192 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.284500 0.000000 0.000000 }, { 4.561410 10.321506 0.000000 }, { 1.620146 1.055310 19.790772 }] Ni 5.709857 9.850290 18.312401 0.780122 Ni 6.958409 10.663556 11.373757 0.780077 Ni 11.756199 1.526526 1.478371 0.780037 Ni 10.507647 0.713260 8.417015 0.779917 H 7.980218 10.787261 16.535190 0.107263 H 10.293154 10.881094 16.456027 0.126617 H 8.752961 7.882977 0.201866 0.126863 H 6.441433 7.894436 0.203845 0.094659 H 10.713405 8.360227 0.364150 0.117049 H 13.021458 8.350914 0.344359 0.093435 H 14.717499 10.237737 16.353115 0.098110 H 12.413226 10.328896 16.281868 0.122258 H 8.267377 1.207157 10.985858 0.121945 H 6.448396 1.892263 12.278195 0.131545 H 8.941653 2.670998 15.345765 0.126920 H 10.759726 2.013232 14.043532 0.117352 H 5.457883 3.190509 16.958713 0.125269 H 5.217730 5.268588 17.972000 0.112318 H 6.898566 7.036722 14.759958 0.113025 H 7.213036 4.936486 13.776356 0.129653 H 5.183673 8.965683 13.150968 0.107239 H 4.162915 6.888057 13.230131 0.126595 H 5.907608 6.029607 9.693520 0.126843 H 6.831491 8.148507 9.691541 0.094655 H 4.678638 4.429377 9.531236 0.117045 H 3.754196 2.314524 9.551027 0.093430 H 2.962965 2.581219 13.333043 0.098084 H 3.811016 4.725699 13.404290 0.122233 H 13.830157 4.830570 18.700300 0.121924 H 13.938783 6.771255 17.407963 0.131533 H 12.218682 4.805547 14.340393 0.126950 H 12.085415 2.876743 15.642626 0.117362 H 13.151711 8.202016 12.727445 0.125292 H 11.348045 9.261674 11.714158 0.112345 H 9.051373 8.438990 14.926200 0.113018 H 10.845265 7.302401 15.909802 0.129635 H 9.485838 0.589555 3.255582 0.107265 H 7.172902 0.495722 3.334745 0.126621 H 8.713095 3.493839 19.588906 0.126834 H 11.024623 3.482380 19.586927 0.094635 H 6.752651 3.016589 19.426622 0.117027 H 4.444598 3.025902 19.446413 0.093407 H 2.748557 1.139079 3.437657 0.098119 H 5.052830 1.047920 3.508904 0.122266 H 9.198679 10.169659 8.804914 0.121920 H 11.017660 9.484553 7.512577 0.131548 H 8.524403 8.705818 4.445007 0.126932 H 6.706330 9.363584 5.747240 0.117358 H 12.008173 8.186307 2.832059 0.125250 H 12.248326 6.108228 1.818772 0.112287 H 10.567490 4.340094 5.030814 0.113021 H 10.253020 6.440330 6.014416 0.129643 H 12.282383 2.411133 6.639804 0.107219 H 13.303141 4.488759 6.560641 0.126579 H 11.558448 5.347209 10.097252 0.126789 H 10.634565 3.228309 10.099231 0.094603 H 12.787418 6.947439 10.259536 0.117002 H 13.711860 9.062292 10.239745 0.093382 H 14.503091 8.795597 6.457729 0.098067 H 13.655040 6.651117 6.386482 0.122222 H 3.635899 6.546246 1.090472 0.121900 H 3.527273 4.605561 2.382809 0.131530 H 5.247374 6.571269 5.450379 0.126951 H 5.380641 8.500073 4.148146 0.117363 H 4.314345 3.174800 7.063327 0.125261 H 6.118011 2.115142 8.076614 0.112300 H 8.414683 2.937826 4.864572 0.113003 H 6.620791 4.074415 3.880970 0.129621 C 8.477352 10.420144 17.257553 0.100883 C 9.860399 10.468375 17.194223 -0.187708 C 10.608572 9.903140 18.227301 0.101691 C 9.905294 9.336262 19.268296 -0.190814 C 8.519791 9.345235 19.262358 0.108685 C 12.101776 9.898167 18.211468 0.104744 C 12.797493 9.608948 19.349438 -0.194359 C 14.182312 9.599530 19.327668 0.095912 C 14.230854 10.085401 17.154641 0.104828 C 12.845417 10.131168 17.103185 -0.186137 C 9.691676 1.514529 12.394961 -0.051091 C 8.409055 1.499371 11.878421 -0.076947 C 7.326321 1.905488 12.642345 -0.205145 C 7.534138 2.326046 13.928745 0.269163 C 8.804603 2.368568 14.455180 -0.225755 C 9.882894 1.971319 13.683340 -0.088964 C 10.855968 1.038052 11.569685 0.581842 C 6.360024 3.891329 15.274518 0.275225 C 5.761986 3.975149 16.517378 -0.222885 C 5.613232 5.207200 17.111101 -0.086475 C 6.032714 6.366889 16.463943 -0.039345 C 6.615400 6.253958 15.217125 -0.082512 C 6.792456 5.006531 14.625381 -0.234619 C 5.854459 7.694389 17.124955 0.545905 C 5.318510 8.362578 12.428605 0.100864 C 4.715341 7.117053 12.491935 -0.187727 C 4.929915 6.204249 11.458857 0.101687 C 5.732695 6.618368 10.417862 -0.190809 C 6.284534 7.889262 10.423800 0.108684 C 4.330882 4.836461 11.474690 0.104743 C 4.314197 4.083208 10.336720 -0.194345 C 3.763041 2.812759 10.358490 0.095914 C 3.299012 2.964757 12.531517 0.104805 C 3.817170 4.250464 12.582973 -0.186160 C 12.973286 3.652063 17.291197 -0.051124 C 13.505610 4.819101 17.807737 -0.076961 C 13.571813 5.973596 17.043813 -0.205148 C 13.103140 5.953512 15.757413 0.269181 C 12.550702 4.808654 15.230978 -0.225717 C 12.478184 3.661805 16.002818 -0.088944 C 12.938473 2.394527 18.116473 0.581863 C 12.146034 7.660146 14.411640 0.275212 C 12.311106 8.241031 13.168780 -0.222850 C 11.244325 8.875109 12.575057 -0.086450 C 10.014038 8.960193 13.222215 -0.039322 C 9.881799 8.381584 14.469033 -0.082524 C 10.951205 7.715403 15.060777 -0.234645 C 8.871878 9.659837 12.561203 0.545906 C 8.988704 0.956672 2.533219 0.100897 C 7.605657 0.908441 2.596549 -0.187699 C 6.857484 1.473676 1.563471 0.101680 C 7.560762 2.040554 0.522476 -0.190837 C 8.946265 2.031581 0.528414 0.108661 C 5.364280 1.478649 1.579304 0.104746 C 4.668563 1.767868 0.441334 -0.194389 C 3.283744 1.777286 0.463104 0.095881 C 3.235202 1.291415 2.636131 0.104834 C 4.620639 1.245648 2.687587 -0.186129 C 7.774380 9.862287 7.395811 -0.051110 C 9.057001 9.877445 7.912351 -0.076969 C 10.139735 9.471328 7.148427 -0.205115 C 9.931918 9.050770 5.862027 0.269181 C 8.661453 9.008248 5.335592 -0.225752 C 7.583162 9.405497 6.107432 -0.088945 C 6.610088 10.338764 8.221087 0.581853 C 11.106032 7.485487 4.516254 0.275216 C 11.704070 7.401667 3.273394 -0.222910 C 11.852824 6.169616 2.679671 -0.086501 C 11.433342 5.009927 3.326829 -0.039356 C 10.850656 5.122858 4.573647 -0.082498 C 10.673600 6.370285 5.165391 -0.234618 C 11.611597 3.682427 2.665817 0.545911 C 12.147546 3.014238 7.362167 0.100848 C 12.750715 4.259763 7.298837 -0.187749 C 12.536141 5.172567 8.331915 0.101658 C 11.733361 4.758448 9.372910 -0.190874 C 11.181522 3.487554 9.366972 0.108628 C 13.135174 6.540355 8.316082 0.104727 C 13.151859 7.293608 9.454052 -0.194418 C 13.703015 8.564057 9.432282 0.095847 C 14.167044 8.412059 7.259255 0.104793 C 13.648886 7.126352 7.207799 -0.186180 C 4.492770 7.724753 2.499575 -0.051147 C 3.960446 6.557715 1.983035 -0.076979 C 3.894243 5.403220 2.746959 -0.205143 C 4.362916 5.423304 4.033359 0.269200 C 4.915354 6.568162 4.559794 -0.225704 C 4.987872 7.715011 3.787954 -0.088935 C 4.527583 8.982289 1.674299 0.581870 C 5.320022 3.716670 5.379132 0.275194 C 5.154950 3.135785 6.621992 -0.222893 C 6.221731 2.501707 7.215715 -0.086494 C 7.452018 2.416623 6.568557 -0.039328 C 7.584257 2.995232 5.321739 -0.082535 C 6.514851 3.661413 4.729995 -0.234674 C 8.594178 1.716979 7.229569 0.545905 N 7.805507 9.882561 18.282715 -0.196394 N 14.899453 9.843202 18.253029 -0.189231 N 6.081789 8.759789 11.403443 -0.196390 N 3.250282 2.255314 11.433129 -0.189225 N 9.660549 1.494255 1.508057 -0.196394 N 2.566603 1.533614 1.537743 -0.189229 N 11.384267 2.617027 8.387329 -0.196401 N 14.215774 9.121502 8.357643 -0.189237 O 5.755217 7.723831 18.399085 -0.558152 O 5.824872 8.748268 16.456225 -0.524027 O 6.428401 2.623094 14.718397 -0.247179 O 10.609936 0.541148 10.444580 -0.591247 O 11.996752 1.162221 12.082662 -0.553822 O 8.885065 9.762511 11.287073 -0.558130 O 7.919895 10.112898 13.229933 -0.524047 O 13.278402 7.084960 14.967761 -0.247169 O 2.207923 2.418706 19.241578 -0.591280 O 12.363774 1.401287 17.603496 -0.553807 O 11.710839 3.652985 1.391687 -0.558200 O 11.641184 2.628548 3.334547 -0.524007 O 11.037655 8.753722 5.072375 -0.247172 O 2.294710 0.514162 9.346192 -0.591306 O 5.469304 10.214595 7.708110 -0.553784 O 8.580991 1.614305 8.503699 -0.558241 O 9.546161 1.263918 6.560839 -0.524106 O 4.187654 4.291856 4.823011 -0.247174 O 3.973633 8.958110 0.549194 -0.591324 O 5.102282 9.975529 2.187276 -0.553778 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 Ni 5.709857 9.850290 18.312401 0.780122 98.429584 0.18019188E+04 0.56243410E+05 17.261188 13.742480 0.736425 2.111202 0.993586 46.002747 120.430008 0.499279 0.393031 -1.160350 -0.011399 0.003595 0.016770 0.020594 -0.012712 -0.011546 -0.004247 -0.183296 0.334307 -0.148780 0.036651 0.112129 21.240450 25.543670 1.293002 -0.539816 22.603398 4.745862 15.574282 1.776777 2 Ni 6.958409 10.663556 11.373757 0.780077 98.427605 0.18018721E+04 0.56241899E+05 17.261355 13.742601 0.736358 2.111172 0.993587 46.003172 120.433260 0.499258 0.393048 -1.160331 0.001318 0.011880 -0.016760 0.020585 -0.076343 -0.008539 -0.008852 0.104614 0.334330 -0.148801 0.036666 0.112135 21.240673 24.040175 1.957551 4.122774 24.107386 -2.412161 15.574459 1.776930 3 Ni 11.756199 1.526526 1.478371 0.780037 98.429258 0.18019080E+04 0.56243379E+05 17.261632 13.742807 0.736363 2.111162 0.993587 46.003722 120.435638 0.499250 0.393052 -1.160327 0.011398 -0.003580 -0.016761 0.020583 -0.012714 -0.011551 -0.004259 -0.183304 0.334342 -0.148790 0.036648 0.112142 21.241041 25.544539 1.293066 -0.539803 22.604062 4.745989 15.574522 1.776941 4 Ni 10.507647 0.713260 8.417015 0.779917 98.425856 0.18018207E+04 0.56240653E+05 17.262094 13.743115 0.736227 2.111097 0.993589 46.004944 120.443592 0.499203 0.393088 -1.160285 -0.001347 -0.011866 0.016739 0.020563 -0.076354 -0.008554 -0.008854 0.104627 0.334374 -0.148822 0.036670 0.112152 21.241702 24.041410 1.957767 4.123032 24.108768 -2.412261 15.574929 1.776972 5 H 7.980218 10.787261 16.535190 0.107263 1.060298 0.78111941E+01 0.76704979E+02 1.758387 1.665531 -1.017385 2.399828 0.996940 3.592684 10.266356 0.468361 1.331740 -0.697536 -0.025450 0.017899 -0.040921 0.051407 -0.001106 0.005774 -0.014990 0.011997 0.020739 -0.018547 0.000724 0.017823 1.792565 1.836668 -0.204692 0.338188 1.590160 -0.237341 1.950867 0.000395 6 H 10.293154 10.881094 16.456027 0.126617 0.982844 0.72295324E+01 0.70326045E+02 1.723380 1.641943 -1.311556 2.261300 0.993737 3.776522 11.094060 0.450259 1.398420 -0.682277 0.014848 0.013631 -0.028978 0.035298 -0.000426 0.000838 -0.006639 0.020755 0.012070 -0.014739 0.006005 0.008734 1.748516 1.729326 0.155301 -0.308887 1.615255 -0.291989 1.900968 0.000312 7 H 8.752961 7.882977 0.201866 0.126863 1.033856 0.76280082E+01 0.73337108E+02 1.634920 1.575143 -0.876635 2.467076 0.999088 3.265252 8.784221 0.522316 1.219719 -0.723975 0.016068 -0.016498 0.028447 0.036600 -0.001608 -0.000221 -0.012920 0.010861 0.019122 -0.016182 0.002334 0.013848 1.632131 1.755309 -0.135783 0.286207 1.410989 -0.244220 1.730097 0.000349 8 H 6.441433 7.894436 0.203845 0.094659 1.230129 0.90770364E+01 0.92078104E+02 1.902321 1.762992 -1.197488 2.306124 0.994482 3.721217 10.630349 0.470225 1.284067 -0.707498 -0.021525 -0.020207 0.036730 0.047125 0.000758 0.001839 -0.013540 0.009093 0.013613 -0.015970 0.002318 0.013652 1.966495 2.066389 0.270132 -0.593340 1.627222 -0.348120 2.205873 0.000377 9 H 10.713405 8.360227 0.364150 0.117049 1.038812 0.77858025E+01 0.76461831E+02 1.729690 1.658828 -1.168901 2.321153 0.995440 3.684528 10.560061 0.470581 1.325350 -0.697750 -0.017617 -0.008312 0.027913 0.034039 -0.000218 -0.002993 -0.004235 0.017552 0.022480 -0.013418 0.003387 0.010031 1.739093 1.796545 0.052699 -0.259734 1.385784 -0.148604 2.034948 0.000297 10 H 13.021458 8.350914 0.344359 0.093435 1.031115 0.72449873E+01 0.70297739E+02 1.762497 1.627171 -1.133733 2.330803 0.995152 3.798861 11.034253 0.460619 1.370440 -0.687842 0.022602 -0.010130 0.039148 0.046325 -0.001590 0.000803 -0.009030 0.005216 0.042709 -0.012936 -0.004396 0.017332 1.837784 1.894479 -0.105501 0.484048 1.420072 -0.200917 2.198799 0.000416 11 H 14.717499 10.237737 16.353115 0.098110 1.107906 0.80985415E+01 0.80302507E+02 1.812889 1.696870 -1.067201 2.371748 0.996098 3.684848 10.604366 0.463300 1.333280 -0.696863 0.027132 0.006674 -0.041346 0.049902 0.003737 -0.006687 -0.004203 0.022004 0.041552 -0.018852 0.000781 0.018071 1.858009 1.870946 0.079924 -0.415362 1.500256 -0.153987 2.202824 0.000444 12 H 12.413226 10.328896 16.281868 0.122258 0.968105 0.70984575E+01 0.68737880E+02 1.709659 1.630219 -1.243335 2.295859 0.993790 3.738391 10.958165 0.450521 1.403974 -0.681581 -0.017354 0.006229 -0.031549 0.036542 -0.004195 0.003148 -0.004380 0.020662 0.033148 -0.017171 0.003700 0.013471 1.734773 1.715067 -0.087567 0.323125 1.434850 -0.165030 2.054403 0.000314 13 H 8.267377 1.207157 10.985858 0.121945 1.033631 0.73922033E+01 0.72035888E+02 1.762690 1.644428 -1.226163 2.303177 0.994968 3.694289 10.728384 0.458188 1.371788 -0.688169 -0.007959 -0.010837 -0.041733 0.043846 0.002064 0.005830 0.008096 0.015425 0.017477 -0.013946 0.000427 0.013520 1.823870 1.535053 0.010930 0.017929 1.521735 0.284095 2.414824 -0.000061 14 H 6.448396 1.892263 12.278195 0.131545 0.938887 0.67143077E+01 0.63851811E+02 1.656153 1.570781 -1.015610 2.410147 0.996589 3.528181 10.109522 0.467383 1.378039 -0.687640 -0.033588 -0.004687 -0.017515 0.038170 -0.000657 0.003889 0.006618 0.022473 0.015745 -0.016061 0.004453 0.011609 1.686786 2.167045 -0.039508 0.310951 1.391421 0.033139 1.501891 0.000018 15 H 8.941653 2.670998 15.345765 0.126920 1.136383 0.86676885E+01 0.86859732E+02 1.806611 1.729212 -1.027819 2.395070 0.997285 3.532607 10.008572 0.472462 1.293672 -0.706648 0.009856 0.010831 0.032924 0.036034 -0.000092 0.003340 0.009704 0.020918 0.028702 -0.018644 0.004563 0.014081 1.823433 1.589862 -0.017867 0.077595 1.563007 0.259375 2.317430 0.000024 16 H 10.759726 2.013232 14.043532 0.117352 0.999477 0.70547761E+01 0.67509366E+02 1.682979 1.575825 -1.021781 2.394407 0.997372 3.533066 9.953861 0.484910 1.319971 -0.699354 0.037291 0.000522 0.014587 0.040046 0.000377 0.007806 0.003386 0.017252 0.001136 -0.010240 -0.003151 0.013391 1.724671 2.193799 0.082002 0.284456 1.367387 0.111616 1.612827 0.000175 17 H 5.457883 3.190509 16.958713 0.125269 0.983820 0.70230982E+01 0.67675584E+02 1.716928 1.611111 -1.178928 2.324221 0.994880 3.674672 10.666908 0.458616 1.385969 -0.685313 -0.014642 -0.024738 0.016449 0.033120 0.003196 -0.007982 -0.000540 -0.013798 0.018646 -0.013712 0.003729 0.009983 1.759923 1.437190 0.200286 -0.190332 2.114561 -0.371026 1.728017 0.000028 18 H 5.217730 5.268588 17.972000 0.112318 1.063273 0.78899025E+01 0.77862835E+02 1.770663 1.680808 -1.204690 2.309503 0.994158 3.703720 10.695150 0.462223 1.342752 -0.694398 -0.018111 0.003838 0.037380 0.041713 -0.000495 -0.013863 -0.000391 -0.009942 0.029626 -0.017069 0.000055 0.017015 1.802641 1.613754 -0.025688 -0.354559 1.586321 0.057226 2.207847 0.000326 19 H 6.898566 7.036722 14.759958 0.113025 1.009678 0.73981765E+01 0.71885884E+02 1.710889 1.627102 -1.178306 2.318690 0.994715 3.685935 10.581170 0.469733 1.341949 -0.694107 0.012330 0.034230 -0.019860 0.041451 0.004802 -0.011927 -0.002906 -0.016402 0.013930 -0.017424 0.003283 0.014141 1.730136 1.510792 0.259473 -0.125167 2.051916 -0.306814 1.627699 0.000202 20 H 7.213036 4.936486 13.776356 0.129653 1.143106 0.89501911E+01 0.90290406E+02 1.807203 1.753338 -1.052126 2.384020 0.997610 3.512550 9.940889 0.471375 1.288042 -0.708377 0.016993 0.005081 -0.032689 0.037191 0.007511 -0.014519 -0.002945 -0.011298 0.021136 -0.018943 0.000759 0.018184 1.803441 1.620636 -0.105640 -0.329786 1.632829 0.114877 2.156858 0.000007 21 H 5.183673 8.965683 13.150968 0.107239 1.060381 0.78119593E+01 0.76714276E+02 1.758464 1.665601 -1.017410 2.399797 0.996939 3.592862 10.266942 0.468357 1.331721 -0.697539 -0.006084 0.030513 0.040914 0.051401 0.003694 -0.011376 0.011338 -0.009711 0.020746 -0.018547 0.000725 0.017822 1.792646 1.479137 -0.046663 -0.080390 1.947843 0.405291 1.950957 0.000397 22 H 4.162915 6.888057 13.230131 0.126595 0.982889 0.72299168E+01 0.70330466E+02 1.723405 1.641966 -1.311502 2.261309 0.993738 3.776590 11.094183 0.450266 1.398384 -0.682283 -0.018470 -0.008072 0.028972 0.035294 0.007387 -0.005734 0.003450 -0.014601 0.012069 -0.014738 0.006004 0.008734 1.748542 1.748755 0.146732 -0.391938 1.595876 -0.164506 1.900996 0.000314 23 H 5.907608 6.029607 9.693520 0.126843 1.033863 0.76280656E+01 0.73337704E+02 1.634922 1.575145 -0.876655 2.467064 0.999088 3.265259 8.784206 0.522319 1.219713 -0.723977 0.008592 -0.021365 -0.028448 0.036600 0.002932 -0.011907 0.005021 -0.009690 0.019122 -0.016182 0.002333 0.013848 1.632133 1.366845 0.035892 -0.107689 1.799456 0.360502 1.730099 0.000361 24 H 6.831491 8.148507 9.691541 0.094655 1.230127 0.90770130E+01 0.92077679E+02 1.902308 1.762981 -1.197440 2.306143 0.994483 3.721207 10.630261 0.470231 1.284055 -0.707500 0.027180 0.011520 -0.036730 0.047123 0.003873 -0.011642 0.007155 -0.004997 0.013616 -0.015971 0.002317 0.013654 1.966481 1.898714 0.344222 -0.558245 1.794871 -0.401984 2.205857 0.000385 25 H 4.678638 4.429377 9.531236 0.117045 1.038769 0.77853837E+01 0.76456619E+02 1.729642 1.658784 -1.168810 2.321200 0.995441 3.684416 10.559632 0.470587 1.325351 -0.697751 0.014721 0.012757 -0.027915 0.034039 0.006342 -0.005085 -0.001025 -0.012137 0.022484 -0.013418 0.003386 0.010033 1.739043 1.491831 0.187338 -0.240903 1.690413 -0.177495 2.034886 0.000303 26 H 3.754196 2.314524 9.551027 0.093430 1.031141 0.72452053E+01 0.70300317E+02 1.762518 1.627189 -1.133721 2.330802 0.995152 3.798907 11.034389 0.460620 1.370428 -0.687845 0.000125 -0.024764 -0.039147 0.046323 0.000858 -0.007936 0.004384 -0.005861 0.042709 -0.012935 -0.004397 0.017332 1.837807 1.419589 0.104376 0.011891 1.894999 0.523965 2.198832 0.000419 27 H 2.962965 2.581219 13.333043 0.098084 1.108016 0.80995387E+01 0.80314771E+02 1.812992 1.696960 -1.067260 2.371698 0.996097 3.685081 10.605152 0.463294 1.333258 -0.696867 -0.017072 -0.022118 0.041339 0.049896 0.010651 -0.006548 -0.004415 -0.009291 0.041551 -0.018853 0.000784 0.018069 1.858117 1.620011 0.190877 -0.308769 1.751380 -0.317698 2.202961 0.000444 28 H 3.811016 4.725699 13.404290 0.122233 0.968161 0.70989604E+01 0.68743801E+02 1.709706 1.630261 -1.243287 2.295864 0.993790 3.738509 10.958508 0.450522 1.403948 -0.681586 0.001317 0.018391 0.031543 0.036537 0.004816 -0.002734 0.004649 -0.020112 0.033148 -0.017170 0.003701 0.013470 1.734822 1.415917 0.044655 -0.020333 1.734085 0.362275 2.054464 0.000314 29 H 13.830157 4.830570 18.700300 0.121924 1.033669 0.73925380E+01 0.72039859E+02 1.762722 1.644457 -1.226141 2.303176 0.994967 3.694368 10.728615 0.458189 1.371774 -0.688172 0.013133 0.002901 0.041731 0.043845 0.007094 0.009762 0.002062 -0.007336 0.017481 -0.013948 0.000427 0.013521 1.823904 1.532018 0.012283 0.267104 1.524822 -0.098441 2.414871 -0.000067 30 H 13.938783 6.771255 17.407963 0.131533 0.938911 0.67145214E+01 0.63854312E+02 1.656176 1.570802 -1.015603 2.410143 0.996589 3.528240 10.109707 0.467382 1.378031 -0.687642 0.017867 0.028826 0.017512 0.038168 0.007866 0.007626 0.000883 -0.016103 0.015745 -0.016062 0.004452 0.011610 1.686809 1.488957 0.260174 0.156006 2.069561 0.271024 1.501909 0.000014 31 H 12.218682 4.805547 14.340393 0.126950 1.136198 0.86659074E+01 0.86837495E+02 1.806435 1.729051 -1.027671 2.395171 0.997287 3.532242 10.007313 0.472476 1.293698 -0.706643 -0.013888 -0.004637 -0.032933 0.036041 0.007670 0.010226 -0.000868 -0.014213 0.028711 -0.018644 0.004560 0.014084 1.823252 1.554046 -0.002100 0.268567 1.598535 -0.033863 2.317176 0.000028 32 H 12.085415 2.876743 15.642626 0.117362 0.999411 0.70541926E+01 0.67502508E+02 1.682924 1.575775 -1.021685 2.394466 0.997372 3.532932 9.953449 0.484910 1.319996 -0.699350 -0.015549 -0.033899 -0.014594 0.040049 0.006632 0.006252 0.005769 -0.011060 0.001134 -0.010241 -0.003149 0.013390 1.724613 1.563006 0.360734 0.217066 1.998057 0.215059 1.612775 0.000174 33 H 13.151711 8.202016 12.727445 0.125292 0.983727 0.70222668E+01 0.67665656E+02 1.716837 1.611030 -1.178897 2.324259 0.994881 3.674445 10.666143 0.458621 1.385993 -0.685309 0.028548 0.003390 -0.016456 0.033125 -0.002949 -0.003721 -0.007082 0.014014 0.018642 -0.013710 0.003728 0.009983 1.759827 2.151859 -0.115594 -0.416268 1.399699 -0.024110 1.727922 0.000031 34 H 11.348045 9.261674 11.714158 0.112345 1.063217 0.78893825E+01 0.77856558E+02 1.770615 1.680764 -1.204696 2.309515 0.994158 3.703599 10.694783 0.462224 1.342770 -0.694395 0.003812 0.018114 -0.037384 0.041716 -0.004007 -0.005962 -0.012521 0.005956 0.029624 -0.017067 0.000052 0.017014 1.802590 1.571766 -0.007149 -0.090976 1.628222 -0.347418 2.207782 0.000331 35 H 9.051373 8.438990 14.926200 0.113018 1.009734 0.73986930E+01 0.71892040E+02 1.710934 1.627144 -1.178339 2.318660 0.994715 3.686057 10.581547 0.469734 1.341925 -0.694111 -0.036293 0.002556 0.019853 0.041447 -0.002831 -0.007478 -0.009732 0.018144 0.013937 -0.017423 0.003282 0.014141 1.730182 2.155430 -0.025388 -0.331235 1.407375 0.009533 1.627741 0.000201 36 H 10.845265 7.302401 15.909802 0.129635 1.143235 0.89514735E+01 0.90306429E+02 1.807317 1.753444 -1.052228 2.383947 0.997609 3.512793 9.941693 0.471369 1.288014 -0.708382 -0.011518 -0.013490 0.032682 0.037186 0.000878 -0.008562 -0.012088 0.018718 0.021133 -0.018943 0.000761 0.018183 1.803556 1.552814 -0.075636 -0.028233 1.700847 -0.348113 2.157006 -0.000002 37 H 9.485838 0.589555 3.255582 0.107265 1.060254 0.78107757E+01 0.76699796E+02 1.758340 1.665489 -1.017357 2.399850 0.996941 3.592569 10.265935 0.468366 1.331743 -0.697536 0.025451 -0.017896 0.040926 0.051409 -0.001107 0.005774 -0.014990 0.011998 0.020733 -0.018547 0.000724 0.017823 1.792517 1.836616 -0.204685 0.338177 1.590120 -0.237333 1.950814 0.000394 38 H 7.172902 0.495722 3.334745 0.126621 0.982829 0.72293929E+01 0.70324376E+02 1.723366 1.641931 -1.311552 2.261308 0.993737 3.776485 11.093941 0.450259 1.398425 -0.682276 -0.014846 -0.013628 0.028982 0.035300 -0.000427 0.000838 -0.006640 0.020753 0.012070 -0.014739 0.006005 0.008734 1.748502 1.729309 0.155299 -0.308883 1.615245 -0.291986 1.900953 0.000311 39 H 8.713095 3.493839 19.588906 0.126834 1.033963 0.76290013E+01 0.73348856E+02 1.635009 1.575225 -0.876803 2.466976 0.999086 3.265458 8.784834 0.522314 1.219689 -0.723981 -0.016069 0.016497 -0.028441 0.036596 -0.001608 -0.000222 -0.012921 0.010867 0.019121 -0.016185 0.002337 0.013847 1.632221 1.755415 -0.135793 0.286228 1.411058 -0.244238 1.730190 0.000350 40 H 11.024623 3.482380 19.586927 0.094635 1.230198 0.90776655E+01 0.92085994E+02 1.902382 1.763045 -1.197487 2.306111 0.994481 3.721351 10.630786 0.470222 1.284056 -0.707500 0.021526 0.020208 -0.036724 0.047121 0.000758 0.001837 -0.013540 0.009098 0.013617 -0.015972 0.002320 0.013653 1.966561 2.066467 0.270144 -0.593369 1.627269 -0.348133 2.205945 0.000377 41 H 6.752651 3.016589 19.426622 0.117027 1.038877 0.77864109E+01 0.76469088E+02 1.729739 1.658873 -1.168918 2.321127 0.995440 3.684666 10.560449 0.470584 1.325319 -0.697757 0.017619 0.008314 -0.027908 0.034035 -0.000218 -0.002991 -0.004236 0.017554 0.022484 -0.013420 0.003389 0.010031 1.739142 1.796605 0.052701 -0.259743 1.385818 -0.148608 2.035003 0.000297 42 H 4.444598 3.025902 19.446413 0.093407 1.031212 0.72458288E+01 0.70307907E+02 1.762598 1.627257 -1.133770 2.330765 0.995151 3.799096 11.035073 0.460611 1.370426 -0.687845 -0.022603 0.010132 -0.039140 0.046319 -0.001589 0.000801 -0.009030 0.005221 0.042703 -0.012937 -0.004393 0.017330 1.837893 1.894600 -0.105510 0.484091 1.420143 -0.200932 2.198936 0.000416 43 H 2.748557 1.139079 3.437657 0.098119 1.107862 0.80981259E+01 0.80297263E+02 1.812835 1.696823 -1.067144 2.371781 0.996098 3.684733 10.603921 0.463309 1.333275 -0.696864 -0.027134 -0.006670 0.041348 0.049904 0.003739 -0.006687 -0.004203 0.022005 0.041555 -0.018853 0.000781 0.018072 1.857953 1.870888 0.079920 -0.415344 1.500217 -0.153981 2.202753 0.000441 44 H 5.052830 1.047920 3.508904 0.122266 0.968071 0.70981443E+01 0.68734094E+02 1.709622 1.630186 -1.243313 2.295877 0.993790 3.738306 10.957859 0.450524 1.403979 -0.681580 0.017355 -0.006226 0.031551 0.036544 -0.004195 0.003148 -0.004381 0.020662 0.033151 -0.017172 0.003700 0.013472 1.734735 1.715028 -0.087564 0.323112 1.434823 -0.165024 2.054354 0.000313 45 H 9.198679 10.169659 8.804914 0.121920 1.033719 0.73929754E+01 0.72045025E+02 1.762759 1.644488 -1.226113 2.303176 0.994967 3.694454 10.728853 0.458193 1.371745 -0.688177 0.007963 0.010840 0.041726 0.043840 0.002063 0.005833 0.008093 0.015429 0.017486 -0.013947 0.000425 0.013522 1.823942 1.535110 0.010930 0.017929 1.521787 0.284111 2.414930 -0.000062 46 H 11.017660 9.484553 7.512577 0.131548 0.938830 0.67138045E+01 0.63845891E+02 1.656100 1.570734 -1.015613 2.410160 0.996589 3.528053 10.109097 0.467384 1.378059 -0.687637 0.033595 0.004689 0.017511 0.038174 -0.000659 0.003889 0.006617 0.022474 0.015734 -0.016060 0.004452 0.011608 1.686730 2.166966 -0.039507 0.310935 1.391381 0.033137 1.501842 0.000017 47 H 8.524403 8.705818 4.445007 0.126932 1.136427 0.86681304E+01 0.86865392E+02 1.806662 1.729258 -1.027881 2.395038 0.997284 3.532699 10.008951 0.472454 1.293676 -0.706646 -0.009854 -0.010830 -0.032922 0.036031 -0.000091 0.003340 0.009704 0.020916 0.028698 -0.018643 0.004563 0.014080 1.823485 1.589905 -0.017868 0.077598 1.563048 0.259387 2.317503 0.000021 48 H 6.706330 9.363584 5.747240 0.117358 0.999440 0.70544505E+01 0.67505471E+02 1.682941 1.575793 -1.021731 2.394436 0.997372 3.532973 9.953542 0.484913 1.319977 -0.699353 -0.037293 -0.000518 -0.014589 0.040049 0.000376 0.007808 0.003386 0.017253 0.001127 -0.010240 -0.003153 0.013393 1.724631 2.193743 0.082000 0.284446 1.367360 0.111612 1.612789 0.000172 49 H 12.008173 8.186307 2.832059 0.125250 0.983874 0.70235862E+01 0.67681421E+02 1.716984 1.611162 -1.178953 2.324196 0.994881 3.674806 10.667366 0.458612 1.385959 -0.685314 0.014645 0.024737 -0.016443 0.033117 0.003196 -0.007983 -0.000538 -0.013799 0.018650 -0.013713 0.003729 0.009983 1.759981 1.437233 0.200294 -0.190341 2.114639 -0.371042 1.728072 0.000028 50 H 12.248326 6.108228 1.818772 0.112287 1.063390 0.78909889E+01 0.77876119E+02 1.770774 1.680908 -1.204799 2.309431 0.994156 3.703978 10.696018 0.462217 1.342727 -0.694403 0.018113 -0.003840 -0.037374 0.041709 -0.000494 -0.013863 -0.000392 -0.009944 0.029622 -0.017070 0.000057 0.017014 1.802756 1.613851 -0.025690 -0.354592 1.586420 0.057234 2.207997 0.000325 51 H 10.567490 4.340094 5.030814 0.113021 1.009616 0.73976104E+01 0.71879165E+02 1.710843 1.627060 -1.178280 2.318716 0.994716 3.685808 10.580791 0.469729 1.341984 -0.694101 -0.012330 -0.034234 0.019863 0.041455 0.004803 -0.011926 -0.002907 -0.016401 0.013930 -0.017424 0.003282 0.014142 1.730089 1.510755 0.259464 -0.125162 2.051855 -0.306803 1.627656 0.000201 52 H 10.253020 6.440330 6.014416 0.129643 1.143114 0.89502666E+01 0.90291413E+02 1.807218 1.753351 -1.052120 2.384021 0.997610 3.512568 9.940973 0.471371 1.288051 -0.708376 -0.016990 -0.005084 0.032690 0.037190 0.007511 -0.014518 -0.002946 -0.011300 0.021133 -0.018942 0.000759 0.018183 1.803456 1.620648 -0.105640 -0.329792 1.632839 0.114877 2.156879 0.000005 53 H 12.282383 2.411133 6.639804 0.107219 1.060368 0.78118199E+01 0.76712432E+02 1.758445 1.665583 -1.017369 2.399816 0.996940 3.592809 10.266701 0.468361 1.331716 -0.697541 0.006077 -0.030513 -0.040916 0.051401 0.003694 -0.011377 0.011338 -0.009715 0.020741 -0.018548 0.000727 0.017821 1.792626 1.479123 -0.046663 -0.080390 1.947822 0.405287 1.950934 0.000395 54 H 13.303141 4.488759 6.560641 0.126579 0.982906 0.72300683E+01 0.70332290E+02 1.723425 1.641984 -1.311518 2.261299 0.993738 3.776634 11.094331 0.450264 1.398384 -0.682284 0.018468 0.008072 -0.028974 0.035294 0.007386 -0.005735 0.003451 -0.014600 0.012066 -0.014738 0.006004 0.008734 1.748563 1.748777 0.146732 -0.391945 1.595893 -0.164506 1.901019 0.000313 55 H 11.558448 5.347209 10.097252 0.126789 1.034044 0.76297593E+01 0.73357891E+02 1.635089 1.575299 -0.876929 2.466903 0.999085 3.265620 8.785345 0.522304 1.219682 -0.723983 -0.008592 0.021365 0.028439 0.036593 0.002937 -0.011909 0.005020 -0.009695 0.019119 -0.016186 0.002339 0.013847 1.632301 1.366974 0.035905 -0.107704 1.799657 0.360551 1.730273 0.000362 56 H 10.634565 3.228309 10.099231 0.094603 1.230239 0.90780350E+01 0.92090675E+02 1.902426 1.763083 -1.197467 2.306113 0.994481 3.721442 10.631098 0.470216 1.284059 -0.707500 -0.027183 -0.011522 0.036722 0.047119 0.003875 -0.011643 0.007154 -0.005003 0.013621 -0.015973 0.002320 0.013653 1.966608 1.898833 0.344261 -0.558293 1.794994 -0.402025 2.205997 0.000386 57 H 12.787418 6.947439 10.259536 0.117002 1.038896 0.77865782E+01 0.76470996E+02 1.729749 1.658883 -1.168881 2.321135 0.995441 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2.973386 -2.128406 11.925587 0.107456 9.303812 0.037213 172 N 14.215774 9.121502 8.357643 -0.189237 35.018602 0.48728564E+03 0.11608235E+05 9.035063 7.200416 -0.037792 2.022558 0.998964 27.264436 75.047634 0.644408 0.398991 -1.092247 -0.048607 -0.126820 0.002555 0.135840 -0.040292 -0.003507 -0.001014 0.093826 0.159530 -0.088462 0.034785 0.053677 10.343486 6.949358 3.444465 -0.478790 12.984300 0.947653 11.096802 0.036782 173 O 5.755217 7.723831 18.399085 -0.558152 35.095639 0.56376809E+03 0.13703772E+05 8.491623 7.336593 0.500877 2.195198 0.998920 28.090063 74.057769 0.703796 0.358030 -1.140654 -0.002329 0.005517 -0.016352 0.017414 0.017364 -0.007365 0.027178 0.050492 0.168660 -0.065269 0.002515 0.062754 9.356631 5.833492 0.148698 -0.529515 9.304337 3.052884 12.932064 0.048220 174 O 5.824872 8.748268 16.456225 -0.524027 31.478803 0.51493935E+03 0.12227172E+05 7.834959 6.994116 0.654820 2.262811 0.998796 27.127822 70.511248 0.724095 0.356238 -1.142963 0.003461 -0.010477 0.014742 0.018414 -0.003319 0.004400 -0.034762 -0.026757 -0.162616 -0.065722 0.013319 0.052403 8.377200 6.003859 -0.077915 -0.114045 11.487177 0.181823 7.640563 0.049163 175 O 6.428401 2.623094 14.718397 -0.247179 31.038505 0.37630841E+03 0.82717167E+04 7.949718 5.995127 0.366477 2.238498 0.998804 23.169152 58.175684 0.777983 0.358166 -1.140017 0.100766 0.094801 -0.025911 0.140756 -0.050494 -0.089153 0.094968 -0.045880 -0.033119 -0.113692 -0.045331 0.159023 9.537819 8.516751 -3.507047 -3.645988 11.364619 4.293886 8.732087 -0.000034 176 O 10.609936 0.541148 10.444580 -0.591247 47.332955 0.72540057E+03 0.18877173E+05 10.545607 8.525193 -0.211714 1.959073 0.995507 29.663419 82.299790 0.626448 0.375718 -1.121162 0.015099 0.007153 0.011360 0.020204 0.025515 0.023661 -0.001353 -0.108626 0.098815 -0.081270 0.035886 0.045384 12.007185 8.456837 0.761883 1.650940 9.083351 3.002510 18.481367 0.019374 177 O 11.996752 1.162221 12.082662 -0.553822 41.334756 0.59683536E+03 0.14749597E+05 9.558773 7.604259 0.194674 2.099975 0.997542 28.257706 75.684351 0.682166 0.363321 -1.133871 -0.011686 -0.013424 -0.026020 0.031525 0.002841 0.023847 -0.032076 0.025363 -0.082385 -0.054174 0.015646 0.038528 11.058992 18.794898 -0.641262 1.182710 7.246514 0.624777 7.135562 0.043054 178 O 8.885065 9.762511 11.287073 -0.558130 35.095125 0.56375839E+03 0.13703466E+05 8.491490 7.336490 0.500927 2.195214 0.998920 28.089998 74.057216 0.703807 0.358026 -1.140658 -0.004135 0.004367 0.016348 0.017419 0.030371 0.021886 -0.017722 -0.008349 0.168677 -0.065288 0.002528 0.062760 9.356466 8.846992 -1.183108 2.578219 6.290548 -1.718312 12.931858 0.048211 179 O 7.919895 10.112898 13.229933 -0.524047 31.480660 0.51497829E+03 0.12228333E+05 7.835245 6.994361 0.654784 2.262776 0.998797 27.128840 70.514679 0.724085 0.356236 -1.142964 0.008163 -0.007393 -0.014792 0.018441 -0.012127 -0.030030 0.018078 0.013100 -0.162744 -0.065766 0.013341 0.052424 8.377519 10.534039 -2.079867 0.120286 6.957676 -0.177850 7.640842 0.049142 180 O 13.278402 7.084960 14.967761 -0.247169 31.037491 0.37629552E+03 0.82713544E+04 7.949522 5.995008 0.366532 2.238522 0.998804 23.168842 58.174436 0.777995 0.358164 -1.140020 -0.127436 -0.053853 0.025879 0.140748 -0.050959 0.050813 -0.119940 -0.043780 -0.033110 -0.113698 -0.045325 0.159023 9.537554 8.305853 -3.413818 2.453588 11.574971 -5.070323 8.731838 -0.000031 181 O 2.207923 2.418706 19.241578 -0.591280 47.335115 0.72544266E+03 0.18878559E+05 10.545945 8.525464 -0.211786 1.959039 0.995507 29.664233 82.302924 0.626435 0.375720 -1.121159 -0.012642 -0.010907 -0.011385 0.020209 -0.022977 0.008318 0.022184 0.110855 0.098837 -0.081266 0.035893 0.045373 12.007567 9.544612 0.281285 3.413699 7.996118 0.296339 18.481970 0.019379 182 O 12.363774 1.401287 17.603496 -0.553807 41.333875 0.59681911E+03 0.14749098E+05 9.558664 7.604176 0.194633 2.099970 0.997542 28.257305 75.683076 0.682167 0.363323 -1.133869 0.017004 0.005267 0.025985 0.031497 0.011288 -0.019693 0.034775 -0.012868 -0.082338 -0.054160 0.015639 0.038521 11.058855 8.659165 3.837974 1.049536 17.381907 0.829238 7.135494 0.043057 183 O 11.710839 3.652985 1.391687 -0.558200 35.097501 0.56380621E+03 0.13704934E+05 8.491908 7.336826 0.500898 2.195187 0.998920 28.090956 74.060836 0.703787 0.358029 -1.140655 0.002327 -0.005538 0.016374 0.017441 0.017369 -0.007365 0.027195 0.050505 0.168662 -0.065285 0.002522 0.062762 9.356966 5.833684 0.148707 -0.529520 9.304774 3.053087 12.932440 0.048216 184 O 11.641184 2.628548 3.334547 -0.524007 31.476802 0.51489791E+03 0.12225924E+05 7.834581 6.993795 0.654914 2.262857 0.998796 27.126987 70.507977 0.724119 0.356234 -1.142968 -0.003468 0.010468 -0.014737 0.018406 -0.003316 0.004397 -0.034765 -0.026753 -0.162607 -0.065721 0.013320 0.052401 8.376774 6.003582 -0.077908 -0.114037 11.486574 0.181727 7.640167 0.049155 185 O 11.037655 8.753722 5.072375 -0.247172 31.037680 0.37629712E+03 0.82714047E+04 7.949588 5.995044 0.366509 2.238519 0.998804 23.168782 58.174486 0.777988 0.358167 -1.140017 -0.100747 -0.094800 0.025913 0.140743 -0.050493 -0.089158 0.094967 -0.045870 -0.033136 -0.113698 -0.045326 0.159024 9.537655 8.516610 -3.506985 -3.645913 11.364423 4.293808 8.731932 -0.000038 186 O 2.294710 0.514162 9.346192 -0.591306 47.335678 0.72545284E+03 0.18878874E+05 10.545978 8.525488 -0.211725 1.959055 0.995507 29.664491 82.303509 0.626439 0.375717 -1.121162 -0.015136 -0.007131 -0.011422 0.020258 0.025512 0.023638 -0.001360 -0.108601 0.098865 -0.081258 0.035897 0.045361 12.007607 8.457132 0.761841 1.650880 9.083588 3.002602 18.482100 0.019397 187 O 5.469304 10.214595 7.708110 -0.553784 41.332476 0.59679475E+03 0.14748336E+05 9.558420 7.603991 0.194706 2.099998 0.997543 28.256825 75.681209 0.682179 0.363320 -1.133872 0.011642 0.013456 0.025983 0.031492 0.002862 0.023876 -0.032095 0.025340 -0.082391 -0.054207 0.015668 0.038539 11.058571 18.794180 -0.641203 1.182695 7.246247 0.624751 7.135284 0.043027 188 O 8.580991 1.614305 8.503699 -0.558241 35.098619 0.56382898E+03 0.13705628E+05 8.492063 7.336954 0.500937 2.195187 0.998921 28.091540 74.062789 0.703784 0.358027 -1.140656 0.004181 -0.004382 -0.016379 0.017463 0.030383 0.021911 -0.017734 -0.008360 0.168688 -0.065313 0.002538 0.062775 9.357139 8.847749 -1.183262 2.578538 6.290985 -1.718476 12.932683 0.048202 189 O 9.546161 1.263918 6.560839 -0.524106 31.480518 0.51497533E+03 0.12228238E+05 7.835187 6.994309 0.654887 2.262802 0.998798 27.128921 70.514688 0.724093 0.356233 -1.142967 -0.008143 0.007389 0.014819 0.018453 -0.012123 -0.030032 0.018076 0.013094 -0.162788 -0.065779 0.013354 0.052426 8.377456 10.533962 -2.079858 0.120262 6.957632 -0.177836 7.640773 0.049125 190 O 4.187654 4.291856 4.823011 -0.247174 31.037207 0.37629085E+03 0.82712276E+04 7.949494 5.994983 0.366549 2.238534 0.998804 23.168650 58.173906 0.777994 0.358165 -1.140019 0.127432 0.053844 -0.025867 0.140738 -0.050957 0.050804 -0.119948 -0.043782 -0.033115 -0.113705 -0.045320 0.159025 9.537535 8.305844 -3.413835 2.453601 11.574939 -5.070319 8.731821 -0.000036 191 O 3.973633 8.958110 0.549194 -0.591324 47.336981 0.72547778E+03 0.18879698E+05 10.546189 8.525652 -0.211760 1.959037 0.995507 29.664972 82.305413 0.626430 0.375718 -1.121160 0.012639 0.010928 0.011424 0.020240 -0.022972 0.008307 0.022173 0.110842 0.098869 -0.081258 0.035901 0.045357 12.007853 9.544760 0.281277 3.413741 7.996324 0.296269 18.482474 0.019389 192 O 5.102282 9.975529 2.187276 -0.553778 41.332283 0.59679090E+03 0.14748220E+05 9.558410 7.603985 0.194648 2.099984 0.997542 28.256719 75.680923 0.682177 0.363322 -1.133871 -0.017015 -0.005237 -0.025955 0.031474 0.011293 -0.019697 0.034794 -0.012849 -0.082323 -0.054176 0.015648 0.038528 11.058547 8.658938 3.837879 1.049509 17.381400 0.829231 7.135303 0.043047 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 8.000238 The total net atomic charge of the unit cell is -0.000007 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 9810 The rms potential error without charges in kcal/mol is= 2.30892 The rms potential error with partial charges in kcal/mol is= 0.45417 The RRMSE value at monopole order= 0.19670 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.45684 The RRMSE value at monopole order with cloud penetration is= 0.19786 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.32024 The RRMSE value at dipole order= 0.13870 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.30950 The RRMSE value at dipole order with cloud penetration= 0.13405 ****************************************************** 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.