280 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 16.386000 0.000000 0.000000 }, { 5.155140 17.313101 0.000000 }, { -5.155019 -5.539387 16.403045 }] Mn 18.474058 13.006331 5.257832 0.906534 Mn 6.105085 0.820013 14.004920 0.906542 Mn -2.087937 -1.232617 11.145213 0.906532 Mn 10.281036 10.953701 2.398125 0.906548 Mn -2.577510 -2.769693 8.201522 1.094093 Mn 10.770570 8.656551 0.000000 1.094045 H 1.096449 3.395254 3.157586 0.093064 H 2.337040 2.735451 3.839953 0.091348 H 0.507582 5.391009 5.373638 0.093624 H 1.332142 6.574850 4.774926 0.094666 H 3.758030 4.738326 2.964030 0.093736 H 2.431238 5.218281 2.296426 0.090775 H 3.434989 5.546843 5.701698 0.091646 H 2.569942 4.387033 6.285647 0.087968 H 0.917972 0.982437 3.283890 0.128109 H -0.382799 -0.990353 3.347861 0.114556 H 14.298899 0.233920 6.756414 0.117640 H 15.409278 2.188077 6.598945 0.125865 H 14.902985 5.912155 1.574692 0.139362 H 13.111993 7.336461 1.412302 0.113411 H 14.000840 9.034561 4.863503 0.113838 H 15.760073 7.506176 5.175161 0.129916 H 4.927998 5.743591 1.489396 0.125651 H 6.940138 6.776388 0.820152 0.110691 H 6.157364 9.858515 3.218277 0.114124 H 4.235550 8.775998 3.962976 0.132077 H 15.720533 11.573026 3.826830 0.126724 H 15.839161 9.972790 1.992970 0.132659 H 3.128491 11.125397 2.778676 0.111045 H 17.133263 7.973988 1.195782 0.125717 H 12.770947 1.067554 16.094668 0.129865 H 7.096606 1.905272 4.227065 0.093049 H 5.856016 2.762874 3.820269 0.091346 H 7.685508 3.366279 6.826947 0.093626 H 6.860950 2.420268 7.757000 0.094659 H 4.435032 1.292171 5.437609 0.093735 H 5.761821 0.506098 5.678734 0.090763 H 4.758105 3.627234 7.079554 0.091639 H 5.623150 4.551571 6.167545 0.087973 H 7.275067 2.796925 1.981488 0.128064 H 8.575825 3.488735 0.132865 0.114560 H 10.280169 6.326393 2.383362 0.117644 H 9.169801 5.551963 4.184417 0.125860 H 9.676072 -0.399702 6.105213 0.139323 H 11.467072 -1.009267 7.402694 0.113419 H 10.578271 1.717194 10.115758 0.113835 H 8.819030 2.501481 8.767428 0.129945 H 3.265057 -0.426581 5.918219 0.125651 H 1.252918 -1.391091 6.682601 0.110693 H 2.035736 -0.105170 10.370005 0.114137 H 3.957550 0.946735 9.582659 0.132098 H 8.858586 -0.077172 12.189103 0.126713 H 8.739928 -1.302627 10.086232 0.132655 H 5.064613 -0.927006 11.429642 0.111053 H 7.445804 -1.418384 7.937433 0.125718 H 11.808217 14.907021 6.160984 0.129873 H 15.289672 8.378460 13.245459 0.093064 H 14.049081 9.038263 12.563092 0.091348 H 15.878539 6.382705 11.029407 0.093624 H 15.053979 5.198864 11.628119 0.094666 H 12.628091 7.035388 13.439015 0.093735 H 13.954883 6.555433 14.106619 0.090775 H 12.951132 6.226871 10.701347 0.091646 H 13.816179 7.386681 10.117398 0.087968 H 15.468149 10.791277 13.119155 0.128109 H 16.768920 12.764067 13.055184 0.114556 H 2.087222 11.539794 9.646631 0.117640 H 0.976843 9.585637 9.804100 0.125865 H 1.483136 5.861559 14.828353 0.139362 H 3.274128 4.437253 14.990743 0.113411 H 2.385281 2.739153 11.539542 0.113838 H 0.626048 4.267538 11.227884 0.129916 H 11.458123 6.030123 14.913649 0.125651 H 9.445983 4.997326 15.582893 0.110691 H 10.228757 1.915199 13.184768 0.114124 H 12.150571 2.997716 12.440069 0.132077 H 0.665588 0.200688 12.576215 0.126724 H 0.546960 1.800924 14.410075 0.132659 H 13.257630 0.648317 13.624369 0.111045 H -0.747142 3.799726 15.207263 0.125717 H 3.615174 10.706160 0.308377 0.129865 H 9.289515 9.868442 12.175980 0.093049 H 10.530105 9.010840 12.582776 0.091346 H 8.700613 8.407435 9.576098 0.093626 H 9.525171 9.353446 8.646045 0.094659 H 11.951089 10.481543 10.965436 0.093735 H 10.624300 11.267616 10.724311 0.090763 H 11.628016 8.146480 9.323491 0.091639 H 10.762971 7.222143 10.235500 0.087973 H 9.111054 8.976789 14.421557 0.128064 H 7.810296 8.284979 16.270180 0.114560 H 6.105952 5.447321 14.019683 0.117644 H 7.216320 6.221751 12.218628 0.125860 H 6.710049 12.173416 10.297832 0.139323 H 4.919049 12.782981 9.000351 0.113419 H 5.807850 10.056520 6.287287 0.113835 H 7.567091 9.272233 7.635617 0.129945 H 13.121064 12.200295 10.484826 0.125651 H 15.133203 13.164805 9.720444 0.110693 H 14.350385 11.878884 6.033040 0.114137 H 12.428571 10.826979 6.820386 0.132098 H 7.527535 11.850886 4.213942 0.126713 H 7.646193 13.076341 6.316813 0.132655 H 11.321508 12.700720 4.973403 0.111053 H 8.940317 13.192098 8.465612 0.125718 H 4.577904 -3.133307 10.242061 0.129872 C 2.153247 4.742970 4.322694 0.082671 C 1.612191 3.352427 3.966256 -0.079108 C 0.994921 5.691735 4.601054 -0.077952 C 2.968079 5.268736 3.090334 -0.082605 C 3.064020 4.679725 5.516344 -0.079345 C 0.130812 1.760986 4.961921 0.280671 C 0.308786 0.838634 3.971177 -0.265452 C -0.469548 -0.356383 4.023667 -0.075854 C 15.033752 -0.590959 5.066901 -0.059417 C 14.879860 0.380839 6.044522 -0.065432 C -0.819016 1.525854 5.965787 -0.210958 C 19.452572 15.452403 5.140714 0.597911 C 15.505893 6.573191 3.431517 0.277491 C 14.713557 6.517316 2.253778 -0.229050 C 13.661390 7.385113 2.160281 -0.071936 C 13.383332 8.319652 3.114938 -0.059034 C 14.168009 8.386050 4.220503 -0.077877 C 15.244350 7.480237 4.400937 -0.265912 C 12.239864 9.250811 2.931224 0.593629 C 4.452482 7.161530 2.837727 0.280692 C 5.199842 6.548807 1.868307 -0.251339 C 6.401964 7.184801 1.461511 -0.075404 C 6.779839 8.371882 1.991330 -0.058752 C 5.944952 9.010296 2.900058 -0.092167 C 4.783133 8.368901 3.333099 -0.231693 C 8.086169 9.007186 1.617340 0.610430 C 16.510076 11.306589 3.349502 -0.020941 C 16.562357 10.423572 2.365319 -0.117798 C 18.587909 11.058707 2.796719 0.102623 C 18.431621 9.448292 0.977621 0.180242 C 17.883131 8.251182 0.718453 -0.148801 C 13.264074 1.887921 16.156999 -0.158046 C 6.039828 2.577925 5.876719 0.082676 C 6.580872 2.685134 4.445225 -0.079076 C 7.198164 2.538091 6.864674 -0.077969 C 5.224988 1.242128 5.980550 -0.082577 C 5.129067 3.729062 6.198711 -0.079351 C 8.062248 4.137645 3.256004 0.280753 C 7.884258 3.494093 2.065143 -0.265402 C 8.662584 3.926173 0.949736 -0.075881 C 9.545293 4.989619 1.061277 -0.059401 C 9.699202 5.604917 2.294786 -0.065434 C 9.012084 5.163970 3.354423 -0.210985 C 5.126586 -0.073578 16.284943 0.597894 C 9.073186 1.148010 7.325600 0.277350 C 9.865511 0.050062 6.895840 -0.228865 C 10.917682 -0.316175 7.688107 -0.072005 C 11.195756 0.289288 8.878968 -0.059056 C 10.411090 1.315490 9.295606 -0.077853 C 9.334745 1.776256 8.495137 -0.265935 C 12.339229 -0.182696 9.702401 0.593738 C 3.740596 0.397194 7.693028 0.280692 C 2.993222 -0.325222 6.802343 -0.251346 C 1.791101 -0.914121 7.274750 -0.075383 C 1.413238 -0.791965 8.568951 -0.058794 C 2.248139 -0.135270 9.464557 -0.092164 C 3.409958 0.480222 8.995430 -0.231713 C 0.106910 -1.349562 9.051200 0.610478 C 8.069035 -0.444160 11.783948 -0.020916 C 8.016739 -1.094081 10.632454 -0.117803 C 5.991195 -0.888573 11.372231 0.102613 C 6.147454 -2.096785 9.264440 0.180243 C 6.695934 -1.959309 8.047334 -0.148769 C 11.315096 14.703597 6.958172 -0.158090 C 14.232874 7.030744 12.080351 0.082671 C 14.773930 8.421287 12.436789 -0.079108 C 15.391200 6.081979 11.801991 -0.077952 C 13.418042 6.504978 13.312711 -0.082605 C 13.322101 7.093989 10.886701 -0.079345 C 16.255309 10.012728 11.441124 0.280671 C 16.077335 10.935080 12.431868 -0.265452 C 16.855669 12.130097 12.379378 -0.075855 C 1.352369 12.364673 11.336144 -0.059417 C 1.506261 11.392875 10.358523 -0.065432 C 0.819137 10.247860 10.437258 -0.210958 C -3.066451 -3.678689 11.262331 0.597911 C 0.880228 5.200523 12.971528 0.277490 C 1.672564 5.256398 14.149267 -0.229050 C 2.724731 4.388601 14.242764 -0.071935 C 3.002789 3.454062 13.288107 -0.059034 C 2.218112 3.387664 12.182542 -0.077877 C 1.141771 4.293477 12.002108 -0.265912 C 4.146257 2.522903 13.471821 0.593629 C 11.933639 4.612184 13.565318 0.280692 C 11.186279 5.224907 14.534738 -0.251339 C 9.984157 4.588913 14.941534 -0.075404 C 9.606282 3.401832 14.411715 -0.058752 C 10.441169 2.763418 13.502987 -0.092167 C 11.602988 3.404813 13.069946 -0.231693 C 8.299952 2.766528 14.785705 0.610430 C -0.123955 0.467125 13.053543 -0.020941 C -0.176236 1.350142 14.037726 -0.117798 C -2.201788 0.715007 13.606326 0.102622 C -2.045500 2.325422 15.425424 0.180245 C -1.497010 3.522532 15.684592 -0.148801 C 3.122047 9.885793 0.246046 -0.158044 C 10.346293 9.195789 10.526326 0.082676 C 9.805249 9.088580 11.957820 -0.079076 C 9.187957 9.235623 9.538371 -0.077970 C 11.161133 10.531586 10.422495 -0.082577 C 11.257054 8.044652 10.204334 -0.079351 C 8.323873 7.636069 13.147041 0.280753 C 8.501863 8.279621 14.337902 -0.265403 C 7.723537 7.847541 15.453309 -0.075881 C 6.840828 6.784095 15.341768 -0.059401 C 6.686919 6.168797 14.108259 -0.065434 C 7.374037 6.609744 13.048622 -0.210985 C 11.259535 11.847292 0.118102 0.597895 C 7.312935 10.625704 9.077445 0.277350 C 6.520610 11.723652 9.507205 -0.228865 C 5.468439 12.089889 8.714938 -0.072006 C 5.190365 11.484426 7.524077 -0.059056 C 5.975031 10.458224 7.107439 -0.077854 C 7.051376 9.997458 7.907908 -0.265935 C 4.046892 11.956410 6.700644 0.593738 C 12.645525 11.376520 8.710017 0.280692 C 13.392899 12.098936 9.600702 -0.251346 C 14.595020 12.687835 9.128295 -0.075383 C 14.972883 12.565679 7.834094 -0.058794 C 14.137982 11.908984 6.938488 -0.092164 C 12.976163 11.293492 7.407615 -0.231713 C 16.279211 13.123276 7.351845 0.610477 C 8.317086 12.217874 4.619097 -0.020915 C 8.369382 12.867795 5.770591 -0.117803 C 10.394926 12.662287 5.030814 0.102613 C 10.238667 13.870499 7.138605 0.180245 C 9.690187 13.733023 8.355711 -0.148770 C 5.071025 -2.929883 9.444873 -0.158087 N 17.793728 11.736800 3.654598 -0.297571 N 17.882311 10.288997 1.989689 0.027957 N 6.785389 -0.292750 12.289161 -0.297597 N 6.696780 -1.406907 10.384768 0.027982 N -1.407607 0.036914 12.748447 -0.297570 N -1.496190 1.484717 14.413356 0.027957 N 9.600732 12.066464 4.113884 -0.297597 N 9.689341 13.180621 6.018277 0.027981 O 0.789434 2.955172 5.046725 -0.196518 O 16.525950 5.690779 3.470884 -0.192069 O 3.307061 6.613273 3.392806 -0.211385 O 19.599050 14.584080 4.265284 -0.553425 O 13.529831 -2.091240 6.126373 -0.609113 O 11.393839 9.043004 2.061371 -0.564755 O 12.114084 10.292127 3.682484 -0.588271 O 8.784556 8.442943 0.729936 -0.580512 O 8.430066 10.027076 2.257223 -0.564996 O 7.403636 3.835907 4.414552 -0.196581 O 8.053124 1.467639 6.502167 -0.192031 O 4.886018 1.098510 7.351189 -0.211398 O 4.980094 -0.625165 15.182166 -0.553416 O 11.049214 6.473416 -0.021160 -0.609106 O 13.185244 -0.940334 9.227205 -0.564798 O 12.465024 0.195898 10.929349 -0.588302 O -0.591490 -2.009785 8.232688 -0.580525 O -0.236974 -1.069635 10.222214 -0.565027 O 15.596687 8.818542 11.356320 -0.196517 O -0.139829 6.082935 12.932161 -0.192068 O 13.079060 5.160441 13.010239 -0.211385 O -3.212929 -2.810366 12.137761 -0.553425 O -2.298850 -3.448147 10.276672 -0.609112 O 4.992282 2.730710 14.341674 -0.564754 O 4.272037 1.481587 12.720561 -0.588269 O 7.601565 3.330771 15.673109 -0.580511 O 7.956055 1.746638 14.145822 -0.564994 O 8.982485 7.937807 11.988493 -0.196582 O 8.332997 10.306075 9.900878 -0.192031 O 11.500103 10.675204 9.051856 -0.211398 O 11.406027 12.398879 1.220879 -0.553418 O 10.491926 10.839685 0.021160 -0.609107 O 3.200877 12.714048 7.175840 -0.564799 O 3.921097 11.577816 5.473696 -0.588302 O 16.977611 13.783499 8.170357 -0.580526 O 16.623095 12.843349 6.180831 -0.565027 O 4.096539 3.771121 5.253895 -0.204962 O 12.289582 8.002593 11.149150 -0.204962 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 Mn 18.474058 13.006331 5.257832 0.906534 166.790098 0.39385846E+04 0.15034893E+06 23.637933 19.623693 0.273357 1.855516 0.999642 56.565517 166.899180 0.437616 0.366651 -1.173843 0.006173 0.023477 0.028467 0.037412 -0.023474 0.001241 -0.082098 0.063716 -0.173447 -0.117859 0.039017 0.078842 29.440997 26.877442 6.681760 4.739048 32.352055 10.349497 29.093493 4.688160 2 Mn 6.105085 0.820013 14.004920 0.906542 166.795714 0.39387334E+04 0.15035627E+06 23.638596 19.624178 0.273219 1.855474 0.999643 56.566284 166.903269 0.437606 0.366655 -1.173838 -0.006163 0.019468 0.031369 0.037430 -0.008695 0.021854 -0.081895 0.063199 -0.175086 -0.117848 0.038997 0.078851 29.441923 26.877903 -2.352121 -7.846847 23.153167 7.243153 38.294698 4.688156 3 Mn -2.087937 -1.232617 11.145213 0.906532 166.790274 0.39385902E+04 0.15034920E+06 23.637954 19.623712 0.273353 1.855515 0.999642 56.565544 166.899322 0.437616 0.366651 -1.173843 -0.006173 -0.023477 -0.028467 0.037412 -0.023474 0.001241 -0.082098 0.063715 -0.173447 -0.117859 0.039017 0.078843 29.441023 26.877464 6.681765 4.739051 32.352084 10.349508 29.093520 4.688160 4 Mn 10.281036 10.953701 2.398125 0.906548 166.795306 0.39387207E+04 0.15035565E+06 23.638551 19.624141 0.273223 1.855475 0.999642 56.566213 166.902940 0.437607 0.366655 -1.173838 0.006163 -0.019468 -0.031370 0.037430 -0.008695 0.021853 -0.081895 0.063200 -0.175086 -0.117848 0.038998 0.078850 29.441868 26.877857 -2.352116 -7.846834 23.153123 7.243137 38.294624 4.688157 5 Mn -2.577510 -2.769693 8.201522 1.094093 117.945131 0.21622146E+04 0.72273454E+05 21.010734 16.333029 0.099321 1.836683 0.999935 52.345969 152.832657 0.396059 0.462664 -1.088746 0.000000 0.000000 0.000000 0.000000 -0.015411 -0.022304 -0.009979 0.012462 -0.012009 -0.032023 0.005228 0.026795 26.769951 29.025410 2.044838 -2.105989 27.329160 4.781147 23.955282 4.694550 6 Mn 10.770570 8.656551 0.000000 1.094045 117.946586 0.21622595E+04 0.72275360E+05 21.010923 16.333217 0.099244 1.836657 0.999935 52.346522 152.834919 0.396056 0.462665 -1.088745 0.000000 0.000000 0.000000 0.000000 0.016190 0.021739 -0.007858 0.006199 -0.030845 -0.032020 0.005224 0.026796 26.770145 29.025615 2.649728 -1.263751 21.402509 2.779572 29.882312 4.694562 7 H 1.096449 3.395254 3.157586 0.093064 1.337546 0.10905117E+02 0.11397174E+03 1.904851 1.848910 -1.120806 2.330479 0.995999 3.628872 9.985134 0.498548 1.175526 -0.734989 -0.020461 0.002660 -0.027767 0.034594 0.006268 -0.000971 -0.001121 0.022059 0.029593 -0.017644 0.007197 0.010447 1.932225 1.856144 0.008073 0.368816 1.880646 -0.246060 2.059885 0.000038 8 H 2.337040 2.735451 3.839953 0.091348 1.276085 0.10231496E+02 0.10564554E+03 1.870210 1.809184 -0.988514 2.390881 0.997248 3.637545 10.074224 0.494466 1.199658 -0.728462 0.025269 -0.020542 -0.003459 0.032749 -0.007020 -0.012427 -0.005266 -0.008129 0.008672 -0.018136 0.006323 0.011814 1.898420 2.202961 -0.285581 0.046041 2.025828 -0.087268 1.466472 0.000029 9 H 0.507582 5.391009 5.373638 0.093624 1.308454 0.10554535E+02 0.10946901E+03 1.881221 1.822208 -1.014709 2.380136 0.997068 3.597031 9.877119 0.500571 1.179744 -0.733937 -0.018654 -0.012009 0.026453 0.034524 0.005037 0.000617 -0.000637 0.026926 0.025525 -0.018649 0.008388 0.010261 1.914261 1.859393 0.043709 -0.290023 1.867190 -0.371711 2.016199 0.000028 10 H 1.332142 6.574850 4.774926 0.094666 1.257513 0.10130562E+02 0.10430342E+03 1.847211 1.795901 -1.067657 2.354129 0.996628 3.630745 10.028088 0.498286 1.193884 -0.729627 0.013282 0.032558 0.006374 0.035736 0.000961 0.012920 0.002482 -0.020497 0.012720 -0.019427 0.006638 0.012790 1.879741 1.904661 0.133255 0.010130 2.252606 -0.023189 1.481956 0.000021 11 H 3.758030 4.738326 2.964030 0.093736 1.189336 0.94644324E+01 0.96335561E+02 1.812029 1.761006 -1.048026 2.361554 0.997266 3.681901 10.296417 0.489729 1.228735 -0.720386 0.027856 -0.018564 -0.003718 0.033681 0.001598 -0.001145 0.012206 -0.003153 -0.032188 -0.017109 0.003848 0.013261 1.839317 2.178341 -0.269024 -0.085550 1.791066 -0.192003 1.548544 0.000014 12 H 2.431238 5.218281 2.296426 0.090775 1.229873 0.98427266E+01 0.10089232E+03 1.842140 1.789224 -0.936021 2.417334 0.997444 3.618423 10.062919 0.489912 1.219678 -0.723724 -0.019737 -0.001836 -0.026679 0.033237 0.002094 0.008544 0.001986 -0.017150 0.008192 -0.014287 0.004429 0.009858 1.872348 1.942157 0.028441 0.385245 1.578521 -0.190756 2.096365 0.000024 13 H 3.434989 5.546843 5.701698 0.091646 1.241709 0.10063728E+02 0.10304475E+03 1.812854 1.777603 -0.914625 2.427052 0.998156 3.512010 9.551982 0.508039 1.177449 -0.734997 0.016008 0.027011 0.003583 0.031602 -0.000162 -0.002195 0.007199 0.009314 -0.033738 -0.014728 0.004120 0.010608 1.824927 1.706054 0.212387 0.092124 2.253363 -0.030431 1.515362 0.000000 14 H 2.569942 4.387033 6.285647 0.087968 1.269123 0.10252543E+02 0.10544329E+03 1.836026 1.791321 -0.945195 2.410940 0.997772 3.546607 9.660321 0.507426 1.173671 -0.735753 -0.015265 -0.015711 0.023285 0.031970 -0.009258 -0.004127 -0.007795 -0.008280 -0.001631 -0.014396 0.002156 0.012241 1.853700 1.905100 0.120188 -0.280976 1.650482 -0.309833 2.005520 -0.000001 15 H 0.917972 0.982437 3.283890 0.128109 1.086161 0.79039904E+01 0.75804528E+02 1.614984 1.543789 -1.013500 2.399196 0.998454 3.193483 8.268741 0.564802 1.130735 -0.746227 0.020740 -0.000209 -0.028053 0.034888 0.007072 -0.015226 0.009762 -0.007331 0.020255 -0.022515 0.004581 0.017933 1.628919 1.633689 0.240130 -0.341120 1.566100 -0.130362 1.686968 -0.000041 16 H -0.382799 -0.990353 3.347861 0.114556 1.207031 0.89290584E+01 0.88449012E+02 1.750892 1.656790 -1.011569 2.399504 0.998032 3.306245 8.752623 0.536362 1.152818 -0.741263 0.004342 -0.027141 -0.031680 0.041942 0.002426 -0.011550 0.008824 -0.002791 0.028693 -0.015842 -0.002053 0.017895 1.772675 1.436277 0.071375 -0.052957 1.981631 0.433326 1.900117 0.000099 17 H 14.298899 0.233920 6.756414 0.117640 1.018519 0.71610196E+01 0.68813442E+02 1.710608 1.592412 -1.041320 2.392109 0.997200 3.518351 9.947727 0.479999 1.327905 -0.697994 -0.022212 -0.004190 0.032521 0.039605 0.002000 -0.009851 0.008861 -0.001713 0.019164 -0.013941 -0.001100 0.015041 1.783149 1.923698 0.236904 -0.537602 1.551818 -0.196233 1.873931 -0.000251 18 H 15.409278 2.188077 6.598945 0.125865 1.051618 0.77127538E+01 0.73458865E+02 1.580470 1.526906 -0.864742 2.473462 0.999225 3.118909 8.026231 0.567316 1.133564 -0.746370 -0.011051 0.020827 0.025256 0.034550 0.003312 -0.013598 0.006767 -0.007413 0.009991 -0.017606 0.003212 0.014394 1.575514 1.371430 -0.014213 -0.137859 1.772864 0.285317 1.582246 -0.000046 19 H 14.902985 5.912155 1.574692 0.139362 1.045998 0.76419490E+01 0.72853574E+02 1.604341 1.545216 -0.818405 2.505870 0.999696 3.054866 7.949204 0.548345 1.171671 -0.737821 0.001552 -0.022220 -0.028585 0.036239 -0.008143 0.006669 0.010042 0.002566 0.023206 -0.017751 0.004203 0.013548 1.602044 1.473595 -0.128363 -0.042119 1.606352 0.275663 1.726186 -0.000025 20 H 13.111993 7.336461 1.412302 0.113411 1.026296 0.70620448E+01 0.68118374E+02 1.755172 1.605004 -1.331132 2.248385 0.993647 3.777668 10.957313 0.464215 1.367895 -0.687834 -0.020724 -0.006766 -0.031508 0.038315 -0.006113 0.003370 0.010799 -0.003268 0.021476 -0.014392 0.000047 0.014345 1.874912 2.066509 -0.037488 0.620725 1.413009 -0.013698 2.145217 -0.000066 21 H 14.000840 9.034561 4.863503 0.113838 1.045366 0.73958286E+01 0.71222831E+02 1.700294 1.588416 -0.974373 2.419792 0.997961 3.464550 9.618490 0.497165 1.279302 -0.708711 -0.005647 0.027930 0.027657 0.039710 -0.004509 0.005895 0.010657 -0.002265 0.021193 -0.014444 0.000087 0.014357 1.753144 1.502156 -0.209224 -0.112273 1.839000 0.493874 1.918275 0.000162 22 H 15.760073 7.506176 5.175161 0.129916 1.042263 0.75633933E+01 0.72094584E+02 1.601585 1.533509 -0.924202 2.442250 0.998990 3.203947 8.403350 0.551103 1.165970 -0.736919 0.015848 0.006149 0.032171 0.036386 -0.008533 0.010489 0.012141 -0.001917 0.030186 -0.021645 0.003359 0.018286 1.627695 1.679040 -0.182705 0.339342 1.397459 -0.010795 1.806587 -0.000015 23 H 4.927998 5.743591 1.489396 0.125651 1.112129 0.86426228E+01 0.86020414E+02 1.744650 1.699671 -0.968335 2.421489 0.998639 3.404269 9.422843 0.490947 1.253475 -0.716597 -0.007301 -0.029528 -0.019028 0.035878 0.008282 -0.007163 0.015802 -0.004464 -0.007916 -0.021367 0.004568 0.016799 1.740346 1.640075 0.265575 0.000931 1.972504 0.131328 1.608460 0.000007 24 H 6.940138 6.776388 0.820152 0.110691 1.084115 0.81894502E+01 0.81520117E+02 1.789877 1.710548 -1.177748 2.318873 0.995621 3.708260 10.730829 0.459250 1.339821 -0.695249 0.023759 -0.018416 -0.026923 0.040354 0.001360 -0.008661 0.011746 -0.003922 0.011229 -0.014593 -0.001039 0.015632 1.819897 1.951468 -0.187983 -0.378140 1.619766 0.189575 1.888456 -0.000102 25 H 6.157364 9.858515 3.218277 0.114124 1.108869 0.79067188E+01 0.77313860E+02 1.759634 1.635381 -1.022075 2.394844 0.997595 3.504905 9.759181 0.493824 1.268448 -0.711243 0.007177 0.036758 0.013895 0.039946 0.000604 -0.004645 0.007441 -0.018255 -0.013445 -0.011730 -0.002649 0.014379 1.828430 1.665996 0.313307 0.067384 2.196746 0.414329 1.622548 -0.000150 26 H 4.235550 8.775998 3.962976 0.132077 1.140854 0.84307573E+01 0.83928882E+02 1.809995 1.703362 -1.149285 2.346257 0.995820 3.526493 9.968692 0.476741 1.290561 -0.706847 -0.017989 0.016220 0.024547 0.034486 0.002924 -0.011132 0.006387 0.002445 -0.005475 -0.014432 0.002628 0.011804 1.854964 1.853190 -0.201376 -0.344844 1.805542 0.356772 1.906161 -0.000023 27 H 15.720533 11.573026 3.826830 0.126724 1.295721 0.90455812E+01 0.91158572E+02 1.943012 1.744939 -0.992595 2.418545 0.997584 3.454189 9.653851 0.481493 1.262279 -0.714591 -0.040139 0.011057 0.023849 0.047981 0.000520 -0.005596 0.012805 0.024528 -0.024909 -0.021516 0.003654 0.017862 2.065647 2.425288 -0.336271 -0.654089 1.668175 0.366641 2.103479 -0.000131 28 H 15.839161 9.972790 1.992970 0.132659 1.001942 0.70991681E+01 0.68284905E+02 1.709477 1.602692 -1.056445 2.391395 0.997137 3.514659 10.044352 0.469316 1.356825 -0.692073 -0.040796 -0.016423 -0.011600 0.045482 0.001224 0.000529 0.015760 0.029032 -0.020979 -0.024902 0.006753 0.018149 1.756334 2.044409 0.361396 0.294695 1.585682 0.220838 1.638911 0.000213 29 H 3.128491 11.125397 2.778676 0.111045 1.245449 0.91279386E+01 0.92251687E+02 1.890296 1.753699 -1.037697 2.394587 0.997306 3.503633 9.824971 0.479663 1.263481 -0.713999 0.054966 0.008903 0.009249 0.056446 0.007542 0.001301 0.011885 0.029540 -0.030784 -0.022302 0.000019 0.022283 1.932801 2.577272 0.031429 0.088762 1.550225 0.150059 1.670905 0.000152 30 H 17.133263 7.973988 1.195782 0.125717 0.920359 0.65699661E+01 0.62319348E+02 1.647967 1.564184 -1.092812 2.369257 0.996517 3.602531 10.406524 0.462384 1.396510 -0.683389 -0.025901 -0.012087 0.015652 0.032587 0.004357 -0.006352 0.006252 -0.008204 -0.005493 -0.012141 0.003386 0.008755 1.690730 1.928724 0.165279 -0.444086 1.452285 -0.119718 1.691179 0.000034 31 H 12.770947 1.067554 16.094668 0.129865 1.142953 0.87629214E+01 0.86963752E+02 1.741113 1.685426 -0.821873 2.493904 0.999300 3.270327 8.852708 0.507709 1.215631 -0.726726 -0.032198 -0.029058 0.009494 0.044398 0.014559 -0.009816 0.002235 -0.001933 -0.027236 -0.018602 -0.001494 0.020096 1.737852 1.614265 0.284793 -0.015091 1.977296 0.084210 1.621994 0.000016 32 H 7.096606 1.905272 4.227065 0.093049 1.337562 0.10905276E+02 0.11397381E+03 1.904867 1.848924 -1.120773 2.330491 0.995998 3.628904 9.985237 0.498546 1.175527 -0.734989 0.020465 -0.027163 -0.006360 0.034599 0.002924 -0.005625 0.006939 -0.001804 -0.041985 -0.017641 0.007196 0.010446 1.932241 1.856153 -0.346851 -0.125654 2.190741 -0.141351 1.749829 0.000038 33 H 5.856016 2.762874 3.820269 0.091346 1.276118 0.10231805E+02 0.10564925E+03 1.870220 1.809192 -0.988414 2.390926 0.997250 3.637575 10.074246 0.494474 1.199633 -0.728467 -0.025267 0.003295 -0.020573 0.032750 0.009528 0.010630 -0.004102 -0.011573 -0.001637 -0.018139 0.006322 0.011817 1.898430 2.202979 -0.134999 0.255841 1.576644 -0.238962 1.915668 0.000029 34 H 7.685508 3.366279 6.826947 0.093626 1.308401 0.10554022E+02 0.10946248E+03 1.881181 1.822172 -1.014538 2.380220 0.997070 3.596973 9.876939 0.500572 1.179755 -0.733935 0.018655 0.028905 -0.002914 0.034525 0.001028 -0.004971 0.007443 0.003001 -0.046259 -0.018650 0.008387 0.010262 1.914219 1.859353 0.288750 0.051381 2.226249 -0.250431 1.657056 0.000028 35 H 6.860950 2.420268 7.757000 0.094659 1.257517 0.10130599E+02 0.10430378E+03 1.847205 1.795895 -1.067637 2.354135 0.996626 3.630768 10.028117 0.498291 1.193873 -0.729630 -0.013280 -0.004384 0.032891 0.035741 -0.011935 -0.005048 0.000794 -0.015503 0.027710 -0.019431 0.006639 0.012792 1.879735 1.904655 0.033033 -0.129488 1.574902 -0.252049 2.159648 0.000021 36 H 4.435032 1.292171 5.437609 0.093735 1.189369 0.94647437E+01 0.96339419E+02 1.812055 1.761029 -1.047966 2.361573 0.997269 3.681921 10.296474 0.489729 1.228727 -0.720388 -0.027853 0.002413 -0.018778 0.033678 0.001595 -0.001149 0.004350 0.020112 0.037595 -0.017109 0.003849 0.013260 1.839344 2.178378 -0.005028 0.282265 1.689797 -0.226217 1.649857 0.000014 37 H 5.761821 0.506098 5.678734 0.090763 1.229924 0.98432089E+01 0.10089832E+03 1.842174 1.789254 -0.936062 2.417310 0.997445 3.618491 10.063099 0.489915 1.219659 -0.723728 0.019735 -0.024689 -0.010274 0.033235 -0.007428 -0.004722 0.000222 -0.011928 0.023866 -0.014291 0.004429 0.009862 1.872383 1.942189 -0.355907 -0.150214 2.159051 0.005277 1.515910 0.000024 38 H 4.758105 3.627234 7.079554 0.091639 1.241682 0.10063429E+02 0.10304074E+03 1.812814 1.777565 -0.914557 2.427091 0.998157 3.511983 9.551809 0.508051 1.177433 -0.735001 -0.016005 -0.005245 0.026752 0.031612 0.002032 0.000860 0.002022 0.024640 0.012243 -0.014728 0.004119 0.010609 1.824886 1.706016 -0.019328 -0.230689 1.609329 -0.247903 2.159312 0.000000 39 H 5.623150 4.551571 6.167545 0.087973 1.269092 0.10252230E+02 0.10543921E+03 1.835993 1.791290 -0.945287 2.410898 0.997771 3.546561 9.660138 0.507432 1.173666 -0.735755 0.015265 0.027088 -0.007433 0.031969 0.000949 0.010092 -0.007701 -0.008554 -0.002465 -0.014396 0.002157 0.012239 1.853666 1.905063 0.304649 -0.023973 2.156971 -0.138769 1.498964 -0.000001 40 H 7.275067 2.796925 1.981488 0.128064 1.086346 0.79056666E+01 0.75824667E+02 1.615175 1.543959 -1.013664 2.399102 0.998452 3.193745 8.269656 0.564767 1.130744 -0.746225 -0.020746 -0.026520 -0.009188 0.034901 0.016690 -0.001828 0.009720 -0.007211 0.020599 -0.022514 0.004581 0.017933 1.629115 1.633891 0.400105 -0.118388 1.753851 -0.067048 1.499602 -0.000041 41 H 8.575825 3.488735 0.132865 0.114560 1.207049 0.89292571E+01 0.88451602E+02 1.750918 1.656817 -1.011595 2.399493 0.998032 3.306276 8.752778 0.536353 1.152829 -0.741260 -0.004346 -0.021331 -0.035851 0.041943 0.011720 0.001395 0.010943 -0.009069 0.009863 -0.015843 -0.002052 0.017895 1.772702 1.436299 0.073014 -0.050676 1.645771 0.319896 2.236036 0.000099 42 H 10.280169 6.326393 2.383362 0.117644 1.018480 0.71606847E+01 0.68809451E+02 1.710574 1.592382 -1.041323 2.392109 0.997198 3.518252 9.947406 0.480000 1.327918 -0.697992 0.022210 0.032153 0.006429 0.039603 0.009970 0.001263 0.009693 -0.004167 0.011772 -0.013935 -0.001107 0.015042 1.783114 1.923664 0.585124 -0.052441 1.959881 -0.058412 1.465797 -0.000251 43 H 9.169801 5.551963 4.184417 0.125860 1.051564 0.77122331E+01 0.73452423E+02 1.580392 1.526835 -0.864540 2.473555 0.999227 3.118844 8.025896 0.567342 1.133536 -0.746378 0.011051 0.017274 0.027825 0.034565 0.013943 0.001215 0.005763 -0.004462 0.018810 -0.017601 0.003213 0.014388 1.575436 1.371374 0.126057 0.057576 1.428715 0.169099 1.926218 -0.000046 44 H 9.676072 -0.399702 6.105213 0.139323 1.046210 0.76438318E+01 0.72875802E+02 1.604538 1.545389 -0.818387 2.505844 0.999695 3.055148 7.950097 0.548325 1.171645 -0.737827 -0.001553 -0.019980 -0.030205 0.036249 -0.008920 0.005583 0.011897 -0.002915 0.006779 -0.017753 0.004201 0.013551 1.602242 1.473753 -0.001157 0.135129 1.546976 0.255620 1.785995 -0.000025 45 H 11.467072 -1.009267 7.402694 0.113419 1.026289 0.70620173E+01 0.68117747E+02 1.755127 1.604973 -1.331191 2.248356 0.993645 3.777632 10.957024 0.464234 1.367849 -0.687843 0.020724 -0.027686 -0.016493 0.038315 -0.005147 0.004711 0.011350 -0.004897 0.016600 -0.014391 0.000043 0.014347 1.874856 2.066439 -0.600045 -0.163072 2.078497 0.211050 1.479633 -0.000066 46 H 10.578271 1.717194 10.115758 0.113835 1.045420 0.73962777E+01 0.71228161E+02 1.700341 1.588456 -0.974410 2.419764 0.997958 3.464630 9.618746 0.497164 1.279288 -0.708714 0.005647 0.017258 0.035313 0.039708 -0.007034 0.002390 0.011350 -0.004305 0.015097 -0.014454 0.000089 0.014364 1.753195 1.502196 0.039436 0.234166 1.610783 0.416812 2.146607 0.000162 47 H 8.819030 2.501481 8.767428 0.129945 1.042276 0.75636030E+01 0.72097975E+02 1.601691 1.533605 -0.924617 2.442092 0.998988 3.203957 8.403797 0.551039 1.166083 -0.736892 -0.015847 0.028498 0.016115 0.036373 -0.012666 0.004725 0.013940 -0.007239 0.014199 -0.021642 0.003357 0.018285 1.627805 1.679150 -0.380004 0.064530 1.771382 0.115453 1.432883 -0.000015 48 H 3.265057 -0.426581 5.918219 0.125651 1.112139 0.86427132E+01 0.86021405E+02 1.744647 1.699668 -0.968314 2.421497 0.998638 3.404291 9.422861 0.490954 1.253456 -0.716600 0.007298 -0.008580 -0.034066 0.035880 0.009436 -0.005555 0.010691 0.010674 0.037497 -0.021368 0.004568 0.016800 1.740343 1.640069 0.084091 -0.251908 1.566103 -0.005918 2.014856 0.000007 49 H 1.252918 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0.385245 1.578522 -0.190756 2.096367 0.000024 63 H 12.951132 6.226871 10.701347 0.091646 1.241710 0.10063740E+02 0.10304489E+03 1.812855 1.777604 -0.914626 2.427052 0.998156 3.512012 9.551987 0.508039 1.177448 -0.734997 -0.016008 -0.027011 -0.003583 0.031602 -0.000162 -0.002194 0.007199 0.009314 -0.033738 -0.014728 0.004120 0.010608 1.824927 1.706055 0.212387 0.092124 2.253364 -0.030431 1.515363 0.000000 64 H 13.816179 7.386681 10.117398 0.087968 1.269123 0.10252551E+02 0.10544339E+03 1.836027 1.791321 -0.945196 2.410939 0.997772 3.546608 9.660325 0.507426 1.173671 -0.735753 0.015265 0.015711 -0.023285 0.031970 -0.009258 -0.004127 -0.007795 -0.008280 -0.001631 -0.014396 0.002156 0.012241 1.853701 1.905100 0.120188 -0.280976 1.650483 -0.309833 2.005521 -0.000001 65 H 15.468149 10.791277 13.119155 0.128109 1.086160 0.79039825E+01 0.75804433E+02 1.614984 1.543789 -1.013498 2.399196 0.998454 3.193482 8.268737 0.564802 1.130735 -0.746227 -0.020740 0.000209 0.028053 0.034888 0.007072 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1.972505 0.131328 1.608460 0.000007 74 H 9.445983 4.997326 15.582893 0.110691 1.084117 0.81894648E+01 0.81520294E+02 1.789878 1.710549 -1.177750 2.318872 0.995621 3.708263 10.730838 0.459250 1.339820 -0.695249 -0.023759 0.018416 0.026923 0.040354 0.001360 -0.008661 0.011746 -0.003922 0.011229 -0.014593 -0.001039 0.015632 1.819898 1.951470 -0.187983 -0.378141 1.619767 0.189575 1.888457 -0.000102 75 H 10.228757 1.915199 13.184768 0.114124 1.108871 0.79067339E+01 0.77314042E+02 1.759636 1.635382 -1.022078 2.394843 0.997595 3.504908 9.759190 0.493824 1.268448 -0.711243 -0.007177 -0.036758 -0.013895 0.039946 0.000604 -0.004645 0.007441 -0.018255 -0.013445 -0.011730 -0.002649 0.014379 1.828432 1.665998 0.313308 0.067384 2.196748 0.414329 1.622549 -0.000150 76 H 12.150571 2.997716 12.440069 0.132077 1.140854 0.84307584E+01 0.83928898E+02 1.809995 1.703362 -1.149286 2.346257 0.995820 3.526493 9.968693 0.476741 1.290561 -0.706847 0.017989 -0.016220 -0.024547 0.034486 0.002924 -0.011132 0.006387 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0.11397385E+03 1.904868 1.848925 -1.120772 2.330491 0.995998 3.628904 9.985239 0.498545 1.175528 -0.734989 -0.020465 0.027163 0.006360 0.034599 0.002924 -0.005625 0.006939 -0.001804 -0.041986 -0.017641 0.007196 0.010446 1.932242 1.856154 -0.346851 -0.125654 2.190742 -0.141351 1.749829 0.000038 83 H 10.530105 9.010840 12.582776 0.091346 1.276118 0.10231805E+02 0.10564925E+03 1.870220 1.809192 -0.988414 2.390926 0.997250 3.637575 10.074245 0.494474 1.199633 -0.728467 0.025268 -0.003295 0.020573 0.032750 0.009528 0.010630 -0.004102 -0.011573 -0.001637 -0.018139 0.006322 0.011817 1.898430 2.202979 -0.134999 0.255841 1.576644 -0.238962 1.915668 0.000029 84 H 8.700613 8.407435 9.576098 0.093626 1.308401 0.10554016E+02 0.10946240E+03 1.881181 1.822171 -1.014537 2.380220 0.997070 3.596972 9.876936 0.500572 1.179755 -0.733935 -0.018655 -0.028905 0.002914 0.034525 0.001028 -0.004971 0.007443 0.003001 -0.046259 -0.018650 0.008387 0.010262 1.914219 1.859353 0.288750 0.051381 2.226249 -0.250431 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5.807850 10.056520 6.287287 0.113835 1.045420 0.73962731E+01 0.71228108E+02 1.700341 1.588455 -0.974409 2.419765 0.997958 3.464629 9.618744 0.497164 1.279288 -0.708714 -0.005647 -0.017258 -0.035313 0.039708 -0.007034 0.002390 0.011350 -0.004305 0.015097 -0.014454 0.000089 0.014364 1.753195 1.502196 0.039436 0.234166 1.610782 0.416812 2.146607 0.000162 97 H 7.567091 9.272233 7.635617 0.129945 1.042277 0.75636080E+01 0.72098034E+02 1.601691 1.533605 -0.924617 2.442091 0.998988 3.203958 8.403800 0.551039 1.166082 -0.736892 0.015847 -0.028498 -0.016115 0.036373 -0.012666 0.004725 0.013940 -0.007239 0.014199 -0.021642 0.003357 0.018285 1.627805 1.679151 -0.380004 0.064530 1.771382 0.115453 1.432883 -0.000015 98 H 13.121064 12.200295 10.484826 0.125651 1.112139 0.86427132E+01 0.86021408E+02 1.744647 1.699668 -0.968315 2.421497 0.998638 3.404291 9.422862 0.490953 1.253457 -0.716600 -0.007298 0.008580 0.034066 0.035880 0.009436 -0.005555 0.010691 0.010674 0.037497 -0.021368 0.004568 0.016800 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0.082671 33.972304 0.42583509E+03 0.99917516E+04 9.866450 7.373320 -0.725011 1.804788 0.996156 26.723066 77.560550 0.545243 0.478758 -1.024423 -0.000864 -0.000283 0.004529 0.004619 -0.002843 -0.007726 0.011295 -0.010534 0.028236 -0.012813 -0.006494 0.019306 13.160586 15.427821 0.124572 0.916256 14.624243 -3.954179 9.429692 0.000009 108 C 1.612191 3.352427 3.966256 -0.079108 26.693881 0.36689567E+03 0.83585925E+04 8.076434 6.488106 -0.463054 1.853629 0.996616 28.766830 84.378891 0.624872 0.430254 -1.044028 -0.037254 0.004692 0.076904 0.085581 0.026747 -0.043947 -0.015845 0.010876 0.063754 -0.044895 -0.019439 0.064334 10.010315 9.633527 3.775618 -0.874166 13.665918 -2.728898 6.731500 0.000034 109 C 0.994921 5.691735 4.601054 -0.077952 26.925689 0.36749939E+03 0.83740464E+04 8.119981 6.492906 -0.485542 1.845878 0.996813 28.733781 84.233259 0.624848 0.430183 -1.044288 -0.026737 -0.023029 -0.080843 0.088209 -0.011497 0.047953 0.005964 0.044414 0.075832 -0.045807 -0.020292 0.066099 10.034826 12.919090 -3.956272 1.810008 10.180015 -2.209163 7.005373 0.000030 110 C 2.968079 5.268736 3.090334 -0.082605 26.133072 0.37943152E+03 0.87097481E+04 7.943316 6.604089 -0.422854 1.864968 0.996580 28.882476 84.804958 0.619028 0.431046 -1.044428 0.004681 0.073457 0.043924 0.085716 0.029819 -0.004940 0.021494 -0.077180 -0.067673 -0.044682 -0.019481 0.064163 9.464150 10.056126 3.024025 -1.731546 10.247037 -3.218176 8.089288 0.000031 111 C 3.064020 4.679725 5.516344 -0.079345 24.526966 0.34303111E+03 0.76634228E+04 7.467865 6.173698 -0.269774 1.916529 0.997467 28.057565 80.765254 0.658004 0.416666 -1.055347 0.037649 -0.053161 -0.047824 0.080812 -0.031659 0.005423 0.001923 0.027101 -0.071399 -0.027896 -0.018612 0.046508 8.791445 11.165831 -2.365950 2.407905 7.938102 -1.979944 7.270402 0.000013 112 C 0.130812 1.760986 4.961921 0.280671 32.079762 0.34938725E+03 0.77733944E+04 9.016841 6.381816 -0.022771 2.014832 0.999653 24.839353 69.355039 0.629781 0.437132 -1.051885 0.023634 0.044110 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7.937807 11.988493 -0.196582 32.080567 0.34660031E+03 0.74568235E+04 8.244652 5.734785 0.298825 2.224109 0.998836 22.539980 55.824032 0.800101 0.355825 -1.142935 0.043413 0.132965 0.122098 0.185667 0.119687 -0.077205 -0.062154 -0.009895 -0.061829 -0.112566 -0.066144 0.178710 11.335299 10.393350 5.419763 -6.466579 10.408876 -6.438744 13.203670 0.001162 271 O 8.332997 10.306075 9.900878 -0.192031 31.581095 0.34386858E+03 0.73863995E+04 8.151684 5.718696 0.306230 2.228096 0.998770 22.466408 55.670990 0.799527 0.356642 -1.141821 0.004632 -0.121812 -0.142998 0.187904 -0.130479 0.035629 -0.007061 0.060248 -0.210558 -0.107169 -0.066132 0.173301 10.993941 15.636049 -6.815386 5.240520 9.550672 -3.272526 7.795101 0.000734 272 O 11.500103 10.675204 9.051856 -0.211398 30.849738 0.37427863E+03 0.82064816E+04 7.983345 5.974371 0.304498 2.221107 0.998782 22.854966 57.098609 0.781130 0.357619 -1.141773 0.075490 0.052112 0.156036 0.181002 0.076955 -0.104599 -0.052220 0.090332 0.241582 -0.129825 -0.052785 0.182610 10.112771 11.855169 5.051605 -5.151071 8.629248 -4.307615 9.853897 0.000652 273 O 11.406027 12.398879 1.220879 -0.553418 29.781123 0.44238736E+03 0.10138301E+05 7.538055 6.417670 0.494962 2.209030 0.998043 27.130540 69.843962 0.765526 0.349127 -1.145884 0.001213 -0.019561 -0.024066 0.031037 -0.045153 0.015649 0.004176 0.020476 0.128241 -0.069202 0.021011 0.048192 8.501655 5.500460 0.598792 -1.446460 6.449476 1.244665 13.555029 0.046349 274 O 10.491926 10.839685 0.021160 -0.609107 40.482768 0.61264519E+03 0.15240836E+05 9.418338 7.681981 0.106112 2.073253 0.995281 28.718406 77.193831 0.681613 0.361217 -1.135425 0.003596 0.048008 -0.010397 0.049252 0.008686 0.019520 -0.009708 0.027207 -0.176221 -0.063920 0.015858 0.048062 10.932539 10.576606 5.011875 -1.193617 12.793958 -1.229227 9.427052 0.066793 275 O 3.200877 12.714048 7.175840 -0.564799 42.359692 0.58592464E+03 0.14441334E+05 9.767890 7.554513 -0.030250 2.046707 0.994425 27.948751 75.232516 0.680359 0.365260 -1.130167 0.026864 -0.037799 -0.014224 0.048505 0.025913 -0.029199 -0.020011 -0.000493 -0.127335 -0.055142 -0.003977 0.059119 12.056801 14.681318 -6.548975 -1.563916 12.553219 2.688431 8.935867 0.072646 276 O 3.921097 11.577816 5.473696 -0.588302 33.819754 0.50814188E+03 0.11984741E+05 8.127798 6.829938 0.838257 2.307911 0.999119 27.613534 70.738604 0.754367 0.344255 -1.156727 -0.001772 0.011150 0.015261 0.018983 0.032913 0.016318 0.004071 -0.041828 0.210130 -0.075079 0.002108 0.072971 9.170647 7.526857 -0.637946 2.257648 7.185619 3.067399 12.799466 0.042737 277 O 16.977611 13.783499 8.170357 -0.580526 41.745025 0.61167593E+03 0.15172357E+05 9.582732 7.678181 0.163008 2.107699 0.993701 27.970878 74.458387 0.683200 0.361432 -1.138126 -0.020778 -0.020229 -0.022064 0.036438 -0.007586 0.054746 0.004748 -0.072595 -0.031959 -0.077155 0.034681 0.042474 11.472874 15.064181 5.293303 2.338837 10.899809 2.314912 8.454631 0.045220 278 O 16.623095 12.843349 6.180831 -0.565027 36.335611 0.50401552E+03 0.11913443E+05 8.627810 6.877474 0.351429 2.167976 0.997437 27.250416 70.855953 0.736322 0.351921 -1.145525 0.001000 0.011859 0.029045 0.031389 -0.042174 -0.021949 -0.005465 -0.033071 0.101994 -0.066792 0.024192 0.042600 10.124230 10.928184 -0.031882 -5.002141 6.158756 2.132513 13.285751 0.050948 279 O 4.096539 3.771121 5.253895 -0.204962 32.078870 0.39350575E+03 0.87295128E+04 8.231787 6.138800 0.430201 2.261523 0.999284 22.854044 57.274837 0.768812 0.359126 -1.141525 0.000000 0.131002 0.182509 0.224658 -0.123118 0.088366 0.000470 0.180988 -0.180359 -0.146706 -0.059781 0.206488 10.514299 16.140302 -6.158618 4.420443 8.553398 -2.523089 6.849196 0.000008 280 O 12.289582 8.002593 11.149150 -0.204962 32.078871 0.39350575E+03 0.87295130E+04 8.231788 6.138801 0.430201 2.261523 0.999284 22.854044 57.274838 0.768812 0.359126 -1.141525 -0.000000 -0.131002 -0.182509 0.224658 -0.123118 0.088366 0.000470 0.180988 -0.180359 -0.146706 -0.059781 0.206488 10.514299 16.140302 -6.158619 4.420444 8.553399 -2.523089 6.849197 0.000008 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 29.999988 The total net atomic charge of the unit cell is -0.000011 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= 250872 The rms potential error without charges in kcal/mol is= 5.40446 The rms potential error with partial charges in kcal/mol is= 0.70310 The RRMSE value at monopole order= 0.13010 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.70908 The RRMSE value at monopole order with cloud penetration is= 0.13120 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.46664 The RRMSE value at dipole order= 0.08634 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.46468 The RRMSE value at dipole order with cloud penetration= 0.08598 ****************************************************** 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.