232 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.314000 0.000000 0.000000 }, { 0.000000 11.314000 0.000000 }, { 0.000000 0.000000 25.242900 }] Co 1.089425 10.224575 22.087537 1.034358 Co 10.224575 1.089425 9.466087 1.034507 Co 1.089425 1.089425 15.776812 1.034483 Co 10.224575 10.224575 3.155362 1.034463 Co 0.000000 9.013864 0.000000 1.069526 Co 0.000000 2.300136 12.621450 1.069535 Co 2.300136 0.000000 18.932175 1.070219 Co 9.013864 0.000000 6.310725 1.069833 H 0.675446 0.859864 0.989522 0.315351 H 8.419879 10.397566 20.474516 0.105537 H 6.226094 10.563882 19.861114 0.114474 H 5.066409 9.378175 23.501140 0.116715 H 3.528837 -0.001131 23.882308 0.310270 H 7.265851 9.080616 24.081727 0.118523 H 4.506366 1.281876 0.413984 0.092125 H 3.682707 2.317107 24.788528 0.093469 H 2.338604 2.523022 1.327777 0.093774 H 2.923538 1.216255 1.996713 0.090036 H 10.638554 10.454136 13.610972 0.315341 H 2.894121 0.916434 7.853066 0.105530 H 5.087906 0.750118 7.239664 0.114477 H 6.247591 1.935825 10.879690 0.116683 H 7.785163 0.001131 11.260858 0.310308 H 4.048149 2.233384 11.460277 0.118488 H 6.807634 10.032124 13.035434 0.092126 H 7.631293 8.996893 12.167078 0.093481 H 8.975396 8.790978 13.949227 0.093766 H 8.390462 10.097745 14.618163 0.090032 H 10.454136 0.675446 19.921697 0.315340 H 0.916434 8.419879 14.163791 0.105542 H 0.750118 6.226094 13.550389 0.114479 H 1.935825 5.066409 17.190415 0.116696 H 0.001131 3.528837 17.571583 0.310269 H 2.233384 7.265851 17.771002 0.118513 H 10.032124 4.506366 19.346159 0.092130 H 8.996893 3.682707 18.477803 0.093454 H 8.790978 2.338604 20.259952 0.093747 H 10.097745 2.923538 20.928888 0.090052 H 0.859864 10.638554 7.300247 0.315365 H 10.397566 2.894121 1.542341 0.105533 H 10.563882 5.087906 0.928939 0.114472 H 9.378175 6.247591 4.568965 0.116690 H -0.001131 7.785163 4.950133 0.310282 H 9.080616 4.048149 5.149552 0.118491 H 1.281876 6.807634 6.724709 0.092124 H 2.317107 7.631293 5.856353 0.093470 H 2.523022 8.975396 7.638502 0.093762 H 1.216255 8.390462 8.307438 0.090027 H 10.638554 0.859864 24.253378 0.315356 H 2.894121 10.397566 4.768384 0.105526 H 5.087906 10.563882 5.381786 0.114481 H 6.247591 9.378175 1.741760 0.116684 H 7.785163 -0.001131 1.360592 0.310272 H 4.048149 9.080616 1.161173 0.118486 H 6.807634 1.281876 24.828916 0.092118 H 7.631293 2.317107 0.454372 0.093468 H 8.975396 2.523022 23.915123 0.093760 H 8.390462 1.216255 23.246187 0.090020 H 0.675446 10.454136 11.631928 0.315337 H 8.419879 0.916434 17.389834 0.105537 H 6.226094 0.750118 18.003236 0.114473 H 5.066409 1.935825 14.363210 0.116710 H 3.528837 0.001131 13.982042 0.310276 H 7.265851 2.233384 13.782623 0.118521 H 4.506366 10.032124 12.207466 0.092124 H 3.682707 8.996893 13.075822 0.093454 H 2.338604 8.790978 11.293673 0.093758 H 2.923538 10.097745 10.624737 0.090048 H 0.859864 0.675446 5.321203 0.315343 H 10.397566 8.419879 11.079109 0.105531 H 10.563882 6.226094 11.692511 0.114469 H 9.378175 5.066409 8.052485 0.116703 H -0.001131 3.528837 7.671317 0.310281 H 9.080616 7.265851 7.471898 0.118509 H 1.281876 4.506366 5.896741 0.092127 H 2.317107 3.682707 6.765097 0.093467 H 2.523022 2.338604 4.982948 0.093767 H 1.216255 2.923538 4.314012 0.090036 H 10.454136 10.638554 17.942653 0.315363 H 0.916434 2.894121 23.700559 0.105549 H 0.750118 5.087906 24.313961 0.114490 H 1.935825 6.247591 20.673935 0.116692 H 0.001131 7.785163 20.292767 0.310302 H 2.233384 4.048149 20.093348 0.118497 H 10.032124 6.807634 18.518191 0.092137 H 8.996893 7.631293 19.386547 0.093455 H 8.790978 8.975396 17.604398 0.093761 H 10.097745 8.390462 16.935462 0.090044 C 1.848708 0.091643 24.849111 0.670522 C 5.421669 9.994788 21.595301 -0.016649 C 9.533176 9.683653 22.806960 0.578783 C 3.985922 10.215411 21.193939 0.597028 C 7.748959 10.179206 21.080346 -0.133408 C 8.078196 9.736828 22.375307 -0.024789 C 6.437666 10.285557 20.721897 -0.112754 C 5.740724 9.561461 22.887737 -0.125515 C 7.056542 9.410985 23.236089 -0.113611 C 3.629531 1.496842 0.060583 -0.032892 C 2.588643 1.598668 1.168746 -0.028155 C 9.465292 11.222357 12.227661 0.670542 C 5.892331 1.319212 8.973851 -0.016663 C 1.780824 1.630347 10.185510 0.578787 C 7.328078 1.098589 8.572489 0.597053 C 3.565041 1.134794 8.458896 -0.133462 C 3.235804 1.577172 9.753857 -0.024801 C 4.876334 1.028443 8.100447 -0.112747 C 5.573276 1.752539 10.266287 -0.125593 C 4.257458 1.903015 10.614639 -0.113642 C 7.684469 9.817158 12.682033 -0.032889 C 8.725357 9.715332 13.790196 -0.028149 C 11.222357 1.848708 18.538386 0.670654 C 1.319212 5.421669 15.284576 -0.016678 C 1.630347 9.533176 16.496235 0.578800 C 1.098589 3.985922 14.883214 0.597029 C 1.134794 7.748959 14.769621 -0.133435 C 1.577172 8.078196 16.064582 -0.024740 C 1.028443 6.437666 14.411172 -0.112729 C 1.752539 5.740724 16.577012 -0.125560 C 1.903015 7.056542 16.925364 -0.113604 C 9.817158 3.629531 18.992758 -0.032897 C 9.715332 2.588643 20.100921 -0.028149 C 0.091643 9.465292 5.916936 0.670569 C 9.994788 5.892331 2.663126 -0.016627 C 9.683653 1.780824 3.874785 0.578836 C 10.215411 7.328078 2.261764 0.596979 C 10.179206 3.565041 2.148171 -0.133447 C 9.736828 3.235804 3.443132 -0.024822 C 10.285557 4.876334 1.789722 -0.112735 C 9.561461 5.573276 3.955562 -0.125577 C 9.410985 4.257458 4.303914 -0.113632 C 1.496842 7.684469 6.371308 -0.032892 C 1.598668 8.725357 7.479471 -0.028148 C 9.465292 0.091643 0.393789 0.670509 C 5.892331 9.994788 3.647599 -0.016650 C 1.780824 9.683653 2.435940 0.578808 C 7.328078 10.215411 4.048961 0.597015 C 3.565041 10.179206 4.162554 -0.133440 C 3.235804 9.736828 2.867593 -0.024834 C 4.876334 10.285557 4.521003 -0.112737 C 5.573276 9.561461 2.355163 -0.125569 C 4.257458 9.410985 2.006811 -0.113636 C 7.684469 1.496842 25.182317 -0.032894 C 8.725357 1.598668 24.074154 -0.028156 C 1.848708 11.222357 13.015239 0.670554 C 5.421669 1.319212 16.269049 -0.016687 C 9.533176 1.630347 15.057390 0.578739 C 3.985922 1.098589 16.670411 0.597098 C 7.748959 1.134794 16.784004 -0.133428 C 8.078196 1.577172 15.489043 -0.024757 C 6.437666 1.028443 17.142453 -0.112752 C 5.740724 1.752539 14.976613 -0.125523 C 7.056542 1.903015 14.628261 -0.113609 C 3.629531 9.817158 12.560867 -0.032887 C 2.588643 9.715332 11.452704 -0.028146 C 0.091643 1.848708 6.704514 0.670572 C 9.994788 5.421669 9.958324 -0.016670 C 9.683653 9.533176 8.746665 0.578843 C 10.215411 3.985922 10.359686 0.597019 C 10.179206 7.748959 10.473279 -0.133443 C 9.736828 8.078196 9.178318 -0.024801 C 10.285557 6.437666 10.831728 -0.112748 C 9.561461 5.740724 8.665888 -0.125558 C 9.410985 7.056542 8.317536 -0.113614 C 1.496842 3.629531 6.250142 -0.032888 C 1.598668 2.588643 5.141979 -0.028151 C 11.222357 9.465292 19.325964 0.670637 C 1.319212 5.892331 22.579774 -0.016618 C 1.630347 1.780824 21.368115 0.578819 C 1.098589 7.328078 22.981136 0.596964 C 1.134794 3.565041 23.094729 -0.133444 C 1.577172 3.235804 21.799768 -0.024760 C 1.028443 4.876334 23.453178 -0.112733 C 1.752539 5.573276 21.287338 -0.125615 C 1.903015 4.257458 20.938986 -0.113627 C 9.817158 7.684469 18.871592 -0.032890 C 9.715332 8.725357 17.763429 -0.028145 N 1.470820 0.839499 0.663888 -0.438884 N 3.090985 0.399384 24.503283 -0.415265 N 9.843180 10.474501 13.285338 -0.438856 N 8.223015 10.914616 11.881833 -0.415231 N 10.474501 1.470820 19.596063 -0.438884 N 10.914616 3.090985 18.192558 -0.415238 N 0.839499 9.843180 6.974613 -0.438870 N 0.399384 8.223015 5.571108 -0.415240 N 9.843180 0.839499 24.579012 -0.438882 N 8.223015 0.399384 0.739617 -0.415270 N 1.470820 10.474501 11.957562 -0.438893 N 3.090985 10.914616 13.361067 -0.415259 N 0.839499 1.470820 5.646837 -0.438859 N 0.399384 3.090985 7.050342 -0.415222 N 10.474501 9.843180 18.268287 -0.438868 N 10.914616 8.223015 19.671792 -0.415219 O 10.346653 10.303660 22.087537 -0.577313 O 3.120401 10.238039 22.095110 -0.579245 O 3.775482 10.311580 19.949464 -0.551061 O 9.778690 9.034229 23.854540 -0.572914 O 1.099721 10.566145 24.266000 -0.625678 O 0.967347 1.010340 9.466087 -0.577498 O 8.193599 1.075961 9.473660 -0.579432 O 7.538518 1.002420 7.328014 -0.551299 O 1.535310 2.279771 11.233090 -0.573129 O 10.214279 0.747855 11.644550 -0.625579 O 1.010340 10.346653 15.776812 -0.577540 O 1.075961 3.120401 15.784385 -0.579322 O 1.002420 3.775482 13.638739 -0.551033 O 2.279771 9.778690 17.543815 -0.573289 O 0.747855 1.099721 17.955275 -0.625919 O 10.303660 0.967347 3.155362 -0.577443 O 10.238039 8.193599 3.162935 -0.579406 O 10.311580 7.538518 1.017289 -0.551285 O 9.034229 1.535310 4.922365 -0.572995 O 10.566145 10.214279 5.333825 -0.625765 O 0.967347 10.303660 3.155362 -0.577352 O 8.193599 10.238039 3.147790 -0.579355 O 7.538518 10.311580 5.293436 -0.551226 O 1.535310 9.034229 1.388359 -0.572914 O 10.214279 10.566145 0.976900 -0.625637 O 10.346653 1.010340 15.776812 -0.577453 O 3.120401 1.075961 15.769240 -0.579348 O 3.775482 1.002420 17.914886 -0.551019 O 9.778690 2.279771 14.009809 -0.573110 O 1.099721 0.747855 13.598350 -0.625679 O 10.303660 10.346653 9.466087 -0.577420 O 10.238039 3.120401 9.458515 -0.579286 O 10.311580 3.775482 11.604161 -0.551099 O 9.034229 9.778690 7.699084 -0.573025 O 10.566145 1.099721 7.287625 -0.625782 O 1.010340 0.967347 22.087537 -0.577567 O 1.075961 8.193599 22.079965 -0.579408 O 1.002420 7.538518 24.225611 -0.551278 O 2.279771 1.535310 20.320534 -0.573291 O 0.747855 10.214279 19.909075 -0.625824 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 Co 1.089425 10.224575 22.087537 1.034358 87.538243 0.15965125E+04 0.48486254E+05 16.227941 13.171398 0.587479 2.086080 0.994204 43.589423 113.624518 0.494922 0.407495 -1.146606 -0.005845 0.005829 0.000057 0.008255 -0.025863 0.028876 0.027532 0.000348 -0.152663 -0.072856 0.021533 0.051324 19.881847 20.644346 1.805861 -0.223091 20.645509 -0.223541 18.355685 2.806062 2 Co 10.224575 1.089425 9.466087 1.034507 87.585547 0.15975649E+04 0.48523156E+05 16.228690 13.171857 0.588567 2.086397 0.994194 43.602715 113.641596 0.495164 0.407255 -1.146848 0.005857 -0.005863 -0.000038 0.008288 -0.025549 -0.027411 -0.028716 -0.000123 -0.150666 -0.072183 0.021509 0.050674 19.882852 20.646458 1.805957 0.223419 20.645682 0.223311 18.356417 2.807239 3 Co 1.089425 1.089425 15.776812 1.034483 87.549004 0.15967401E+04 0.48494152E+05 16.228089 13.171433 0.587765 2.086166 0.994202 43.591639 113.625773 0.494980 0.407439 -1.146663 -0.005853 -0.005858 0.000001 0.008281 0.025701 -0.027630 0.028442 -0.000039 -0.155918 -0.073330 0.021638 0.051692 19.882073 20.645052 -1.805861 0.223149 20.645312 -0.223331 18.355856 2.806633 4 Co 10.224575 10.224575 3.155362 1.034463 87.503606 0.15957350E+04 0.48458827E+05 16.227175 13.170878 0.586427 2.085779 0.994209 43.579084 113.609088 0.494759 0.407662 -1.146440 0.005796 0.005787 -0.000016 0.008190 0.026126 0.029000 -0.028024 0.000284 -0.151165 -0.072963 0.021633 0.051330 19.880824 20.643804 -1.805766 -0.223249 20.643999 0.223417 18.354669 2.805246 5 Co 0.000000 9.013864 0.000000 1.069526 93.527505 0.17414995E+04 0.53917054E+05 16.751130 13.645552 0.521780 2.066403 0.995083 43.383700 113.256697 0.493416 0.400950 -1.154127 -0.000006 -0.024708 -0.000053 0.024708 0.000495 -0.036752 0.000358 -0.006000 -0.167582 -0.070080 0.030920 0.039161 20.220275 17.129332 0.000036 0.433002 20.079869 -0.000058 23.451624 2.838591 6 Co 0.000000 2.300136 12.621450 1.069535 93.470605 0.17402147E+04 0.53871228E+05 16.750593 13.645317 0.520699 2.066085 0.995092 43.367732 113.235375 0.493124 0.401232 -1.153841 0.000015 0.024696 -0.000004 0.024696 0.000099 0.038144 -0.000316 -0.007934 -0.166350 -0.070833 0.031693 0.039140 20.219515 17.128725 -0.000086 -0.433282 20.078646 -0.000130 23.451176 2.837281 7 Co 2.300136 0.000000 18.932175 1.070219 93.611644 0.17434206E+04 0.53983650E+05 16.749053 13.643743 0.524042 2.067156 0.995063 43.405467 113.267806 0.494026 0.400402 -1.154688 0.024785 0.000014 0.000019 0.024785 0.000286 0.000202 -0.037192 0.008787 -0.154589 -0.067156 0.030154 0.037002 20.217734 20.076630 -0.000095 0.000132 17.127862 0.434192 23.448709 2.842169 8 Co 9.013864 0.000000 6.310725 1.069833 93.596865 0.17430811E+04 0.53972608E+05 16.750470 13.644866 0.523469 2.066937 0.995068 43.402525 113.273929 0.493853 0.400546 -1.154540 -0.024743 -0.000015 0.000074 0.024743 0.000713 -0.000747 0.036214 0.005791 -0.161626 -0.068117 0.029824 0.038292 20.219518 20.078885 -0.000010 -0.000028 17.128935 -0.433353 23.450734 2.840846 9 H 0.675446 0.859864 0.989522 0.315351 0.515389 0.31906094E+01 0.25865139E+02 1.230743 1.179199 -1.297813 2.371488 0.998975 2.838962 8.186129 0.462310 1.634301 -0.641789 -0.025265 0.000415 0.018428 0.031274 0.004337 -0.003045 0.017295 0.014543 0.000025 -0.022255 0.008192 0.014063 1.261982 1.574291 -0.014287 -0.192581 1.039490 0.028428 1.172165 -0.000154 10 H 8.419879 10.397566 20.474516 0.105537 0.974399 0.68282993E+01 0.65199475E+02 1.688380 1.575170 -1.025807 2.383248 0.997164 3.678266 10.555522 0.470762 1.362616 -0.689686 0.023591 0.008211 -0.024103 0.034712 0.000157 -0.000260 -0.008103 0.010938 0.019186 -0.012198 0.002260 0.009938 1.753773 2.086362 0.128871 -0.456119 1.362729 -0.119944 1.812229 0.000028 11 H 6.226094 10.563882 19.861114 0.114474 1.042274 0.73609182E+01 0.70704237E+02 1.686901 1.576594 -0.981799 2.411951 0.998191 3.448419 9.517955 0.503563 1.266307 -0.711513 -0.009488 0.010295 -0.035252 0.037930 -0.000801 -0.002630 -0.008000 0.011169 0.032084 -0.013752 0.000042 0.013710 1.729757 1.642585 -0.069717 0.217687 1.349819 -0.307012 2.196866 0.000137 12 H 5.066409 9.378175 23.501140 0.116715 1.059557 0.74762100E+01 0.71678467E+02 1.676380 1.568017 -0.859529 2.471497 0.999220 3.309053 8.955275 0.518021 1.233250 -0.720358 -0.027423 -0.013234 0.026221 0.040183 0.002790 -0.004331 -0.009282 0.016162 0.023796 -0.015748 0.001614 0.014134 1.726925 2.091478 0.067464 -0.412635 1.333258 -0.086158 1.756038 0.000063 13 H 3.528837 -0.001131 23.882308 0.310270 0.541782 0.33017656E+01 0.26560255E+02 1.197067 1.141237 -1.057103 2.476825 0.999982 2.622587 7.142768 0.514734 1.479234 -0.668790 0.016909 -0.008297 -0.020418 0.027778 0.010832 -0.009295 0.005443 0.012872 -0.033311 -0.019101 -0.000125 0.019226 1.225023 1.215665 -0.147815 -0.220018 1.091970 0.232809 1.367434 0.000024 14 H 7.265851 9.080616 24.081727 0.118523 1.092947 0.80333255E+01 0.78406696E+02 1.713147 1.628389 -0.915016 2.447749 0.998846 3.345016 9.130108 0.506986 1.237806 -0.719782 0.008826 -0.019526 0.034074 0.040252 0.002125 -0.001893 -0.013047 0.011617 0.030414 -0.017190 0.000378 0.016812 1.738792 1.638119 -0.073306 0.221076 1.439923 -0.253592 2.138335 0.000052 15 H 4.506366 1.281876 0.413984 0.092125 1.074053 0.77051597E+01 0.73629888E+02 1.622149 1.532956 -0.619829 2.562412 0.999978 3.299999 8.605723 0.560434 1.143692 -0.742068 0.027483 -0.009569 0.016549 0.033478 -0.004019 0.008845 0.007372 0.003918 0.001453 -0.013641 0.003191 0.010450 1.672076 2.354506 -0.158792 0.289995 1.274613 -0.068329 1.387108 0.000173 16 H 3.682707 2.317107 24.788528 0.093469 1.112196 0.84899980E+01 0.82414189E+02 1.612315 1.575972 -0.654392 2.549087 0.999941 3.219972 8.230370 0.575163 1.097035 -0.756268 -0.003159 0.027687 -0.019189 0.033834 0.002518 0.000799 0.000942 -0.014710 0.016250 -0.010508 0.004178 0.006330 1.602511 1.391181 0.035269 -0.012264 1.877524 -0.389041 1.538830 -0.000037 17 H 2.338604 2.523022 1.327777 0.093774 1.118742 0.84431884E+01 0.82102826E+02 1.642443 1.590612 -0.596587 2.575200 0.999967 3.224400 8.333531 0.560533 1.123707 -0.749394 -0.010095 0.034235 0.001344 0.035718 0.000856 0.001755 0.000913 -0.004575 -0.034566 -0.011758 0.003479 0.008279 1.645750 1.393121 -0.243171 -0.066449 2.112712 0.173711 1.431417 0.000155 18 H 2.923538 1.216255 1.996713 0.090036 1.150384 0.89152487E+01 0.89256239E+02 1.768776 1.707605 -0.748414 2.504320 0.999283 3.543636 9.776739 0.498802 1.226514 -0.721869 0.008651 -0.016876 0.025909 0.032108 0.005803 0.002800 -0.004597 0.010663 0.000915 -0.010640 0.002823 0.007817 1.789016 1.548292 -0.147965 0.290162 1.539559 -0.326002 2.279196 0.000050 19 H 10.638554 10.454136 13.610972 0.315341 0.515407 0.31907495E+01 0.25866602E+02 1.230777 1.179230 -1.297895 2.371443 0.998975 2.839055 8.186493 0.462300 1.634314 -0.641787 0.025263 -0.000416 0.018430 0.031274 0.004334 0.003044 -0.017295 0.014540 0.000025 -0.022253 0.008189 0.014064 1.262018 1.574340 -0.014288 0.192592 1.039515 -0.028430 1.172199 -0.000142 20 H 2.894121 0.916434 7.853066 0.105530 0.974397 0.68282701E+01 0.65198982E+02 1.688363 1.575156 -1.025727 2.383281 0.997165 3.678243 10.555362 0.470770 1.362598 -0.689690 -0.023592 -0.008209 -0.024101 0.034711 0.000155 0.000258 0.008104 0.010945 0.019189 -0.012202 0.002263 0.009939 1.753756 2.086344 0.128866 0.456107 1.362717 0.119939 1.812206 0.000036 21 H 5.087906 0.750118 7.239664 0.114477 1.042313 0.73612718E+01 0.70708664E+02 1.686955 1.576642 -0.981929 2.411891 0.998190 3.448526 9.518399 0.503549 1.266323 -0.711509 0.009494 -0.010298 -0.035253 0.037934 -0.000807 0.002633 0.008005 0.011168 0.032091 -0.013756 0.000041 0.013715 1.729815 1.642644 -0.069720 -0.217697 1.349857 0.307026 2.196944 0.000140 22 H 6.247591 1.935825 10.879690 0.116683 1.059697 0.74774156E+01 0.71692444E+02 1.676468 1.568096 -0.859659 2.471406 0.999218 3.309310 8.955929 0.518035 1.233176 -0.720374 0.027421 0.013233 0.026212 0.040176 0.002787 0.004328 0.009283 0.016166 0.023794 -0.015750 0.001618 0.014131 1.727019 2.091605 0.067467 0.412657 1.333320 0.086164 1.756131 0.000099 23 H 7.785163 0.001131 11.260858 0.310308 0.541719 0.33012830E+01 0.26555508E+02 1.196996 1.141171 -1.057177 2.476821 0.999982 2.622413 7.142270 0.514736 1.479279 -0.668782 -0.016912 0.008298 -0.020421 0.027783 0.010833 0.009296 -0.005440 0.012867 -0.033295 -0.019097 -0.000126 0.019223 1.224950 1.215591 -0.147804 0.220001 1.091908 -0.232789 1.367350 0.000035 24 H 4.048149 2.233384 11.460277 0.118488 1.093081 0.80344700E+01 0.78419772E+02 1.713192 1.628429 -0.915217 2.447622 0.998844 3.345227 9.130457 0.507021 1.237689 -0.719807 -0.008831 0.019526 0.034065 0.040245 0.002128 0.001894 0.013046 0.011621 0.030407 -0.017191 0.000381 0.016810 1.738840 1.638169 -0.073309 -0.221090 1.439956 0.253601 2.138394 0.000106 25 H 6.807634 10.032124 13.035434 0.092126 1.074016 0.77048114E+01 0.73625478E+02 1.622091 1.532905 -0.619828 2.562419 0.999978 3.299903 8.605314 0.560454 1.143668 -0.742075 -0.027485 0.009568 0.016546 0.033478 -0.004019 -0.008844 -0.007372 0.003916 0.001452 -0.013641 0.003191 0.010449 1.672013 2.354406 -0.158778 -0.289974 1.274571 0.068321 1.387062 0.000198 26 H 7.631293 8.996893 12.167078 0.093481 1.112055 0.84885270E+01 0.82395415E+02 1.612096 1.575767 -0.654389 2.549096 0.999941 3.219749 8.229274 0.575244 1.096940 -0.756293 0.003155 -0.027689 -0.019191 0.033837 0.002521 -0.000797 -0.000941 -0.014714 0.016246 -0.010510 0.004181 0.006329 1.602293 1.391008 0.035258 0.012262 1.877243 0.388959 1.538627 0.000033 27 H 8.975396 8.790978 13.949227 0.093766 1.118743 0.84431705E+01 0.82102412E+02 1.642431 1.590599 -0.596591 2.575199 0.999967 3.224377 8.333394 0.560543 1.123691 -0.749398 0.010093 -0.034236 0.001344 0.035718 0.000858 -0.001756 -0.000913 -0.004577 -0.034571 -0.011760 0.003478 0.008282 1.645738 1.393109 -0.243168 0.066446 2.112699 -0.173709 1.431405 0.000204 28 H 8.390462 10.097745 14.618163 0.090032 1.150369 0.89150713E+01 0.89253828E+02 1.768747 1.707578 -0.748398 2.504330 0.999283 3.543581 9.776484 0.498812 1.226499 -0.721873 -0.008650 0.016875 0.025909 0.032107 0.005806 -0.002799 0.004598 0.010661 0.000911 -0.010641 0.002822 0.007819 1.788987 1.548269 -0.147962 -0.290158 1.539535 0.325996 2.279156 0.000071 29 H 10.454136 0.675446 19.921697 0.315340 0.515412 0.31907979E+01 0.25867054E+02 1.230779 1.179233 -1.297849 2.371464 0.998974 2.839059 8.186476 0.462304 1.634298 -0.641790 -0.000411 -0.025264 0.018431 0.031275 -0.004337 -0.017296 -0.003046 -0.014543 0.000019 -0.022256 0.008193 0.014064 1.262020 1.039517 0.014287 -0.028429 1.574344 -0.192591 1.172199 -0.000150 30 H 0.916434 8.419879 14.163791 0.105542 0.974381 0.68281404E+01 0.65197545E+02 1.688357 1.575150 -1.025792 2.383258 0.997165 3.678218 10.555333 0.470766 1.362613 -0.689687 -0.008208 0.023591 -0.024104 0.034712 -0.000157 0.008104 -0.000259 -0.010937 0.019188 -0.012198 0.002259 0.009939 1.753748 1.362711 -0.128868 0.119941 2.086328 -0.456108 1.812206 0.000041 31 H 0.750118 6.226094 13.550389 0.114479 1.042297 0.73610901E+01 0.70706326E+02 1.686926 1.576613 -0.981904 2.411912 0.998190 3.448445 9.518067 0.503559 1.266308 -0.711513 -0.010297 -0.009490 -0.035255 0.037935 0.000807 0.008002 -0.002635 -0.011156 0.032096 -0.013750 0.000035 0.013715 1.729785 1.349836 0.069718 0.307022 1.642605 0.217692 2.196915 0.000153 32 H 1.935825 5.066409 17.190415 0.116696 1.059638 0.74769011E+01 0.71686487E+02 1.676433 1.568063 -0.859626 2.471436 0.999219 3.309200 8.955653 0.518029 1.233209 -0.720367 0.013232 -0.027422 0.026218 0.040181 -0.002788 0.009280 -0.004331 -0.016166 0.023800 -0.015749 0.001615 0.014133 1.726983 1.333294 -0.067466 0.086162 2.091558 -0.412653 1.756095 0.000088 33 H 0.001131 3.528837 17.571583 0.310269 0.541762 0.33015978E+01 0.26558586E+02 1.197045 1.141215 -1.057107 2.476834 0.999982 2.622514 7.142542 0.514735 1.479251 -0.668787 0.008299 0.016910 -0.020416 0.027778 -0.010834 -0.005440 -0.009296 -0.012872 -0.033309 -0.019100 -0.000127 0.019227 1.225001 1.091950 0.147817 -0.232807 1.215642 -0.220019 1.367410 0.000029 34 H 2.233384 7.265851 17.771002 0.118513 1.092947 0.80333015E+01 0.78406090E+02 1.713116 1.628362 -0.915087 2.447710 0.998845 3.345016 9.129967 0.507004 1.237768 -0.719791 0.019524 0.008837 0.034070 0.040250 -0.002126 0.013044 -0.001889 -0.011628 0.030409 -0.017192 0.000385 0.016807 1.738760 1.439899 0.073305 0.253584 1.638093 0.221071 2.138287 0.000082 35 H 10.032124 4.506366 19.346159 0.092130 1.074038 0.77050460E+01 0.73628679E+02 1.622150 1.532958 -0.619833 2.562416 0.999978 3.299973 8.605705 0.560425 1.143712 -0.742064 0.009569 0.027483 0.016550 0.033479 0.004018 -0.007372 0.008844 -0.003918 0.001454 -0.013641 0.003190 0.010451 1.672076 1.274614 0.158793 0.068329 2.354507 0.289994 1.387108 0.000183 36 H 8.996893 3.682707 18.477803 0.093454 1.112207 0.84900737E+01 0.82414825E+02 1.612300 1.575958 -0.654381 2.549084 0.999941 3.219994 8.230329 0.575179 1.097007 -0.756275 -0.027685 -0.003158 -0.019189 0.033833 -0.002518 -0.000938 0.000798 0.014708 0.016252 -0.010507 0.004181 0.006326 1.602496 1.877504 -0.035268 0.389035 1.391169 -0.012266 1.538816 0.000015 37 H 8.790978 2.338604 20.259952 0.093747 1.118821 0.84439580E+01 0.82112358E+02 1.642539 1.590699 -0.596581 2.575193 0.999967 3.224529 8.334027 0.560509 1.123728 -0.749389 -0.034232 -0.010092 0.001346 0.035714 -0.000855 -0.000913 0.001754 0.004573 -0.034564 -0.011757 0.003479 0.008278 1.645847 2.112854 0.243191 -0.173730 1.393193 -0.066455 1.431494 0.000169 38 H 10.097745 2.923538 20.928888 0.090052 1.150342 0.89148792E+01 0.89251918E+02 1.768761 1.707591 -0.748432 2.504322 0.999283 3.543580 9.776659 0.498793 1.226546 -0.721862 0.016879 0.008651 0.025912 0.032112 -0.005804 0.004597 0.002800 -0.010661 0.000915 -0.010640 0.002823 0.007817 1.789000 1.539550 0.147965 0.326000 1.548280 0.290158 2.279168 0.000050 39 H 0.859864 10.638554 7.300247 0.315365 0.515357 0.31903603E+01 0.25862630E+02 1.230696 1.179158 -1.297772 2.371524 0.998975 2.838852 8.185750 0.462315 1.634313 -0.641788 0.000410 0.025267 0.018431 0.031278 -0.004339 0.017293 0.003046 -0.014545 0.000024 -0.022254 0.008193 0.014061 1.261933 1.039455 0.014286 0.028426 1.574223 0.192568 1.172121 -0.000142 40 H 10.397566 2.894121 1.542341 0.105533 0.974390 0.68282170E+01 0.65198399E+02 1.688360 1.575154 -1.025751 2.383272 0.997165 3.678235 10.555360 0.470767 1.362605 -0.689688 0.008210 -0.023590 -0.024105 0.034713 -0.000155 -0.008105 0.000260 -0.010940 0.019190 -0.012201 0.002260 0.009941 1.753752 1.362716 -0.128866 -0.119940 2.086332 0.456106 1.812207 0.000023 41 H 10.563882 5.087906 0.928939 0.114472 1.042309 0.73612375E+01 0.70708551E+02 1.686986 1.576666 -0.981965 2.411884 0.998190 3.448531 9.518559 0.503530 1.266367 -0.711500 0.010302 0.009496 -0.035252 0.037934 0.000810 -0.008006 0.002635 -0.011161 0.032090 -0.013754 0.000039 0.013715 1.729849 1.349878 0.069723 -0.307038 1.642669 -0.217705 2.196998 0.000120 42 H 9.378175 6.247591 4.568965 0.116690 1.059676 0.74772408E+01 0.71690537E+02 1.676467 1.568094 -0.859696 2.471394 0.999218 3.309277 8.955902 0.518026 1.233202 -0.720368 -0.013234 0.027422 0.026213 0.040177 -0.002789 -0.009280 0.004332 -0.016159 0.023799 -0.015746 0.001612 0.014134 1.727017 1.333318 -0.067468 -0.086164 2.091602 0.412660 1.756130 0.000075 43 H -0.001131 7.785163 4.950133 0.310282 0.541743 0.33014555E+01 0.26557149E+02 1.197016 1.141189 -1.057144 2.476823 0.999982 2.622457 7.142342 0.514741 1.479248 -0.668788 -0.008297 -0.016913 -0.020417 0.027780 -0.010834 0.005438 0.009297 -0.012873 -0.033306 -0.019099 -0.000129 0.019228 1.224970 1.091925 0.147809 0.232795 1.215612 0.220008 1.367372 0.000025 44 H 9.080616 4.048149 5.149552 0.118491 1.093034 0.80340871E+01 0.78415521E+02 1.713188 1.628426 -0.915095 2.447687 0.998845 3.345177 9.130451 0.507002 1.237744 -0.719796 -0.019527 -0.008829 0.034068 0.040248 -0.002125 -0.013047 0.001892 -0.011625 0.030407 -0.017193 0.000383 0.016809 1.738835 1.439953 0.073310 -0.253601 1.638164 -0.221090 2.138388 0.000075 45 H 1.281876 6.807634 6.724709 0.092124 1.074030 0.77049457E+01 0.73627205E+02 1.622117 1.532928 -0.619818 2.562420 0.999978 3.299938 8.605478 0.560444 1.143682 -0.742071 -0.009569 -0.027484 0.016547 0.033477 0.004019 0.007372 -0.008844 -0.003918 0.001453 -0.013641 0.003191 0.010450 1.672040 1.274590 0.158787 -0.068326 2.354449 -0.289984 1.387081 0.000187 46 H 2.317107 7.631293 5.856353 0.093470 1.112145 0.84894557E+01 0.82407259E+02 1.612236 1.575898 -0.654396 2.549089 0.999941 3.219881 8.229940 0.575192 1.097002 -0.756277 0.027688 0.003157 -0.019190 0.033835 -0.002519 0.000941 -0.000797 0.014712 0.016249 -0.010508 0.004180 0.006328 1.602432 1.877424 -0.035265 -0.389012 1.391117 0.012264 1.538756 -0.000002 47 H 2.523022 8.975396 7.638502 0.093762 1.118770 0.84434400E+01 0.82105894E+02 1.642475 1.590639 -0.596600 2.575194 0.999967 3.224425 8.333630 0.560526 1.123713 -0.749393 0.034236 0.010094 0.001344 0.035718 -0.000856 0.000913 -0.001756 0.004576 -0.034567 -0.011758 0.003478 0.008280 1.645783 2.112765 0.243179 0.173717 1.393144 0.066450 1.431441 0.000187 48 H 1.216255 8.390462 8.307438 0.090027 1.150383 0.89152296E+01 0.89255834E+02 1.768765 1.707594 -0.748398 2.504325 0.999283 3.543617 9.776616 0.498809 1.226501 -0.721872 -0.016875 -0.008651 0.025909 0.032107 -0.005804 -0.004598 -0.002799 -0.010663 0.000915 -0.010641 0.002823 0.007818 1.789004 1.539552 0.147965 -0.326002 1.548282 -0.290160 2.279179 0.000066 49 H 10.638554 0.859864 24.253378 0.315356 0.515375 0.31905001E+01 0.25864058E+02 1.230726 1.179184 -1.297834 2.371486 0.998975 2.838925 8.186020 0.462309 1.634315 -0.641787 0.025265 0.000412 -0.018428 0.031275 -0.004338 -0.003044 -0.017293 0.014542 0.000026 -0.022252 0.008191 0.014061 1.261965 1.574267 0.014286 -0.192576 1.039477 -0.028427 1.172149 -0.000152 50 H 2.894121 10.397566 4.768384 0.105526 0.974404 0.68283327E+01 0.65199771E+02 1.688376 1.575167 -1.025750 2.383270 0.997165 3.678265 10.555463 0.470766 1.362604 -0.689689 -0.023589 0.008210 0.024105 0.034712 -0.000156 -0.000260 0.008105 0.010939 0.019190 -0.012200 0.002260 0.009941 1.753768 2.086354 -0.128869 -0.456115 1.362726 0.119943 1.812225 0.000032 51 H 5.087906 10.563882 5.381786 0.114481 1.042267 0.73608505E+01 0.70703594E+02 1.686910 1.576600 -0.981874 2.411925 0.998190 3.448416 9.518022 0.503554 1.266329 -0.711509 0.009495 0.010299 0.035252 0.037934 0.000807 -0.002632 0.008004 0.011167 0.032082 -0.013754 0.000042 0.013712 1.729768 1.642592 0.069718 0.217691 1.349825 0.307017 2.196886 0.000141 52 H 6.247591 9.378175 1.741760 0.116684 1.059669 0.74771843E+01 0.71689953E+02 1.676471 1.568098 -0.859656 2.471415 0.999218 3.309271 8.955921 0.518020 1.233217 -0.720365 0.027422 -0.013234 -0.026214 0.040178 -0.002789 -0.004331 0.009281 0.016160 0.023797 -0.015746 0.001613 0.014133 1.727021 2.091609 -0.067467 -0.412663 1.333321 0.086165 1.756135 0.000062 53 H 7.785163 -0.001131 1.360592 0.310272 0.541778 0.33017324E+01 0.26559952E+02 1.197067 1.141236 -1.057132 2.476813 0.999982 2.622587 7.142790 0.514731 1.479245 -0.668788 -0.016912 -0.008295 0.020415 0.027778 -0.010833 -0.009297 -0.005440 0.012872 -0.033315 -0.019101 -0.000127 0.019228 1.225022 1.215664 0.147816 -0.220019 1.091969 -0.232810 1.367434 0.000023 54 H 4.048149 9.080616 1.161173 0.118486 1.093067 0.80343973E+01 0.78419398E+02 1.713231 1.628464 -0.915126 2.447670 0.998845 3.345234 9.130691 0.506993 1.237754 -0.719793 -0.008826 -0.019527 -0.034068 0.040248 -0.002125 -0.001894 0.013047 0.011622 0.030410 -0.017192 0.000381 0.016811 1.738880 1.638204 0.073312 0.221097 1.439985 0.253611 2.138449 0.000054 55 H 6.807634 1.281876 24.828916 0.092118 1.074064 0.77052676E+01 0.73631224E+02 1.622166 1.532971 -0.619804 2.562420 0.999978 3.300024 8.605824 0.560429 1.143698 -0.742067 -0.027483 -0.009569 -0.016544 0.033475 0.004020 0.008843 -0.007371 0.003917 0.001452 -0.013640 0.003192 0.010448 1.672093 2.354536 0.158794 0.289998 1.274623 0.068329 1.387120 0.000172 56 H 7.631293 2.317107 0.454372 0.093468 1.112159 0.84896384E+01 0.82409770E+02 1.612279 1.575938 -0.654398 2.549092 0.999941 3.219906 8.230137 0.575170 1.097034 -0.756269 0.003158 0.027688 0.019191 0.033836 -0.002518 0.000797 -0.000941 -0.014710 0.016249 -0.010508 0.004179 0.006328 1.602475 1.391152 -0.035266 -0.012264 1.877476 0.389028 1.538796 -0.000037 57 H 8.975396 2.523022 23.915123 0.093760 1.118786 0.84436379E+01 0.82108540E+02 1.642512 1.590675 -0.596600 2.575194 0.999967 3.224469 8.333860 0.560509 1.123736 -0.749386 0.010096 0.034235 -0.001341 0.035718 -0.000855 0.001755 -0.000911 -0.004574 -0.034564 -0.011757 0.003479 0.008278 1.645820 1.393174 0.243188 -0.066453 2.112815 -0.173722 1.431472 0.000153 58 H 8.390462 1.216255 23.246187 0.090020 1.150430 0.89157135E+01 0.89262147E+02 1.768830 1.707654 -0.748393 2.504318 0.999283 3.543739 9.777125 0.498792 1.226521 -0.721867 -0.008649 -0.016874 -0.025906 0.032104 -0.005803 0.002798 0.004599 0.010662 0.000915 -0.010640 0.002824 0.007816 1.789071 1.548335 0.147972 0.290176 1.539604 0.326018 2.279274 0.000050 59 H 0.675446 10.454136 11.631928 0.315337 0.515423 0.31908722E+01 0.25867747E+02 1.230782 1.179236 -1.297790 2.371481 0.998975 2.839072 8.186465 0.462310 1.634268 -0.641794 -0.025262 -0.000416 -0.018432 0.031274 -0.004333 0.003045 0.017297 0.014544 0.000033 -0.022255 0.008190 0.014065 1.262023 1.574346 0.014287 0.192591 1.039520 0.028430 1.172204 -0.000140 60 H 8.419879 0.916434 17.389834 0.105537 0.974388 0.68281973E+01 0.65198214E+02 1.688363 1.575156 -1.025809 2.383248 0.997165 3.678231 10.555375 0.470765 1.362612 -0.689687 0.023594 -0.008207 0.024102 0.034712 -0.000157 0.000260 -0.008103 0.010940 0.019184 -0.012199 0.002261 0.009938 1.753755 2.086341 -0.128867 0.456111 1.362716 -0.119941 1.812210 0.000030 61 H 6.226094 0.750118 18.003236 0.114473 1.042272 0.73608990E+01 0.70704021E+02 1.686900 1.576594 -0.981765 2.411967 0.998191 3.448416 9.517951 0.503562 1.266310 -0.711513 -0.009487 -0.010293 0.035254 0.037931 0.000802 0.002630 -0.008000 0.011170 0.032083 -0.013752 0.000042 0.013709 1.729756 1.642585 0.069717 -0.217686 1.349819 -0.307012 2.196866 0.000136 62 H 5.066409 1.935825 14.363210 0.116710 1.059556 0.74761503E+01 0.71677202E+02 1.676323 1.567966 -0.859542 2.471487 0.999219 3.309005 8.954878 0.518056 1.233181 -0.720374 -0.027424 0.013234 -0.026222 0.040185 -0.002788 0.004333 -0.009282 0.016162 0.023793 -0.015748 0.001613 0.014134 1.726864 2.091395 -0.067462 0.412615 1.333218 -0.086154 1.755980 0.000100 63 H 3.528837 0.001131 13.982042 0.310276 0.541759 0.33015780E+01 0.26558327E+02 1.197028 1.141201 -1.057090 2.476839 0.999982 2.622496 7.142427 0.514746 1.479223 -0.668792 0.016910 0.008300 0.020417 0.027779 -0.010834 0.009297 0.005442 0.012869 -0.033307 -0.019102 -0.000125 0.019226 1.224982 1.215623 0.147808 0.220008 1.091935 0.232798 1.367389 0.000032 64 H 7.265851 2.233384 13.782623 0.118521 1.092943 0.80331821E+01 0.78404039E+02 1.713053 1.628303 -0.915094 2.447706 0.998845 3.344947 9.129501 0.507039 1.237697 -0.719807 0.008831 0.019527 -0.034070 0.040250 -0.002128 0.001894 -0.013045 0.011615 0.030406 -0.017188 0.000378 0.016810 1.738695 1.638023 0.073299 -0.221057 1.439851 -0.253573 2.138211 0.000108 65 H 4.506366 10.032124 12.207466 0.092124 1.074046 0.77050777E+01 0.73628676E+02 1.622119 1.532931 -0.619836 2.562410 0.999978 3.299964 8.605518 0.560450 1.143666 -0.742075 0.027483 0.009570 -0.016550 0.033478 0.004018 -0.008844 0.007372 0.003917 0.001452 -0.013641 0.003190 0.010450 1.672043 2.354454 0.158783 -0.289984 1.274591 -0.068324 1.387085 0.000196 66 H 3.682707 8.996893 13.075822 0.093454 1.112110 0.84890464E+01 0.82401647E+02 1.612143 1.575810 -0.654372 2.549091 0.999942 3.219849 8.229566 0.575240 1.096934 -0.756294 -0.003158 -0.027687 0.019188 0.033834 -0.002520 -0.000799 0.000940 -0.014714 0.016246 -0.010509 0.004181 0.006329 1.602339 1.391044 -0.035260 0.012262 1.877301 -0.388976 1.538671 0.000036 67 H 2.338604 8.790978 11.293673 0.093758 1.118767 0.84434017E+01 0.82105202E+02 1.642451 1.590618 -0.596577 2.575198 0.999967 3.224427 8.333544 0.560541 1.123687 -0.749399 -0.010094 -0.034234 -0.001345 0.035716 -0.000857 -0.001755 0.000913 -0.004576 -0.034569 -0.011759 0.003478 0.008281 1.645758 1.393125 0.243172 0.066448 2.112727 0.173713 1.431422 0.000200 68 H 2.923538 10.097745 10.624737 0.090048 1.150340 0.89148107E+01 0.89250719E+02 1.768731 1.707562 -0.748411 2.504330 0.999283 3.543541 9.776401 0.498809 1.226513 -0.721869 0.008651 0.016878 -0.025911 0.032110 -0.005805 -0.002799 -0.004597 0.010663 0.000913 -0.010641 0.002822 0.007819 1.788970 1.548256 0.147961 -0.290154 1.539523 -0.325992 2.279131 0.000068 69 H 0.859864 0.675446 5.321203 0.315343 0.515401 0.31907105E+01 0.25866173E+02 1.230764 1.179219 -1.297824 2.371477 0.998975 2.839012 8.186316 0.462305 1.634303 -0.641789 0.000416 -0.025265 -0.018428 0.031274 0.004337 -0.017296 0.003045 -0.014542 0.000021 -0.022256 0.008192 0.014064 1.262004 1.039505 -0.014288 -0.028429 1.574323 0.192588 1.172184 -0.000148 70 H 10.397566 8.419879 11.079109 0.105531 0.974397 0.68282794E+01 0.65199165E+02 1.688371 1.575163 -1.025748 2.383273 0.997164 3.678255 10.555442 0.470765 1.362608 -0.689688 0.008212 0.023591 0.024102 0.034711 0.000157 0.008103 0.000258 -0.010942 0.019188 -0.012200 0.002262 0.009938 1.753764 1.362722 0.128869 0.119943 2.086349 0.456112 1.812220 0.000041 71 H 10.563882 6.226094 11.692511 0.114469 1.042336 0.73614342E+01 0.70710410E+02 1.686960 1.576643 -0.981931 2.411890 0.998190 3.448531 9.518336 0.503558 1.266298 -0.711515 0.010300 -0.009490 0.035252 0.037932 -0.000807 0.008003 0.002635 -0.011158 0.032096 -0.013752 0.000035 0.013716 1.729821 1.349860 -0.069720 0.307031 1.642642 -0.217698 2.196961 0.000153 72 H 9.378175 5.066409 8.052485 0.116703 1.059608 0.74766318E+01 0.71683201E+02 1.676395 1.568031 -0.859560 2.471470 0.999219 3.309141 8.955425 0.518036 1.233202 -0.720369 -0.013233 -0.027423 -0.026216 0.040180 0.002788 0.009281 0.004329 -0.016166 0.023792 -0.015748 0.001618 0.014131 1.726941 1.333269 0.067464 0.086159 2.091500 0.412637 1.756054 0.000086 73 H -0.001131 3.528837 7.671317 0.310281 0.541747 0.33015033E+01 0.26557728E+02 1.197042 1.141212 -1.057156 2.476823 0.999982 2.622496 7.142561 0.514724 1.479287 -0.668781 -0.008298 0.016910 0.020422 0.027782 0.010832 -0.005443 0.009294 -0.012870 -0.033300 -0.019099 -0.000125 0.019223 1.224997 1.091947 -0.147814 -0.232804 1.215638 0.220016 1.367405 0.000030 74 H 9.080616 7.265851 7.471898 0.118509 1.092945 0.80332627E+01 0.78405447E+02 1.713099 1.628346 -0.915009 2.447743 0.998846 3.345002 9.129849 0.507013 1.237749 -0.719795 -0.019526 0.008830 -0.034073 0.040251 0.002125 0.013046 0.001891 -0.011621 0.030412 -0.017192 0.000381 0.016810 1.738742 1.439886 -0.073304 0.253582 1.638073 -0.221069 2.138267 0.000080 75 H 1.281876 4.506366 5.896741 0.092127 1.074024 0.77048927E+01 0.73626640E+02 1.622117 1.532928 -0.619834 2.562416 0.999978 3.299928 8.605475 0.560440 1.143690 -0.742069 -0.009568 0.027485 -0.016550 0.033479 -0.004019 -0.007372 -0.008845 -0.003919 0.001454 -0.013642 0.003190 0.010451 1.672041 1.274590 -0.158786 0.068326 2.354451 -0.289985 1.387082 0.000181 76 H 2.317107 3.682707 6.765097 0.093467 1.112143 0.84894271E+01 0.82406868E+02 1.612231 1.575892 -0.654398 2.549088 0.999941 3.219878 8.229913 0.575195 1.096998 -0.756278 0.027689 -0.003157 0.019190 0.033836 0.002520 -0.000940 -0.000798 0.014712 0.016249 -0.010509 0.004181 0.006328 1.602427 1.877419 0.035265 0.389011 1.391113 0.012264 1.538750 0.000010 77 H 2.523022 2.338604 4.982948 0.093767 1.118731 0.84430671E+01 0.82101350E+02 1.642436 1.590604 -0.596590 2.575203 0.999967 3.224366 8.333427 0.560533 1.123712 -0.749393 0.034237 -0.010093 -0.001345 0.035719 0.000856 -0.000914 -0.001756 0.004576 -0.034569 -0.011759 0.003479 0.008280 1.645744 2.112708 -0.243169 -0.173710 1.393114 0.066448 1.431410 0.000169 78 H 1.216255 2.923538 4.314012 0.090036 1.150361 0.89150261E+01 0.89253492E+02 1.768760 1.707589 -0.748419 2.504324 0.999283 3.543585 9.776584 0.498802 1.226523 -0.721867 -0.016875 0.008653 -0.025912 0.032110 0.005804 0.004597 -0.002801 -0.010663 0.000916 -0.010641 0.002823 0.007818 1.788999 1.539546 -0.147963 0.325998 1.548279 -0.290160 2.279171 0.000050 79 H 10.454136 10.638554 17.942653 0.315363 0.515367 0.31904550E+01 0.25863663E+02 1.230726 1.179185 -1.297876 2.371472 0.998975 2.838929 8.186089 0.462303 1.634339 -0.641783 -0.000410 0.025267 -0.018432 0.031279 0.004338 0.017294 -0.003047 -0.014543 0.000014 -0.022255 0.008194 0.014061 1.261964 1.039476 -0.014286 0.028427 1.574267 -0.192577 1.172150 -0.000149 80 H 0.916434 2.894121 23.700559 0.105549 0.974379 0.68281202E+01 0.65197277E+02 1.688349 1.575144 -1.025765 2.383269 0.997165 3.678209 10.555287 0.470768 1.362607 -0.689688 -0.008209 -0.023591 0.024104 0.034712 0.000155 -0.008105 -0.000260 -0.010939 0.019190 -0.012200 0.002260 0.009940 1.753741 1.362709 0.128865 -0.119939 2.086319 -0.456102 1.812194 0.000025 81 H 0.750118 5.087906 24.313961 0.114490 1.042292 0.73610996E+01 0.70706877E+02 1.686963 1.576647 -0.981964 2.411887 0.998190 3.448500 9.518442 0.503535 1.266361 -0.711501 -0.010300 0.009495 0.035254 0.037935 -0.000810 -0.008005 -0.002635 -0.011160 0.032095 -0.013754 0.000038 0.013716 1.729825 1.349864 -0.069720 -0.307030 1.642650 0.217698 2.196960 0.000120 82 H 1.935825 6.247591 20.673935 0.116692 1.059711 0.74775887E+01 0.71695024E+02 1.676532 1.568152 -0.859714 2.471381 0.999218 3.309385 8.956396 0.518003 1.233236 -0.720360 0.013232 0.027420 -0.026213 0.040176 0.002788 -0.009281 -0.004330 -0.016165 0.023804 -0.015749 0.001615 0.014134 1.727086 1.333365 0.067469 -0.086168 2.091699 -0.412676 1.756195 0.000077 83 H 0.001131 7.785163 20.292767 0.310302 0.541722 0.33012904E+01 0.26555500E+02 1.196986 1.141161 -1.057153 2.476827 0.999982 2.622388 7.142121 0.514747 1.479250 -0.668787 0.008298 -0.016911 0.020417 0.027779 0.010834 0.005437 -0.009295 -0.012873 -0.033302 -0.019097 -0.000130 0.019227 1.224939 1.091900 -0.147806 0.232788 1.215582 -0.220001 1.367335 0.000027 84 H 2.233384 4.048149 20.093348 0.118497 1.093063 0.80344172E+01 0.78420060E+02 1.713264 1.628496 -0.915185 2.447646 0.998844 3.345266 9.130965 0.506971 1.237800 -0.719783 0.019522 -0.008836 -0.034067 0.040246 0.002127 -0.013045 -0.001891 -0.011634 0.030410 -0.017195 0.000388 0.016807 1.738914 1.440011 -0.073315 -0.253614 1.638248 0.221105 2.138484 0.000074 85 H 10.032124 6.807634 18.518191 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0.032814 0.047112 10.844858 9.833734 -1.878318 4.470606 7.880660 -3.471372 14.820180 0.029942 197 O 1.099721 10.566145 24.266000 -0.625678 49.793563 0.76571049E+03 0.20204001E+05 10.925494 8.729219 -0.421074 1.884929 0.996131 30.362176 84.914380 0.622036 0.373179 -1.122696 0.019580 0.015217 0.003360 0.025024 -0.000865 0.033953 -0.000030 -0.001160 -0.070528 -0.044296 0.012309 0.031987 12.778429 12.179764 5.038464 2.196126 12.533189 3.006741 13.622335 0.040536 198 O 0.967347 1.010340 9.466087 -0.577498 43.653466 0.66154127E+03 0.16778402E+05 9.944345 8.063699 0.009182 2.041569 0.995694 28.729434 78.006744 0.655193 0.368590 -1.129557 0.013893 0.009780 0.024456 0.029779 0.033297 0.039666 -0.014782 -0.062618 -0.035063 -0.070348 0.018692 0.051656 11.630472 16.241815 2.777955 4.164238 7.599653 1.898159 11.049948 0.032665 199 O 8.193599 1.075961 9.473660 -0.579432 43.583029 0.61428130E+03 0.15271615E+05 9.893682 7.716422 0.128558 2.083322 0.996863 28.271698 75.642497 0.677786 0.363493 -1.135137 -0.020251 0.009370 -0.028589 0.036266 0.011879 0.046565 -0.017263 -0.089653 -0.037106 -0.076989 0.021582 0.055408 11.872507 18.286968 -0.644942 4.894712 6.196966 -0.607709 11.133587 0.033675 200 O 7.538518 1.002420 7.328014 -0.551299 39.811375 0.53792543E+03 0.12944470E+05 9.317432 7.191281 0.271843 2.131072 0.997979 27.796339 73.309361 0.706029 0.360514 -1.136806 -0.007225 0.017281 0.016441 0.024923 0.031226 -0.023033 0.001278 -0.114442 0.099546 -0.086079 0.035962 0.050117 11.208675 11.387735 -1.270094 -5.319156 5.944787 1.819185 16.293502 0.041198 201 O 1.535310 2.279771 11.233090 -0.573129 39.222431 0.58214638E+03 0.14326580E+05 9.275231 7.548651 0.161992 2.086888 0.997121 28.610380 76.982726 0.678044 0.367061 -1.128656 0.007976 0.007027 -0.026688 0.028727 -0.028027 0.003117 -0.004676 -0.111552 0.105123 -0.079975 0.032784 0.047192 10.844860 9.833775 -1.878243 -4.470622 7.880570 3.471276 14.820235 0.029728 202 O 10.214279 0.747855 11.644550 -0.625579 49.790942 0.76566470E+03 0.20202583E+05 10.925372 8.729167 -0.422400 1.884559 0.996118 30.360990 84.911886 0.622013 0.373197 -1.122678 -0.019663 -0.015166 0.003388 0.025062 -0.000867 -0.033936 -0.000002 -0.001177 -0.070451 -0.044268 0.012306 0.031962 12.778249 12.179564 5.038229 -2.196016 12.532796 -3.006770 13.622386 0.040632 203 O 1.010340 10.346653 15.776812 -0.577540 43.655735 0.66159097E+03 0.16780131E+05 9.945153 8.064329 0.007949 2.041206 0.995687 28.729765 78.011069 0.655122 0.368619 -1.129524 0.009728 -0.013898 0.024484 0.029786 -0.033327 -0.014685 -0.039674 0.062480 -0.035274 -0.070302 0.018623 0.051679 11.631433 7.600275 -2.778202 1.898448 16.242895 -4.164531 11.051129 0.032651 204 O 1.075961 3.120401 15.784385 -0.579322 43.574721 0.61413900E+03 0.15267216E+05 9.892643 7.715694 0.127305 2.083007 0.996856 28.268033 75.630935 0.677795 0.363509 -1.135123 0.009416 0.020285 -0.028572 0.036283 -0.011899 -0.017193 -0.046625 0.089610 -0.037193 -0.077027 0.021661 0.055366 11.871165 6.196388 0.644903 -0.607682 18.284771 -4.894218 11.132337 0.033756 205 O 1.002420 3.775482 13.638739 -0.551033 39.792892 0.53764290E+03 0.12935997E+05 9.314966 7.189645 0.270085 2.130687 0.997967 27.788261 73.283765 0.706070 0.360539 -1.136783 0.017268 0.007301 0.016465 0.024952 -0.031228 0.001329 0.023031 0.114221 0.099499 -0.085982 0.035970 0.050012 11.205416 5.943359 1.269569 1.818533 11.384020 5.317143 16.288868 0.041327 206 O 2.279771 9.778690 17.543815 -0.573289 39.239851 0.58243990E+03 0.14335691E+05 9.277951 7.550634 0.162642 2.086928 0.997138 28.617476 77.008307 0.677941 0.367068 -1.128644 0.007036 -0.007873 -0.026500 0.028526 0.028045 -0.004667 -0.003045 0.111470 0.105168 -0.079952 0.032807 0.047146 10.848275 7.882697 1.878858 3.472415 9.837025 4.472413 14.825102 0.029466 207 O 0.747855 1.099721 17.955275 -0.625919 49.812660 0.76608422E+03 0.20216199E+05 10.927634 8.730862 -0.419578 1.885219 0.996155 30.370221 84.940015 0.622034 0.373138 -1.122735 -0.015279 0.019753 0.003314 0.025191 0.000902 0.000049 0.033995 0.001168 -0.070338 -0.044297 0.012279 0.032019 12.781012 12.535350 -5.039404 -3.007343 12.182136 2.196443 13.625551 0.040584 208 O 10.303660 0.967347 3.155362 -0.577443 43.648000 0.66145519E+03 0.16775702E+05 9.943721 8.063286 0.008464 2.041405 0.995686 28.727153 77.999795 0.655195 0.368600 -1.129547 -0.009762 0.013908 0.024426 0.029755 -0.033349 0.014810 0.039683 0.062601 -0.035085 -0.070393 0.018702 0.051692 11.629636 7.599288 -2.777751 -1.898118 16.240243 4.163831 11.049377 0.032627 209 O 10.238039 8.193599 3.162935 -0.579406 43.573738 0.61412942E+03 0.15266892E+05 9.892445 7.715563 0.127763 2.083165 0.996852 28.267770 75.629578 0.677811 0.363502 -1.135131 -0.009419 -0.020265 -0.028596 0.036293 -0.011957 0.017301 0.046597 0.089604 -0.037064 -0.077031 0.021633 0.055397 11.870886 6.196274 0.644828 0.607633 18.284111 4.894161 11.132273 0.033621 210 O 10.311580 7.538518 1.017289 -0.551285 39.806213 0.53784533E+03 0.12942110E+05 9.316929 7.190955 0.271026 2.130873 0.997974 27.793400 73.301300 0.706011 0.360535 -1.136785 -0.017205 -0.007263 0.016474 0.024903 -0.031263 -0.001368 -0.023056 0.114338 0.099532 -0.086065 0.036014 0.050051 11.208000 5.944526 1.270003 -1.819107 11.386928 -5.318735 16.292546 0.041169 211 O 9.034229 1.535310 4.922365 -0.572995 39.229824 0.58225848E+03 0.14330144E+05 9.276669 7.549679 0.160819 2.086477 0.997125 28.612389 76.992323 0.677952 0.367090 -1.128624 -0.007098 0.007927 -0.026649 0.028695 0.028008 0.004672 0.003038 0.111472 0.105120 -0.079928 0.032790 0.047138 10.846695 7.881726 1.878638 -3.471935 9.835498 -4.471645 14.822860 0.029945 212 O 10.566145 10.214279 5.333825 -0.625765 49.800999 0.76585853E+03 0.20208853E+05 10.926382 8.729920 -0.420840 1.884943 0.996134 30.365333 84.924769 0.622028 0.373167 -1.122707 0.015194 -0.019677 0.003390 0.025091 0.000944 -0.000021 -0.033996 0.001134 -0.070581 -0.044342 0.012301 0.032041 12.779482 12.534093 -5.038865 3.006970 12.180788 -2.196139 13.623565 0.040528 213 O 0.967347 10.303660 3.155362 -0.577352 43.644926 0.66139456E+03 0.16773792E+05 9.943330 8.062988 0.008244 2.041366 0.995683 28.725731 77.995253 0.655198 0.368606 -1.129541 0.013903 -0.009724 -0.024445 0.029756 -0.033350 -0.039680 -0.014749 -0.062580 -0.035046 -0.070364 0.018679 0.051685 11.629154 16.239632 -2.777647 -4.163713 7.599003 1.898009 11.048826 0.032663 214 O 8.193599 10.238039 3.147790 -0.579355 43.572210 0.61410989E+03 0.15266315E+05 9.892346 7.715534 0.127510 2.083107 0.996851 28.267081 75.627993 0.677799 0.363511 -1.135122 -0.020262 -0.009462 0.028595 0.036301 -0.011944 -0.046614 -0.017192 -0.089536 -0.036995 -0.077002 0.021698 0.055304 11.870715 18.283754 0.644815 -4.893946 6.196240 -0.607634 11.132150 0.033615 215 O 7.538518 10.311580 5.293436 -0.551226 39.807619 0.53786518E+03 0.12942639E+05 9.316819 7.190866 0.272095 2.131176 0.997979 27.794940 73.304238 0.706052 0.360512 -1.136808 -0.007260 -0.017302 -0.016427 0.024938 -0.031199 0.022983 0.001250 -0.114317 0.099682 -0.086013 0.035964 0.050049 11.207858 11.386768 1.269990 5.318696 5.944463 1.819075 16.292341 0.041304 216 O 1.535310 9.034229 1.388359 -0.572914 39.221185 0.58211354E+03 0.14325622E+05 9.275229 7.548635 0.160792 2.086546 0.997118 28.609113 76.979837 0.678016 0.367080 -1.128637 0.007978 -0.007088 0.026725 0.028776 0.028004 -0.003072 -0.004660 -0.111521 0.105108 -0.079948 0.032794 0.047153 10.844864 9.833758 1.878319 4.470652 7.880629 3.471357 14.820206 0.029979 217 O 10.214279 10.566145 0.976900 -0.625637 49.790258 0.76565002E+03 0.20202006E+05 10.925073 8.728914 -0.421357 1.884873 0.996125 30.360840 84.909795 0.622043 0.373183 -1.122694 -0.019590 0.015208 -0.003395 0.025031 0.000917 0.033974 0.000034 -0.001146 -0.070614 -0.044330 0.012313 0.032017 12.777903 12.179339 -5.038262 2.196028 12.532687 -3.006656 13.621682 0.040502 218 O 10.346653 1.010340 15.776812 -0.577453 43.650923 0.66149715E+03 0.16777117E+05 9.944353 8.063735 0.008098 2.041283 0.995687 28.727813 78.003693 0.655150 0.368617 -1.129528 -0.013900 0.009741 -0.024461 0.029773 -0.033328 0.039699 0.014749 -0.062537 -0.035166 -0.070361 0.018686 0.051675 11.630428 16.241527 -2.777968 4.164237 7.599694 -1.898210 11.050064 0.032654 219 O 3.120401 1.075961 15.769240 -0.579348 43.575907 0.61416910E+03 0.15268179E+05 9.892915 7.715942 0.127641 2.083116 0.996859 28.268561 75.633320 0.677775 0.363514 -1.135117 0.020253 0.009412 0.028527 0.036229 -0.011913 0.046626 0.017226 -0.089541 -0.037158 -0.077017 0.021672 0.055345 11.871446 18.285098 0.644913 4.894185 6.196568 0.607693 11.132671 0.033595 220 O 3.775482 1.002420 17.914886 -0.551019 39.802589 0.53778913E+03 0.12940322E+05 9.315982 7.190326 0.271463 2.131015 0.997976 27.793326 73.298061 0.706084 0.360509 -1.136813 0.007307 0.017408 -0.016366 0.024986 -0.031118 -0.022920 -0.001191 -0.114136 0.099800 -0.085889 0.035939 0.049950 11.206726 11.385594 1.269772 -5.317974 5.943941 -1.818730 16.290645 0.041629 221 O 9.778690 2.279771 14.009809 -0.573110 39.221993 0.58213727E+03 0.14326291E+05 9.275126 7.548571 0.162063 2.086907 0.997122 28.610297 76.982164 0.678051 0.367059 -1.128658 -0.007983 0.007034 0.026668 0.028712 0.028009 0.003119 0.004697 -0.111579 0.105089 -0.079974 0.032761 0.047213 10.844710 9.833462 1.878171 -4.470464 7.880503 -3.471276 14.820167 0.029750 222 O 1.099721 0.747855 13.598350 -0.625679 49.791959 0.76568591E+03 0.20203199E+05 10.925302 8.729103 -0.421615 1.884782 0.996124 30.361548 84.912413 0.622038 0.373181 -1.122694 0.019676 -0.015199 -0.003350 0.025087 0.000879 -0.033937 -0.000040 -0.001157 -0.070615 -0.044298 0.012321 0.031977 12.778171 12.179460 -5.038215 -2.196059 12.532707 3.006679 13.622346 0.040547 223 O 10.303660 10.346653 9.466087 -0.577420 43.651660 0.66151799E+03 0.16777666E+05 9.944117 8.063575 0.009036 2.041536 0.995693 28.728886 78.004955 0.655196 0.368591 -1.129556 -0.009716 -0.013873 -0.024467 0.029757 0.033296 -0.014703 0.039641 0.062605 -0.035156 -0.070294 0.018621 0.051673 11.630117 7.599582 2.777863 1.898199 16.241008 4.163961 11.049760 0.032724 224 O 10.238039 3.120401 9.458515 -0.579286 43.576400 0.61416800E+03 0.15268057E+05 9.892631 7.715691 0.128425 2.083319 0.996862 28.269205 75.633384 0.677822 0.363491 -1.135142 -0.009382 0.020255 0.028562 0.036250 0.011864 -0.017168 0.046601 0.089709 -0.037106 -0.077018 0.021630 0.055389 11.871117 6.196403 -0.644839 -0.607650 18.284627 4.894218 11.132322 0.033760 225 O 10.311580 3.775482 11.604161 -0.551099 39.796020 0.53769233E+03 0.12937517E+05 9.315554 7.190051 0.269710 2.130566 0.997965 27.789137 73.287634 0.706037 0.360547 -1.136774 -0.017248 0.007316 -0.016534 0.024988 0.031205 0.001350 -0.023034 0.114184 0.099484 -0.085957 0.035980 0.049977 11.206182 5.943716 -1.269712 1.818708 11.384925 -5.317598 16.289905 0.041333 226 O 9.034229 9.778690 7.699084 -0.573025 39.229401 0.58225651E+03 0.14330087E+05 9.276637 7.549683 0.160870 2.086510 0.997123 28.612251 76.991991 0.677949 0.367092 -1.128623 -0.007011 -0.007911 0.026635 0.028656 -0.028026 -0.004623 0.003035 0.111342 0.105203 -0.079892 0.032838 0.047054 10.846620 7.881719 -1.878619 3.471915 9.835465 -4.471548 14.822676 0.029883 227 O 10.566145 1.099721 7.287625 -0.625782 49.807302 0.76597400E+03 0.20212663E+05 10.927177 8.730499 -0.420357 1.885032 0.996147 30.367850 84.933424 0.622015 0.373160 -1.122712 0.015242 0.019640 -0.003343 0.025084 -0.000875 0.000007 -0.033984 0.001171 -0.070355 -0.044291 0.012286 0.032005 12.780473 12.535053 5.039243 -3.007230 12.181594 -2.196339 13.624772 0.040594 228 O 1.010340 0.967347 22.087537 -0.577567 43.653596 0.66155141E+03 0.16778787E+05 9.944584 8.063886 0.008604 2.041407 0.995689 28.729303 78.007651 0.655168 0.368601 -1.129544 0.009790 0.013880 -0.024461 0.029779 0.033326 0.014777 -0.039686 0.062539 -0.035164 -0.070359 0.018688 0.051671 11.630766 7.599863 2.778046 -1.898311 16.242018 -4.164322 11.050418 0.032597 229 O 1.075961 8.193599 22.079965 -0.579408 43.576763 0.61417279E+03 0.15268240E+05 9.892837 7.715798 0.127918 2.083179 0.996856 28.268997 75.633536 0.677806 0.363498 -1.135133 0.009388 -0.020249 0.028614 0.036289 0.011912 0.017298 -0.046589 0.089628 -0.037164 -0.077020 0.021599 0.055421 11.871464 6.196475 -0.644902 0.607659 18.285300 -4.894394 11.132616 0.033690 230 O 1.002420 7.538518 24.225611 -0.551278 39.805699 0.53783739E+03 0.12941860E+05 9.316812 7.190863 0.271100 2.130897 0.997974 27.793362 73.300826 0.706022 0.360531 -1.136789 0.017224 -0.007242 -0.016463 0.024902 0.031293 -0.001367 0.023080 0.114442 0.099456 -0.086120 0.036001 0.050119 11.207872 5.944446 -1.269977 -1.819062 11.386815 5.318693 16.292355 0.041126 231 O 2.279771 1.535310 20.320534 -0.573291 39.240821 0.58245630E+03 0.14336214E+05 9.278161 7.550788 0.162514 2.086887 0.997137 28.617615 77.009321 0.677926 0.367073 -1.128639 0.007010 0.007871 0.026515 0.028534 -0.028054 0.004680 -0.003045 0.111474 0.105182 -0.079960 0.032802 0.047159 10.848559 7.882847 -1.878960 -3.472454 9.837427 4.472654 14.825404 0.029505 232 O 0.747855 10.214279 19.909075 -0.625824 49.807824 0.76599208E+03 0.20213251E+05 10.927243 8.730585 -0.420740 1.884919 0.996141 30.368145 84.934382 0.622014 0.373159 -1.122714 -0.015237 -0.019748 -0.003337 0.025165 -0.000876 0.000003 0.033984 0.001175 -0.070248 -0.044271 0.012271 0.032000 12.780522 12.534896 5.039199 3.007256 12.181755 2.196302 13.624914 0.040671 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 24.003461 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= 119499 The rms potential error without charges in kcal/mol is= 5.72583 The rms potential error with partial charges in kcal/mol is= 0.74015 The RRMSE value at monopole order= 0.12926 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.72373 The RRMSE value at monopole order with cloud penetration is= 0.12640 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.38927 The RRMSE value at dipole order= 0.06799 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.39138 The RRMSE value at dipole order with cloud penetration= 0.06835 ****************************************************** 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.