181273 25.356028 0.021844 43 Zn 0.278168 10.855340 21.152142 0.996023 73.051628 0.14651286E+04 0.43919458E+05 14.560241 12.729381 0.284135 1.985991 0.998339 42.972229 114.392748 0.492668 0.414734 -1.131992 0.029944 -0.049759 -0.008269 0.058660 -0.081470 -0.015743 0.065428 -0.030396 -0.237919 -0.108580 -0.030985 0.139565 16.914405 12.642666 0.274891 0.265692 14.451194 -3.605689 23.649353 0.000125 44 Zn 9.614133 1.752783 0.795511 0.997196 74.255215 0.15068866E+04 0.45463058E+05 14.692623 12.906523 0.266935 1.980252 0.998354 43.024582 114.681903 0.489732 0.414543 -1.132786 -0.025148 0.047318 0.007789 0.054149 -0.072967 -0.015222 0.062745 -0.050668 -0.208473 -0.097179 -0.033103 0.130282 17.026627 13.824811 0.711812 -0.499209 14.740901 -3.082408 22.514170 0.000133 45 Zn 13.131603 9.479124 7.537310 0.960925 87.354663 0.18408389E+04 0.58686589E+05 16.588256 14.381552 -0.071187 1.851745 0.998418 46.017723 128.203144 0.455991 0.421334 -1.122464 -0.025595 -0.002636 0.018923 0.031939 -0.022175 -0.041160 0.000359 -0.008213 0.166891 -0.059978 -0.012741 0.072719 19.777834 23.163147 1.724172 3.749478 17.643912 1.184387 18.526442 0.023046 46 Zn -5.086447 1.554220 17.068766 0.964360 86.203336 0.18197361E+04 0.57787257E+05 16.424816 14.288475 -0.021419 1.869662 0.998274 45.656895 126.522655 0.458446 0.420721 -1.124030 -0.022117 -0.007909 0.009296 0.025261 0.059151 -0.000668 -0.028032 -0.071328 -0.052411 -0.064423 -0.019491 0.083914 19.497612 22.236713 -4.409237 -0.168097 19.131736 0.290773 17.124388 0.021849 47 Zn -5.827604 -6.930758 15.868598 0.996016 73.050664 0.14650892E+04 0.43917792E+05 14.559802 12.728934 0.284080 1.985968 0.998338 42.972456 114.391109 0.492695 0.414716 -1.132009 0.006725 0.023827 0.053180 0.058660 0.007627 -0.017305 0.063229 -0.099153 0.334903 -0.108636 -0.031173 0.139809 16.914053 23.099955 -3.567861 2.315614 14.656503 -0.705993 12.985702 0.000131 48 Zn 14.507075 19.138167 6.837979 0.997192 74.249807 0.15067162E+04 0.45456407E+05 14.691510 12.905414 0.266824 1.980221 0.998353 43.024274 114.677320 0.489777 0.414518 -1.132809 -0.007572 -0.024180 -0.047855 0.054149 0.006683 -0.011799 0.067559 -0.094486 0.285960 -0.097228 -0.033267 0.130495 17.025528 22.688813 -2.556641 1.231910 14.929934 -0.633296 13.457838 0.000142 49 Zn -4.644136 -6.567773 11.375964 1.113743 85.589566 0.12759830E+04 0.37336526E+05 17.521137 13.049728 0.240336 1.964072 0.999817 42.741043 116.294588 0.418242 0.500483 -1.068866 0.001893 0.002691 -0.004686 0.005726 0.017097 -0.029438 -0.041612 -0.012104 0.108961 -0.036297 -0.035965 0.072263 23.361329 25.654680 -1.621817 2.808683 24.507737 3.972062 19.921569 -0.000006 50 Zn 4.300107 6.081245 10.532911 1.113749 85.596081 0.12760956E+04 0.37340221E+05 17.521234 13.049748 0.240372 1.964083 0.999818 42.740593 116.289667 0.418273 0.500440 -1.068901 0.001894 0.002678 0.004638 0.005681 0.017108 0.029632 0.041906 -0.012097 0.108871 -0.036291 -0.036291 0.072582 23.361727 25.655260 -1.621819 -2.809037 24.508474 -3.972565 19.921448 -0.000020 51 Zn 13.932559 0.000000 0.000000 1.113743 85.589575 0.12759832E+04 0.37336535E+05 17.521138 13.049729 0.240336 1.964072 0.999817 42.741044 116.294591 0.418242 0.500483 -1.068866 -0.005726 -0.000016 -0.000012 0.005726 0.000066 0.000125 0.000137 0.108487 -0.108114 -0.036297 -0.035965 0.072263 23.361323 16.481501 0.000129 0.000314 26.801375 -0.000129 26.801094 -0.000006 52 Zn -4.644136 13.135761 0.000000 1.113743 85.589564 0.12759832E+04 0.37336535E+05 17.521136 13.049729 0.240336 1.964072 0.999817 42.741045 116.294595 0.418242 0.500483 -1.068866 0.001906 -0.005399 -0.000021 0.005726 -0.034029 0.000101 0.000162 -0.084458 -0.108177 -0.036297 -0.035965 0.072263 23.361322 25.654528 3.243328 -0.000264 17.628246 0.000190 26.801192 -0.000005 53 H 12.761716 11.198308 13.305260 0.149783 1.012194 0.69369012E+01 0.64467123E+02 1.560799 1.465369 -0.792926 2.530232 0.999771 2.941550 7.525364 0.567771 1.160807 -0.740503 0.039500 -0.003223 -0.002899 0.039737 -0.000274 -0.000108 0.002744 0.010156 -0.055568 -0.018850 0.004502 0.014348 1.592758 2.164771 0.048591 0.003349 1.356604 -0.007299 1.256900 -0.000004 54 H 17.194401 -4.367585 13.195715 0.150353 0.977493 0.68840228E+01 0.64851346E+02 1.606830 1.521804 -0.941559 2.460622 0.998956 3.188461 8.639390 0.515375 1.261555 -0.714094 -0.018939 -0.009683 0.031249 0.037801 -0.004694 -0.005942 -0.004721 0.006913 0.008599 -0.010891 0.002483 0.008408 1.620393 1.609207 0.053641 -0.390661 1.371567 -0.209886 1.880406 -0.000162 55 H 19.373199 -5.384573 12.459577 0.144392 0.868279 0.59503983E+01 0.55469208E+02 1.628554 1.523258 -1.279623 2.295599 0.994357 3.609914 10.589416 0.449333 1.462285 -0.670611 0.015021 -0.028378 0.020499 0.038094 -0.006166 -0.002783 -0.008532 -0.001318 0.011516 -0.012198 0.001805 0.010393 1.705575 1.718029 -0.429047 0.210694 1.902566 -0.258319 1.496129 -0.000143 56 H 2.211145 17.220487 10.919383 0.143079 1.063273 0.74331956E+01 0.70851475E+02 1.662805 1.554442 -0.790407 2.527553 0.999797 3.108533 8.268625 0.527142 1.219003 -0.725634 -0.017509 -0.036481 0.009769 0.041628 0.010345 -0.008613 0.001386 -0.022085 -0.009593 -0.018354 0.001425 0.016929 1.715257 1.691911 0.434404 -0.200503 2.000743 -0.170210 1.453115 -0.000369 57 H 11.060456 -5.927219 12.194480 0.154845 0.973246 0.65797440E+01 0.61200963E+02 1.600548 1.486351 -0.793826 2.533185 0.999802 3.082280 8.260152 0.522988 1.259114 -0.715459 -0.017405 0.007483 0.030409 0.035828 0.003230 -0.013315 0.004846 -0.010720 0.018943 -0.017733 0.003038 0.014696 1.653197 1.701022 -0.007158 -0.498412 1.352294 0.094185 1.906273 -0.000579 58 H -8.439618 17.018090 9.648669 0.155760 0.949154 0.66308414E+01 0.61723491E+02 1.563370 1.484739 -0.892517 2.489042 0.999455 3.083918 8.236219 0.527790 1.246703 -0.718072 0.019526 0.015633 -0.029678 0.038813 0.000314 -0.006382 -0.008000 0.008659 0.007148 -0.011249 -0.000114 0.011363 1.572151 1.575955 0.074378 -0.346474 1.381595 -0.235595 1.758902 -0.000203 59 H -10.777625 17.642958 10.240208 0.143497 0.903533 0.62025992E+01 0.58330217E+02 1.662198 1.547042 -1.266030 2.298962 0.994609 3.621772 10.615481 0.450116 1.446978 -0.673452 -0.017593 0.023554 -0.022737 0.037166 -0.004544 -0.002057 -0.009309 0.003218 0.014163 -0.012057 0.001360 0.010697 1.751129 1.886525 -0.450474 0.300802 1.809342 -0.256182 1.557521 -0.000129 60 H 11.343157 9.188375 13.079598 0.152234 0.990552 0.67076888E+01 0.61658843E+02 1.522766 1.428652 -0.788713 2.534211 0.999779 2.888444 7.288529 0.583946 1.141067 -0.745575 0.017102 -0.035803 -0.006447 0.040198 -0.004569 -0.000449 0.003630 -0.007405 -0.053906 -0.018393 0.003164 0.015229 1.555843 1.388022 -0.209821 -0.014959 2.045547 0.069666 1.233960 -0.000014 61 H -2.640259 3.115536 8.603615 0.149790 1.012469 0.69393073E+01 0.64496236E+02 1.561232 1.465745 -0.792942 2.530231 0.999770 2.941762 7.526743 0.567617 1.161000 -0.740459 -0.016205 0.036163 0.002902 0.039734 -0.003404 -0.002614 -0.000810 -0.007551 -0.055575 -0.018850 0.004503 0.014347 1.593214 1.416229 -0.216288 0.007999 2.106217 -0.000724 1.257196 -0.000010 62 H 8.039113 2.106145 8.713160 0.150354 0.977617 0.68852581E+01 0.64866948E+02 1.607084 1.522034 -0.941693 2.460563 0.998956 3.188707 8.640780 0.515280 1.261710 -0.714061 -0.002812 -0.021075 -0.031252 0.037799 -0.005822 0.002486 0.007202 0.000532 0.008614 -0.010916 0.002487 0.008429 1.620649 1.364457 -0.032966 0.067685 1.616782 0.438381 1.880708 -0.000172 63 H 6.354037 3.821360 9.449298 0.144376 0.868333 0.59508267E+01 0.55474032E+02 1.628600 1.523294 -1.279756 2.295540 0.994354 3.610009 10.589669 0.449337 1.462250 -0.670617 -0.031764 0.004710 -0.020499 0.038096 -0.004379 0.007137 0.005490 0.008781 0.011515 -0.012222 0.001804 0.010418 1.705626 2.151828 -0.275727 0.313793 1.468895 -0.112548 1.496156 -0.000149 64 H 6.554364 -4.824235 10.989492 0.143090 1.063410 0.74344730E+01 0.70867249E+02 1.663020 1.554636 -0.790387 2.527570 0.999797 3.108615 8.269264 0.527075 1.219097 -0.725614 -0.028560 -0.028669 -0.009770 0.041630 0.014985 -0.004168 0.007667 0.004173 -0.009598 -0.018352 0.001422 0.016930 1.715484 1.693615 0.435008 0.093656 1.999543 0.245815 1.453295 -0.000363 65 H 8.613313 -4.196855 9.714395 0.154838 0.973395 0.65809635E+01 0.61215199E+02 1.600720 1.486495 -0.793792 2.533190 0.999802 3.082450 8.260828 0.522959 1.259125 -0.715457 0.012854 -0.013923 -0.030410 0.035831 0.005884 -0.008996 0.010951 0.004275 0.018952 -0.017738 0.003041 0.014698 1.653382 1.395676 -0.115182 -0.254979 1.657965 0.438600 1.906505 -0.000581 66 H 0.969672 10.364727 12.260206 0.155773 0.949298 0.66322064E+01 0.61740107E+02 1.563608 1.484954 -0.892469 2.489069 0.999455 3.084175 8.237486 0.527713 1.246807 -0.718048 0.008235 0.023623 0.029675 0.038813 -0.002480 0.005430 0.008696 -0.007128 0.007152 -0.011269 -0.000109 0.011378 1.572391 1.356637 -0.003231 0.106657 1.601366 0.405283 1.759171 -0.000212 67 H 2.338123 8.368705 11.668667 0.143484 0.903610 0.62032341E+01 0.58337454E+02 1.662260 1.547095 -1.266060 2.298943 0.994607 3.621906 10.615854 0.450121 1.446929 -0.673460 0.028071 -0.008732 0.022740 0.037166 -0.004545 0.008115 0.005067 0.003196 0.014166 -0.012087 0.001364 0.010723 1.751198 2.101161 -0.374653 0.341816 1.594868 -0.198220 1.557565 -0.000134 68 H -4.062393 1.108138 8.829277 0.152231 0.990572 0.67078078E+01 0.61659622E+02 1.522731 1.428623 -0.788704 2.534210 0.999779 2.888363 7.288079 0.583982 1.141001 -0.745593 -0.039456 0.004195 0.006454 0.040200 -0.001227 -0.003570 -0.000780 0.011499 -0.053897 -0.018389 0.003164 0.015226 1.555803 2.104301 0.043444 -0.070665 1.329173 -0.009119 1.233935 -0.000003 69 H 19.219339 4.135004 3.954552 0.149724 1.013738 0.69500309E+01 0.64621469E+02 1.562764 1.467083 -0.792930 2.530221 0.999770 2.942263 7.529751 0.567234 1.161325 -0.740400 -0.014031 -0.014803 0.034124 0.039754 0.011464 -0.004068 -0.002864 -0.012737 0.033700 -0.018875 0.004520 0.014355 1.594818 1.400645 0.197347 -0.224107 1.531638 -0.328985 1.852171 -0.000006 70 H -1.842347 12.486009 16.560919 0.150331 0.977649 0.68853758E+01 0.64867057E+02 1.606984 1.521941 -0.941685 2.460550 0.998954 3.188602 8.639873 0.515360 1.261534 -0.714100 0.036398 -0.002662 -0.009872 0.037807 -0.002215 -0.002711 -0.000150 0.017049 0.012482 -0.010905 0.002494 0.008410 1.620548 2.128501 -0.046381 -0.236534 1.253587 0.008131 1.479556 -0.000162 71 H -2.690241 12.561926 18.927077 0.144367 0.868363 0.59510234E+01 0.55475861E+02 1.628579 1.523272 -1.279692 2.295565 0.994355 3.609990 10.589325 0.449365 1.462160 -0.670633 0.025106 -0.000002 0.028660 0.038101 -0.002472 0.003727 0.000669 0.019955 0.011103 -0.012211 0.001811 0.010400 1.705603 1.560458 0.001679 0.395069 1.372249 0.002384 2.184103 -0.000143 72 H 9.005088 -6.177655 13.771919 0.143090 1.063239 0.74329204E+01 0.70848003E+02 1.662760 1.554406 -0.790362 2.527587 0.999797 3.108406 8.268164 0.527153 1.218992 -0.725638 0.031008 0.026932 0.006768 0.041625 0.009890 -0.002368 0.010213 0.001168 -0.035468 -0.018352 0.001410 0.016942 1.715205 1.977967 0.487579 -0.052974 1.782384 0.038418 1.385264 -0.000363 73 H 0.120000 16.995348 12.453005 0.154829 0.973351 0.65806018E+01 0.61211053E+02 1.600674 1.486456 -0.793842 2.533172 0.999802 3.082454 8.260812 0.522965 1.259127 -0.715456 0.027107 -0.014337 -0.018531 0.035829 -0.000934 -0.008864 0.011148 0.008590 -0.023942 -0.017740 0.003047 0.014694 1.653334 1.957087 -0.139263 -0.470278 1.411253 0.134093 1.591661 -0.000580 74 H 11.613183 -0.288349 5.192403 0.155749 0.949437 0.66333355E+01 0.61752766E+02 1.563713 1.485045 -0.892544 2.489028 0.999455 3.084257 8.237639 0.527719 1.246748 -0.718062 -0.038112 -0.002499 0.006916 0.038815 0.001190 -0.002890 -0.003075 0.020855 -0.000078 -0.011263 -0.000096 0.011360 1.572499 2.048576 0.016546 -0.187199 1.227572 -0.010259 1.441347 -0.000212 75 H 12.580931 0.055683 2.922644 0.143499 0.903575 0.62028827E+01 0.58333103E+02 1.662194 1.547030 -1.266060 2.298945 0.994610 3.621773 10.615238 0.450142 1.446889 -0.673467 -0.023804 0.005713 -0.027967 0.037168 -0.002666 0.003026 -0.002124 0.020559 0.007449 -0.012073 0.001372 0.010701 1.751129 1.541929 -0.057534 0.387017 1.425920 -0.134293 2.285537 -0.000131 76 H 20.455436 6.273954 3.956743 0.152235 0.991006 0.67115206E+01 0.61703276E+02 1.523340 1.429159 -0.788694 2.534227 0.999779 2.888536 7.289460 0.583778 1.141225 -0.745544 0.005904 0.019537 0.034630 0.040197 0.010358 0.000884 0.005521 -0.013064 0.036188 -0.018399 0.003162 0.015237 1.556441 1.320466 0.170047 0.176634 1.543112 0.340669 1.805746 -0.000004 77 H -11.452008 6.849616 17.954323 0.149754 1.013122 0.69448006E+01 0.64559775E+02 1.561973 1.466397 -0.792925 2.530236 0.999771 2.941869 7.527635 0.567452 1.161114 -0.740444 -0.009280 -0.018166 -0.034119 0.039752 0.012913 0.001350 0.004800 -0.004501 0.033665 -0.018862 0.004505 0.014357 1.593987 1.392390 0.194495 0.235266 1.538466 0.320674 1.851105 -0.000002 78 H -5.502379 15.073895 5.347956 0.150344 0.977764 0.68864346E+01 0.64880028E+02 1.607163 1.522100 -0.941891 2.460466 0.998951 3.188774 8.640757 0.515307 1.261604 -0.714084 -0.014643 0.033423 0.009876 0.037803 -0.007081 -0.000748 0.002616 -0.010476 0.012483 -0.010906 0.002493 0.008413 1.620733 1.380084 -0.311092 -0.086521 2.002408 0.220331 1.479708 -0.000160 79 H -5.148207 14.299752 2.981798 0.144395 0.868308 0.59505817E+01 0.55471019E+02 1.628551 1.523246 -1.279651 2.295590 0.994356 3.609899 10.589178 0.449353 1.462217 -0.670623 -0.008368 0.023667 -0.028652 0.038093 -0.008200 0.000632 -0.003702 -0.012426 0.011092 -0.012213 0.001825 0.010387 1.705574 1.392082 -0.057844 0.129444 1.540562 -0.373251 2.184078 -0.000143 80 H 0.118191 19.079867 8.136956 0.143092 1.063193 0.74324460E+01 0.70841890E+02 1.662655 1.554309 -0.790382 2.527575 0.999797 3.108379 8.267823 0.527197 1.218918 -0.725653 0.015056 0.038213 -0.006773 0.041626 0.007320 -0.010403 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0.033341 695 O 4.354671 -3.078997 16.575598 -0.970649 56.741855 0.12808171E+04 0.38161775E+05 11.399127 10.714928 -0.315609 1.834793 0.997189 37.201124 108.020280 0.611564 0.336142 -1.160641 0.006620 -0.004663 -0.008060 0.011425 0.001036 -0.004168 0.004202 0.001032 -0.001200 -0.006560 0.001226 0.005333 12.593138 12.640583 -0.279050 -0.195191 12.336534 0.199568 12.802299 0.033344 696 O 4.589723 15.728229 5.333277 -0.970609 56.738700 0.12807299E+04 0.38158745E+05 11.399087 10.714891 -0.315194 1.834943 0.997190 37.200107 108.018720 0.611534 0.336162 -1.160617 -0.006621 0.004662 0.008090 0.011447 0.000499 -0.005090 0.002831 -0.002080 -0.001161 -0.006437 0.001147 0.005290 12.593091 12.545588 -0.312608 -0.253385 12.431585 0.117359 12.802100 0.033340 697 O -4.589506 3.245514 16.287715 -0.970609 56.738731 0.12807303E+04 0.38158755E+05 11.399084 10.714886 -0.315194 1.834943 0.997190 37.200127 108.018746 0.611534 0.336162 -1.160617 0.006615 -0.004684 0.008082 0.011446 -0.004121 0.001377 -0.001754 0.004621 0.009838 -0.006436 0.001147 0.005288 12.593090 12.640607 -0.029539 0.339059 12.512817 -0.301650 12.625845 0.033341 698 O 13.533900 9.403718 5.621160 -0.970650 56.741800 0.12808156E+04 0.38161726E+05 11.399126 10.714928 -0.315609 1.834793 0.997189 37.201102 108.020247 0.611564 0.336142 -1.160641 -0.006589 0.004692 -0.008068 0.011425 -0.004699 0.002343 -0.000432 0.001507 0.009908 -0.006561 0.001226 0.005335 12.593137 12.545757 -0.063037 0.397310 12.607852 -0.219368 12.625801 0.033338 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 9.224735 The total net atomic charge of the unit cell is 0.000001 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= 1249172 The rms potential error without charges in kcal/mol is= 15.07196 The rms potential error with partial charges in kcal/mol is= 2.82425 The RRMSE value at monopole order= 0.18738 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.81509 The RRMSE value at monopole order with cloud penetration is= 0.18678 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.54298 The RRMSE value at dipole order= 0.03603 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.52874 The RRMSE value at dipole order with cloud penetration= 0.03508 ****************************************************** 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.