100 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.598300 0.000000 0.000000 }, { 0.000000 13.878900 0.000000 }, { -0.923649 0.000000 15.316475 }] Dy -0.436769 12.334456 14.002475 1.993615 Dy 3.850446 5.395006 8.972238 1.993615 Dy 9.111420 1.544444 1.314000 1.993614 Dy 4.824205 8.483894 6.344237 1.993615 H 3.109764 1.264368 11.381673 0.112818 H 2.240357 2.251158 12.237864 0.122256 H 4.156967 3.264317 13.100181 0.100423 H 6.312241 2.612009 12.440041 0.113044 H 5.719960 1.486430 11.517989 0.122968 H 5.495981 1.532231 14.340816 0.082769 H 4.536472 13.370932 12.648345 0.121597 H 4.442943 13.348726 14.215220 0.105442 H 3.074707 1.340702 14.175398 0.091444 H 0.303912 8.203818 11.593040 0.112818 H 1.173320 9.190608 10.736849 0.122256 H 8.855010 10.203767 9.874531 0.100423 H 6.699735 9.551459 10.534672 0.113044 H 7.292017 8.425880 11.456723 0.122969 H 7.515996 8.471681 8.633897 0.082769 H 8.475504 6.431482 10.326367 0.121598 H 8.569034 6.409276 8.759492 0.105442 H 0.338970 8.280152 8.799315 0.091444 H 5.564887 12.614532 3.934802 0.112818 H 6.434294 11.627742 3.078611 0.122256 H 4.517684 10.614583 2.216294 0.100423 H 2.362410 11.266891 2.876434 0.113044 H 2.954691 12.392470 3.798486 0.122969 H 3.178670 12.346669 0.975659 0.082769 H 4.138179 0.507968 2.668130 0.121597 H 4.231708 0.530174 1.101255 0.105442 H 5.599944 12.538198 1.141077 0.091444 H 8.370739 5.675082 3.723435 0.112819 H 7.501331 4.688292 4.579626 0.122256 H -0.180359 3.675133 5.441944 0.100423 H 1.974916 4.327441 4.781803 0.113044 H 1.382634 5.453020 3.859752 0.122969 H 1.158655 5.407219 6.682578 0.082769 H 0.199147 7.447418 4.990108 0.121598 H 0.105617 7.469624 6.556983 0.105442 H 8.335681 5.598748 6.517160 0.091444 C 3.073823 1.755681 12.216420 -0.215837 C 4.246695 2.735531 12.280750 -0.095785 C 5.584658 1.977743 12.345079 -0.220330 C 5.597412 1.008996 13.518321 -0.112667 C 4.437166 0.048576 13.435612 -0.221962 C 3.109078 0.788322 13.366688 -0.091384 C 1.885476 13.755378 13.443270 0.633267 C 4.165572 3.683460 11.095254 0.645065 C 6.914885 0.259535 13.604093 0.675511 C 0.339854 8.695131 10.758292 -0.215837 C 8.765282 9.674981 10.693963 -0.095785 C 7.427319 8.917193 10.629634 -0.220330 C 7.414565 7.948446 9.456392 -0.112666 C 8.574811 6.988026 9.539101 -0.221963 C 0.304598 7.727772 9.608025 -0.091384 C 1.528201 6.815928 9.531442 0.633267 C -0.751896 10.622910 11.879458 0.645065 C 6.097092 7.198985 9.370619 0.675511 C 5.600828 12.123219 3.100055 -0.215837 C 4.427956 11.143369 3.035725 -0.095785 C 3.089993 11.901157 2.971396 -0.220330 C 3.077239 12.869904 1.798154 -0.112667 C 4.237485 13.830324 1.880863 -0.221962 C 5.565573 13.090578 1.949787 -0.091384 C 6.789175 0.123522 1.873205 0.633267 C 4.509079 10.195440 4.221221 0.645065 C 1.759766 13.619365 1.712382 0.675511 C 8.334797 5.183769 4.558183 -0.215837 C -0.090631 4.203919 4.622512 -0.095786 C 1.247332 4.961707 4.686841 -0.220330 C 1.260086 5.930454 5.860083 -0.112666 C 0.099840 6.890874 5.777374 -0.221963 C 8.370053 6.151128 5.708450 -0.091384 C 7.146450 7.062972 5.785033 0.633267 C -0.171753 3.255990 3.437017 0.645065 C 2.577559 6.679915 5.945856 0.675511 O 2.002524 12.567344 13.746536 -0.627272 O 0.745687 0.413591 13.244156 -0.652107 O 7.700847 0.520459 14.561373 -0.790978 O 7.220482 13.262677 12.786193 -0.575522 O 3.382641 4.666086 11.217786 -0.646429 O 4.826021 3.498871 10.075177 -0.669947 O 1.411153 5.627894 9.228176 -0.627272 O 2.667989 7.353041 9.730557 -0.652107 O 5.311129 7.459909 8.413340 -0.790978 O 5.791494 6.323227 10.188519 -0.575522 O 0.031036 11.605536 11.756926 -0.646429 O 8.185955 10.438321 12.899535 -0.669947 O 6.672127 1.311556 1.569939 -0.627272 O 7.928964 13.465309 2.072319 -0.652107 O 0.973804 13.358441 0.755102 -0.790978 O 1.454169 0.616223 2.530282 -0.575522 O 5.292010 9.212814 4.098689 -0.646429 O 3.848630 10.380029 5.241298 -0.669947 O 7.263498 8.251006 6.088299 -0.627272 O 6.006662 6.525859 5.585918 -0.652107 O 3.363522 6.418991 6.903135 -0.790978 O 2.883157 7.555673 5.127956 -0.575522 O 8.643615 2.273364 3.559549 -0.646429 O 0.488696 3.440579 2.416940 -0.669947 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 Dy -0.436769 12.334456 14.002475 1.993615 102.758114 0.23618557E+04 0.75608291E+05 14.702303 13.217253 2.352907 2.482148 0.999874 73.380259 169.401530 0.689810 0.277371 -1.320780 -0.012053 -0.001731 0.045693 0.047288 -0.075471 -0.068665 -0.117605 -0.051111 0.043534 -0.174513 0.040229 0.134284 16.839783 16.886242 1.778441 2.335518 15.769827 6.501189 17.863282 -0.000024 2 Dy 3.850446 5.395006 8.972238 1.993615 102.758056 0.23618541E+04 0.75608226E+05 14.702297 13.217248 2.352907 2.482148 0.999874 73.380248 169.401484 0.689811 0.277371 -1.320780 0.012053 -0.001731 -0.045693 0.047288 0.075471 -0.068665 0.117605 -0.051112 0.043534 -0.174513 0.040229 0.134284 16.839776 16.886236 -1.778436 2.335515 15.769824 -6.501186 17.863268 -0.000025 3 Dy 9.111420 1.544444 1.314000 1.993614 102.758211 0.23618584E+04 0.75608400E+05 14.702315 13.217263 2.352906 2.482148 0.999874 73.380268 169.401589 0.689810 0.277371 -1.320780 0.012053 0.001731 -0.045693 0.047288 -0.075471 -0.068665 -0.117605 -0.051112 0.043534 -0.174513 0.040229 0.134284 16.839798 16.886256 1.778444 2.335521 15.769841 6.501196 17.863297 -0.000024 4 Dy 4.824205 8.483894 6.344237 1.993615 102.758108 0.23618556E+04 0.75608288E+05 14.702303 13.217253 2.352906 2.482148 0.999874 73.380256 169.401525 0.689810 0.277371 -1.320780 -0.012053 0.001731 0.045693 0.047288 0.075471 -0.068665 0.117605 -0.051112 0.043534 -0.174513 0.040229 0.134284 16.839783 16.886242 -1.778437 2.335516 15.769831 -6.501189 17.863276 -0.000025 5 H 3.109764 1.264368 11.381673 0.112818 1.137872 0.92975733E+01 0.93072500E+02 1.704053 1.706693 -0.601135 2.582040 0.999923 3.272354 8.719916 0.520813 1.174823 -0.737472 0.003302 -0.016930 -0.019487 0.026024 0.003415 -0.000222 0.003242 -0.006125 0.002093 -0.005381 -0.000511 0.005892 1.687656 1.465990 0.033735 -0.003423 1.619929 0.187931 1.977050 -0.000016 6 H 2.240357 2.251158 12.237864 0.122256 1.160911 0.90631354E+01 0.90408506E+02 1.730783 1.685106 -0.932799 2.432540 0.997672 3.367553 9.042637 0.522598 1.174917 -0.735335 -0.025854 0.015967 0.005245 0.030836 -0.006701 0.000695 0.001141 0.001918 -0.010410 -0.005785 -0.002724 0.008508 1.744613 2.092401 -0.300910 -0.005583 1.713762 -0.142807 1.427677 -0.000010 7 H 4.156967 3.264317 13.100181 0.100423 1.205766 0.99969445E+01 0.10159159E+03 1.746087 1.746964 -0.714551 2.526207 0.999229 3.363781 8.940999 0.526482 1.144807 -0.744546 -0.004439 0.017278 0.029657 0.034609 0.000674 0.000462 0.005776 0.000222 -0.002139 -0.006032 0.000344 0.005687 1.742166 1.505013 -0.037007 -0.015397 1.798094 0.114974 1.923391 -0.000016 8 H 6.312241 2.612009 12.440041 0.113044 1.075672 0.81694857E+01 0.78885973E+02 1.609263 1.572795 -0.588127 2.587374 0.999967 3.164817 8.183540 0.558625 1.135484 -0.746529 0.017953 0.019477 0.001575 0.026536 0.002685 0.002135 -0.001187 -0.002024 -0.015536 -0.006184 0.000720 0.005464 1.619137 1.812373 0.346884 0.052021 1.696701 -0.080044 1.348337 -0.000013 9 H 5.719960 1.486430 11.517989 0.122968 1.185301 0.98023910E+01 0.99818264E+02 1.770203 1.766013 -0.894587 2.454112 0.997644 3.402648 9.261646 0.504128 1.193128 -0.731782 0.000025 -0.015635 -0.024157 0.028775 -0.001723 -0.002182 0.004861 -0.000658 0.008506 -0.004391 -0.002603 0.006995 1.760661 1.560898 -0.106924 -0.083981 1.694139 0.146214 2.026947 -0.000012 10 H 5.495981 1.532231 14.340816 0.082769 1.282311 0.10932834E+02 0.11603989E+03 1.942509 1.919564 -1.266290 2.256632 0.992839 4.017112 11.691236 0.456591 1.263874 -0.711182 -0.012892 0.019156 0.025105 0.034108 0.000259 -0.003630 0.002970 -0.009129 -0.006222 -0.006868 0.000156 0.006712 1.970274 1.802774 -0.042588 0.047366 1.749844 0.137294 2.358202 -0.000005 11 H 4.536472 13.370932 12.648345 0.121597 1.146074 0.92855645E+01 0.93378258E+02 1.738970 1.725093 -0.766551 2.512973 0.998925 3.360989 9.121295 0.506781 1.201844 -0.729711 0.000629 -0.012937 -0.025939 0.028993 0.002480 0.001914 0.007063 -0.003600 0.009082 -0.005800 -0.003777 0.009577 1.740484 1.598154 -0.049122 -0.076387 1.697383 0.320651 1.925914 -0.000011 12 H 4.442943 13.348726 14.215220 0.105442 1.150559 0.89152084E+01 0.90043077E+02 1.827653 1.752310 -0.914721 2.429666 0.996388 3.679885 10.494095 0.469532 1.291581 -0.706369 -0.002969 -0.013810 0.022750 0.026779 -0.000826 0.000869 -0.005524 0.000017 0.010268 -0.005258 -0.001845 0.007102 1.875633 1.616967 0.032384 -0.035368 1.717757 -0.504756 2.292173 -0.000005 13 H 3.074707 1.340702 14.175398 0.091444 1.199321 0.10116385E+02 0.10447369E+03 1.819372 1.817943 -0.799346 2.476085 0.997816 3.642207 10.186913 0.484126 1.225086 -0.722489 0.006512 0.026147 0.021714 0.034606 -0.004699 0.000032 0.005005 -0.005230 0.005127 -0.007138 -0.000668 0.007805 1.836197 1.684919 0.029111 -0.070573 1.671478 0.082253 2.152193 -0.000006 14 H 0.303912 8.203818 11.593040 0.112818 1.137872 0.92975765E+01 0.93072536E+02 1.704053 1.706693 -0.601135 2.582040 0.999923 3.272354 8.719915 0.520813 1.174823 -0.737473 -0.003302 -0.016930 0.019487 0.026024 -0.003415 -0.000222 -0.003242 -0.006125 0.002093 -0.005381 -0.000511 0.005892 1.687656 1.465990 -0.033735 -0.003424 1.619929 -0.187930 1.977050 -0.000016 15 H 1.173320 9.190608 10.736849 0.122256 1.160912 0.90631393E+01 0.90408562E+02 1.730784 1.685107 -0.932799 2.432541 0.997672 3.367554 9.042643 0.522598 1.174918 -0.735335 0.025854 0.015967 -0.005245 0.030836 0.006701 0.000695 -0.001141 0.001918 -0.010410 -0.005785 -0.002724 0.008508 1.744614 2.092402 0.300910 -0.005582 1.713763 0.142807 1.427677 -0.000010 16 H 8.855010 10.203767 9.874531 0.100423 1.205766 0.99969356E+01 0.10159146E+03 1.746085 1.746963 -0.714551 2.526207 0.999229 3.363780 8.940990 0.526483 1.144805 -0.744546 0.004439 0.017278 -0.029657 0.034609 -0.000674 0.000462 -0.005776 0.000222 -0.002139 -0.006032 0.000344 0.005687 1.742164 1.505011 0.037007 -0.015397 1.798091 -0.114974 1.923389 -0.000016 17 H 6.699735 9.551459 10.534672 0.113044 1.075673 0.81694938E+01 0.78886077E+02 1.609264 1.572797 -0.588128 2.587374 0.999967 3.164817 8.183543 0.558624 1.135485 -0.746529 -0.017953 0.019477 -0.001575 0.026536 -0.002685 0.002135 0.001187 -0.002024 -0.015536 -0.006184 0.000720 0.005464 1.619138 1.812375 -0.346885 0.052021 1.696702 0.080044 1.348338 -0.000013 18 H 7.292017 8.425880 11.456723 0.122969 1.185300 0.98023779E+01 0.99818101E+02 1.770202 1.766012 -0.894587 2.454112 0.997644 3.402647 9.261643 0.504129 1.193128 -0.731782 -0.000025 -0.015635 0.024157 0.028775 0.001723 -0.002182 -0.004861 -0.000658 0.008506 -0.004392 -0.002603 0.006995 1.760660 1.560897 0.106924 -0.083980 1.694139 -0.146214 2.026944 -0.000012 19 H 7.515996 8.471681 8.633897 0.082769 1.282311 0.10932837E+02 0.11603992E+03 1.942508 1.919564 -1.266290 2.256632 0.992839 4.017112 11.691233 0.456592 1.263873 -0.711182 0.012892 0.019156 -0.025105 0.034108 -0.000259 -0.003630 -0.002970 -0.009129 -0.006222 -0.006868 0.000156 0.006712 1.970273 1.802774 0.042588 0.047366 1.749844 -0.137294 2.358202 -0.000005 20 H 8.475504 6.431482 10.326367 0.121598 1.146071 0.92855381E+01 0.93377915E+02 1.738966 1.725090 -0.766550 2.512974 0.998925 3.360986 9.121280 0.506782 1.201842 -0.729711 -0.000628 -0.012937 0.025939 0.028993 -0.002480 0.001914 -0.007063 -0.003600 0.009082 -0.005800 -0.003777 0.009577 1.740480 1.598152 0.049123 -0.076387 1.697380 -0.320650 1.925910 -0.000012 21 H 8.569034 6.409276 8.759492 0.105442 1.150560 0.89152143E+01 0.90043150E+02 1.827654 1.752311 -0.914721 2.429666 0.996388 3.679885 10.494095 0.469532 1.291581 -0.706369 0.002969 -0.013810 -0.022750 0.026779 0.000826 0.000869 0.005524 0.000017 0.010268 -0.005258 -0.001845 0.007102 1.875633 1.616967 -0.032384 -0.035368 1.717758 0.504756 2.292175 -0.000005 22 H 0.338970 8.280152 8.799315 0.091444 1.199321 0.10116387E+02 0.10447371E+03 1.819372 1.817943 -0.799346 2.476085 0.997816 3.642207 10.186912 0.484126 1.225085 -0.722489 -0.006512 0.026147 -0.021714 0.034606 0.004699 0.000032 -0.005005 -0.005230 0.005127 -0.007138 -0.000668 0.007806 1.836197 1.684919 -0.029111 -0.070574 1.671478 -0.082253 2.152194 -0.000006 23 H 5.564887 12.614532 3.934802 0.112818 1.137871 0.92975634E+01 0.93072373E+02 1.704052 1.706692 -0.601134 2.582040 0.999923 3.272353 8.719911 0.520813 1.174823 -0.737473 -0.003302 0.016930 0.019487 0.026024 0.003415 -0.000222 0.003242 -0.006125 0.002093 -0.005381 -0.000511 0.005892 1.687655 1.465989 0.033735 -0.003423 1.619928 0.187930 1.977049 -0.000016 24 H 6.434294 11.627742 3.078611 0.122256 1.160912 0.90631374E+01 0.90408526E+02 1.730782 1.685106 -0.932800 2.432540 0.997672 3.367554 9.042638 0.522599 1.174917 -0.735335 0.025854 -0.015967 -0.005245 0.030836 -0.006701 0.000695 0.001141 0.001918 -0.010410 -0.005785 -0.002724 0.008508 1.744613 2.092400 -0.300910 -0.005583 1.713762 -0.142807 1.427676 -0.000010 25 H 4.517684 10.614583 2.216294 0.100423 1.205765 0.99969265E+01 0.10159135E+03 1.746085 1.746962 -0.714551 2.526207 0.999229 3.363779 8.940989 0.526483 1.144806 -0.744546 0.004439 -0.017278 -0.029657 0.034609 0.000674 0.000462 0.005776 0.000222 -0.002139 -0.006032 0.000344 0.005687 1.742164 1.505011 -0.037007 -0.015397 1.798091 0.114974 1.923389 -0.000016 26 H 2.362410 11.266891 2.876434 0.113044 1.075672 0.81694823E+01 0.78885935E+02 1.609263 1.572795 -0.588127 2.587374 0.999967 3.164816 8.183538 0.558624 1.135484 -0.746529 -0.017953 -0.019477 -0.001575 0.026536 0.002685 0.002135 -0.001187 -0.002024 -0.015536 -0.006184 0.000720 0.005464 1.619137 1.812373 0.346884 0.052021 1.696701 -0.080044 1.348337 -0.000013 27 H 2.954691 12.392470 3.798486 0.122969 1.185301 0.98023911E+01 0.99818268E+02 1.770203 1.766013 -0.894587 2.454112 0.997644 3.402648 9.261647 0.504128 1.193128 -0.731782 -0.000025 0.015635 0.024157 0.028775 -0.001723 -0.002182 0.004861 -0.000658 0.008506 -0.004391 -0.002603 0.006995 1.760661 1.560898 -0.106924 -0.083981 1.694139 0.146214 2.026946 -0.000012 28 H 3.178670 12.346669 0.975659 0.082769 1.282311 0.10932837E+02 0.11603992E+03 1.942508 1.919564 -1.266290 2.256632 0.992839 4.017112 11.691233 0.456592 1.263873 -0.711182 0.012892 -0.019156 -0.025105 0.034108 0.000259 -0.003630 0.002970 -0.009129 -0.006222 -0.006868 0.000156 0.006712 1.970273 1.802774 -0.042588 0.047366 1.749844 0.137294 2.358202 -0.000005 29 H 4.138179 0.507968 2.668130 0.121597 1.146072 0.92855496E+01 0.93378075E+02 1.738969 1.725092 -0.766549 2.512974 0.998925 3.360986 9.121287 0.506781 1.201845 -0.729711 -0.000629 0.012937 0.025939 0.028993 0.002480 0.001914 0.007063 -0.003600 0.009082 -0.005800 -0.003777 0.009577 1.740483 1.598154 -0.049122 -0.076387 1.697382 0.320651 1.925913 -0.000012 30 H 4.231708 0.530174 1.101255 0.105442 1.150559 0.89152029E+01 0.90043014E+02 1.827653 1.752310 -0.914721 2.429666 0.996388 3.679884 10.494094 0.469532 1.291582 -0.706369 0.002969 0.013810 -0.022750 0.026779 -0.000826 0.000869 -0.005524 0.000017 0.010269 -0.005257 -0.001845 0.007102 1.875633 1.616967 0.032384 -0.035368 1.717757 -0.504756 2.292173 -0.000005 31 H 5.599944 12.538198 1.141077 0.091444 1.199321 0.10116388E+02 0.10447373E+03 1.819372 1.817943 -0.799346 2.476085 0.997816 3.642207 10.186912 0.484126 1.225085 -0.722489 -0.006512 -0.026147 -0.021714 0.034606 -0.004699 0.000032 0.005005 -0.005230 0.005127 -0.007138 -0.000668 0.007806 1.836197 1.684919 0.029111 -0.070573 1.671478 0.082253 2.152194 -0.000006 32 H 8.370739 5.675082 3.723435 0.112819 1.137872 0.92975699E+01 0.93072457E+02 1.704053 1.706692 -0.601135 2.582040 0.999923 3.272353 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0.81694916E+01 0.78886050E+02 1.609264 1.572797 -0.588128 2.587374 0.999967 3.164817 8.183543 0.558624 1.135485 -0.746529 0.017953 -0.019477 0.001575 0.026536 -0.002685 0.002135 0.001187 -0.002024 -0.015536 -0.006184 0.000720 0.005464 1.619138 1.812375 -0.346885 0.052021 1.696702 0.080044 1.348337 -0.000013 36 H 1.382634 5.453020 3.859752 0.122969 1.185302 0.98023969E+01 0.99818355E+02 1.770204 1.766014 -0.894587 2.454112 0.997644 3.402650 9.261658 0.504128 1.193129 -0.731781 0.000025 0.015635 -0.024157 0.028775 0.001723 -0.002182 -0.004861 -0.000658 0.008506 -0.004391 -0.002603 0.006995 1.760663 1.560899 0.106924 -0.083981 1.694141 -0.146214 2.026948 -0.000012 37 H 1.158655 5.407219 6.682578 0.082769 1.282311 0.10932837E+02 0.11603992E+03 1.942508 1.919564 -1.266290 2.256632 0.992839 4.017112 11.691233 0.456592 1.263873 -0.711182 -0.012892 -0.019156 0.025105 0.034108 -0.000259 -0.003630 -0.002970 -0.009129 -0.006222 -0.006868 0.000156 0.006712 1.970273 1.802774 0.042588 0.047366 1.749844 -0.137294 2.358202 -0.000005 38 H 0.199147 7.447418 4.990108 0.121598 1.146070 0.92855268E+01 0.93377776E+02 1.738965 1.725089 -0.766549 2.512974 0.998925 3.360984 9.121274 0.506782 1.201843 -0.729711 0.000628 0.012937 -0.025939 0.028993 -0.002480 0.001914 -0.007063 -0.003600 0.009082 -0.005800 -0.003777 0.009577 1.740480 1.598151 0.049122 -0.076387 1.697379 -0.320650 1.925909 -0.000012 39 H 0.105617 7.469624 6.556983 0.105442 1.150560 0.89152147E+01 0.90043153E+02 1.827654 1.752311 -0.914721 2.429666 0.996388 3.679885 10.494094 0.469532 1.291581 -0.706369 -0.002969 0.013810 0.022750 0.026779 0.000826 0.000869 0.005524 0.000017 0.010268 -0.005257 -0.001845 0.007102 1.875633 1.616967 -0.032384 -0.035368 1.717758 0.504756 2.292174 -0.000005 40 H 8.335681 5.598748 6.517160 0.091444 1.199322 0.10116389E+02 0.10447373E+03 1.819372 1.817943 -0.799346 2.476085 0.997816 3.642207 10.186912 0.484126 1.225085 -0.722489 0.006512 -0.026147 0.021714 0.034606 0.004699 0.000032 -0.005005 -0.005230 0.005127 -0.007138 -0.000668 0.007806 1.836197 1.684919 -0.029111 -0.070574 1.671478 -0.082253 2.152194 -0.000006 41 C 3.073823 1.755681 12.216420 -0.215837 26.161355 0.40859427E+03 0.95023202E+04 7.773284 6.750646 -0.122746 1.953110 0.998094 29.418961 85.406411 0.629708 0.418244 -1.058100 0.066949 -0.010857 0.063792 0.093110 0.013765 0.005608 -0.009451 0.000259 -0.053466 -0.023932 0.001061 0.022871 8.711409 8.343025 1.726977 -0.648389 9.682685 -3.311910 8.108518 -0.000018 42 C 4.246695 2.735531 12.280750 -0.095785 30.331717 0.42238711E+03 0.98056987E+04 8.502709 6.781465 -0.180115 1.965806 0.997754 27.118418 76.112308 0.646205 0.408289 -1.075267 0.006115 -0.091302 0.011515 0.092228 -0.002846 -0.008651 0.012017 0.019573 -0.109871 -0.040494 0.010284 0.030210 10.543614 8.890645 -0.563425 0.722684 12.877412 -5.454618 9.862785 -0.000009 43 C 5.584658 1.977743 12.345079 -0.220330 26.845813 0.41676064E+03 0.97238116E+04 7.887458 6.797384 -0.077752 1.965026 0.998526 29.420966 85.078859 0.631434 0.415746 -1.061483 -0.072626 -0.013079 0.048221 0.088153 0.000052 -0.003087 -0.028231 0.003708 -0.042704 -0.034495 0.008910 0.025585 8.966261 8.963508 -1.802662 1.308799 9.422129 -3.491898 8.513145 -0.000017 44 C 5.597412 1.008996 13.518321 -0.112667 31.062206 0.44037105E+03 0.10403862E+05 8.751697 7.004212 -0.387502 1.890668 0.997419 28.298773 82.002261 0.620582 0.417764 -1.061560 -0.078749 0.007539 -0.068659 0.104748 0.015421 0.000982 -0.009067 -0.006636 0.014726 -0.019993 0.002906 0.017087 10.679438 14.282796 -1.822922 2.107235 8.981203 -2.689503 8.774314 -0.000004 45 C 4.437166 0.048576 13.435612 -0.221962 26.595989 0.42395553E+03 0.99794026E+04 7.902717 6.901721 -0.254957 1.906380 0.998047 30.066694 88.638445 0.617584 0.421333 -1.053144 -0.013800 0.091586 -0.009706 0.093127 0.013307 0.007131 -0.011080 0.006574 -0.059558 -0.027224 0.003551 0.023673 8.857368 12.623664 0.409549 0.194089 7.129341 -0.955307 6.819099 -0.000010 46 C 3.109078 0.788322 13.366688 -0.091384 29.942701 0.42270669E+03 0.98518890E+04 8.476548 6.826338 -0.208277 1.956394 0.997936 27.397633 77.998349 0.635708 0.413397 -1.067913 0.068131 0.015333 -0.065530 0.095766 -0.024869 0.008188 -0.006754 -0.010765 -0.020961 -0.022296 -0.009441 0.031737 10.223061 13.517531 2.328168 -0.952472 9.157151 -2.873353 7.994500 -0.000003 47 C 1.885476 13.755378 13.443270 0.633267 20.942023 0.24469218E+03 0.50369353E+04 7.105329 5.600712 0.004391 2.075332 0.999200 21.666984 60.382371 0.618959 0.480726 -1.015623 -0.025883 -0.031228 -0.030834 0.050950 -0.040685 0.001262 0.041211 -0.026360 0.369309 -0.107239 -0.025560 0.132799 8.280208 12.083475 2.480351 -0.324410 8.259659 -1.265395 4.497491 -0.000004 48 C 4.165572 3.683460 11.095254 0.645065 22.470589 0.24143285E+03 0.49505460E+04 7.468718 5.554123 -0.123078 2.031498 0.999292 21.573609 59.899978 0.623424 0.479144 -1.017007 0.014488 0.024184 -0.018349 0.033637 0.071236 0.033079 0.067632 0.070626 -0.208084 -0.111439 -0.023553 0.134992 9.302454 5.970817 -1.832696 -0.490062 11.479948 -5.437808 10.456598 -0.000006 49 C 6.914885 0.259535 13.604093 0.675511 21.822605 0.23029452E+03 0.46917741E+04 7.395097 5.496737 -0.168801 2.025865 0.999176 21.407634 60.292766 0.611076 0.491991 -1.004908 0.063854 -0.004444 0.003774 0.064119 0.093448 -0.045469 -0.074299 -0.038779 0.063117 -0.107465 -0.037737 0.145202 8.977320 12.487186 -3.300965 2.272471 6.827054 1.108872 7.617722 -0.000004 50 C 0.339854 8.695131 10.758292 -0.215837 26.161371 0.40859442E+03 0.95023245E+04 7.773287 6.750647 -0.122746 1.953110 0.998094 29.418962 85.406416 0.629708 0.418244 -1.058100 -0.066949 -0.010857 -0.063792 0.093110 -0.013765 0.005608 0.009451 0.000258 -0.053466 -0.023932 0.001061 0.022871 8.711414 8.343028 -1.726974 -0.648389 9.682690 3.311917 8.108523 -0.000018 51 C 8.765282 9.674981 10.693963 -0.095785 30.331747 0.42238735E+03 0.98057057E+04 8.502715 6.781467 -0.180116 1.965806 0.997754 27.118420 76.112317 0.646205 0.408289 -1.075267 -0.006115 -0.091302 -0.011515 0.092228 0.002846 -0.008651 -0.012017 0.019573 -0.109871 -0.040494 0.010284 0.030210 10.543625 8.890648 0.563422 0.722680 12.877429 5.454631 9.862797 -0.000009 52 C 7.427319 8.917193 10.629634 -0.220330 26.845815 0.41676068E+03 0.97238132E+04 7.887460 6.797385 -0.077752 1.965026 0.998526 29.420970 85.078882 0.631434 0.415746 -1.061483 0.072626 -0.013079 -0.048221 0.088153 -0.000052 -0.003087 0.028231 0.003708 -0.042704 -0.034494 0.008910 0.025585 8.966263 8.963512 1.802662 1.308800 9.422131 3.491900 8.513146 -0.000017 53 C 7.414565 7.948446 9.456392 -0.112666 31.062207 0.44037098E+03 0.10403860E+05 8.751696 7.004211 -0.387502 1.890669 0.997419 28.298769 82.002240 0.620582 0.417764 -1.061560 0.078749 0.007539 0.068659 0.104748 -0.015421 0.000982 0.009067 -0.006636 0.014726 -0.019993 0.002906 0.017087 10.679439 14.282798 1.822924 2.107237 8.981203 2.689505 8.774315 -0.000004 54 C 8.574811 6.988026 9.539101 -0.221963 26.596000 0.42395562E+03 0.99794050E+04 7.902719 6.901721 -0.254957 1.906380 0.998047 30.066699 88.638456 0.617584 0.421333 -1.053144 0.013800 0.091586 0.009706 0.093127 -0.013307 0.007131 0.011080 0.006574 -0.059558 -0.027224 0.003551 0.023673 8.857371 12.623669 -0.409544 0.194088 7.129345 0.955309 6.819099 -0.000010 55 C 0.304598 7.727772 9.608025 -0.091384 29.942696 0.42270653E+03 0.98518843E+04 8.476546 6.826337 -0.208278 1.956394 0.997936 27.397633 77.998346 0.635709 0.413397 -1.067913 -0.068131 0.015333 0.065530 0.095766 0.024870 0.008188 0.006754 -0.010765 -0.020962 -0.022296 -0.009441 0.031737 10.223059 13.517527 -2.328158 -0.952471 9.157150 2.873356 7.994501 -0.000004 56 C 1.528201 6.815928 9.531442 0.633267 20.942012 0.24469209E+03 0.50369330E+04 7.105326 5.600711 0.004391 2.075332 0.999200 21.666983 60.382367 0.618959 0.480726 -1.015623 0.025883 -0.031228 0.030834 0.050950 0.040685 0.001262 -0.041211 -0.026360 0.369309 -0.107239 -0.025560 0.132799 8.280205 12.083467 -2.480346 -0.324409 8.259655 1.265397 4.497491 -0.000004 57 C -0.751896 10.622910 11.879458 0.645065 22.470595 0.24143286E+03 0.49505462E+04 7.468719 5.554123 -0.123078 2.031498 0.999292 21.573608 59.899976 0.623424 0.479144 -1.017007 -0.014488 0.024184 0.018349 0.033637 -0.071236 0.033079 -0.067632 0.070626 -0.208084 -0.111439 -0.023553 0.134992 9.302457 5.970819 1.832695 -0.490063 11.479952 5.437811 10.456601 -0.000005 58 C 6.097092 7.198985 9.370619 0.675511 21.822611 0.23029455E+03 0.46917749E+04 7.395099 5.496738 -0.168801 2.025865 0.999176 21.407635 60.292775 0.611076 0.491992 -1.004908 -0.063854 -0.004444 -0.003774 0.064120 -0.093448 -0.045469 0.074299 -0.038779 0.063116 -0.107465 -0.037738 0.145202 8.977325 12.487201 3.300970 2.272474 6.827055 -1.108868 7.617719 -0.000004 59 C 5.600828 12.123219 3.100055 -0.215837 26.161362 0.40859441E+03 0.95023242E+04 7.773286 6.750647 -0.122746 1.953110 0.998094 29.418965 85.406422 0.629708 0.418244 -1.058100 -0.066949 0.010857 -0.063792 0.093110 0.013765 0.005608 -0.009451 0.000258 -0.053466 -0.023932 0.001061 0.022871 8.711411 8.343027 1.726978 -0.648389 9.682688 -3.311911 8.108519 -0.000018 60 C 4.427956 11.143369 3.035725 -0.095785 30.331723 0.42238716E+03 0.98057004E+04 8.502710 6.781466 -0.180116 1.965806 0.997754 27.118418 76.112308 0.646205 0.408289 -1.075267 -0.006115 0.091302 -0.011515 0.092228 -0.002846 -0.008651 0.012017 0.019573 -0.109871 -0.040494 0.010284 0.030210 10.543616 8.890647 -0.563425 0.722684 12.877416 -5.454621 9.862787 -0.000009 61 C 3.089993 11.901157 2.971396 -0.220330 26.845821 0.41676080E+03 0.97238164E+04 7.887461 6.797385 -0.077752 1.965026 0.998526 29.420972 85.078886 0.631434 0.415746 -1.061483 0.072626 0.013079 -0.048221 0.088153 0.000052 -0.003087 -0.028231 0.003708 -0.042704 -0.034495 0.008910 0.025585 8.966264 8.963511 -1.802663 1.308800 9.422132 -3.491900 8.513148 -0.000017 62 C 3.077239 12.869904 1.798154 -0.112667 31.062202 0.44037098E+03 0.10403860E+05 8.751696 7.004212 -0.387502 1.890669 0.997419 28.298770 82.002247 0.620582 0.417764 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0.50369353E+04 7.105329 5.600712 0.004391 2.075332 0.999200 21.666985 60.382374 0.618959 0.480726 -1.015623 0.025883 0.031228 0.030834 0.050950 -0.040685 0.001261 0.041211 -0.026360 0.369309 -0.107239 -0.025560 0.132799 8.280208 12.083474 2.480351 -0.324410 8.259659 -1.265395 4.497491 -0.000004 66 C 4.509079 10.195440 4.221221 0.645065 22.470587 0.24143283E+03 0.49505454E+04 7.468717 5.554123 -0.123078 2.031498 0.999292 21.573608 59.899972 0.623424 0.479144 -1.017008 -0.014488 -0.024184 0.018349 0.033637 0.071236 0.033079 0.067632 0.070626 -0.208084 -0.111439 -0.023553 0.134992 9.302453 5.970817 -1.832696 -0.490062 11.479947 -5.437807 10.456596 -0.000006 67 C 1.759766 13.619365 1.712382 0.675511 21.822604 0.23029451E+03 0.46917738E+04 7.395097 5.496737 -0.168801 2.025866 0.999176 21.407634 60.292769 0.611076 0.491992 -1.004908 -0.063854 0.004444 -0.003774 0.064119 0.093448 -0.045469 -0.074299 -0.038779 0.063116 -0.107465 -0.037737 0.145202 8.977321 12.487186 -3.300965 2.272471 6.827054 1.108871 7.617722 -0.000004 68 C 8.334797 5.183769 4.558183 -0.215837 26.161375 0.40859449E+03 0.95023268E+04 7.773289 6.750648 -0.122746 1.953110 0.998094 29.418966 85.406439 0.629708 0.418244 -1.058100 0.066949 0.010857 0.063792 0.093110 -0.013765 0.005608 0.009451 0.000259 -0.053465 -0.023932 0.001061 0.022871 8.711416 8.343031 -1.726974 -0.648389 9.682692 3.311918 8.108525 -0.000018 69 C -0.090631 4.203919 4.622512 -0.095786 30.331753 0.42238743E+03 0.98057079E+04 8.502716 6.781468 -0.180116 1.965806 0.997754 27.118421 76.112321 0.646205 0.408289 -1.075266 0.006115 0.091302 0.011514 0.092228 0.002846 -0.008651 -0.012017 0.019573 -0.109871 -0.040494 0.010284 0.030210 10.543627 8.890651 0.563423 0.722680 12.877432 5.454634 9.862799 -0.000009 70 C 1.247332 4.961707 4.686841 -0.220330 26.845815 0.41676068E+03 0.97238135E+04 7.887460 6.797385 -0.077752 1.965026 0.998526 29.420973 85.078903 0.631434 0.415746 -1.061483 -0.072626 0.013079 0.048221 0.088153 -0.000052 -0.003087 0.028231 0.003708 -0.042704 -0.034495 0.008910 0.025585 8.966264 8.963513 1.802663 1.308800 9.422131 3.491900 8.513148 -0.000017 71 C 1.260086 5.930454 5.860083 -0.112666 31.062207 0.44037098E+03 0.10403860E+05 8.751696 7.004211 -0.387501 1.890669 0.997419 28.298769 82.002241 0.620582 0.417764 -1.061560 -0.078749 -0.007539 -0.068659 0.104748 -0.015421 0.000982 0.009067 -0.006636 0.014726 -0.019993 0.002906 0.017087 10.679439 14.282797 1.822924 2.107237 8.981203 2.689506 8.774316 -0.000004 72 C 0.099840 6.890874 5.777374 -0.221963 26.596000 0.42395563E+03 0.99794050E+04 7.902718 6.901721 -0.254956 1.906380 0.998047 30.066697 88.638444 0.617584 0.421333 -1.053144 -0.013800 -0.091586 -0.009706 0.093127 -0.013307 0.007131 0.011080 0.006574 -0.059558 -0.027224 0.003551 0.023673 8.857371 12.623669 -0.409544 0.194088 7.129344 0.955309 6.819099 -0.000010 73 C 8.370053 6.151128 5.708450 -0.091384 29.942692 0.42270645E+03 0.98518819E+04 8.476545 6.826336 -0.208277 1.956394 0.997936 27.397630 77.998332 0.635709 0.413397 -1.067913 0.068131 -0.015333 -0.065530 0.095766 0.024870 0.008188 0.006754 -0.010765 -0.020962 -0.022296 -0.009441 0.031737 10.223058 13.517525 -2.328158 -0.952471 9.157149 2.873356 7.994500 -0.000003 74 C 7.146450 7.062972 5.785033 0.633267 20.942013 0.24469210E+03 0.50369332E+04 7.105327 5.600711 0.004391 2.075332 0.999200 21.666983 60.382367 0.618959 0.480726 -1.015623 -0.025883 0.031228 -0.030834 0.050950 0.040685 0.001262 -0.041210 -0.026360 0.369309 -0.107239 -0.025559 0.132799 8.280205 12.083467 -2.480346 -0.324409 8.259656 1.265397 4.497491 -0.000004 75 C -0.171753 3.255990 3.437017 0.645065 22.470592 0.24143281E+03 0.49505450E+04 7.468719 5.554123 -0.123078 2.031498 0.999292 21.573608 59.899979 0.623424 0.479144 -1.017007 0.014488 -0.024184 -0.018349 0.033637 -0.071236 0.033079 -0.067632 0.070626 -0.208084 -0.111439 -0.023553 0.134992 9.302457 5.970819 1.832695 -0.490063 11.479951 5.437811 10.456600 -0.000005 76 C 2.577559 6.679915 5.945856 0.675511 21.822609 0.23029452E+03 0.46917742E+04 7.395099 5.496738 -0.168801 2.025865 0.999176 21.407634 60.292773 0.611076 0.491992 -1.004908 0.063854 0.004444 0.003774 0.064120 -0.093448 -0.045469 0.074299 -0.038779 0.063117 -0.107465 -0.037737 0.145202 8.977325 12.487201 3.300970 2.272475 6.827055 -1.108867 7.617719 -0.000004 77 O 2.002524 12.567344 13.746536 -0.627272 27.864980 0.47154386E+03 0.10969193E+05 7.136080 6.628264 0.691968 2.255106 0.998334 28.076822 72.581689 0.753607 0.349389 -1.146830 0.083273 0.024016 -0.046854 0.098521 -0.023466 0.000906 0.012307 -0.115402 0.198767 -0.095483 0.025677 0.069806 7.407511 7.043429 1.087278 0.172267 9.383006 -0.846640 5.796098 -0.000023 78 O 0.745687 0.413591 13.244156 -0.652107 33.748888 0.54388652E+03 0.13093968E+05 8.208049 7.142069 0.473384 2.171515 0.998030 28.897432 75.662183 0.723389 0.351699 -1.146488 0.039447 0.049247 -0.056729 0.084850 -0.061675 0.012446 0.009015 0.120395 0.087305 -0.102054 0.028945 0.073109 9.146030 15.225460 -0.460734 0.082442 6.565954 -0.625474 5.646674 -0.000019 79 O 7.700847 0.520459 14.561373 -0.790978 51.976225 0.78723567E+03 0.20857375E+05 11.130384 8.733380 0.112134 2.016583 0.998556 32.336594 89.788894 0.636297 0.363322 -1.133435 -0.033226 0.001163 -0.076158 0.083098 0.060991 0.014603 -0.062444 0.032359 0.095878 -0.104874 0.027710 0.077163 13.430950 16.452061 -0.284152 7.022134 7.248350 1.933297 16.592441 -0.000010 80 O 7.220482 13.262677 12.786193 -0.575522 29.792635 0.44896093E+03 0.10298810E+05 7.522050 6.463022 0.665907 2.269401 0.998005 26.988901 68.895590 0.765303 0.348894 -1.149207 -0.037636 0.038626 -0.053965 0.076293 0.029436 -0.062959 0.014583 -0.105696 0.027424 -0.102465 0.046310 0.056155 8.321329 8.120966 -3.092237 -1.247250 9.168900 3.386122 7.674122 -0.000019 81 O 3.382641 4.666086 11.217786 -0.646429 31.894597 0.48356055E+03 0.11304059E+05 7.873858 6.673919 0.582349 2.209480 0.998745 28.441691 73.372972 0.758543 0.345416 -1.151707 -0.010906 -0.008042 0.083640 0.084731 -0.023044 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28.897435 75.662202 0.723389 0.351699 -1.146488 -0.039447 0.049248 0.056729 0.084850 0.061675 0.012446 -0.009015 0.120395 0.087304 -0.102054 0.028945 0.073109 9.146030 15.225459 0.460734 0.082446 6.565957 0.625475 5.646675 -0.000019 85 O 5.311129 7.459909 8.413340 -0.790978 51.976226 0.78723575E+03 0.20857378E+05 11.130386 8.733382 0.112134 2.016583 0.998556 32.336595 89.788907 0.636297 0.363322 -1.133435 0.033226 0.001163 0.076158 0.083098 -0.060991 0.014602 0.062444 0.032359 0.095878 -0.104874 0.027710 0.077164 13.430952 16.452071 0.284153 7.022135 7.248352 -1.933295 16.592434 -0.000010 86 O 5.791494 6.323227 10.188519 -0.575522 29.792645 0.44896118E+03 0.10298817E+05 7.522051 6.463024 0.665906 2.269401 0.998005 26.988907 68.895609 0.765303 0.348894 -1.149207 0.037636 0.038626 0.053964 0.076293 -0.029436 -0.062959 -0.014583 -0.105696 0.027424 -0.102465 0.046310 0.056155 8.321331 8.120971 3.092240 -1.247251 9.168902 -3.386121 7.674121 -0.000019 87 O 0.031036 11.605536 11.756926 -0.646429 31.894625 0.48356110E+03 0.11304075E+05 7.873864 6.673924 0.582349 2.209480 0.998745 28.441694 73.372992 0.758543 0.345416 -1.151707 0.010906 -0.008042 -0.083640 0.084731 0.023044 0.027422 -0.037413 0.008288 -0.284979 -0.110915 0.039932 0.070983 8.990672 7.697572 3.891204 0.743936 12.332506 3.056717 6.941938 -0.000028 88 O 8.185955 10.438321 12.899535 -0.669947 29.502340 0.47608391E+03 0.11111122E+05 7.424976 6.631524 0.579179 2.201872 0.998496 28.818145 74.834532 0.757630 0.346397 -1.148289 -0.056926 -0.051550 -0.091657 0.119578 -0.037328 -0.026066 -0.035627 0.065520 -0.019773 -0.074233 0.019370 0.054863 7.982712 6.443200 0.248192 -2.078247 7.211060 2.353826 10.293878 -0.000039 89 O 6.672127 1.311556 1.569939 -0.627272 27.864991 0.47154410E+03 0.10969201E+05 7.136082 6.628267 0.691968 2.255106 0.998334 28.076823 72.581701 0.753606 0.349389 -1.146830 -0.083273 -0.024016 0.046854 0.098521 -0.023466 0.000906 0.012307 -0.115401 0.198767 -0.095483 0.025677 0.069807 7.407514 7.043433 1.087279 0.172268 9.383009 -0.846640 5.796100 -0.000023 90 O 7.928964 13.465309 2.072319 -0.652107 33.748896 0.54388667E+03 0.13093973E+05 8.208050 7.142071 0.473384 2.171515 0.998030 28.897434 75.662193 0.723389 0.351699 -1.146488 -0.039447 -0.049247 0.056729 0.084850 -0.061675 0.012446 0.009015 0.120395 0.087304 -0.102054 0.028945 0.073109 9.146031 15.225463 -0.460734 0.082442 6.565956 -0.625474 5.646675 -0.000018 91 O 0.973804 13.358441 0.755102 -0.790978 51.976222 0.78723565E+03 0.20857374E+05 11.130384 8.733381 0.112134 2.016583 0.998556 32.336594 89.788896 0.636297 0.363322 -1.133435 0.033226 -0.001163 0.076158 0.083098 0.060991 0.014603 -0.062444 0.032359 0.095878 -0.104874 0.027710 0.077164 13.430950 16.452060 -0.284152 7.022133 7.248350 1.933296 16.592440 -0.000010 92 O 1.454169 0.616223 2.530282 -0.575522 29.792644 0.44896110E+03 0.10298815E+05 7.522052 6.463024 0.665907 2.269401 0.998005 26.988902 68.895599 0.765303 0.348894 -1.149207 0.037636 -0.038626 0.053964 0.076293 0.029436 -0.062959 0.014583 -0.105696 0.027423 -0.102465 0.046310 0.056155 8.321332 8.120968 -3.092238 -1.247250 9.168903 3.386123 7.674124 -0.000019 93 O 5.292010 9.212814 4.098689 -0.646429 31.894614 0.48356085E+03 0.11304068E+05 7.873862 6.673922 0.582348 2.209480 0.998745 28.441693 73.372990 0.758543 0.345416 -1.151706 0.010906 0.008042 -0.083640 0.084731 -0.023044 0.027422 0.037413 0.008288 -0.284978 -0.110915 0.039932 0.070983 8.990669 7.697568 -3.891202 0.743934 12.332504 -3.056716 6.941936 -0.000028 94 O 3.848630 10.380029 5.241298 -0.669947 29.502329 0.47608375E+03 0.11111117E+05 7.424974 6.631523 0.579179 2.201872 0.998496 28.818142 74.834520 0.757630 0.346397 -1.148289 -0.056926 0.051550 -0.091657 0.119578 0.037328 -0.026066 0.035627 0.065520 -0.019773 -0.074233 0.019370 0.054863 7.982709 6.443197 -0.248193 -2.078246 7.211058 -2.353822 10.293872 -0.000039 95 O 7.263498 8.251006 6.088299 -0.627272 27.864965 0.47154352E+03 0.10969183E+05 7.136076 6.628261 0.691968 2.255106 0.998334 28.076820 72.581670 0.753607 0.349389 -1.146830 0.083273 -0.024016 -0.046854 0.098521 0.023466 0.000906 -0.012307 -0.115401 0.198767 -0.095483 0.025677 0.069807 7.407507 7.043425 -1.087276 0.172268 9.383000 0.846641 5.796096 -0.000023 96 O 6.006662 6.525859 5.585918 -0.652107 33.748899 0.54388667E+03 0.13093973E+05 8.208051 7.142072 0.473384 2.171515 0.998030 28.897435 75.662207 0.723389 0.351699 -1.146488 0.039447 -0.049248 -0.056729 0.084850 0.061675 0.012446 -0.009015 0.120395 0.087304 -0.102054 0.028945 0.073109 9.146032 15.225463 0.460734 0.082445 6.565958 0.625475 5.646676 -0.000019 97 O 3.363522 6.418991 6.903135 -0.790978 51.976226 0.78723576E+03 0.20857378E+05 11.130385 8.733382 0.112134 2.016583 0.998556 32.336596 89.788909 0.636297 0.363322 -1.133435 -0.033226 -0.001163 -0.076158 0.083098 -0.060991 0.014602 0.062444 0.032359 0.095878 -0.104874 0.027710 0.077164 13.430952 16.452071 0.284153 7.022135 7.248351 -1.933295 16.592434 -0.000010 98 O 2.883157 7.555673 5.127956 -0.575522 29.792650 0.44896126E+03 0.10298820E+05 7.522053 6.463025 0.665906 2.269401 0.998005 26.988905 68.895609 0.765303 0.348894 -1.149207 -0.037636 -0.038626 -0.053965 0.076293 -0.029436 -0.062959 -0.014583 -0.105696 0.027424 -0.102465 0.046310 0.056155 8.321333 8.120973 3.092241 -1.247251 9.168904 -3.386121 7.674122 -0.000019 99 O 8.643615 2.273364 3.559549 -0.646429 31.894642 0.48356140E+03 0.11304085E+05 7.873867 6.673927 0.582348 2.209480 0.998745 28.441698 73.373013 0.758542 0.345416 -1.151706 -0.010906 0.008042 0.083640 0.084731 0.023044 0.027422 -0.037413 0.008288 -0.284979 -0.110915 0.039932 0.070983 8.990676 7.697575 3.891206 0.743937 12.332512 3.056719 6.941941 -0.000028 100 O 0.488696 3.440579 2.416940 -0.669947 29.502368 0.47608447E+03 0.11111139E+05 7.424983 6.631530 0.579179 2.201872 0.998496 28.818148 74.834562 0.757629 0.346397 -1.148289 0.056926 0.051550 0.091657 0.119578 -0.037328 -0.026066 -0.035626 0.065520 -0.019773 -0.074233 0.019370 0.054863 7.982720 6.443205 0.248192 -2.078249 7.211068 2.353830 10.293887 -0.000039 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.001329 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= 145626 The rms potential error without charges in kcal/mol is= 8.03543 The rms potential error with partial charges in kcal/mol is= 1.19431 The RRMSE value at monopole order= 0.14863 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.19985 The RRMSE value at monopole order with cloud penetration is= 0.14932 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.33585 The RRMSE value at dipole order= 0.04180 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.32947 The RRMSE value at dipole order with cloud penetration= 0.04100 ****************************************************** 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.