670 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 16.901400 0.000000 0.000000 }, { 0.000000 34.059700 0.000000 }, { 0.000000 0.000000 18.331500 }] Ti 4.867941 5.261542 15.199380 1.765557 Ti 2.929182 5.979862 12.257357 1.758648 Ti 12.033459 28.798158 15.199380 1.768309 Ti 13.972218 28.079838 12.257357 1.760392 Ti 13.318641 11.768308 3.132120 1.768705 Ti 11.379882 11.049988 6.074143 1.761581 Ti 3.582759 22.291392 3.132120 1.768332 Ti 5.521518 23.009712 6.074143 1.760393 Zn 1.827210 0.156675 4.557211 0.864665 Zn 0.013521 0.477858 1.790804 0.367634 Zn 15.074190 33.903025 4.557211 0.864516 Zn -0.013521 33.581842 1.790804 0.636655 Zn 10.277910 16.873175 13.774289 0.864632 Zn 8.464221 16.551992 16.540696 0.367764 Zn 6.623490 17.186525 13.774289 0.864514 Zn 8.437179 17.507708 16.540696 0.636508 H 5.379716 2.333089 2.416092 0.123413 H 2.281689 1.580370 18.245342 0.095664 H 7.548165 2.649845 2.432590 0.146360 H 6.897461 3.974767 3.052195 0.147098 H 8.354362 4.032668 2.390428 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0.097470 C 0.649014 5.027212 16.795320 -0.228310 C 16.837175 6.004725 17.759557 -0.168964 C 0.216338 7.367113 17.435090 -0.159123 C 1.656337 7.677056 17.394760 -0.218293 C 2.401689 6.750633 16.404859 0.085487 C 4.172956 8.290131 15.673432 -0.121020 C 5.633237 8.600074 15.605606 0.033589 C 5.935772 9.952585 15.730260 -0.206803 C 7.247320 10.387868 15.583608 0.036621 C 8.256334 9.472003 15.310469 -0.194046 C 7.955489 8.119832 15.185815 -0.030040 C 6.643940 7.685571 15.334300 0.266411 C 9.087883 7.142319 14.943839 0.274681 C 10.502530 7.799671 14.764190 -0.520281 C 9.248446 6.151182 16.104223 -0.513431 C 8.846193 6.338510 13.607472 -0.514142 C 9.087883 13.712435 15.436956 0.119759 C 8.751545 12.373889 15.266473 -0.181694 C 7.538024 11.893647 15.748592 0.122742 C 6.662532 12.755358 16.401193 -0.180942 C 6.998870 14.090498 16.571676 0.064445 C 1.854084 1.668925 6.628670 0.653858 C 1.898027 2.718986 7.660734 -0.049422 C 1.379154 3.981579 7.391261 -0.179621 C 1.438309 4.976803 8.359164 -0.046328 C 2.014647 4.711478 9.594707 0.263903 C 2.533520 3.449566 9.864180 -0.004627 C 2.474365 2.453320 8.896277 -0.178900 C 0.823098 6.362352 8.071359 0.283057 C 0.451267 6.546274 6.527847 -0.528317 C 1.784788 7.520382 8.348165 -0.510701 C 16.424781 6.525839 8.872446 -0.507478 C 3.160562 3.119869 11.198713 -0.126349 C 5.121124 4.506098 10.678099 0.086862 C 6.158870 3.375316 10.491117 -0.217739 C 7.254081 3.753379 9.545212 -0.170567 C 7.979151 5.054459 10.047495 -0.182341 C 6.970137 6.192053 10.151985 -0.221388 C 5.819152 5.793555 11.101556 0.079431 C 5.291828 8.010841 12.007132 -0.119370 C 4.326758 9.156950 12.214278 0.023111 C 4.892279 10.419203 12.348098 -0.207330 C 4.081688 11.522737 12.586408 0.034956 C 2.704224 11.364019 12.692731 -0.209485 C 2.138534 10.101766 12.558911 -0.039403 C 2.949294 8.998232 12.318768 0.269395 C 0.586479 9.962462 12.657901 0.284151 C 16.805062 11.375940 12.740392 -0.519673 C 0.016901 9.322140 11.420524 -0.513092 C 0.233239 9.158653 13.920941 -0.511549 C 6.520560 14.450509 12.612072 0.115086 C 5.945913 13.218910 12.324267 -0.189248 C 4.737462 12.861283 12.912709 0.130690 C 4.107040 13.734915 13.788954 -0.196637 C 4.681688 14.966854 14.078592 0.076267 C 14.014641 33.112840 2.346432 0.562174 C 13.157740 32.240912 1.312535 -0.063924 C 11.962811 31.583560 1.587508 -0.167530 C 11.413515 30.721849 0.647102 -0.023916 C 12.059149 30.510679 17.765057 0.271780 C 13.254078 31.168031 17.491917 0.000621 C 13.803373 32.033148 0.098990 -0.197127 C 10.073234 30.108775 0.960571 0.279930 C 9.436052 30.439154 2.335433 -0.517011 C 8.994925 30.575393 -0.027497 -0.511789 C 10.171263 28.545435 0.821251 -0.516235 C 13.970697 31.052228 16.128054 -0.131711 C 14.770133 28.753199 16.738493 0.098285 C 16.252386 29.032488 16.795320 -0.227917 C 0.064225 28.054975 17.759557 -0.169026 C 16.685062 26.692587 17.435090 -0.159101 C 15.245063 26.382644 17.394760 -0.218385 C 14.499711 27.309067 16.404859 0.085649 C 12.728444 25.769569 15.673432 -0.121174 C 11.268163 25.459626 15.605606 0.033405 C 10.965628 24.107115 15.730260 -0.206819 C 9.654080 23.671832 15.583608 0.036504 C 8.645066 24.587697 15.310469 -0.194018 C 8.945911 25.939868 15.185815 -0.029858 C 10.257460 26.374129 15.334300 0.266567 C 7.813517 26.917381 14.943839 0.274630 C 6.398870 26.260029 14.764190 -0.520276 C 7.652954 27.908518 16.104223 -0.513430 C 8.055207 27.721190 13.607472 -0.514066 C 7.813517 20.347265 15.436956 0.122955 C 8.149855 21.685811 15.266473 -0.180917 C 9.363376 22.166053 15.748592 0.123167 C 10.238868 21.304342 16.401193 -0.179285 C 9.902530 19.969202 16.571676 0.064229 C 15.047316 32.390775 6.628670 0.653858 C 15.003373 31.340714 7.660734 -0.049087 C 15.522246 30.078121 7.391261 -0.179664 C 15.463091 29.082897 8.359164 -0.046067 C 14.886753 29.348222 9.594707 0.264131 C 14.367880 30.610134 9.864180 -0.004198 C 14.427035 31.606380 8.896277 -0.178936 C 16.078302 27.697348 8.071359 0.282996 C 16.450133 27.513426 6.527847 -0.528363 C 15.116612 26.539318 8.348165 -0.510699 C 0.476619 27.533861 8.872446 -0.507475 C 13.740838 30.939831 11.198713 -0.126870 C 11.780276 29.553602 10.678099 0.086833 C 10.742530 30.684384 10.491117 -0.217874 C 9.647319 30.306321 9.545212 -0.170510 C 8.922249 29.005241 10.047495 -0.182532 C 9.931263 27.867647 10.151985 -0.221710 C 11.082248 28.266145 11.101556 0.080736 C 11.609572 26.048859 12.007132 -0.118155 C 12.574642 24.902750 12.214278 0.023606 C 12.009121 23.640497 12.348098 -0.207409 C 12.819712 22.536963 12.586408 0.034812 C 14.197176 22.695681 12.692731 -0.209607 C 14.762866 23.957934 12.558911 -0.039572 C 13.952106 25.061468 12.318768 0.269689 C 16.314921 24.097238 12.657901 0.284184 C 0.096338 22.683760 12.740392 -0.519708 C -0.016901 24.737560 11.420524 -0.513081 C 16.668161 24.901047 13.920941 -0.511567 C 10.380840 19.609191 12.612072 0.115160 C 10.955487 20.840790 12.324267 -0.189247 C 12.163938 21.198417 12.912709 0.130718 C 12.794360 20.324785 13.788954 -0.196671 C 12.219712 19.092846 14.078592 0.076349 C 11.337459 16.082990 15.985068 0.563863 C 12.194360 15.211062 17.018965 -0.064436 C 13.389289 14.553710 16.743992 -0.167795 C 13.938585 13.691999 17.684398 -0.023993 C 13.292951 13.480829 0.566443 0.272058 C 12.098022 14.138181 0.839583 0.000588 C 11.548727 15.003298 18.232510 -0.196928 C 15.278866 13.078925 17.370929 0.279989 C 15.916048 13.409304 15.996067 -0.517054 C 16.357175 13.545543 0.027497 -0.511788 C 15.180837 11.515585 17.510249 -0.516250 C 11.381403 14.022378 2.203446 -0.131494 C 10.581967 11.723349 1.593007 0.098294 C 9.099714 12.002638 1.536180 -0.228225 C 8.386475 11.025125 0.571943 -0.169072 C 8.667038 9.662737 0.896410 -0.159085 C 10.107037 9.352794 0.936740 -0.218491 C 10.852389 10.279217 1.926641 0.085860 C 12.623656 8.739719 2.658067 -0.121070 C 14.083937 8.429776 2.725894 0.033554 C 14.386472 7.077265 2.601240 -0.206843 C 15.698020 6.641982 2.747892 0.036493 C 16.707034 7.557847 3.021031 -0.194118 C 16.406189 8.910018 3.145685 -0.029936 C 15.094640 9.344279 2.997200 0.266693 C 0.637183 9.887531 3.387661 0.274645 C 2.051830 9.230179 3.567310 -0.520309 C 0.797746 10.878668 2.227277 -0.513404 C 0.395493 10.691340 4.724028 -0.514071 C 0.637183 3.317415 2.894544 0.119655 C 0.300845 4.655961 3.065027 -0.181759 C 15.988724 5.136203 2.582908 0.122758 C 15.113232 4.274492 1.930307 -0.181002 C 15.449570 2.939352 1.759824 0.064374 C 10.304784 15.360925 11.702830 0.653827 C 10.348727 14.310864 10.670766 -0.048818 C 9.829854 13.048271 10.940239 -0.179945 C 9.889009 12.053047 9.972336 -0.045925 C 10.465347 12.318372 8.736793 0.263565 C 10.984220 13.580284 8.467320 -0.004134 C 10.925065 14.576530 9.435223 -0.178886 C 9.273798 10.667498 10.260141 0.282947 C 8.901967 10.483576 11.803653 -0.528286 C 10.235488 9.509468 9.983335 -0.510725 C 7.974081 10.504011 9.459054 -0.507472 C 11.611262 13.909981 7.132787 -0.126198 C 13.571824 12.523752 7.653401 0.087508 C 14.609570 13.654534 7.840383 -0.217884 C 15.704781 13.276471 8.786288 -0.170597 C 16.429851 11.975391 8.284005 -0.182412 C 15.420837 10.837797 8.179515 -0.221643 C 14.269852 11.236295 7.229944 0.080327 C 13.742528 9.019009 6.324367 -0.118723 C 12.777458 7.872900 6.117222 0.023143 C 13.342979 6.610647 5.983402 -0.207292 C 12.532388 5.507113 5.745092 0.034840 C 11.154924 5.665831 5.638769 -0.209594 C 10.589234 6.928084 5.772589 -0.039432 C 11.399994 8.031618 6.012732 0.269626 C 9.037179 7.067388 5.673599 0.284175 C 8.354362 5.653910 5.591107 -0.519721 C 8.467601 7.707710 6.910975 -0.513093 C 8.683939 7.871197 4.410559 -0.511508 C 14.971260 2.579341 5.719428 0.115042 C 14.396613 3.810940 6.007233 -0.189263 C 13.188162 4.168567 5.418791 0.130709 C 12.557740 3.294935 4.542546 -0.196676 C 13.132388 2.062996 4.252908 0.076208 C 5.563941 17.976710 15.985068 0.562173 C 4.707040 18.848638 17.018965 -0.063892 C 3.512111 19.505990 16.743992 -0.167523 C 2.962815 20.367701 17.684398 -0.023914 C 3.608449 20.578871 0.566443 0.271764 C 4.803378 19.921519 0.839583 0.000618 C 5.352673 19.056402 18.232510 -0.197093 C 1.622534 20.980775 17.370929 0.279927 C 0.985352 20.650396 15.996067 -0.517008 C 0.544225 20.514157 0.027497 -0.511779 C 1.720563 22.544115 17.510249 -0.516245 C 5.519997 20.037322 2.203446 -0.131710 C 6.319433 22.336351 1.593007 0.098261 C 7.801686 22.057062 1.536180 -0.227907 C 8.514925 23.034575 0.571943 -0.169021 C 8.234362 24.396963 0.896410 -0.159105 C 6.794363 24.706906 0.936740 -0.218385 C 6.049011 23.780483 1.926641 0.085648 C 4.277744 25.319981 2.658067 -0.121175 C 2.817463 25.629924 2.725894 0.033412 C 2.514928 26.982435 2.601240 -0.206826 C 1.203380 27.417718 2.747892 0.036485 C 0.194366 26.501853 3.021031 -0.194012 C 0.495211 25.149682 3.145685 -0.029844 C 1.806760 24.715421 2.997200 0.266585 C 16.264217 24.172169 3.387661 0.274623 C 14.849570 24.829521 3.567310 -0.520279 C 16.103654 23.181032 2.227277 -0.513425 C 16.505907 23.368360 4.724028 -0.514061 C 16.264217 30.742285 2.894544 0.122963 C 16.600555 29.403739 3.065027 -0.180898 C 0.912676 28.923497 2.582908 0.123187 C 1.788168 29.785208 1.930307 -0.179279 C 1.451830 31.120348 1.759824 0.064197 C 6.596616 18.698775 11.702830 0.653856 C 6.552673 19.748836 10.670766 -0.049056 C 7.071546 21.011429 10.940239 -0.179655 C 7.012391 22.006653 9.972336 -0.046067 C 6.436053 21.741328 8.736793 0.264119 C 5.917180 20.479416 8.467320 -0.004187 C 5.976335 19.483170 9.435223 -0.178902 C 7.627602 23.392202 10.260141 0.282997 C 7.999433 23.576124 11.803653 -0.528362 C 6.665912 24.550232 9.983335 -0.510705 C 8.927319 23.555689 9.459054 -0.507473 C 5.290138 20.149719 7.132787 -0.126879 C 3.329576 21.535948 7.653401 0.086803 C 2.291830 20.405166 7.840383 -0.217858 C 1.196619 20.783229 8.786288 -0.170501 C 0.471549 22.084309 8.284005 -0.182533 C 1.480563 23.221903 8.179515 -0.221713 C 2.631548 22.823405 7.229944 0.080733 C 3.158872 25.040691 6.324367 -0.118158 C 4.123942 26.186800 6.117222 0.023616 C 3.558421 27.449053 5.983402 -0.207404 C 4.369012 28.552587 5.745092 0.034787 C 5.746476 28.393869 5.638769 -0.209622 C 6.312166 27.131616 5.772589 -0.039567 C 5.501406 26.028082 6.012732 0.269704 C 7.864221 26.992312 5.673599 0.284183 C 8.547038 28.405790 5.591107 -0.519713 C 8.433799 26.351990 6.910975 -0.513078 C 8.217461 26.188503 4.410559 -0.511563 C 1.930140 31.480359 5.719428 0.115157 C 2.504787 30.248760 6.007233 -0.189245 C 3.713238 29.891133 5.418791 0.130730 C 4.343660 30.764765 4.542546 -0.196676 C 3.769012 31.996704 4.252908 0.076309 N 2.863097 4.489068 15.741259 -0.493659 N 3.885632 6.934555 16.344365 -0.445644 N 4.074928 4.195814 11.660667 -0.494413 N 4.762815 6.847021 11.226211 -0.401549 N 8.210700 14.570740 16.089558 -0.204505 N 5.890138 15.324481 13.490151 -0.245006 N 14.038303 29.570632 15.741259 -0.498324 N 13.015768 27.125145 16.344365 -0.443286 N 12.826472 29.863886 11.660667 -0.494079 N 12.138585 27.212679 11.226211 -0.409604 N 8.690700 19.488960 16.089558 -0.229328 N 11.011262 18.735219 13.490151 -0.245098 N 11.313797 12.540782 2.590241 -0.499010 N 12.336332 10.095295 1.987135 -0.445068 N 12.525628 12.834036 6.670833 -0.498468 N 13.213515 10.182829 7.105289 -0.404336 N 16.661400 2.459110 2.241942 -0.204566 N 14.340838 1.705369 4.841349 -0.245058 N 5.587603 21.518918 2.590241 -0.498168 N 4.565068 23.964405 1.987135 -0.443313 N 4.375772 21.225664 6.670833 -0.493912 N 3.687885 23.876871 7.105289 -0.409610 N 0.240000 31.600590 2.241942 -0.229355 N 2.560562 32.354331 4.841349 -0.245120 O 2.034929 0.136239 1.856981 -0.542166 O 3.412393 0.997949 3.481152 -0.465763 O 5.335772 4.424355 16.883311 -0.638987 O 6.336335 6.379382 15.220644 -0.588477 O 2.361126 0.670976 6.758824 -0.580414 O 1.341971 1.866472 5.541612 -0.625083 O 2.105914 5.646076 10.551611 -0.640423 O 2.415210 7.781960 12.280272 -0.589834 O 3.992111 5.961469 13.744959 -1.051054 O 14.866471 33.923461 1.856981 -0.544499 O 13.489007 33.061751 3.481152 -0.465292 O 11.565628 29.635345 16.883311 -0.636471 O 10.565065 27.680318 15.220644 -0.588594 O 14.540274 33.388724 6.758824 -0.580366 O 15.559429 32.193228 5.541612 -0.624979 O 14.795486 28.413624 10.551611 -0.639520 O 14.486190 26.277740 12.280272 -0.589708 O 12.909289 28.098231 13.744959 -1.053393 O 10.485629 16.893611 16.474519 -0.542143 O 11.863093 16.031901 14.850348 -0.465802 O 13.786472 12.605495 1.448188 -0.637343 O 14.787035 10.650468 3.110856 -0.588974 O 10.811826 16.358874 11.572676 -0.580277 O 9.792671 15.163378 12.789888 -0.625141 O 10.556614 11.383774 7.779889 -0.638265 O 10.865910 9.247890 6.051228 -0.590301 O 12.442811 11.068381 4.586541 -1.052980 O 6.415771 17.166089 16.474519 -0.544500 O 5.038307 18.027799 14.850348 -0.465319 O 3.114928 21.454205 1.448188 -0.636457 O 2.114365 23.409232 3.110856 -0.588571 O 6.089574 17.700826 11.572676 -0.580348 O 7.108729 18.896322 12.789888 -0.624973 O 6.344786 22.675926 7.779889 -0.639512 O 6.035490 24.811810 6.051228 -0.589701 O 4.458589 22.991319 4.586541 -1.053406 O 0.000000 0.000000 3.660801 -0.921290 O 8.450700 17.029850 14.670699 -0.921305 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 Ti 4.867941 5.261542 15.199380 1.765557 53.594386 0.81242489E+03 0.21162381E+05 11.161754 8.748430 1.014432 2.244260 0.997847 39.557595 100.418991 0.665605 0.353271 -1.170134 0.045030 -0.033795 -0.103168 0.117531 -0.001761 0.043227 0.052998 -0.078491 0.058593 -0.076845 -0.007161 0.084006 14.416842 11.513998 2.451178 0.270821 12.136994 -6.446475 19.599535 0.019987 2 Ti 2.929182 5.979862 12.257357 1.758648 54.943239 0.82940198E+03 0.21718083E+05 11.352964 8.845252 1.003329 2.237334 0.997766 39.797606 101.315826 0.661246 0.353742 -1.169665 -0.063238 -0.007794 0.104644 0.122516 0.041082 -0.000384 -0.068362 -0.010110 0.027850 -0.077734 -0.004943 0.082678 14.874250 9.889264 0.136230 4.878837 12.597393 4.747605 22.136094 -0.019482 3 Ti 12.033459 28.798158 15.199380 1.768309 53.544285 0.81149280E+03 0.21132408E+05 11.156208 8.744414 1.008242 2.242823 0.997810 39.526205 100.331547 0.665631 0.353352 -1.170047 -0.044823 0.034624 -0.103239 0.117755 -0.001980 -0.041634 -0.052465 -0.088140 0.048751 -0.078038 -0.006399 0.084436 14.409807 11.509323 2.453315 -0.265860 12.131343 6.443063 19.588756 -0.021627 4 Ti 13.972218 28.079838 12.257357 1.760392 54.813823 0.82726162E+03 0.21647814E+05 11.335666 8.834302 1.004369 2.238701 0.997698 39.745003 101.145110 0.661610 0.353780 -1.169646 0.063188 0.007871 0.105190 0.122962 0.041407 -0.000080 0.068405 -0.009069 0.027893 -0.078357 -0.004114 0.082471 14.847994 9.873913 0.134505 -4.866024 12.575691 -4.734675 22.094378 -0.001772 5 Ti 13.318641 11.768308 3.132120 1.768705 53.523960 0.81110521E+03 0.21119947E+05 11.154232 8.743036 1.007483 2.242981 0.997773 39.511427 100.290832 0.665598 0.353410 -1.169990 0.044784 0.034644 0.103570 0.118037 0.002366 -0.042968 0.053040 -0.087137 0.049904 -0.079190 -0.005876 0.085066 14.406865 11.507877 -2.451762 -0.267270 12.127315 -6.440080 19.585402 -0.024070 6 Ti 11.379882 11.049988 6.074143 1.761581 54.836106 0.82756752E+03 0.21658005E+05 11.338896 8.835941 1.003190 2.238199 0.997692 39.747290 101.158851 0.661542 0.353780 -1.169636 -0.063516 0.008771 -0.105230 0.123226 -0.045995 -0.000096 -0.068709 -0.014724 0.020113 -0.080520 -0.005147 0.085667 14.853401 9.875651 -0.133140 -4.866458 12.582179 4.738965 22.102372 -0.020812 7 Ti 3.582759 22.291392 3.132120 1.768332 53.536352 0.81136833E+03 0.21128258E+05 11.154909 8.743594 1.008598 2.242949 0.997811 39.524626 100.323853 0.665683 0.353340 -1.170062 -0.044842 -0.034637 0.103258 0.117783 0.001984 0.041617 -0.052498 -0.088140 0.048740 -0.078032 -0.006429 0.084461 14.407652 11.507853 -2.452792 0.265931 12.129740 6.441797 19.585363 -0.021612 8 Ti 5.521518 23.009712 6.074143 1.760393 54.809664 0.82719929E+03 0.21645735E+05 11.335022 8.833920 1.004544 2.238758 0.997699 39.744241 101.141516 0.661631 0.353776 -1.169652 0.063190 -0.007864 -0.105200 0.122971 -0.041403 0.000063 0.068406 -0.009075 0.027878 -0.078346 -0.004132 0.082478 14.846794 9.873390 -0.134537 4.865589 12.574842 -4.734138 22.092149 -0.001759 9 Zn 1.827210 0.156675 4.557211 0.864665 91.515879 0.19565981E+04 0.62999712E+05 16.838430 14.562379 0.328996 1.963902 0.997386 46.655159 128.378539 0.468031 0.406438 -1.138645 -0.067257 0.062555 0.003928 0.091935 0.056067 -0.020366 -0.019095 0.125386 0.097203 -0.101169 0.019532 0.081638 21.394327 15.159529 -3.289272 0.316313 29.323511 2.927521 19.699940 -0.002268 10 Zn 0.013521 0.477858 1.790804 0.367634 88.466607 0.12912872E+04 0.39609838E+05 17.578768 12.670389 -0.044201 1.696322 0.999910 67.145902 216.115031 0.428290 0.466217 -1.040942 -0.010425 -0.071757 0.326103 0.334068 -0.005294 0.008973 -0.107310 0.274220 -1.549769 -0.534230 0.138583 0.395647 24.919112 19.579515 4.183208 -0.737392 42.303146 -1.526489 12.874674 0.350353 11 Zn 15.074190 33.903025 4.557211 0.864516 91.565008 0.19573452E+04 0.63030533E+05 16.845549 14.565575 0.328673 1.963733 0.997386 46.662995 128.411986 0.467954 0.406461 -1.138615 0.067055 -0.061813 0.003941 0.091284 0.056991 0.020871 0.017396 0.125067 0.097282 -0.101401 0.019498 0.081904 21.407562 15.167815 -3.286704 -0.315628 29.339413 -2.922079 19.715458 -0.002077 12 Zn -0.013521 33.581842 1.790804 0.636655 79.656254 0.11359090E+04 0.33711567E+05 16.463799 11.921413 -0.092255 1.711164 0.999966 62.448779 197.073760 0.439873 0.469184 -1.040310 0.010375 0.098603 0.311435 0.326836 -0.008085 -0.006343 0.070194 0.249302 -1.448810 -0.491076 0.124605 0.366471 23.237727 18.288173 3.801549 0.687565 39.349109 1.371045 12.075898 0.327508 13 Zn 10.277910 16.873175 13.774289 0.864632 91.516886 0.19566348E+04 0.63001152E+05 16.838522 14.562487 0.329023 1.963904 0.997386 46.655735 128.380131 0.468031 0.406436 -1.138646 -0.067257 -0.062567 -0.003922 0.091943 -0.056082 0.020317 -0.019092 0.125320 0.097139 -0.101146 0.019554 0.081593 21.394575 15.159274 3.288386 -0.316472 29.323401 2.927190 19.701049 -0.002065 14 Zn 8.464221 16.551992 16.540696 0.367764 88.453210 0.12910822E+04 0.39601731E+05 17.576765 12.669220 -0.044068 1.696389 0.999910 67.139183 216.084015 0.428320 0.466205 -1.040956 -0.010360 0.071693 -0.325966 0.333918 0.005271 -0.008871 -0.107514 0.274159 -1.548806 -0.533984 0.138531 0.395453 24.915495 19.576677 -4.184189 0.737722 42.296033 -1.527914 12.873775 0.350421 15 Zn 6.623490 17.186525 13.774289 0.864514 91.564423 0.19573618E+04 0.63031223E+05 16.845476 14.565661 0.328663 1.963729 0.997386 46.663181 128.412809 0.467952 0.406463 -1.138613 0.067047 0.061814 -0.003941 0.091279 -0.056980 -0.020874 0.017397 0.125036 0.097285 -0.101383 0.019493 0.081891 21.406768 15.167741 3.285883 0.315776 29.337035 -2.921766 19.715528 -0.002071 16 Zn 8.437179 17.507708 16.540696 0.636508 79.661069 0.11360137E+04 0.33715290E+05 16.463944 11.921606 -0.092020 1.711201 0.999966 62.452000 197.082625 0.439891 0.469156 -1.040331 0.010409 -0.098634 -0.311502 0.326911 0.008066 0.006426 0.070057 0.249260 -1.448911 -0.491079 0.124612 0.366467 23.237575 18.287898 -3.802331 -0.687305 39.348717 1.369918 12.076110 0.327695 17 H 5.379716 2.333089 2.416092 0.123413 1.150689 0.86481420E+01 0.85897922E+02 1.751165 1.669521 -1.288816 2.268628 0.995178 3.526590 9.680804 0.510216 1.208627 -0.724763 0.015955 -0.006336 0.035073 0.039049 0.003600 0.008104 -0.007179 0.001508 0.027401 -0.013372 -0.001009 0.014381 1.777755 1.861866 0.149465 0.289692 1.517277 -0.189005 1.954121 0.000164 18 H 2.281689 1.580370 18.245342 0.095664 1.697941 0.14153835E+02 0.16246242E+03 2.450221 2.269134 -1.745994 2.028844 0.990038 4.630614 14.658323 0.391156 1.364198 -0.688206 -0.017542 -0.011763 -0.006641 0.022140 -0.013999 -0.004653 -0.005405 -0.013280 0.044866 -0.024165 0.007532 0.016633 2.592295 2.897442 0.836001 -0.127304 2.639202 -0.354661 2.240240 0.011540 19 H 7.548165 2.649845 2.432590 0.146360 1.155641 0.89040600E+01 0.87926015E+02 1.687841 1.639272 -1.023486 2.387028 0.998770 3.265445 8.562981 0.548065 1.131736 -0.746500 -0.002488 -0.014606 -0.005724 0.015884 0.001797 0.000082 0.000854 -0.008993 0.001257 -0.005053 0.000254 0.004799 1.699911 1.505614 -0.039542 0.070040 2.176529 -0.117855 1.417589 -0.000003 20 H 6.897461 3.974767 3.052195 0.147098 1.090903 0.84220139E+01 0.82643370E+02 1.670091 1.631105 -0.933758 2.434133 0.998920 3.308928 8.867466 0.526908 1.184621 -0.732429 -0.014077 0.008579 0.003581 0.016870 -0.003685 -0.003649 -0.000458 0.003809 -0.002454 -0.005216 -0.000684 0.005899 1.667127 1.629177 -0.040575 -0.196271 1.467364 0.247398 1.904841 0.000001 21 H 8.354362 4.032668 2.390428 0.149043 1.102773 0.81423879E+01 0.79270283E+02 1.684321 1.602559 -1.015300 2.394411 0.998769 3.309914 8.850585 0.531912 1.182789 -0.732320 0.010280 0.007474 -0.005028 0.013668 0.002594 0.001136 -0.002205 0.003643 -0.005646 -0.004542 0.000431 0.004111 1.742069 2.182952 0.368814 0.242700 1.510590 0.094508 1.532666 0.000012 22 H 7.992672 2.510200 0.021998 0.140859 1.167429 0.89813844E+01 0.88921623E+02 1.703403 1.649306 -0.986007 2.398862 0.999227 3.287450 8.644688 0.544693 1.135770 -0.745500 -0.005236 -0.011453 0.004824 0.013486 0.002051 -0.002438 -0.001430 -0.005108 0.001682 -0.004337 -0.000032 0.004369 1.718249 1.439543 -0.166383 -0.006896 2.324352 -0.075576 1.390853 -0.000010 23 H 8.763376 3.899836 0.205313 0.145165 1.150502 0.88431103E+01 0.87540416E+02 1.710015 1.655451 -0.970155 2.414146 0.998967 3.308842 8.807259 0.532407 1.162140 -0.738467 0.006301 0.008823 0.005687 0.012243 0.002284 -0.001294 0.002742 0.003902 -0.002196 -0.004863 0.001493 0.003370 1.732183 2.167654 0.297850 0.150994 1.533586 0.026281 1.495309 0.000007 24 H 7.652954 3.746567 17.394760 0.147000 1.238287 0.97588405E+01 0.10040390E+03 1.886435 1.808620 -1.286828 2.265546 0.996661 3.643531 10.347262 0.473616 1.256978 -0.714107 -0.012986 0.009033 -0.010612 0.019049 -0.002113 -0.001102 0.001161 -0.001412 0.008235 -0.003609 -0.000042 0.003651 1.911065 1.672896 -0.079544 0.205770 1.667560 -0.391508 2.392739 0.000039 25 H 6.351546 5.742465 18.278339 0.165972 0.995730 0.75261836E+01 0.74163573E+02 1.768734 1.695473 -1.364369 2.249358 0.993737 3.744540 11.175434 0.433962 1.432315 -0.676264 -0.009189 -0.002939 -0.020664 0.022805 0.000926 0.000059 -0.004382 -0.003196 0.005926 -0.003667 -0.002099 0.005766 1.809482 1.650347 -0.014620 0.419114 1.525190 -0.237535 2.252908 -0.000238 26 H 7.624222 5.905952 0.901910 0.145742 1.020401 0.76285390E+01 0.73828900E+02 1.666338 1.605314 -0.844747 2.473004 0.999656 3.375954 9.310590 0.499587 1.266806 -0.712436 0.010239 -0.001680 -0.002009 0.010569 -0.000196 0.000524 -0.001096 0.000982 -0.014332 -0.004983 0.001990 0.002993 1.708288 2.080800 0.432489 0.123393 1.619162 0.029626 1.424902 0.000008 27 H 6.152110 5.868486 1.528847 0.142769 1.114080 0.88821318E+01 0.88206904E+02 1.689205 1.673765 -0.896597 2.440322 0.999628 3.316120 8.900983 0.521456 1.182778 -0.733696 -0.008577 -0.002462 0.007475 0.011640 0.000026 -0.003954 -0.002242 -0.000670 0.005666 -0.004403 -0.000784 0.005187 1.665885 1.660645 -0.113725 -0.268027 1.492384 0.184383 1.844627 -0.000020 28 H 3.429294 2.499982 15.438789 0.104727 1.465577 0.11818143E+02 0.12615880E+03 2.060097 1.955214 -0.853604 2.459114 0.998739 3.565455 9.950361 0.473006 1.213028 -0.728450 0.013851 -0.021739 -0.021933 0.033845 -0.008115 0.000024 0.005015 -0.015106 0.000544 -0.011556 -0.001145 0.012700 2.086083 1.824488 -0.237911 -0.397905 1.970617 0.398010 2.463145 -0.000341 29 H 2.018027 2.632815 16.192214 0.117247 1.326946 0.10882565E+02 0.11473144E+03 1.985766 1.924049 -0.829037 2.481059 0.998576 3.552694 10.118773 0.455431 1.275652 -0.713505 -0.030864 -0.005798 0.001535 0.031442 -0.003964 0.006129 -0.000551 0.002281 0.005058 -0.006794 -0.001335 0.008129 1.990581 2.328497 0.304000 -0.072957 1.915134 -0.059943 1.728114 0.004739 30 H 2.519999 5.115767 17.640402 0.069919 1.278024 0.11342359E+02 0.12181482E+03 1.958604 1.974712 -1.215913 2.277187 0.992428 4.106284 12.124001 0.442358 1.289244 -0.705819 0.018365 -0.005762 0.033777 0.038876 0.000796 0.002503 0.003544 0.007840 0.012485 -0.007115 0.000419 0.006696 1.968413 1.850988 -0.201049 0.182638 1.860337 -0.319267 2.193914 0.013100 31 H 0.501972 4.097382 17.101456 0.097415 1.280426 0.10345266E+02 0.10765475E+03 1.915778 1.854469 -0.822813 2.464484 0.998131 3.675115 10.386786 0.472157 1.246604 -0.717893 0.002213 -0.021425 0.014421 0.025921 -0.003567 -0.001662 -0.004654 0.001011 -0.004646 -0.006962 0.001791 0.005170 1.943297 1.654762 0.122756 -0.160423 2.488519 -0.366330 1.686610 0.000249 32 H 0.261972 5.115767 15.887911 0.098610 1.482968 0.13011446E+02 0.14214482E+03 2.055386 2.035833 -0.992786 2.383432 0.997312 3.737292 10.518902 0.469365 1.194511 -0.731942 -0.008328 0.008444 -0.018164 0.021693 -0.003260 0.005251 -0.000576 0.009568 -0.014975 -0.007017 -0.003062 0.010080 2.043234 1.864090 -0.033707 0.306696 1.702520 -0.102383 2.563091 0.000306 33 H 15.860274 5.851456 17.713728 0.092901 1.224278 0.96944731E+01 0.97714618E+02 1.746322 1.705146 -0.689135 2.522372 0.999199 3.438751 9.087928 0.540307 1.124684 -0.748232 -0.027189 0.003240 -0.009882 0.029110 -0.001028 0.003958 0.002861 0.008750 -0.020974 -0.009094 0.000225 0.008869 1.768695 2.359109 0.155753 -0.154893 1.453046 -0.060937 1.493929 0.000216 34 H 0.229859 5.820803 0.355631 0.083423 1.120025 0.90940639E+01 0.93058119E+02 1.834526 1.798120 -1.246611 2.263595 0.992683 4.073061 12.005245 0.448951 1.333247 -0.695126 0.017051 0.001176 0.021327 0.027331 -0.001674 0.005253 0.000746 -0.008050 0.009687 -0.008390 0.002721 0.005669 1.874070 1.502794 -0.009564 -0.101709 1.569712 -0.297656 2.549704 0.000079 35 H 16.683372 7.952940 18.106023 0.096515 1.157114 0.87343260E+01 0.87451456E+02 1.810462 1.714145 -0.838540 2.461198 0.997828 3.640238 10.215707 0.484921 1.261529 -0.713089 -0.009170 0.010845 0.025361 0.029067 0.000387 -0.005644 0.006540 0.001642 -0.009373 -0.009939 0.002023 0.007916 1.875945 1.770813 -0.365786 -0.501689 1.805515 0.412699 2.051509 -0.000270 36 H 16.720555 7.574877 16.553344 0.092037 1.166353 0.93342382E+01 0.94239199E+02 1.763416 1.729147 -0.806706 2.473452 0.998188 3.569340 9.790020 0.505053 1.201203 -0.727882 -0.005707 -0.003379 -0.025550 0.026397 0.005428 0.005328 -0.003296 0.005518 0.003046 -0.009675 0.002212 0.007462 1.778104 1.584888 -0.128012 0.206178 1.531463 -0.318926 2.217963 -0.000026 37 H 2.041689 7.571471 -0.031164 0.101021 1.149618 0.95885286E+01 0.98066664E+02 1.786553 1.788193 -0.888086 2.437991 0.997816 3.662258 10.317332 0.478882 1.250570 -0.716127 0.005489 -0.010530 0.020815 0.023964 -0.000138 -0.000301 -0.002350 0.007268 0.013036 -0.006329 0.001446 0.004883 1.777187 1.608598 -0.028316 0.092838 1.455992 -0.044502 2.266973 -0.000137 38 H 1.781408 8.620510 17.119788 0.094472 1.222921 0.98720239E+01 0.10135759E+03 1.834105 1.791407 -0.893030 2.427760 0.997874 3.686050 10.289068 0.489376 1.219027 -0.723180 -0.001565 0.020823 -0.012266 0.024218 -0.000230 -0.003261 -0.004348 -0.003045 -0.016937 -0.008303 0.002123 0.006180 1.838991 1.672295 0.119442 -0.198099 2.165506 -0.284688 1.679173 0.000174 39 H 2.034929 6.924337 15.491951 0.051004 1.237929 0.10596255E+02 0.11254983E+03 1.946034 1.926121 -1.364033 2.192896 0.990073 4.375539 13.099819 0.439205 1.312943 -0.698445 -0.005790 0.007918 -0.034131 0.035513 0.002264 -0.005670 -0.005701 0.002846 -0.000844 -0.007263 -0.002052 0.009315 1.995795 1.804275 -0.023991 0.042168 1.725664 -0.311231 2.457445 -0.006431 40 H 3.801125 8.283319 14.755024 0.109300 1.006635 0.79961101E+01 0.80141583E+02 1.782322 1.744423 -1.442855 2.180344 0.990922 4.145902 12.552736 0.428224 1.427106 -0.675655 -0.012040 -0.012321 -0.031628 0.036015 0.002729 0.002633 0.006593 0.001483 0.012016 -0.006966 -0.002351 0.009317 1.835189 1.684553 0.086199 0.243053 1.455975 -0.034856 2.365040 -0.005811 41 H 3.713238 9.005385 16.179382 0.109165 1.125067 0.89909801E+01 0.90659005E+02 1.780743 1.745340 -0.886882 2.446459 0.998075 3.575454 10.063469 0.478099 1.270528 -0.711951 -0.011259 0.018242 0.022017 0.030730 0.001329 -0.002397 0.004142 -0.010986 0.004771 -0.007491 -0.000083 0.007574 1.800300 1.938829 -0.026983 -0.318793 1.751895 0.176124 1.710175 -0.001892 42 H 5.244504 10.578943 15.915408 0.117335 1.118358 0.86980951E+01 0.86937047E+02 1.757488 1.708396 -1.071609 2.367751 0.997187 3.548379 9.926404 0.487014 1.258300 -0.714048 -0.026429 0.021994 0.005152 0.034767 -0.004452 -0.004239 0.003578 0.003941 -0.032454 -0.012203 0.000573 0.011630 1.763461 1.897154 -0.113742 -0.031361 1.978647 0.094870 1.414581 0.000018 43 H 9.153798 9.768322 15.211479 0.115800 1.092207 0.83613469E+01 0.83420280E+02 1.773239 1.706179 -1.274916 2.268294 0.995227 3.743689 10.742542 0.470226 1.305582 -0.701812 0.032766 0.009371 -0.002769 0.034192 0.006225 -0.001914 0.001641 0.005311 -0.039378 -0.013583 0.000234 0.013349 1.811840 2.126599 0.169109 -0.067188 1.812977 -0.005139 1.495946 0.000037 44 H 10.472107 8.436588 14.019931 0.145889 1.067267 0.80495737E+01 0.78344464E+02 1.659297 1.603594 -1.033074 2.385168 0.998373 3.357781 9.053354 0.525319 1.197974 -0.728105 -0.007094 0.005667 -0.012850 0.015735 0.000137 0.002570 -0.002873 0.000732 0.006035 -0.003786 -0.000808 0.004594 1.675467 1.435285 -0.023833 -0.001644 1.652767 -0.424572 1.938350 -0.000012 45 H 11.165065 7.104853 14.571709 0.159151 1.049895 0.77370737E+01 0.73535602E+02 1.566323 1.514709 -0.918674 2.450838 0.999257 3.060954 7.794842 0.579525 1.112020 -0.752131 0.005658 -0.012433 -0.003270 0.014046 -0.000637 -0.001421 0.001283 -0.000035 -0.009272 -0.003713 0.000910 0.002803 1.578726 1.837940 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0.77396489E+01 0.75156649E+02 1.690604 1.622214 -0.908309 2.461239 0.998806 3.317831 9.158196 0.494691 1.275047 -0.711461 0.023963 -0.021199 -0.018783 0.037101 -0.000713 -0.011199 0.002841 0.008987 -0.030859 -0.015640 0.000743 0.014897 1.719577 1.576575 -0.178784 -0.200154 1.937771 0.227945 1.644383 0.000357 55 H 5.832673 12.424979 16.731160 0.127607 1.112648 0.82965512E+01 0.80960739E+02 1.678550 1.612740 -0.896453 2.456028 0.998850 3.263920 8.671175 0.533909 1.175608 -0.735157 -0.032313 -0.013424 0.014015 0.037693 0.002163 -0.015168 0.004992 0.007094 -0.029841 -0.019848 0.002782 0.017066 1.707590 1.938674 0.320630 -0.156240 1.738879 -0.070117 1.445216 -0.000020 56 H 6.398870 14.679731 17.017131 0.108919 1.382374 0.10478203E+02 0.10959217E+03 2.044356 1.891606 -1.003684 2.407266 0.997219 3.558281 10.144088 0.457307 1.280578 -0.711747 -0.040770 0.027644 0.023511 0.054582 -0.002394 -0.022483 0.003002 0.013119 -0.036444 -0.025504 -0.000890 0.026394 2.148003 1.983605 -0.512499 -0.271751 2.670608 0.359069 1.789796 0.001659 57 H 0.985352 4.162095 6.546179 0.113289 1.143609 0.84728288E+01 0.85229162E+02 1.854523 1.734726 -1.487386 2.167704 0.992347 3.941221 11.538940 0.457174 1.331879 -0.694911 -0.012453 0.006662 -0.031645 0.034654 -0.002457 0.004415 -0.003259 -0.001750 0.019472 -0.006233 -0.003159 0.009392 1.938461 1.675866 -0.168641 0.497569 1.811516 -0.051541 2.328002 -0.000073 58 H 2.827604 1.590588 9.081425 0.120595 1.353147 0.10600257E+02 0.11017048E+03 1.925005 1.831596 -1.283028 2.267652 0.995551 3.565535 9.832310 0.496573 1.186791 -0.732125 0.012363 -0.033468 0.006600 0.036284 -0.006047 0.005593 -0.007643 -0.010972 0.003223 -0.009442 -0.004785 0.014226 1.948785 1.598865 -0.222921 0.189030 2.463140 0.027080 1.784349 -0.000251 59 H 16.732386 5.837833 6.254708 0.134798 0.961490 0.72780671E+01 0.70985590E+02 1.710055 1.651882 -1.227169 2.287597 0.995204 3.844220 11.343792 0.446662 1.405961 -0.680699 -0.007319 -0.013612 0.003472 0.015841 0.003899 -0.000221 0.000316 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0.96832134E+02 1.850728 1.768931 -1.161461 2.330143 0.997389 3.468174 9.643529 0.488174 1.233056 -0.720977 0.012640 -0.003614 0.013384 0.018761 -0.000174 -0.000989 -0.003303 0.004080 0.006170 -0.004748 0.000842 0.003906 1.892188 1.627893 -0.055883 0.327157 1.487968 0.006716 2.560702 -0.000043 66 H 15.777457 5.844645 8.586475 0.142886 1.146086 0.88080678E+01 0.87430599E+02 1.731587 1.671587 -0.975831 2.407206 0.999037 3.353132 9.046178 0.518698 1.189621 -0.731448 -0.003391 -0.011089 -0.006985 0.013537 0.003462 -0.001145 0.004362 -0.002224 -0.000912 -0.005997 0.000418 0.005579 1.749736 1.889068 0.391481 0.296024 1.761994 0.265050 1.598145 -0.000013 67 H 16.052950 7.418203 8.714795 0.148930 1.001665 0.74558112E+01 0.72011995E+02 1.670244 1.606672 -0.852764 2.476731 0.999189 3.391550 9.458132 0.488434 1.298346 -0.705447 0.000028 0.012925 -0.002878 0.013241 -0.002345 -0.002092 -0.000572 0.001148 -0.010107 -0.004394 0.000060 0.004334 1.689464 1.578991 -0.400936 0.128742 2.043040 -0.096228 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0.012488 -0.007624 -0.000678 0.008301 2.043092 2.220960 0.072214 0.452395 1.679117 0.049393 2.229200 -0.012314 71 H 6.552673 3.147116 11.369196 0.096194 1.482904 0.12952814E+02 0.14106429E+03 2.036819 2.015998 -0.986920 2.385254 0.997273 3.725112 10.400640 0.477976 1.176650 -0.736164 0.014029 0.000585 0.016368 0.021565 -0.003889 0.002741 -0.001236 0.009358 -0.013649 -0.005247 -0.003774 0.009021 2.015459 1.846392 -0.101810 0.316729 1.795988 -0.206315 2.403998 -0.000295 72 H 5.699152 2.568101 10.146485 0.104036 1.220540 0.95266959E+01 0.95836312E+02 1.763653 1.706601 -0.735981 2.509340 0.999010 3.404693 9.060275 0.531086 1.146445 -0.742861 -0.013914 -0.017645 -0.017644 0.028571 0.002523 -0.000758 0.007556 0.000825 -0.006936 -0.008953 0.001630 0.007323 1.776387 1.761428 0.351163 0.120683 2.066346 0.282870 1.501386 0.000411 73 H 6.875490 3.910054 8.643302 0.098936 1.196998 0.97121085E+01 0.98023890E+02 1.726780 1.712671 -0.721835 2.511600 0.999364 3.423970 9.081251 0.535824 1.132571 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1.822264 1.711393 -0.748274 2.491216 0.999315 3.482019 9.277334 0.534415 1.135102 -0.744854 0.014887 0.006657 -0.020567 0.026248 0.001289 -0.007441 0.000289 0.002117 -0.002923 -0.007424 -0.000484 0.007909 1.892552 2.089637 0.198195 -0.644733 1.522904 -0.184674 2.065115 0.000362 77 H 6.605067 6.396412 9.255574 0.108425 1.157285 0.95876633E+01 0.98170716E+02 1.806882 1.797553 -0.878584 2.444953 0.997554 3.639219 10.297717 0.473320 1.263811 -0.713406 -0.012994 -0.001307 -0.022608 0.026109 -0.003828 0.003352 0.000116 0.002691 0.015578 -0.007017 0.000191 0.006826 1.805036 1.607986 0.028760 0.051127 1.514935 -0.122052 2.292187 0.000319 78 H 7.418024 7.006080 10.496617 0.097854 1.041851 0.79555082E+01 0.78486420E+02 1.731548 1.671017 -0.950258 2.405922 0.996346 3.790129 10.858474 0.471688 1.316209 -0.699532 0.012011 0.016141 0.012240 0.023550 0.002502 -0.000052 0.005286 0.000849 -0.013966 -0.007754 0.001521 0.006233 1.756648 1.629335 0.344436 0.028603 2.035910 0.283325 1.604698 -0.000227 79 H 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H 1.086760 11.379346 4.823018 0.149630 1.161949 0.90202535E+01 0.89519839E+02 1.714115 1.667535 -0.951577 2.423248 0.999198 3.239802 8.566055 0.533880 1.156012 -0.741245 0.009935 0.006869 -0.004837 0.013011 0.002579 -0.000279 -0.000580 0.000543 -0.003227 -0.002117 -0.001097 0.003214 1.710346 1.852188 0.414091 0.027817 1.743012 0.109057 1.535838 -0.000010 212 H 0.437746 10.074859 5.486618 0.149131 0.977091 0.73860240E+01 0.71298853E+02 1.654297 1.608190 -0.825529 2.490231 0.999211 3.412888 9.571226 0.483213 1.313093 -0.702191 0.001163 -0.012101 0.007106 0.014082 -0.002362 -0.001145 -0.002250 -0.001978 0.004453 -0.004195 0.000921 0.003274 1.673916 1.370710 -0.065075 -0.025455 1.603130 -0.363941 2.047908 -0.000040 213 H 1.465351 2.990442 3.224511 0.105407 1.232952 0.91635154E+01 0.93695794E+02 1.943600 1.802525 -1.271421 2.276040 0.993859 3.797275 11.090466 0.450522 1.329633 -0.697466 0.043416 -0.009820 0.025791 0.051444 0.007287 0.014454 0.007066 0.005138 -0.051239 -0.023667 0.001006 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10.522812 9.540122 9.046595 0.160639 1.018670 0.75155058E+01 0.73793080E+02 1.774601 1.676619 -1.289239 2.278391 0.994505 3.708926 10.933215 0.444741 1.402626 -0.682017 0.002345 0.008404 -0.020763 0.022522 -0.002451 -0.001380 0.003639 -0.002157 0.009574 -0.004413 -0.001712 0.006125 1.850839 1.597864 0.024952 -0.474653 1.449258 0.024836 2.505395 0.000329 223 H 9.779150 8.657976 10.159317 0.143450 1.054478 0.79649638E+01 0.77708023E+02 1.685311 1.627146 -0.874798 2.456336 0.999481 3.375717 9.264303 0.503644 1.246523 -0.717277 -0.008493 -0.005926 0.000183 0.010357 -0.000075 -0.002036 -0.000030 -0.002583 -0.017132 -0.006242 0.002093 0.004149 1.692975 1.613184 0.386329 -0.155541 1.978101 -0.120746 1.487641 0.000060 224 H 11.018023 9.587806 10.568110 0.146653 1.115463 0.88308262E+01 0.87512112E+02 1.686890 1.665540 -0.927994 2.431854 0.999372 3.294194 8.813568 0.524686 1.177985 -0.734931 0.007087 0.007974 0.005827 0.012155 0.000318 0.002695 0.003886 0.000162 -0.001165 -0.004714 -0.000075 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0.013214 0.002334 0.002096 -0.000574 0.001154 -0.010099 -0.004393 0.000068 0.004325 1.689865 1.579416 0.401071 -0.128783 2.043489 -0.096234 1.446691 -0.000011 228 H 10.896333 14.042814 6.460021 0.097611 1.525418 0.12395555E+02 0.13384325E+03 2.106261 1.992972 -0.959193 2.405636 0.997980 3.662305 10.262441 0.472072 1.201621 -0.730537 -0.024249 0.009414 -0.019465 0.032489 -0.010563 0.001399 -0.004503 0.011398 -0.003460 -0.012352 -0.001094 0.013446 2.140411 2.138434 -0.187387 0.543977 1.740826 -0.158920 2.541972 -0.000612 229 H 12.116614 14.758068 7.209779 0.118171 1.253205 0.99432471E+01 0.10149155E+03 1.834398 1.775392 -0.901975 2.448605 0.998072 3.395103 9.215519 0.504792 1.188753 -0.733341 0.022494 0.024177 0.003021 0.033160 0.001668 -0.005471 -0.000130 -0.003051 -0.010036 -0.007416 0.002224 0.005192 1.838766 1.767446 0.261776 -0.025580 2.145376 0.026733 1.603477 0.006363 230 H 13.130698 12.360265 8.535146 0.069902 1.349540 0.11951041E+02 0.12992891E+03 2.026983 2.021757 -1.322921 2.228068 0.991615 4.146714 12.283916 0.439261 1.282577 -0.707341 -0.020078 -0.009202 0.034004 0.040547 0.003588 0.000535 -0.005693 -0.000374 0.012003 -0.007467 -0.000242 0.007709 2.054884 2.234594 -0.073059 -0.456498 1.687585 0.050206 2.242474 0.012351 231 H 15.003373 13.882734 6.962304 0.096054 1.489953 0.13035640E+02 0.14221569E+03 2.044458 2.023383 -0.994589 2.381573 0.997191 3.735278 10.443690 0.476690 1.177755 -0.735872 0.014001 -0.000540 -0.016261 0.021465 0.003838 -0.002812 -0.001430 0.009371 -0.014487 -0.005606 -0.003565 0.009172 2.023000 1.853082 0.102593 -0.318362 1.802459 -0.207651 2.413460 0.000703 232 H 14.149852 14.461749 8.185015 0.103864 1.220847 0.95308714E+01 0.95894815E+02 1.764388 1.707335 -0.735085 2.509603 0.999013 3.406134 9.066741 0.530771 1.146928 -0.742737 -0.013990 0.017531 0.017575 0.028494 -0.002551 0.000765 0.007529 0.000903 -0.006920 -0.008949 0.001661 0.007287 1.777124 1.762134 -0.351288 -0.120805 2.067162 0.283132 1.502076 -0.000281 233 H 15.326190 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1.753578 1.611639 0.031744 -0.283371 1.464488 -0.017752 2.184607 -0.000030 236 H 0.248451 11.726755 8.918275 0.095247 1.290241 0.96966343E+01 0.97960462E+02 1.824335 1.713190 -0.750107 2.490050 0.999305 3.485802 9.290380 0.534140 1.135067 -0.744849 0.014786 -0.006670 0.020557 0.026186 -0.001313 0.007436 0.000273 0.002066 -0.002822 -0.007418 -0.000479 0.007898 1.894816 2.092384 -0.198542 0.645992 1.524426 -0.184978 2.067637 0.000232 237 H 15.055767 10.633438 9.075926 0.108316 1.160748 0.96273522E+01 0.98695970E+02 1.811567 1.802118 -0.884959 2.441848 0.997478 3.647348 10.332756 0.472305 1.265001 -0.713115 -0.012925 0.001325 0.022544 0.026021 0.003829 -0.003275 0.000107 0.002295 0.015747 -0.006985 0.000209 0.006776 1.809766 1.611880 -0.028882 -0.051037 1.518485 -0.122620 2.298932 0.000647 238 H 15.868724 10.023770 7.834883 0.097656 1.042275 0.79598658E+01 0.78539384E+02 1.731933 1.671410 -0.949553 2.406083 0.996352 3.791264 10.862064 0.471664 1.316108 -0.699552 0.011904 -0.016086 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1.965956 -0.158206 1.374018 -0.000027 324 H 9.518868 28.293393 5.528780 0.155769 1.116547 0.84212644E+01 0.82430359E+02 1.691321 1.627845 -0.894280 2.459388 0.999379 3.196359 8.486397 0.530294 1.179994 -0.734958 0.011876 -0.006946 -0.000319 0.013762 -0.001425 -0.000265 0.000854 0.002683 -0.013219 -0.004542 0.000342 0.004200 1.729133 2.327252 0.054299 -0.056540 1.379468 -0.040274 1.480680 0.000006 325 H 8.329010 28.920091 6.395860 0.149866 1.073124 0.82147243E+01 0.80519854E+02 1.684742 1.635784 -0.990581 2.408713 0.998679 3.354373 9.135789 0.511571 1.221490 -0.723126 -0.006785 0.002230 0.014505 0.016168 -0.001553 -0.003921 0.001782 -0.004446 0.009351 -0.005634 -0.000246 0.005880 1.693634 1.482768 -0.012680 0.000495 1.546531 0.314730 2.051601 -0.000002 326 H 8.219151 28.879220 4.799187 0.141369 1.040407 0.77464271E+01 0.75126089E+02 1.665094 1.597345 -1.084250 2.357775 0.997770 3.472829 9.533040 0.511316 1.235171 -0.718212 -0.008739 0.000097 -0.012697 0.015414 -0.001449 0.004679 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0.10517079E+02 0.11096901E+03 1.978411 1.905801 -1.377916 2.208119 0.996731 3.929981 11.545550 0.448237 1.295064 -0.704194 -0.008743 -0.007772 0.008589 0.014513 -0.003088 0.004806 0.001095 0.002593 0.005030 -0.006152 0.000036 0.006116 1.994328 1.884011 0.493851 -0.031435 2.281236 0.112866 1.817736 0.000062 333 H 1.103661 31.726611 6.120888 0.110116 1.205220 0.88286095E+01 0.89406856E+02 1.916912 1.770833 -1.184609 2.319307 0.995213 3.713533 10.782706 0.454081 1.331970 -0.697380 -0.041800 0.011023 0.025286 0.050081 -0.005814 -0.014859 -0.005097 -0.006168 -0.001209 -0.019210 0.005937 0.013272 2.006556 2.529356 -0.354678 -0.466812 1.836549 0.094770 1.653765 0.000006 334 H 2.073802 29.652375 6.606673 0.128854 1.085575 0.78927646E+01 0.77658869E+02 1.778885 1.667776 -1.116849 2.356557 0.996136 3.585012 10.233563 0.471049 1.321532 -0.699317 -0.013987 -0.020019 0.023476 0.033875 -0.003696 -0.009665 -0.006740 0.000256 -0.007702 -0.014189 0.004555 0.009635 1.839655 1.752291 0.220945 -0.349314 2.031499 -0.414272 1.735175 0.000008 335 H 5.170138 30.520897 4.141086 0.127318 1.072443 0.76748039E+01 0.73441079E+02 1.631636 1.543569 -0.941931 2.432704 0.998645 3.238113 8.515745 0.549817 1.164170 -0.737037 0.032315 -0.008838 -0.014116 0.036354 -0.002216 -0.012671 -0.006778 0.003482 -0.014880 -0.016559 0.003062 0.013498 1.677976 2.051858 -0.328679 -0.243422 1.578513 -0.005349 1.403556 0.000008 336 H 4.199998 32.595133 3.653468 0.104927 1.194483 0.85424562E+01 0.83890061E+02 1.758576 1.630969 -0.869175 2.463112 0.998931 3.310160 8.794064 0.534120 1.167723 -0.737108 0.030423 0.028766 -0.032813 0.053196 0.001012 -0.014644 -0.008817 0.011960 0.000366 -0.016169 -0.003444 0.019613 1.846836 1.582288 0.205351 -0.228608 2.222870 -0.547263 1.735350 -0.000155 337 C 2.886759 0.946860 2.346432 0.563837 26.098048 0.27877873E+03 0.59302167E+04 8.241032 5.952571 0.038950 2.067324 0.998797 23.018106 65.261311 0.604108 0.476629 -1.017553 -0.047744 -0.059796 0.036292 0.084688 -0.078787 0.004862 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0.998154 27.077032 76.253028 0.628409 0.415981 -1.070673 0.017176 0.006421 0.017276 0.025194 0.007869 -0.028847 -0.001900 -0.035905 -0.058182 -0.043384 0.012181 0.031203 12.978687 16.000534 5.511685 1.102349 10.558019 -4.167820 12.377508 0.001205 341 C 4.842251 3.549021 17.765057 0.272356 31.374990 0.34588657E+03 0.77459810E+04 8.966217 6.461619 -0.187091 1.965517 0.999460 25.668275 74.062619 0.604203 0.452668 -1.033342 0.053400 0.086127 -0.057190 0.116362 0.002762 -0.022570 -0.008056 -0.023165 -0.068413 -0.037231 0.010458 0.026773 11.164585 11.031610 3.251587 1.189418 9.962695 -4.995710 12.499449 0.000960 342 C 3.647322 2.891669 17.491917 0.000337 38.709140 0.45856817E+03 0.10880185E+05 10.010174 7.159502 -0.069373 1.974328 0.999330 27.717722 78.967433 0.615858 0.419173 -1.066888 -0.055345 0.001555 -0.039502 0.068014 -0.023328 0.021563 -0.021694 -0.026730 0.068602 -0.039617 -0.009746 0.049363 12.925871 11.024351 4.028742 -0.122232 12.416060 -6.901692 15.337201 0.021191 343 C 3.098027 2.026552 0.098990 -0.196796 40.404947 0.49414532E+03 0.12129592E+05 10.430996 7.500049 -0.127574 1.902583 0.999436 32.622326 99.379156 0.584534 0.426879 -1.045910 0.017395 -0.003952 -0.000717 0.017853 -0.019688 0.004532 0.030835 -0.023861 -0.047135 -0.039387 -0.003175 0.042561 13.636828 10.893664 5.070468 -2.476079 13.787577 -8.232558 16.229242 0.006884 344 C 6.828166 3.950925 0.960571 0.280040 26.456686 0.39111573E+03 0.89859051E+04 8.225634 6.950619 -0.600551 1.859805 0.995432 24.708334 71.010335 0.575542 0.463205 -1.032702 0.036718 0.017550 0.001478 0.040723 -0.012687 0.002043 -0.013113 -0.017998 0.054265 -0.025062 -0.001339 0.026401 9.351353 11.928069 1.587638 1.604510 7.857569 -0.462083 8.268422 0.000213 345 C 7.465348 3.620546 2.335433 -0.517091 28.741194 0.47601074E+03 0.11457006E+05 7.987391 7.079016 0.059657 1.961248 0.998707 33.309655 97.152952 0.644602 0.394785 -1.077601 -0.018152 0.016053 -0.063508 0.067974 -0.006544 -0.002550 -0.008239 -0.012521 0.044334 -0.017484 -0.000794 0.018278 8.565569 9.093767 0.624266 2.497715 6.895913 -0.074940 9.707027 0.000156 346 C 7.906475 3.484307 -0.027497 -0.511814 26.488240 0.46094992E+03 0.11040474E+05 7.556310 6.978059 0.008241 1.948315 0.997976 33.390921 98.159006 0.645543 0.396138 -1.073287 -0.046036 0.028188 0.043517 0.069337 -0.015381 -0.010050 0.006962 -0.002157 0.024204 -0.019744 -0.002113 0.021857 7.747275 8.824557 -0.446975 -0.541084 6.927957 -0.496798 7.489312 0.000051 347 C 6.730137 5.514265 0.821251 -0.516201 27.313802 0.49009292E+03 0.11893072E+05 7.693020 7.171547 0.100704 1.984213 0.997456 33.216233 97.568530 0.641375 0.393531 -1.077476 0.004429 -0.071468 -0.006084 0.071863 -0.011846 0.000104 -0.000016 -0.030597 -0.021953 -0.015691 -0.007317 0.023007 7.951112 7.488798 1.094895 0.890008 8.812457 -0.496396 7.552082 -0.000202 348 C 2.930703 3.007472 16.128054 -0.131630 27.623620 0.42271458E+03 0.99778478E+04 8.062249 6.869694 -0.285170 1.883053 0.998634 30.603540 91.387729 0.619809 0.418657 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0.96781912E+04 7.503254 6.787057 -0.176068 1.930068 0.998792 29.534977 86.487564 0.627993 0.417230 -1.056777 0.063170 0.028119 -0.072839 0.100432 -0.013383 0.007384 0.021841 0.014677 -0.052760 -0.035497 0.010574 0.024923 8.012713 7.922089 0.021303 -2.668305 8.001880 -0.588882 8.114171 0.000859 352 C 0.216338 7.367113 17.435090 -0.159123 23.592489 0.37994463E+03 0.86912046E+04 7.173349 6.449666 0.047547 2.007335 0.999541 28.780223 83.311478 0.652170 0.410568 -1.061261 0.071386 -0.068815 0.011517 0.099821 0.013206 -0.007325 0.010335 0.024921 -0.036199 -0.024557 0.000153 0.024405 7.693192 8.612551 -0.058744 -2.034462 7.486367 -0.655218 6.980659 -0.000459 353 C 1.656337 7.677056 17.394760 -0.218293 26.396860 0.44073416E+03 0.10468222E+05 7.818593 7.018607 -0.162175 1.930610 0.998594 30.305173 89.541078 0.615253 0.419137 -1.055254 -0.045408 -0.063595 -0.034157 0.085282 0.007053 -0.022008 -0.005819 0.023225 -0.051407 -0.027562 -0.005015 0.032577 8.585465 10.855663 -0.157193 -3.309698 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9.087883 7.142319 14.943839 0.274681 25.896149 0.39346198E+03 0.90500598E+04 8.119776 7.010555 -0.586608 1.863076 0.995213 24.797027 71.221345 0.568492 0.468418 -1.030189 0.027213 -0.032474 -0.003865 0.042545 0.021825 0.000515 0.000846 0.003264 0.003051 -0.022397 0.000976 0.021422 8.894839 9.940385 -0.740603 0.117509 7.912219 -0.243217 8.831914 0.000020 363 C 10.502530 7.799671 14.764190 -0.520281 28.008015 0.47765909E+03 0.11496296E+05 7.829442 7.105416 0.111305 1.978586 0.998789 33.201648 96.552812 0.642057 0.396362 -1.077494 -0.052466 -0.038661 0.003910 0.065288 0.021766 -0.002083 -0.005099 0.015492 -0.001291 -0.023281 -0.000919 0.024200 8.215829 10.478042 0.595108 -0.142394 6.768522 -0.209007 7.400925 -0.000010 364 C 9.248446 6.151182 16.104223 -0.513431 27.576727 0.47341376E+03 0.11384393E+05 7.729571 7.023777 0.097522 1.983387 0.997389 32.960006 96.241360 0.651786 0.390780 -1.079833 -0.008085 0.040554 -0.057452 0.070786 0.009411 -0.001580 -0.006738 -0.004980 0.033785 -0.015693 0.000561 0.015132 8.079420 7.651000 -0.078552 0.452508 7.605473 -1.968174 8.981786 -0.000008 365 C 8.846193 6.338510 13.607472 -0.514142 27.979374 0.48703229E+03 0.11807243E+05 7.820180 7.134975 0.027886 1.957922 0.997341 33.410769 98.280498 0.644551 0.391975 -1.077910 0.013593 0.032545 0.062889 0.072104 0.006586 0.006799 -0.005664 0.003677 0.063715 -0.019302 -0.003911 0.023213 8.129294 7.789266 0.240080 0.589153 6.647717 1.219274 9.950900 0.000473 366 C 9.087883 13.712435 15.436956 0.119759 27.408995 0.35099445E+03 0.78549939E+04 8.079758 6.353888 0.112816 2.061109 0.999022 26.060326 74.107833 0.634527 0.431330 -1.050450 -0.051482 0.028214 0.000626 0.058710 -0.024781 -0.003361 -0.011156 0.021409 0.032050 -0.035073 0.012299 0.022774 9.694722 8.575281 2.365084 -1.233037 14.803530 0.577730 5.705354 0.005871 367 C 8.751545 12.373889 15.266473 -0.181694 33.832798 0.45408718E+03 0.10796980E+05 9.158923 7.134014 0.173524 2.034041 0.999242 29.634025 85.796398 0.612891 0.420300 -1.061280 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0.83566574E+04 8.353938 6.486274 0.135009 2.048899 0.999417 27.200490 78.155533 0.630785 0.428161 -1.051193 0.038638 0.008503 -0.032756 0.051363 -0.023135 -0.025321 -0.021016 0.034292 0.023512 -0.049309 0.013054 0.036255 10.157194 7.873730 1.274175 -1.172547 16.996313 0.832806 5.601540 0.006070 371 C 1.854084 1.668925 6.628670 0.653858 20.941741 0.19072180E+03 0.37108051E+04 7.152749 4.941993 -0.081138 2.053780 0.999557 20.886894 57.698208 0.655546 0.480214 -1.009885 -0.005471 -0.027649 -0.044369 0.052564 0.059191 -0.046503 -0.032439 0.118407 -0.095936 -0.073854 -0.046137 0.119991 9.504876 4.978616 -0.600484 1.777305 11.917939 5.222227 11.618073 -0.000315 372 C 1.898027 2.718986 7.660734 -0.049422 44.800853 0.45049500E+03 0.10611852E+05 10.887795 7.010253 -0.110518 1.956487 0.999309 27.878235 78.426302 0.635618 0.409080 -1.076384 0.013211 0.037744 0.040453 0.056882 -0.009032 0.000786 -0.006792 -0.003693 -0.001327 -0.010596 -0.001606 0.012202 15.302194 7.615303 -0.319387 4.281949 18.517042 8.625798 19.774236 -0.000231 373 C 1.379154 3.981579 7.391261 -0.179621 40.220133 0.49635125E+03 0.12121434E+05 10.267715 7.503363 -0.080845 1.921911 0.999639 31.634797 94.184454 0.589640 0.425358 -1.053397 0.011141 -0.001017 0.014896 0.018629 -0.000000 0.000596 -0.013750 0.030693 0.020053 -0.024712 0.011707 0.013005 12.629197 7.310561 -1.878189 3.149418 16.802386 4.517721 13.774643 -0.001093 374 C 1.438309 4.976803 8.359164 -0.046328 40.799708 0.45885166E+03 0.10869851E+05 10.256704 7.134138 -0.065167 1.989366 0.998067 27.598237 78.124517 0.621603 0.415951 -1.070791 -0.014522 0.011123 -0.022902 0.029311 0.007385 -0.018041 0.017075 -0.008285 -0.062612 -0.036614 0.015148 0.021466 13.172860 8.797804 -2.443420 5.280768 14.625914 2.597367 16.094864 -0.001349 375 C 2.014647 4.711478 9.594707 0.263903 32.482513 0.34888332E+03 0.78280571E+04 9.163146 6.477203 -0.191287 1.961447 0.999545 25.801110 74.458017 0.605350 0.450948 -1.034577 0.005310 0.100358 0.065628 0.120029 0.010434 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8.872446 -0.507478 26.052086 0.45217150E+03 0.10750107E+05 7.375120 6.826186 0.163624 2.003493 0.997943 32.743401 95.082423 0.666672 0.386442 -1.082788 0.058087 0.001782 -0.028428 0.064695 0.008051 -0.009838 0.001106 0.037826 -0.013489 -0.019055 -0.006701 0.025756 7.580033 8.449930 -0.941317 0.624240 6.600084 0.561657 7.690086 -0.000041 382 C 3.160562 3.119869 11.198713 -0.126349 28.187584 0.40631789E+03 0.95054842E+04 8.207131 6.743186 -0.345129 1.862673 0.998936 30.523725 91.025968 0.623882 0.419658 -1.049500 0.042399 0.058551 -0.019242 0.074808 0.033901 0.007062 -0.015981 0.022168 -0.021979 -0.040773 0.001130 0.039644 9.349569 8.730660 1.727599 2.302075 8.266283 0.574967 11.051763 -0.006484 383 C 5.121124 4.506098 10.678099 0.086862 24.608543 0.38560799E+03 0.88984589E+04 7.660277 6.711950 -0.660753 1.811582 0.997018 27.558643 81.464435 0.605835 0.438109 -1.038892 -0.006169 -0.039020 0.049882 0.063630 0.014238 -0.019107 -0.008069 0.017805 -0.059793 -0.027937 -0.006640 0.034577 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12.612072 0.115086 28.233638 0.35241793E+03 0.78960261E+04 8.268282 6.386569 0.135557 2.066524 0.998913 26.181279 74.531810 0.629864 0.434019 -1.048661 -0.038669 0.029214 0.030298 0.057155 -0.019359 0.007074 -0.013593 0.031088 0.061625 -0.036657 0.005685 0.030972 10.048780 9.402662 3.081113 -1.667410 14.170025 2.318535 6.573652 -0.000021 401 C 5.945913 13.218910 12.324267 -0.189248 35.898535 0.45822689E+03 0.10937086E+05 9.551627 7.186948 0.159110 2.024920 0.999286 30.035642 87.567228 0.607079 0.422707 -1.058126 -0.008716 0.003379 -0.001247 0.009431 -0.015391 -0.000934 0.001138 -0.015240 0.032990 -0.022673 0.009838 0.012835 11.869704 12.026625 5.178860 -1.876267 16.444776 2.131644 7.137710 -0.000017 402 C 4.737462 12.861283 12.912709 0.130690 37.039960 0.41369692E+03 0.95737771E+04 9.864670 6.881846 -0.137886 1.969155 0.999292 26.306101 74.211544 0.616519 0.429298 -1.059688 0.002974 0.010735 0.001517 0.011242 -0.016280 0.011947 -0.012954 0.005273 -0.033894 -0.019232 -0.010406 0.029638 13.323593 12.593756 6.911579 -0.829688 20.135571 3.317276 7.241452 0.000019 403 C 4.107040 13.734915 13.788954 -0.196637 35.444355 0.45193434E+03 0.10702141E+05 9.325073 7.057143 0.171592 2.019921 0.999722 29.856079 85.455218 0.625888 0.413251 -1.068854 -0.002386 0.001797 -0.013620 0.013943 0.006887 -0.011800 -0.008415 0.033980 -0.005606 -0.020023 -0.005739 0.025762 11.461561 9.969564 4.130463 -0.681218 17.284981 3.768830 7.130139 -0.000028 404 C 4.681688 14.966854 14.078592 0.076267 28.731172 0.35394141E+03 0.78916070E+04 8.164766 6.271344 0.280803 2.090884 0.999818 26.477422 73.743707 0.659251 0.416698 -1.065717 0.034250 0.007521 -0.038631 0.052173 -0.027425 -0.015327 -0.004286 0.031473 0.063256 -0.044208 0.011117 0.033092 9.973354 8.733983 3.316139 -0.973983 14.732899 2.924901 6.453180 -0.000271 405 C 14.014641 33.112840 2.346432 0.562174 26.204914 0.28000482E+03 0.59632076E+04 8.261762 5.964660 0.035288 2.064603 0.998867 23.082849 65.496130 0.603607 0.476472 -1.017574 0.046338 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-0.050588 -0.027349 -0.005261 0.032610 8.587803 10.857868 -0.158060 3.310762 6.805280 -0.314200 8.100260 0.008318 422 C 14.499711 27.309067 16.404859 0.085649 26.257477 0.38699094E+03 0.89478004E+04 8.170249 6.856613 -0.674592 1.805701 0.997148 27.729431 82.332374 0.581488 0.455564 -1.027710 -0.043967 -0.022941 0.038420 0.062734 0.019438 0.018970 0.002291 0.029552 -0.043392 -0.025225 -0.012705 0.037929 9.640878 11.316284 1.093727 3.912574 9.067669 1.081587 8.538683 0.004655 423 C 12.728444 25.769569 15.673432 -0.121174 30.637318 0.44116151E+03 0.10552962E+05 8.919943 7.172553 -0.528867 1.817788 0.997098 30.624080 92.859788 0.585529 0.437302 -1.036993 -0.030717 0.076538 0.049036 0.095948 0.024654 0.012969 -0.000389 -0.010837 -0.021793 -0.027273 -0.003311 0.030584 11.168173 15.176404 5.244232 1.972439 10.144974 1.577765 8.183139 0.003419 424 C 11.268163 25.459626 15.605606 0.033405 36.224314 0.43659149E+03 0.10255820E+05 9.665470 7.033459 -0.172206 1.951447 0.999301 27.261558 77.861423 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36.259279 0.50030288E+03 0.12237073E+05 9.596573 7.543976 -0.001251 1.956184 0.999108 31.374158 93.354205 0.587033 0.426578 -1.053082 0.011273 0.013822 0.001255 0.017881 0.006886 -0.001508 0.005102 0.033717 0.011210 -0.021205 0.004841 0.016363 10.883169 10.364668 0.386079 0.449267 16.490035 -1.286436 5.794803 0.000598 428 C 8.945911 25.939868 15.185815 -0.029858 36.664622 0.45434598E+03 0.10754733E+05 9.597418 7.137655 -0.026024 2.007279 0.998466 27.371960 77.882043 0.615372 0.420490 -1.066088 -0.032327 -0.005675 -0.003931 0.033056 -0.006500 -0.005823 -0.002942 -0.058079 0.048589 -0.038540 0.015972 0.022567 11.411926 14.648165 0.993464 0.807709 14.196236 -0.862804 5.391378 0.000276 429 C 10.257460 26.374129 15.334300 0.266567 28.613308 0.34789616E+03 0.78036345E+04 8.442288 6.492627 -0.062842 2.011105 0.999564 25.532943 73.773845 0.600947 0.454383 -1.032186 0.011741 0.124130 -0.004776 0.124776 0.006169 -0.001587 0.000790 -0.057812 -0.032024 -0.024421 -0.010482 0.034903 9.901456 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9.902530 19.969202 16.571676 0.064229 29.151652 0.37168639E+03 0.84558249E+04 8.413246 6.527722 0.099104 2.035120 0.999399 27.395745 79.090039 0.626252 0.429910 -1.049104 -0.038624 -0.006285 -0.033766 0.051686 -0.026791 0.026841 0.023589 0.042222 0.032468 -0.056259 0.015704 0.040555 10.232614 7.928011 1.272769 1.180640 17.129548 -0.845006 5.640283 0.006457 439 C 15.047316 32.390775 6.628670 0.653858 20.939576 0.19069662E+03 0.37101648E+04 7.152140 4.941588 -0.080804 2.053931 0.999557 20.884925 57.690183 0.655593 0.480199 -1.009900 0.005431 0.027634 -0.044395 0.052574 0.059220 0.046493 0.032444 0.118378 -0.096015 -0.073854 -0.046151 0.120005 9.503603 4.978327 -0.600430 -1.777991 11.913807 -5.219987 11.618676 0.000393 440 C 15.003373 31.340714 7.660734 -0.049087 44.778595 0.45026690E+03 0.10604929E+05 10.883900 7.008263 -0.109849 1.956783 0.999310 27.869859 78.391994 0.635750 0.409055 -1.076422 -0.013208 -0.037783 0.040379 0.056855 -0.008975 -0.000660 0.006842 -0.003518 -0.001353 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0.039873 0.029166 -0.028338 0.010644 0.017694 12.000785 11.596557 1.734232 0.369103 18.759953 -2.047199 5.645846 -0.000521 460 C 12.819712 22.536963 12.586408 0.034812 41.204197 0.43719928E+03 0.10241485E+05 10.383552 6.952787 -0.095300 1.964084 0.999309 27.461644 77.524917 0.630599 0.414639 -1.070699 0.007716 0.014598 -0.004845 0.017208 0.010656 0.010418 -0.009651 -0.020096 -0.069691 -0.030220 0.003450 0.026771 14.043051 15.991870 5.787524 -0.748902 20.371601 -2.790932 5.765682 0.000434 461 C 14.197176 22.695681 12.692731 -0.209607 40.152383 0.49726079E+03 0.12136622E+05 10.246097 7.488692 -0.033803 1.933885 0.999629 31.812708 94.366791 0.593381 0.422921 -1.056005 0.001074 0.014902 -0.012295 0.019349 -0.020329 -0.001623 -0.003075 -0.008125 -0.014512 -0.019037 -0.004177 0.023215 12.572397 18.250358 4.960534 -0.587203 14.172793 -1.419255 5.294039 -0.001051 462 C 14.762866 23.957934 12.558911 -0.039572 38.659039 0.46822246E+03 0.11154355E+05 9.947472 7.237487 -0.132546 1.967246 0.997910 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0.11456373E+05 7.987323 7.078864 0.059710 1.961274 0.998707 33.308590 97.148480 0.644610 0.394784 -1.077604 -0.018192 -0.016040 0.063513 0.067986 0.006553 0.002561 -0.008261 -0.012473 0.044356 -0.017488 -0.000808 0.018295 8.565765 9.094051 -0.623941 -2.498455 6.895565 -0.075274 9.707678 0.000253 482 C 16.357175 13.545543 0.027497 -0.511788 26.486465 0.46091530E+03 0.11039346E+05 7.555766 6.977648 0.008664 1.948464 0.997977 33.388767 98.148690 0.645588 0.396121 -1.073308 -0.046007 -0.028168 -0.043503 0.069301 0.015377 0.010063 0.006957 -0.002179 0.024421 -0.019780 -0.002091 0.021872 7.746696 8.824336 0.447114 0.540986 6.927194 -0.496717 7.488560 0.000245 483 C 15.180837 11.515585 17.510249 -0.516250 27.317456 0.49017350E+03 0.11895849E+05 7.693945 7.172133 0.099850 1.983890 0.997454 33.222640 97.599628 0.641331 0.393530 -1.077446 0.004446 0.071493 0.006055 0.071887 0.011764 -0.000014 -0.000036 -0.030772 -0.021681 -0.015754 -0.007227 0.022981 7.952105 7.489455 -1.094280 -0.890467 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2.725894 0.033554 36.220475 0.43653867E+03 0.10254317E+05 9.664957 7.033258 -0.172315 1.951456 0.999301 27.259482 77.855690 0.613621 0.424934 -1.060815 -0.066877 -0.005508 -0.016160 0.069021 -0.036267 0.004151 -0.015459 -0.002272 0.006148 -0.038889 -0.001572 0.040461 12.370065 17.494993 -5.025091 0.779505 14.200748 0.298227 5.414455 0.000823 493 C 14.386472 7.077265 2.601240 -0.206843 37.977656 0.49098956E+03 0.11941530E+05 9.915793 7.433394 0.035910 1.963912 0.999573 31.379187 92.814145 0.596740 0.422020 -1.056928 -0.004612 0.001993 0.009064 0.010363 0.020771 0.001700 0.005105 0.031069 0.043915 -0.033558 0.012562 0.020996 12.525457 14.636970 -6.885174 -0.222161 17.354497 0.673212 5.584904 0.000282 494 C 15.698020 6.641982 2.747892 0.036493 39.621294 0.45693802E+03 0.10839855E+05 10.214050 7.168789 -0.046891 1.984354 0.999433 27.618624 78.868978 0.612173 0.421760 -1.064462 -0.000546 0.018958 0.001902 0.019061 -0.009235 0.009757 0.006088 -0.018317 -0.064399 -0.026788 0.002963 0.023826 13.502260 12.800121 -4.564660 -0.181771 21.681085 1.566284 6.025575 0.000099 495 C 16.707034 7.557847 3.021031 -0.194118 36.262479 0.50038906E+03 0.12239673E+05 9.596628 7.544523 -0.001170 1.956153 0.999110 31.377263 93.364445 0.587026 0.426567 -1.053092 -0.011274 0.013742 -0.001291 0.017822 -0.006914 -0.001438 -0.005147 0.033663 0.010864 -0.021153 0.004753 0.016400 10.881741 10.365633 -0.386151 0.449708 16.485226 1.285372 5.794363 0.000641 496 C 16.406189 8.910018 3.145685 -0.029936 36.667795 0.45440594E+03 0.10756493E+05 9.597624 7.138002 -0.026208 2.007168 0.998468 27.374098 77.889007 0.615374 0.420475 -1.066099 0.032321 -0.005611 0.003844 0.033029 0.006483 -0.005757 0.002968 -0.058129 0.048413 -0.038517 0.015893 0.022625 11.411459 14.649409 -0.993349 0.807951 14.193685 0.862416 5.391285 0.000276 497 C 15.094640 9.344279 2.997200 0.266693 28.608242 0.34782781E+03 0.78017033E+04 8.441191 6.491976 -0.062163 2.011364 0.999565 25.530214 73.763617 0.600980 0.454382 -1.032189 -0.011760 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0.11454200E+05 7.986612 7.078275 0.060000 1.961416 0.998706 33.304542 97.130761 0.644656 0.394775 -1.077622 0.018155 0.016064 0.063486 0.067957 0.006591 -0.002505 0.008275 -0.012497 0.044494 -0.017529 -0.000815 0.018344 8.564911 9.094084 -0.623998 2.498514 6.894666 0.075151 9.705984 0.000299 550 C 0.544225 20.514157 0.027497 -0.511779 26.484559 0.46086962E+03 0.11037809E+05 7.555108 6.977101 0.009207 1.948660 0.997977 33.385478 98.132138 0.645651 0.396098 -1.073340 0.045946 0.028155 -0.043510 0.069260 0.015421 -0.010061 -0.006938 -0.002130 0.024498 -0.019834 -0.002053 0.021887 7.746047 8.824505 0.446896 -0.541135 6.926223 0.496610 7.487413 0.000298 551 C 1.720563 22.544115 17.510249 -0.516245 27.316297 0.49013761E+03 0.11894703E+05 7.693539 7.171672 0.100150 1.984009 0.997452 33.220923 97.591936 0.641381 0.393509 -1.077466 -0.004497 -0.071439 0.005998 0.071832 0.011758 0.000041 0.000012 -0.030979 -0.021412 -0.015878 -0.007137 0.023015 7.951670 7.489559 -1.094857 0.890537 8.811746 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25.629924 2.725894 0.033412 36.224177 0.43658907E+03 0.10255753E+05 9.665469 7.033456 -0.172210 1.951448 0.999301 27.261463 77.861233 0.613642 0.424909 -1.060835 0.066948 0.005606 -0.015924 0.069043 -0.036283 -0.004242 0.015443 -0.002044 0.005753 -0.038822 -0.001716 0.040538 12.371894 17.495683 -5.027567 -0.778862 14.205060 -0.298429 5.414938 0.000528 561 C 2.514928 26.982435 2.601240 -0.206826 37.981534 0.49100626E+03 0.11942112E+05 9.917122 7.433726 0.035124 1.963672 0.999570 31.380135 92.819522 0.596698 0.422044 -1.056907 0.004615 -0.002058 0.009191 0.010489 0.020766 -0.001686 -0.005169 0.031248 0.043930 -0.033622 0.012577 0.021044 12.529844 14.639437 -6.889888 0.223204 17.364009 -0.674061 5.586087 0.000293 562 C 1.203380 27.417718 2.747892 0.036485 39.632167 0.45697323E+03 0.10840826E+05 10.216801 7.169020 -0.047221 1.984236 0.999432 27.618855 78.868395 0.612173 0.421755 -1.064472 0.000573 -0.019037 0.001924 0.019142 -0.009252 -0.009688 -0.006112 -0.018292 -0.064330 -0.026734 0.002913 0.023821 13.511181 12.802372 -4.569533 0.183263 21.703195 -1.569232 6.027977 0.000152 563 C 0.194366 26.501853 3.021031 -0.194012 36.258966 0.50029984E+03 0.12236982E+05 9.596521 7.543959 -0.001255 1.956184 0.999108 31.374073 93.353954 0.587033 0.426579 -1.053082 0.011273 -0.013825 -0.001261 0.017883 -0.006882 0.001506 0.005102 0.033726 0.011225 -0.021208 0.004845 0.016363 10.883079 10.364665 -0.386069 -0.449271 16.489790 -1.286404 5.794783 0.000597 564 C 0.495211 25.149682 3.145685 -0.029844 36.664096 0.45434121E+03 0.10754597E+05 9.597351 7.137639 -0.026048 2.007275 0.998466 27.371782 77.881549 0.615369 0.420493 -1.066086 -0.032326 0.005674 0.003927 0.033054 0.006494 0.005825 -0.002940 -0.058079 0.048629 -0.038545 0.015984 0.022561 11.411807 14.648032 -0.993422 -0.807703 14.196048 -0.862788 5.391343 0.000277 565 C 1.806760 24.715421 2.997200 0.266585 28.612870 0.34789101E+03 0.78034913E+04 8.442228 6.492599 -0.062864 2.011103 0.999564 25.532656 73.772917 0.600946 0.454386 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0.47343483E+03 0.11384990E+05 7.729635 7.023907 0.097610 1.983387 0.997392 32.960707 96.242799 0.651786 0.390777 -1.079838 0.008071 0.040519 0.057496 0.070801 -0.009460 -0.001543 0.006712 -0.004888 0.033678 -0.015718 0.000640 0.015078 8.079423 7.651531 0.078514 0.452768 7.605266 1.968063 8.981470 0.000028 569 C 16.505907 23.368360 4.724028 -0.514061 27.973612 0.48690180E+03 0.11803304E+05 7.819274 7.134121 0.027655 1.957972 0.997332 33.404998 98.260690 0.644574 0.391986 -1.077901 -0.013512 0.032543 -0.062755 0.071971 -0.006484 0.006886 0.005533 0.003635 0.064190 -0.019253 -0.004112 0.023365 8.128367 7.789537 -0.240351 0.589574 6.646821 -1.219627 9.948743 -0.000279 570 C 16.264217 30.742285 2.894544 0.122963 27.404710 0.35111428E+03 0.78630235E+04 8.092245 6.364799 0.085488 2.052141 0.998979 26.103842 74.401304 0.632139 0.432665 -1.049014 0.052839 0.028271 -0.001402 0.059943 0.025278 -0.002887 0.012565 0.025961 0.036486 -0.037523 0.013413 0.024110 9.706519 8.593779 -2.373283 -1.234364 14.810746 -0.576491 5.715032 0.005863 571 C 16.600555 29.403739 3.065027 -0.180898 33.767383 0.45292146E+03 0.10761741E+05 9.146345 7.122963 0.178041 2.036090 0.999239 29.593072 85.632257 0.613644 0.420078 -1.061480 0.000571 -0.001010 0.007237 0.007330 0.020869 -0.007219 0.001500 0.009739 0.023168 -0.026250 0.006678 0.019572 11.169965 9.197401 -3.886498 -1.366518 17.686050 -0.497193 6.626444 0.001933 572 C 0.912676 28.923497 2.582908 0.123187 35.735884 0.43807294E+03 0.10301332E+05 9.706006 7.122232 -0.193353 1.949386 0.999209 26.762256 76.523501 0.599849 0.434227 -1.054894 0.004175 0.013139 -0.001576 0.013876 0.000142 0.007733 0.001452 0.019272 -0.008472 -0.008867 -0.005656 0.014522 12.710499 9.492355 -3.825637 -0.985488 21.924409 -1.243626 6.714733 0.003194 573 C 1.788168 29.785208 1.930307 -0.179279 34.000959 0.46398622E+03 0.11102256E+05 9.221048 7.245241 0.001132 1.973589 0.998933 30.050221 87.540620 0.603348 0.424260 -1.057817 -0.006587 -0.001745 0.002675 0.007321 -0.012141 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31.136575 87.222059 0.617500 0.375859 -1.120160 -0.009066 0.057731 0.196316 0.204829 0.000030 -0.028524 0.043043 -0.060870 -0.003044 -0.055022 -0.008859 0.063881 17.113793 11.068022 -2.711392 -8.170243 14.781548 9.951615 25.491810 0.025673 658 O 10.865910 9.247890 6.051228 -0.590301 47.207380 0.74213812E+03 0.19440351E+05 10.627325 8.681928 -0.316852 1.922283 0.996736 29.893546 83.452248 0.613915 0.380872 -1.116363 0.034647 -0.185363 0.021468 0.189791 0.003389 -0.021504 0.006987 -0.060244 -0.066033 -0.042773 0.000862 0.041911 11.940106 9.270141 -0.180824 -0.774271 18.552834 2.549035 7.997343 0.000993 659 O 12.442811 11.068381 4.586541 -1.052980 99.451560 0.17464695E+04 0.56287301E+05 17.218563 13.111274 -0.310611 1.796370 0.999539 40.626142 123.096130 0.514869 0.369114 -1.132659 0.037432 -0.128100 -0.007820 0.133686 -0.014139 0.057346 0.020822 -0.032684 -0.084835 -0.079763 0.035737 0.044026 23.703213 12.877009 -0.269401 -6.420637 12.348834 -2.906868 45.883797 0.038751 660 O 6.415771 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0.354399 -1.143559 -0.026141 -0.038851 -0.034010 0.057874 -0.039454 0.013274 -0.013924 0.060406 0.121269 -0.070305 0.016250 0.054055 11.036738 7.537627 0.579749 3.538312 9.732504 -3.065543 15.840083 0.000669 666 O 6.344786 22.675926 7.779889 -0.639512 58.317147 0.76455726E+03 0.20173985E+05 12.239239 8.750912 -0.194016 1.933685 0.998362 31.141085 87.206750 0.618011 0.375602 -1.120436 0.008620 -0.057391 0.196196 0.204600 -0.000621 0.028097 -0.043008 -0.062631 -0.001184 -0.054661 -0.009810 0.064471 17.102099 11.060910 -2.710055 8.164295 14.771670 -9.943811 25.473716 0.010370 667 O 6.035490 24.811810 6.051228 -0.589701 47.139186 0.74089985E+03 0.19398885E+05 10.615709 8.673564 -0.315005 1.923219 0.996721 29.870443 83.355321 0.614359 0.380774 -1.116488 -0.034753 0.185053 0.021512 0.189513 0.002891 0.021365 -0.006907 -0.061134 -0.065177 -0.042686 0.000504 0.042182 11.925529 9.260962 -0.181762 0.773278 18.527012 -2.544292 7.988614 -0.000891 668 O 4.458589 22.991319 4.586541 -1.053406 99.408139 0.17457592E+04 0.56256232E+05 17.210796 13.106549 -0.307440 1.797269 0.999549 40.621075 123.054273 0.515105 0.368998 -1.132797 -0.036834 0.128789 -0.006605 0.134116 -0.013784 -0.057477 -0.021389 -0.030559 -0.083408 -0.079469 0.034465 0.045005 23.689778 12.871750 -0.269687 6.417119 12.343285 2.908315 45.854298 0.024292 669 O 0.000000 0.000000 3.660801 -0.921290 54.979990 0.12256976E+04 0.36145552E+05 11.279523 10.583060 -0.305609 1.862134 0.997007 35.679891 103.308795 0.606128 0.342666 -1.154264 0.000026 0.004601 0.037616 0.037896 0.024699 -0.000006 -0.004048 0.022566 0.070804 -0.039140 0.014819 0.024321 12.665853 13.229860 0.825131 -0.001192 10.547938 0.000089 14.219762 -0.040172 670 O 8.450700 17.029850 14.670699 -0.921305 54.981842 0.12257466E+04 0.36147384E+05 11.279819 10.583295 -0.305627 1.862119 0.997008 35.680584 103.311607 0.606118 0.342667 -1.154261 0.000045 -0.004593 -0.037597 0.037877 -0.024704 0.000013 -0.004045 0.022585 0.070780 -0.039144 0.014829 0.024315 12.666304 13.230122 -0.825503 0.001259 10.548059 -0.000002 14.220732 -0.040051 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.236846 The total net atomic charge of the unit cell is 0.000000 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= 569006 The rms potential error without charges in kcal/mol is= 5.12822 The rms potential error with partial charges in kcal/mol is= 2.39108 The RRMSE value at monopole order= 0.46626 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.38721 The RRMSE value at monopole order with cloud penetration is= 0.46550 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.63584 The RRMSE value at dipole order= 0.12399 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.63137 The RRMSE value at dipole order with cloud penetration= 0.12312 ****************************************************** 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.