108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.094600 0.000000 0.000000 }, { 0.000000 11.704700 0.000000 }, { 0.000000 -0.386700 14.704716 }] Mn 9.233632 8.803431 1.919260 0.753943 Mn 0.989776 8.530307 4.663012 0.981809 Mn 4.186332 8.560269 5.433098 0.993752 Mn 6.037076 8.833393 2.689346 0.977041 Mn 0.860968 2.514569 12.785456 0.725342 Mn 9.104824 2.787693 10.041704 0.976711 Mn 5.908268 2.757731 9.271618 0.896188 Mn 4.057524 2.484607 12.015370 0.973535 Mn 0.000000 5.852350 0.000000 0.997469 Mn 5.047300 -0.193350 7.352358 0.884906 Mn 0.000000 0.000000 0.000000 1.084076 Mn 5.047300 5.659000 7.352358 1.060188 H 7.470004 9.825572 5.405454 0.029334 H 0.262460 5.539907 3.958510 0.033497 H 6.167801 6.535410 0.552897 0.033947 H 2.029015 11.209075 3.446785 0.035803 H 1.625231 7.796668 13.657740 0.039764 H 7.126788 0.119112 0.322033 0.038318 H 2.422704 7.538128 1.946904 0.029221 H 5.309760 0.119093 3.393848 0.036342 H 1.120501 10.828290 6.799461 0.032815 H 7.076315 6.154625 3.905573 0.029594 H 6.672531 9.180332 8.399334 0.033427 H 2.079488 5.539888 7.030325 0.034447 H 2.624596 1.492428 9.299262 0.029595 H 9.832140 5.778093 10.746206 0.033682 H 3.926799 4.782590 14.151819 0.030852 H 8.065585 0.108925 11.257931 0.034050 H 8.469369 3.521332 1.046976 0.036587 H 2.967812 11.198888 14.382683 0.036263 H 7.671896 3.779872 12.757812 0.024418 H 4.784840 11.198907 11.310868 0.032284 H 8.974099 0.489710 7.905255 0.028503 H 3.018285 5.163375 10.799143 0.027804 H 3.422069 2.137668 6.305382 0.028762 H 8.015112 5.778113 7.674391 0.027384 C 8.208929 9.483471 4.892553 0.523482 C 0.051482 5.992825 3.132693 0.516460 C 7.145967 6.750919 0.627597 0.522912 C 1.363780 10.976331 2.732283 0.518255 C 1.037725 8.306504 14.201521 0.528664 C 7.265084 10.998946 0.848609 0.528610 C 3.161629 7.880229 2.459805 0.536160 C 5.098782 11.370875 4.219665 0.513670 C 2.098667 10.612781 6.724761 0.518721 C 6.411080 6.387369 4.620075 0.524766 C 6.085025 8.670496 7.855553 0.542259 C 2.217784 6.364754 6.503749 0.533379 C 1.885671 1.834529 9.812163 0.520012 C 10.043118 5.325175 11.572023 0.513574 C 2.948633 4.567081 14.077119 0.514688 C 8.730820 0.341669 11.972433 0.515521 C 9.056875 3.011496 0.503195 0.530812 C 2.829516 0.319054 13.856107 0.519038 C 6.932971 3.437771 12.244911 0.527546 C 4.995818 -0.052875 10.485051 0.510910 C 7.995933 0.705219 7.979955 0.514095 C 3.683520 4.930631 10.084641 0.521000 C 4.009575 2.647504 6.849163 0.536073 C 7.876816 4.953246 8.200967 0.525559 O 7.981598 9.325201 3.651622 -0.506337 O 9.286729 9.284416 5.469566 -0.500488 O -0.029779 7.254427 3.227979 -0.520919 O 10.035748 5.333775 2.098510 -0.504171 O 7.418723 7.652175 1.500175 -0.527523 O 7.962520 5.758851 14.646926 -0.483481 O 0.741953 9.881583 2.932856 -0.515544 O 1.210242 0.029035 1.775594 -0.496294 O 0.295267 8.017900 0.304682 -0.513749 O 1.036211 9.525190 14.086089 -0.506232 O 8.457660 10.564297 0.935220 -0.512896 O 6.258551 10.496375 1.368274 -0.497966 O 2.934298 8.038499 3.700736 -0.554931 O 4.239429 8.079284 1.882792 -0.502252 O 5.017521 10.109273 4.124379 -0.557709 O 4.988448 0.325225 5.253848 -0.469289 O 2.371423 9.711525 5.852183 -0.563550 O 2.915220 11.218149 7.410148 -0.457932 O 5.789253 7.482117 4.419502 -0.558075 O 6.257542 5.629965 5.576764 -0.494634 O 5.342567 9.345800 7.047676 -0.543500 O 6.083511 7.451810 7.970985 -0.493952 O 3.410360 6.799403 6.417138 -0.543744 O 1.211251 6.867325 5.984084 -0.500541 O 2.113002 1.992799 11.053094 -0.508934 O 0.807871 2.033584 9.235150 -0.505773 O 0.029779 4.063573 11.476737 -0.512317 O 0.058852 5.984225 12.606206 -0.509203 O 2.675877 3.665825 13.204541 -0.514581 O 2.132080 5.559149 0.057790 -0.494949 O 9.352647 1.436417 11.771860 -0.504549 O 8.884358 11.288965 12.929122 -0.502159 O 9.799333 3.300100 14.400034 -0.514469 O 9.058389 1.792810 0.618627 -0.505627 O 1.636940 0.753703 13.769496 -0.504166 O 3.836049 0.821625 13.336442 -0.499287 O 7.160302 3.279501 11.003980 -0.550243 O 5.855171 3.238716 12.821924 -0.510082 O 5.077079 1.208727 10.580337 -0.550873 O 5.106152 10.992775 9.450868 -0.477969 O 7.723177 1.606475 8.852533 -0.552365 O 7.179380 0.099851 7.294568 -0.467336 O 4.305347 3.835883 10.285214 -0.547662 O 3.837058 5.688035 9.127952 -0.503396 O 4.752033 1.972200 7.657040 -0.534589 O 4.011089 3.866190 6.733731 -0.499354 O 6.684240 4.518597 8.287578 -0.537866 O 8.883349 4.450675 8.720632 -0.504364 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Mn 9.233632 8.803431 1.919260 0.753943 118.841667 0.28830920E+04 0.10313757E+06 20.643564 18.275540 0.306488 1.838993 0.999495 61.858750 184.382335 0.394125 0.434423 -1.110519 -0.016377 0.005292 0.013391 0.021807 -0.041442 -0.058089 0.044629 -0.111129 0.478561 -0.154916 -0.028640 0.183556 22.797971 25.112931 -0.709520 -0.661078 21.187133 -0.358478 22.093849 1.834530 2 Mn 0.989776 8.530307 4.663012 0.981809 132.026763 0.29933424E+04 0.10746169E+06 21.841258 18.537125 0.147605 1.838417 0.999362 54.306115 159.093994 0.396323 0.430487 -1.119567 -0.011621 -0.004976 0.010236 0.016266 0.023125 -0.013397 0.003296 0.019015 0.078257 -0.039669 0.007765 0.031903 25.171197 31.141060 -0.472986 6.524999 19.580034 -0.088136 24.792497 4.735807 3 Mn 4.186332 8.560269 5.433098 0.993752 104.054858 0.24344032E+04 0.83665159E+05 19.355964 17.166718 0.155532 1.836641 0.999688 54.650275 160.821432 0.392591 0.453956 -1.095950 -0.008878 -0.003241 -0.007281 0.011931 0.000007 -0.014730 0.004356 0.015974 0.022832 -0.013821 -0.007229 0.021049 21.360568 23.495216 0.674163 0.605190 19.860055 -0.305338 20.726433 4.751579 4 Mn 6.037076 8.833393 2.689346 0.977041 132.423445 0.30042087E+04 0.10795927E+06 21.890411 18.574768 0.148137 1.836560 0.999451 54.486759 159.749778 0.395757 0.430673 -1.119345 -0.008719 0.004780 -0.015449 0.018372 -0.028828 0.013461 0.001061 0.006030 0.073156 -0.042642 0.011089 0.031553 25.233295 31.293322 0.470700 -6.570627 19.608533 -0.099109 24.798031 4.731861 5 Mn 0.860968 2.514569 12.785456 0.725342 107.640131 0.25630191E+04 0.90120620E+05 20.584791 18.243328 0.200944 1.810008 0.999755 58.385283 179.539528 0.357722 0.486954 -1.066208 0.006275 -0.006932 -0.006407 0.011334 0.079916 -0.043072 -0.038766 -0.150984 0.106691 -0.131506 0.007257 0.124249 22.730968 25.052958 -0.692852 -0.666509 21.136025 -0.356008 22.003921 0.549298 6 Mn 9.104824 2.787693 10.041704 0.976711 132.170106 0.29986887E+04 0.10771848E+06 21.873376 18.565242 0.150324 1.838396 0.999348 54.396724 159.488774 0.395591 0.431024 -1.119044 0.008256 0.006978 -0.014745 0.018283 0.023288 -0.010114 -0.000305 0.028280 0.060121 -0.037656 0.009754 0.027902 25.208596 31.232119 -0.510203 6.476837 19.626921 -0.102027 24.766749 4.737974 7 Mn 5.908268 2.757731 9.271618 0.896188 104.781547 0.24612067E+04 0.85097262E+05 19.701410 17.463799 0.091410 1.809052 0.999813 55.736892 166.288217 0.381222 0.464687 -1.085995 0.009849 0.003560 0.009993 0.014475 0.004325 -0.011004 0.002521 0.018035 0.028271 -0.015888 -0.002291 0.018179 21.749694 23.922124 0.681952 0.618486 20.242666 -0.313355 21.084293 4.875189 8 Mn 4.057524 2.484607 12.015370 0.973535 132.369026 0.30052509E+04 0.10801180E+06 21.894148 18.583259 0.152069 1.837925 0.999403 54.478626 159.764678 0.395477 0.430918 -1.119127 0.012059 -0.006076 0.011763 0.017908 -0.023847 0.010305 -0.002027 0.018039 0.068715 -0.037249 0.007985 0.029264 25.233862 31.319104 0.514051 -6.508769 19.629497 -0.122803 24.752985 4.737497 9 Mn 0.000000 5.852350 0.000000 0.997469 116.747444 0.26640434E+04 0.93239667E+05 20.490312 17.733642 0.153498 1.843054 0.999462 53.840949 157.643908 0.395331 0.442676 -1.107650 0.000862 -0.000072 -0.001838 0.002031 0.014715 0.041508 -0.020049 -0.008613 -0.019523 -0.055120 0.016926 0.038194 23.168073 19.926445 -1.030255 -1.318319 27.716550 6.089302 21.861223 -4.652465 10 Mn 5.047300 -0.193350 7.352358 0.884906 125.521592 0.29215325E+04 0.10452054E+06 21.262866 18.385460 0.179624 1.830791 0.999484 57.011575 168.153657 0.394590 0.433880 -1.114468 0.002295 0.001550 0.003106 0.004161 -0.069036 -0.057708 -0.018398 -0.005334 -0.101509 -0.099751 0.007007 0.092745 24.068995 20.595956 1.062070 1.381238 29.010208 6.503089 22.600821 -2.996092 11 Mn 0.000000 0.000000 0.000000 1.084076 134.553728 0.30301908E+04 0.10861298E+06 21.627212 18.308173 0.206558 1.867065 0.999386 52.689016 151.916184 0.411949 0.414812 -1.135249 -0.001938 0.002835 -0.004398 0.005580 0.017672 -0.015124 0.050563 0.028984 0.019605 -0.064726 0.018308 0.046419 24.863826 21.831227 0.241468 -0.679785 29.397937 -8.258363 23.362315 4.829583 12 Mn 5.047300 5.659000 7.352358 1.060188 137.694830 0.31204767E+04 0.11254844E+06 21.804952 18.459848 0.214548 1.865574 0.999316 53.405955 153.906176 0.414688 0.409512 -1.140167 -0.001736 -0.002152 0.001775 0.003286 -0.035681 0.034340 0.043263 0.041278 -0.007057 -0.079175 0.032327 0.046848 25.063381 22.085202 -0.317494 0.741746 29.514881 -8.343472 23.590060 4.459811 13 H 7.470004 9.825572 5.405454 0.029334 1.323742 0.95609832E+01 0.98932852E+02 2.031398 1.829245 -1.392029 2.188932 0.992565 4.244178 12.523417 0.451020 1.312419 -0.698824 -0.047420 0.025845 0.032576 0.063070 -0.007299 -0.004791 -0.003981 0.004654 -0.001145 -0.010960 0.002740 0.008220 2.154753 2.600132 -0.409416 -0.669181 1.733601 0.340454 2.130526 0.006823 14 H 0.262460 5.539907 3.958510 0.033497 1.425436 0.10714398E+02 0.11036233E+03 1.902736 1.769010 -0.921915 2.403001 0.998497 3.601663 9.518363 0.542911 1.095278 -0.755712 0.017045 -0.032852 0.052640 0.064349 -0.005294 0.000361 -0.007945 -0.013121 -0.003570 -0.008993 -0.004147 0.013141 1.945969 1.559840 -0.079549 0.270257 1.761269 -0.420387 2.516796 0.002612 15 H 6.167801 6.535410 0.552897 0.033947 1.546902 0.11711479E+02 0.12400214E+03 2.040895 1.868138 -1.069757 2.323867 0.996821 3.879707 10.577038 0.517668 1.117474 -0.747953 -0.064489 -0.013535 -0.006503 0.066214 0.006152 0.001533 0.001441 0.005061 -0.004297 -0.005964 -0.001870 0.007834 2.113950 3.022327 0.255192 0.112215 1.665430 0.166650 1.654094 0.003460 16 H 2.029015 11.209075 3.446785 0.035803 1.515157 0.11517548E+02 0.12198281E+03 2.054857 1.885436 -0.897876 2.405447 0.997776 3.870505 10.708064 0.499658 1.157430 -0.738118 0.044661 0.017400 0.045432 0.066041 0.006135 0.006786 0.002826 -0.000662 -0.005679 -0.008025 -0.002782 0.010807 2.137531 2.299074 0.191598 0.784570 1.665297 0.136686 2.448222 0.008772 17 H 1.625231 7.796668 13.657740 0.039764 1.452776 0.10869966E+02 0.11296158E+03 1.967644 1.813295 -0.979755 2.387144 0.997762 3.654083 9.867884 0.519593 1.134332 -0.745191 0.042505 -0.029452 -0.041936 0.066579 -0.003055 -0.017320 -0.000204 0.009260 0.002922 -0.015319 -0.004811 0.020130 2.029700 1.934260 -0.406406 -0.388330 2.212328 0.461542 1.942511 0.007404 18 H 7.126788 0.119112 0.322033 0.038318 1.594521 0.12039160E+02 0.12912915E+03 2.129635 1.930146 -1.203987 2.272176 0.995073 3.982788 11.145463 0.492110 1.160421 -0.736487 -0.017527 0.056707 -0.035325 0.069070 -0.009406 0.001391 -0.009681 -0.007667 -0.013245 -0.012024 -0.004235 0.016259 2.233823 1.805270 -0.042571 0.029369 2.718854 -0.824775 2.177347 0.005984 19 H 2.422704 7.538128 1.946904 0.029221 1.316017 0.94940638E+01 0.98054252E+02 2.022500 1.822084 -1.383597 2.193311 0.992572 4.233070 12.473069 0.452247 1.311342 -0.699066 -0.049035 -0.025122 -0.031865 0.063648 0.007068 0.004518 -0.004060 0.005038 -0.001797 -0.010707 0.002618 0.008089 2.144916 2.587403 0.406533 0.664543 1.726622 0.337751 2.120725 0.003824 20 H 5.309760 0.119093 3.393848 0.036342 1.375505 0.10252414E+02 0.10431748E+03 1.849607 1.724069 -0.888532 2.421270 0.998816 3.530924 9.237049 0.553683 1.087212 -0.758045 0.016805 0.032339 -0.053600 0.064817 0.004717 0.000202 -0.008510 -0.013686 -0.004938 -0.009290 -0.004234 0.013524 1.889759 1.521555 0.076339 -0.257981 1.713640 -0.403045 2.434083 0.010283 21 H 1.120501 10.828290 6.799461 0.032815 1.555414 0.11789801E+02 0.12504286E+03 2.048647 1.874548 -1.081887 2.318238 0.996778 3.889849 10.614566 0.516697 1.117681 -0.747899 -0.064472 0.012707 0.004976 0.065901 -0.005318 -0.001120 0.000429 0.004307 -0.002794 -0.005289 -0.001101 0.006390 2.122408 3.036086 -0.257754 -0.113830 1.671442 0.167940 1.659694 0.009863 22 H 7.076315 6.154625 3.905573 0.029594 1.515190 0.11515528E+02 0.12206573E+03 2.066097 1.894217 -0.881308 2.416389 0.997773 3.867518 10.735848 0.494526 1.168441 -0.735712 0.044862 -0.015791 -0.046968 0.066843 -0.004516 -0.006682 0.002393 0.000728 -0.004322 -0.007168 -0.002241 0.009409 2.150237 2.313613 -0.193931 -0.793197 1.672786 0.138451 2.464312 0.004774 23 H 6.672531 9.180332 8.399334 0.033427 1.444049 0.10787874E+02 0.11195779E+03 1.968817 1.813917 -0.957834 2.400690 0.997977 3.631701 9.818482 0.516009 1.143748 -0.743244 0.042337 0.031249 0.042435 0.067599 0.003438 0.016541 -0.000159 0.008341 0.003823 -0.014794 -0.004432 0.019226 2.031075 1.935966 0.408267 0.390261 2.213187 0.462939 1.944071 0.011124 24 H 2.079488 5.539888 7.030325 0.034447 1.587203 0.11973662E+02 0.12835725E+03 2.133187 1.932767 -1.186650 2.282439 0.995162 3.974232 11.148456 0.488371 1.169939 -0.734380 -0.017434 -0.057301 0.035840 0.069798 0.009075 -0.001603 -0.009639 -0.007656 -0.011847 -0.011611 -0.004347 0.015958 2.237967 1.807907 0.042967 -0.029439 2.724008 -0.827878 2.181985 0.003130 25 H 2.624596 1.492428 9.299262 0.029595 1.328122 0.96016871E+01 0.99460073E+02 2.035494 1.832685 -1.393391 2.187640 0.992511 4.253637 12.558213 0.450760 1.311775 -0.698907 0.047342 -0.025638 -0.032281 0.062775 -0.007008 -0.004655 -0.003330 0.004450 -0.001913 -0.010188 0.002047 0.008141 2.159348 2.607637 -0.410858 -0.670410 1.736786 0.340868 2.133620 0.006530 26 H 9.832140 5.778093 10.746206 0.033682 1.434390 0.10804492E+02 0.11159393E+03 1.916506 1.781016 -0.939664 2.396341 0.998346 3.610907 9.575513 0.538651 1.100937 -0.754262 -0.016246 0.033499 -0.052673 0.064503 -0.004274 0.000526 -0.008730 -0.014232 -0.004531 -0.008653 -0.005211 0.013864 1.960345 1.570070 -0.080198 0.273353 1.773409 -0.424261 2.537558 0.002801 27 H 3.926799 4.782590 14.151819 0.030852 1.569384 0.11917237E+02 0.12669581E+03 2.057609 1.881982 -1.097560 2.309251 0.996632 3.908752 10.668176 0.516931 1.114516 -0.748659 0.063995 0.013340 0.006279 0.065672 0.006017 0.001569 0.001205 0.005209 -0.002828 -0.006090 -0.001400 0.007490 2.132060 3.052755 0.257872 0.113116 1.677343 0.168830 1.666082 0.004910 28 H 8.065585 0.108925 11.257931 0.034050 1.537608 0.11730840E+02 0.12490620E+03 2.081665 1.907776 -0.988560 2.365331 0.996930 3.902528 10.851902 0.494418 1.163475 -0.736608 -0.045370 -0.016931 -0.045473 0.066430 0.005713 0.007171 0.003077 0.000246 -0.005300 -0.007951 -0.002987 0.010938 2.166676 2.331350 0.195293 0.801265 1.684524 0.138814 2.484153 0.007666 29 H 8.469369 3.521332 1.046976 0.036587 1.477444 0.11095828E+02 0.11589879E+03 1.989227 1.831430 -0.993359 2.379145 0.997579 3.685296 9.976383 0.517291 1.133580 -0.745343 -0.042691 0.029180 0.041093 0.066050 -0.003040 -0.017274 0.000068 0.009467 0.003236 -0.015120 -0.005067 0.020187 2.052804 1.955012 -0.413480 -0.394959 2.239490 0.469732 1.963911 0.008212 30 H 2.967812 11.198888 14.382683 0.036263 1.596122 0.12052067E+02 0.12924191E+03 2.127508 1.928328 -1.209812 2.268428 0.995087 3.982288 11.125986 0.493666 1.156995 -0.737376 0.018714 -0.056498 0.034534 0.068810 -0.009731 0.001686 -0.009569 -0.007219 -0.013813 -0.011999 -0.004490 0.016490 2.231579 1.803744 -0.041584 0.028589 2.715734 -0.823659 2.175260 0.008304 31 H 7.671896 3.779872 12.757812 0.024418 1.348852 0.97792635E+01 0.10176254E+03 2.054656 1.847941 -1.401262 2.180830 0.992242 4.301775 12.728455 0.449493 1.309487 -0.699226 0.048422 0.024947 0.030890 0.062620 0.007284 0.004612 -0.003748 0.005003 -0.003017 -0.010651 0.002113 0.008538 2.181056 2.634699 0.416844 0.680613 1.752169 0.346365 2.156302 0.005943 32 H 4.784840 11.198907 11.310868 0.032284 1.426262 0.10722167E+02 0.11036551E+03 1.895334 1.763325 -0.933361 2.396057 0.998470 3.604216 9.494551 0.547195 1.087460 -0.757730 -0.017350 -0.030554 0.053064 0.063642 0.005225 -0.000390 -0.007713 -0.011854 -0.003415 -0.008623 -0.003891 0.012514 1.937699 1.554942 0.079145 -0.268151 1.755181 -0.417699 2.502975 0.009706 33 H 8.974099 0.489710 7.905255 0.028503 1.596657 0.12171457E+02 0.13009417E+03 2.080043 1.900857 -1.108230 2.300984 0.996649 3.951000 10.815430 0.514758 1.113237 -0.748810 0.063724 -0.012100 -0.003398 0.064951 -0.005330 -0.000367 0.000257 0.004406 -0.004742 -0.004977 -0.001605 0.006582 2.155984 3.090414 -0.262880 -0.115917 1.694629 0.172367 1.682908 0.009450 34 H 3.018285 5.163375 10.799143 0.027804 1.540216 0.11746672E+02 0.12509823E+03 2.083967 1.909240 -0.911364 2.399683 0.997538 3.905116 10.854809 0.494233 1.163691 -0.736684 -0.044463 0.014631 0.046907 0.066267 -0.004108 -0.006886 0.002296 0.001320 -0.003635 -0.007107 -0.002210 0.009317 2.169514 2.335331 -0.196466 -0.803488 1.686094 0.139786 2.487115 0.006122 35 H 3.422069 2.137668 6.305382 0.028762 1.469069 0.11012870E+02 0.11480536E+03 1.984083 1.826858 -0.970403 2.390611 0.997791 3.668338 9.917494 0.517016 1.136423 -0.744949 -0.041358 -0.031155 -0.041398 0.066294 0.003681 0.015778 0.000303 0.007121 0.004828 -0.014177 -0.004157 0.018334 2.047214 1.951025 0.412776 0.394930 2.231502 0.467979 1.959115 0.012171 36 H 8.015112 5.778113 7.674391 0.027384 1.629039 0.12350639E+02 0.13333479E+03 2.161538 1.955889 -1.200836 2.269285 0.995089 4.035616 11.334581 0.488452 1.161529 -0.736222 0.016616 0.056121 -0.034410 0.067895 0.008516 -0.001197 -0.009286 -0.007781 -0.011496 -0.011247 -0.003941 0.015187 2.269145 1.830819 0.043030 -0.029277 2.764617 -0.844988 2.211999 0.004017 37 C 8.208929 9.483471 4.892553 0.523482 19.903296 0.22367951E+03 0.45185435E+04 6.686307 5.233692 0.244683 2.140499 0.999562 22.406371 62.594934 0.660256 0.459221 -1.023593 0.050403 -0.017474 -0.046048 0.070471 0.043907 -0.028933 -0.035406 -0.178552 -0.176037 -0.088534 -0.048967 0.137500 7.410344 9.630020 -1.161685 0.420155 4.206591 0.971320 8.394422 0.023271 38 C 0.051482 5.992825 3.132693 0.516460 19.593792 0.21481879E+03 0.42806316E+04 6.489123 5.065379 0.431335 2.197674 0.999895 22.197205 60.875203 0.686258 0.447902 -1.033677 -0.007779 0.041978 -0.053087 0.068124 0.004902 -0.030786 -0.024827 0.173945 -0.180381 -0.085313 -0.037376 0.122689 7.179334 4.066236 0.129145 0.884917 8.593095 1.804645 8.878673 0.001343 39 C 7.145967 6.750919 0.627597 0.522912 20.928554 0.21899102E+03 0.43720175E+04 6.735069 5.072251 0.555400 2.237033 0.999615 22.083808 60.045785 0.696376 0.440561 -1.040993 0.065800 0.040420 0.006948 0.077535 0.004014 0.021776 -0.102763 -0.084215 0.082573 -0.086122 -0.045421 0.131543 7.651996 8.340519 -0.767198 -1.191083 7.282781 3.674206 7.332688 -0.001768 40 C 1.363780 10.976331 2.732283 0.518255 20.286187 0.22120298E+03 0.44274909E+04 6.595756 5.099832 0.579129 2.245595 0.999693 22.135946 60.273646 0.694045 0.440912 -1.040738 -0.051419 -0.023561 -0.043968 0.071639 -0.062114 -0.064184 0.065250 0.070832 -0.085511 -0.090386 -0.044092 0.134477 7.361288 5.808131 1.056163 1.726516 7.899824 -2.706525 8.375910 0.014196 41 C 1.037725 8.306504 14.201521 0.528664 19.934467 0.21536988E+03 0.43065208E+04 6.650677 5.122878 0.277754 2.149807 0.999795 22.275632 61.764059 0.670332 0.456956 -1.025615 -0.052052 0.026448 0.033359 0.067244 0.006345 0.075267 0.011192 0.140395 0.110484 -0.089603 -0.031053 0.120656 7.458024 5.298337 0.124672 -1.579330 11.386874 -0.533332 5.688862 0.002472 42 C 7.265084 10.998946 0.848609 0.528610 20.785501 0.22404717E+03 0.45143971E+04 6.801194 5.197241 0.248280 2.136179 0.999804 22.344901 61.741250 0.672370 0.452103 -1.030655 0.018579 -0.065145 0.034663 0.076096 0.000761 0.038555 0.092645 -0.077456 0.211663 -0.093133 -0.047232 0.140365 7.626477 9.720384 0.585227 -1.658827 7.127151 -2.727668 6.031895 0.017716 43 C 3.161629 7.880229 2.459805 0.536160 19.865622 0.22324997E+03 0.45100736E+04 6.691938 5.239406 0.205256 2.127509 0.999469 22.404667 62.699348 0.657521 0.461109 -1.022005 0.047565 0.018139 0.048817 0.070531 -0.046434 0.025937 -0.037819 -0.177700 -0.180759 -0.085636 -0.054012 0.139648 7.416118 9.646171 1.161445 -0.425891 4.210427 0.968225 8.391755 0.026190 44 C 5.098782 11.370875 4.219665 0.513670 19.531597 0.21452737E+03 0.42703139E+04 6.471567 5.062923 0.428952 2.197191 0.999884 22.097702 60.428773 0.686717 0.448075 -1.034318 -0.005732 -0.042899 0.049793 0.065973 -0.007297 0.033147 -0.020852 0.177302 -0.183978 -0.082619 -0.043230 0.125849 7.154506 4.059181 -0.133291 -0.874810 8.568043 1.819444 8.836295 0.030813 45 C 2.098667 10.612781 6.724761 0.518721 20.870185 0.21826184E+03 0.43524432E+04 6.716660 5.059531 0.562073 2.238706 0.999546 22.031455 59.806760 0.698356 0.439819 -1.041763 0.063736 -0.039770 -0.011056 0.075935 -0.000737 -0.020025 -0.105471 -0.089687 0.089763 -0.084576 -0.051751 0.136326 7.630339 8.327694 0.766619 1.190130 7.255015 3.657147 7.308309 0.028677 46 C 6.411080 6.387369 4.620075 0.524766 19.977528 0.21709670E+03 0.43258475E+04 6.541204 5.058975 0.581618 2.250206 0.999635 21.897176 59.528243 0.695321 0.442082 -1.039843 -0.050526 0.023740 0.040206 0.068796 0.067187 0.068622 0.063147 0.069537 -0.086287 -0.088132 -0.051926 0.140058 7.300408 5.766017 -1.044261 -1.719818 7.818014 -2.673657 8.317193 0.018564 47 C 6.085025 8.670496 7.855553 0.542259 19.552281 0.21045919E+03 0.41833117E+04 6.574283 5.069489 0.289024 2.159516 0.999805 21.944022 60.624731 0.672918 0.457922 -1.025274 -0.052287 -0.021073 -0.032436 0.065039 -0.009891 -0.082354 0.007645 0.136929 0.113137 -0.088070 -0.038882 0.126952 7.368342 5.242250 -0.113306 1.561497 11.237964 -0.520870 5.624811 0.022895 48 C 2.217784 6.364754 6.503749 0.533379 20.605726 0.22175612E+03 0.44572458E+04 6.767669 5.172957 0.252759 2.139571 0.999818 22.218376 61.337621 0.673413 0.452516 -1.030310 0.021547 0.063763 -0.033396 0.075135 -0.001843 -0.037785 0.094375 -0.073723 0.213147 -0.091681 -0.049964 0.141644 7.588759 9.665713 -0.582577 1.651912 7.091101 -2.714259 6.009464 0.021791 49 C 1.885671 1.834529 9.812163 0.520012 20.014042 0.22512342E+03 0.45549847E+04 6.706125 5.246425 0.238115 2.135720 0.999593 22.507598 62.925774 0.660241 0.458498 -1.024007 -0.050207 0.017915 0.045810 0.070287 0.043382 -0.029086 -0.033838 -0.175380 -0.178232 -0.088032 -0.047622 0.135654 7.434251 9.672716 -1.166226 0.427433 4.217617 0.972507 8.412419 0.021482 50 C 10.043118 5.325175 11.572023 0.513574 19.620091 0.21506320E+03 0.42877988E+04 6.502334 5.072711 0.424094 2.194820 0.999892 22.209622 60.975661 0.684688 0.448689 -1.032964 0.008779 -0.039817 0.052172 0.066215 0.007653 -0.028821 -0.025128 0.171861 -0.177700 -0.084262 -0.036680 0.120942 7.195862 4.073942 0.129675 0.887862 8.613264 1.810673 8.900381 0.005049 51 C 2.948633 4.567081 14.077119 0.514688 20.974791 0.21949977E+03 0.43827418E+04 6.730572 5.067502 0.567716 2.238489 0.999475 22.116495 60.050096 0.699212 0.438718 -1.042554 -0.065530 -0.037159 -0.006247 0.075591 0.004272 0.021702 -0.102589 -0.079493 0.082946 -0.086288 -0.043934 0.130222 7.647227 8.349711 -0.766837 -1.190678 7.271582 3.666317 7.320387 0.009077 52 C 8.730820 0.341669 11.972433 0.515521 20.259421 0.22066804E+03 0.44141043E+04 6.589552 5.091152 0.595940 2.251045 0.999597 22.107210 60.176824 0.695151 0.440478 -1.040996 0.049503 0.023165 0.045881 0.071360 -0.061996 -0.060549 0.065147 0.072125 -0.083050 -0.090164 -0.041705 0.131869 7.357108 5.807672 1.056351 1.733821 7.889101 -2.700454 8.374551 0.019925 53 C 9.056875 3.011496 0.503195 0.530812 19.898719 0.21466127E+03 0.42874749E+04 6.636333 5.109320 0.288577 2.153631 0.999818 22.223782 61.522374 0.672441 0.456041 -1.026450 0.049083 -0.027516 -0.037636 0.067696 0.005013 0.074391 0.014161 0.138313 0.113430 -0.089743 -0.029789 0.119532 7.443522 5.289191 0.117691 -1.580018 11.361834 -0.526506 5.679542 0.009392 54 C 2.829516 0.319054 13.856107 0.519038 20.888200 0.22530610E+03 0.45423490E+04 6.797155 5.192489 0.267032 2.139464 0.999832 22.414360 61.782765 0.677000 0.448755 -1.033431 -0.017157 0.063559 -0.035762 0.074920 -0.000297 0.038743 0.088447 -0.077904 0.204742 -0.092162 -0.043162 0.135323 7.624174 9.723918 0.587963 -1.662416 7.121016 -2.724778 6.027587 0.017970 55 C 6.932971 3.437771 12.244911 0.527546 20.062099 0.22562577E+03 0.45713395E+04 6.728577 5.260123 0.205831 2.123370 0.999544 22.603611 63.402068 0.657381 0.459869 -1.022427 -0.050302 -0.018506 -0.047405 0.071554 -0.044175 0.029303 -0.036062 -0.174535 -0.181829 -0.088251 -0.048827 0.137078 7.461071 9.708495 1.174720 -0.418684 4.233736 0.978918 8.440982 0.025663 56 C 4.995818 -0.052875 10.485051 0.510910 19.660759 0.21587747E+03 0.43057480E+04 6.500100 5.077451 0.417349 2.190855 0.999898 22.230380 60.935943 0.685724 0.447832 -1.034022 0.007448 0.040436 -0.052868 0.066974 -0.005248 0.030683 -0.021613 0.180173 -0.177061 -0.083060 -0.042077 0.125137 7.188755 4.073273 -0.129913 -0.883840 8.606280 1.814498 8.886713 0.030615 57 C 7.995933 0.705219 7.979955 0.514095 21.050429 0.22028564E+03 0.44041881E+04 6.752639 5.080677 0.544781 2.229761 0.999547 22.184560 60.355875 0.697169 0.439429 -1.041701 -0.066169 0.037387 0.009240 0.076560 -0.001886 -0.019009 -0.105725 -0.084329 0.079751 -0.085498 -0.048727 0.134226 7.673583 8.383091 0.768619 1.194389 7.293938 3.679012 7.343719 0.027605 58 C 3.683520 4.930631 10.084641 0.521000 20.113897 0.21869986E+03 0.43667809E+04 6.571093 5.077882 0.569775 2.243923 0.999637 22.008606 59.936153 0.693817 0.442128 -1.039586 0.050643 -0.021052 -0.042951 0.069661 0.067244 0.066439 0.063469 0.072555 -0.083667 -0.088674 -0.050354 0.139028 7.335471 5.796856 -1.053309 -1.731276 7.856216 -2.685378 8.353341 0.018364 59 C 4.009575 2.647504 6.849163 0.536073 19.661161 0.21173044E+03 0.42138663E+04 6.586952 5.076858 0.297290 2.159687 0.999824 22.033358 60.859953 0.674172 0.456497 -1.026330 0.050751 0.025339 0.034195 0.066235 -0.007195 -0.081083 0.011307 0.136951 0.118797 -0.089267 -0.036868 0.126135 7.382669 5.255729 -0.112201 1.569877 11.254473 -0.521502 5.637805 0.023990 60 C 7.876816 4.953246 8.200967 0.525559 20.802334 0.22402023E+03 0.45148355E+04 6.802065 5.192697 0.259510 2.138028 0.999838 22.399157 61.947929 0.673320 0.451367 -1.030820 -0.019603 -0.064075 0.036150 0.076136 -0.000604 -0.037809 0.090302 -0.080912 0.210425 -0.092873 -0.045443 0.138316 7.630582 9.713006 -0.585424 1.660367 7.136611 -2.736855 6.042129 0.020697 61 O 7.981598 9.325201 3.651622 -0.506337 37.580282 0.59357154E+03 0.14661896E+05 8.984243 7.624791 -0.120874 2.019087 0.996512 27.607009 74.139169 0.675111 0.367294 -1.129785 0.048390 0.009397 0.041669 0.064547 0.028740 0.008796 0.002151 -0.088051 0.117173 -0.072653 0.030711 0.041942 9.842762 9.220232 0.240350 0.873573 5.770385 1.453278 14.537670 0.036068 62 O 9.286729 9.284416 5.469566 -0.500488 31.511850 0.45105978E+03 0.10361496E+05 7.850292 6.507071 0.532041 2.242154 0.997833 26.208975 67.003745 0.757442 0.352021 -1.146374 -0.040650 -0.003126 -0.045850 0.061354 0.004023 0.049835 -0.044173 0.003891 -0.229747 -0.107758 0.041858 0.065900 8.696057 14.109364 -1.437857 2.074578 5.198134 0.067166 6.780672 0.059505 63 O -0.029779 7.254427 3.227979 -0.520919 40.911750 0.64957483E+03 0.16424617E+05 9.523262 8.006338 -0.278678 1.963901 0.994692 28.237796 76.932440 0.654591 0.370058 -1.126736 -0.002608 -0.051553 -0.024538 0.057155 -0.005283 -0.020091 0.014094 -0.038074 -0.200106 -0.072671 0.017135 0.055536 10.500327 7.679658 0.141671 1.237519 15.571791 1.890218 8.249533 0.045090 64 O 10.035748 5.333775 2.098510 -0.504171 33.364576 0.45801997E+03 0.10555549E+05 8.143708 6.555558 0.445969 2.207958 0.997949 26.350744 67.346445 0.755342 0.351857 -1.147180 0.014448 0.038967 0.031594 0.052205 0.017675 -0.011399 0.063242 0.102761 0.041751 -0.098141 0.047237 0.050904 9.216352 5.273690 0.721480 0.830968 9.261025 4.990398 13.114342 -0.024057 65 O 7.418723 7.652175 1.500175 -0.527523 42.037535 0.62550475E+03 0.15602186E+05 9.583323 7.732948 0.073004 2.073156 0.996538 27.931232 74.558260 0.684952 0.358501 -1.140456 0.013758 -0.036977 -0.052885 0.065980 0.003529 0.016186 0.007283 -0.091603 0.144415 -0.072119 0.019861 0.052258 10.968841 8.954573 0.539562 -0.449829 11.985058 6.102885 11.966893 0.032285 66 O 7.962520 5.758851 14.646926 -0.483481 33.765803 0.46586650E+03 0.10793056E+05 8.259124 6.662883 0.381407 2.195155 0.996960 26.206346 67.377687 0.739825 0.357350 -1.141582 -0.018587 0.045703 0.020901 0.053582 -0.055198 -0.043574 -0.037658 -0.052718 0.050267 -0.097941 0.040324 0.057617 9.338513 10.272729 -3.336434 -3.142459 8.936638 3.956019 8.806171 -0.025805 67 O 0.741953 9.881583 2.932856 -0.515544 39.094130 0.62966379E+03 0.15753452E+05 9.127606 7.800798 -0.001213 2.047043 0.997120 28.024431 75.254836 0.675520 0.362410 -1.135817 0.008628 0.051360 -0.029543 0.059875 0.005088 -0.054368 -0.001214 -0.043023 -0.170145 -0.087926 0.036202 0.051724 9.948552 8.953046 3.329139 0.311049 12.903474 -2.637594 7.989136 0.037955 68 O 1.210242 0.029035 1.775594 -0.496294 31.597449 0.42958021E+03 0.97395299E+04 7.812136 6.313014 0.431862 2.200194 0.998670 26.186081 66.309378 0.776519 0.347905 -1.150802 -0.007173 -0.034891 0.038748 0.052633 -0.065279 -0.041803 -0.034920 -0.004489 0.085290 -0.102152 0.047444 0.054708 8.835999 5.632332 -0.747272 1.657558 8.873280 -5.058957 12.002385 0.056230 69 O 0.295267 8.017900 0.304682 -0.513749 39.229888 0.63287543E+03 0.15884879E+05 9.263992 7.873713 -0.205322 1.988203 0.995477 28.018994 75.842709 0.664306 0.367343 -1.129781 0.012006 0.049415 -0.033953 0.061145 0.028961 -0.006140 -0.040343 0.039471 0.059420 -0.059760 0.007313 0.052447 10.195293 8.345801 2.049789 -2.825155 12.317721 -1.110172 9.922358 -0.032287 70 O 1.036211 9.525190 14.086089 -0.506232 34.370766 0.45989078E+03 0.10613613E+05 8.331975 6.575907 0.491299 2.224202 0.998002 26.366057 67.519126 0.752679 0.352604 -1.146124 -0.014183 -0.058180 0.003836 0.060007 0.007384 0.076847 -0.002753 -0.051653 -0.075769 -0.096677 0.038181 0.058496 9.573024 5.588486 -0.179375 -0.284618 17.550607 -1.329646 5.579981 0.046033 71 O 8.457660 10.564297 0.935220 -0.512896 38.162937 0.59168314E+03 0.14579519E+05 9.007951 7.552392 -0.142779 2.011456 0.994956 27.655946 73.780750 0.687608 0.361502 -1.136158 -0.064468 -0.004359 0.007593 0.065060 -0.025734 0.015584 0.052947 0.053475 0.029713 -0.076922 0.030771 0.046151 9.904374 13.766598 -1.523766 -0.664446 8.999597 -2.332089 6.946927 0.062159 72 O 6.258551 10.496375 1.368274 -0.497966 31.672693 0.43942640E+03 0.10012187E+05 7.830003 6.389123 0.591212 2.262803 0.998390 25.981162 65.799168 0.771677 0.348359 -1.151251 0.048658 0.003283 -0.020460 0.052886 0.067943 -0.039838 0.040078 0.013557 0.098579 -0.107430 0.050641 0.056788 8.768263 10.825026 2.762873 -3.584509 7.313202 -2.836623 8.166560 0.056037 73 O 2.934298 8.038499 3.700736 -0.554931 38.724244 0.61682331E+03 0.15376914E+05 9.137745 7.750636 -0.154486 2.001619 0.994989 28.155898 75.858377 0.672748 0.365212 -1.131863 0.026986 -0.015562 -0.055844 0.063945 -0.034984 -0.022315 0.000064 -0.097272 0.115815 -0.082930 0.034610 0.048320 10.016638 9.411352 -0.244049 -0.888211 5.857833 1.480452 14.780730 0.085717 74 O 4.239429 8.079284 1.882792 -0.502252 31.532855 0.45111135E+03 0.10360832E+05 7.841103 6.496900 0.540985 2.243028 0.997994 26.256391 67.073634 0.760038 0.350881 -1.147541 -0.040328 0.002852 0.042058 0.058338 -0.004090 -0.050139 -0.044731 0.002520 -0.230506 -0.108428 0.042240 0.066188 8.686872 14.097802 1.432645 -2.081672 5.189228 0.065473 6.773586 0.061505 75 O 5.017521 10.109273 4.124379 -0.557709 41.547735 0.66407219E+03 0.16882845E+05 9.619777 8.097655 -0.291798 1.957048 0.993497 28.513365 77.876069 0.650641 0.370284 -1.126648 0.004260 0.060456 0.012442 0.061870 0.001530 0.021758 0.013575 -0.034091 -0.208516 -0.075930 0.022158 0.053771 10.600160 7.774682 -0.150501 -1.259305 15.680899 1.911088 8.344898 0.089978 76 O 4.988448 0.325225 5.253848 -0.469289 31.965523 0.43529138E+03 0.98938024E+04 7.875689 6.358849 0.558599 2.251603 0.998459 25.884642 65.458491 0.773597 0.348344 -1.151352 0.017020 -0.032494 -0.030082 0.047439 -0.020171 0.011290 0.063368 0.101838 0.043915 -0.098653 0.047328 0.051324 8.896843 5.123342 -0.692760 -0.792034 8.945428 4.795835 12.621759 0.023946 77 O 2.371423 9.711525 5.852183 -0.563550 42.609990 0.63644537E+03 0.15953658E+05 9.704767 7.830218 -0.098793 2.021500 0.993774 28.104693 75.354895 0.676377 0.361258 -1.137588 0.002566 0.040484 0.050642 0.064886 -0.005073 -0.019057 0.012051 -0.101880 0.142021 -0.077617 0.021735 0.055882 11.109610 9.083145 -0.549527 0.456317 12.126355 6.183538 12.119331 0.094395 78 O 2.915220 11.218149 7.410148 -0.457932 32.772961 0.44897882E+03 0.10298026E+05 8.070149 6.517621 0.439077 2.218449 0.997474 25.860158 65.983235 0.752652 0.354800 -1.144539 -0.016584 -0.038831 -0.018771 0.046209 0.058510 0.044485 -0.040172 -0.053911 0.053333 -0.102518 0.041399 0.061119 9.118136 10.031449 3.256136 3.072990 8.720400 3.842975 8.602558 0.008581 79 O 5.789253 7.482117 4.419502 -0.558075 39.641261 0.64164271E+03 0.16139097E+05 9.250606 7.905984 -0.180914 1.993411 0.994081 28.210060 76.111837 0.666608 0.365300 -1.132852 0.017661 -0.054109 0.019332 0.060112 -0.005190 0.053859 0.002611 -0.047115 -0.169331 -0.087981 0.035425 0.052557 10.085139 9.082410 -3.373383 -0.327166 13.067509 -2.678341 8.105498 0.087861 80 O 6.257542 5.629965 5.576764 -0.494634 31.375813 0.42579612E+03 0.96311508E+04 7.777419 6.285145 0.448222 2.208024 0.998667 26.069358 65.908479 0.778340 0.347905 -1.150952 -0.003391 0.029263 -0.039861 0.049566 0.066715 0.043875 -0.033699 -0.002025 0.086345 -0.103887 0.045666 0.058221 8.797860 5.607332 0.743223 -1.647140 8.826495 -5.036642 11.959752 0.043643 81 O 5.342567 9.345800 7.047676 -0.543500 39.408655 0.63727553E+03 0.16012629E+05 9.270393 7.884311 -0.226265 1.984845 0.993033 28.125804 76.011317 0.666406 0.365790 -1.131714 0.024617 -0.033764 0.050169 0.065292 -0.035394 -0.007818 -0.041472 0.045955 0.066265 -0.070910 0.022942 0.047967 10.200019 8.352645 -2.036136 2.825057 12.318124 -1.090863 9.929287 0.033707 82 O 6.083511 7.451810 7.970985 -0.493952 33.712644 0.44961083E+03 0.10315015E+05 8.225894 6.502499 0.502880 2.233811 0.997983 26.077638 66.522278 0.757038 0.352659 -1.146398 -0.008070 0.052993 0.003526 0.053720 -0.009047 -0.078579 -0.002340 -0.051504 -0.069419 -0.097831 0.036729 0.061102 9.442100 5.523276 0.178033 0.276940 17.289824 -1.304557 5.513199 0.041448 83 O 3.410360 6.799403 6.417138 -0.543744 38.476074 0.59785618E+03 0.14768988E+05 9.064676 7.597328 -0.235798 1.982763 0.993332 27.774567 74.176103 0.684851 0.362040 -1.135807 -0.066222 -0.011452 -0.002283 0.067244 0.019636 -0.015765 0.051793 0.061195 0.018744 -0.075384 0.033209 0.042174 9.971884 13.857501 1.521686 0.680537 9.057301 -2.358999 7.000851 0.086096 84 O 1.211251 6.867325 5.984084 -0.500541 31.810142 0.44165942E+03 0.10077341E+05 7.860413 6.412257 0.594528 2.264017 0.998388 25.997885 65.920586 0.768922 0.349113 -1.150457 0.043386 -0.006029 0.019549 0.047967 -0.068693 0.040054 0.041276 0.014683 0.101396 -0.109104 0.051432 0.057672 8.804238 10.863421 -2.771205 3.602636 7.339429 -2.850333 8.209865 0.053957 85 O 2.113002 1.992799 11.053094 -0.508934 37.270340 0.58779502E+03 0.14478363E+05 8.921927 7.574319 -0.088517 2.030985 0.996684 27.477605 73.598223 0.679391 0.366010 -1.131196 -0.046535 -0.004753 -0.043367 0.063787 0.029241 0.013283 0.005439 -0.087744 0.116774 -0.073299 0.027027 0.046272 9.771413 9.154316 0.239322 0.887574 5.734205 1.439312 14.425716 0.050117 86 O 0.807871 2.033584 9.235150 -0.505773 32.002117 0.45901556E+03 0.10593113E+05 7.933146 6.566941 0.515815 2.232355 0.997977 26.408775 67.726559 0.753321 0.352314 -1.145846 0.040975 0.004492 0.049071 0.064087 0.002604 0.050114 -0.043184 0.003622 -0.236348 -0.108790 0.041551 0.067239 8.795760 14.296680 -1.459417 2.098347 5.247576 0.069145 6.843024 0.056829 87 O 0.029779 4.063573 11.476737 -0.512317 40.141453 0.63450467E+03 0.15949805E+05 9.416809 7.919896 -0.286952 1.966562 0.994984 27.870818 75.712185 0.657280 0.370711 -1.126231 0.005757 0.051189 0.032426 0.060868 -0.008192 -0.010634 0.008826 -0.033298 -0.187994 -0.064625 0.013654 0.050971 10.382172 7.593166 0.134664 1.210293 15.409035 1.868029 8.144315 0.046296 88 O 0.058852 5.984225 12.606206 -0.509203 33.608434 0.46168780E+03 0.10662175E+05 8.183414 6.582971 0.448644 2.207674 0.997896 26.431578 67.640943 0.753498 0.351987 -1.146981 -0.011966 -0.041189 -0.032593 0.053871 0.018596 -0.012533 0.062915 0.102498 0.050609 -0.098585 0.045846 0.052739 9.264779 5.297361 0.725010 0.835604 9.302125 5.025545 13.194852 -0.025913 89 O 2.675877 3.665825 13.204541 -0.514581 40.983561 0.60658113E+03 0.15022245E+05 9.465520 7.647034 -0.012188 2.057582 0.995712 27.425929 73.072257 0.684119 0.361517 -1.137477 -0.027700 0.036066 0.047260 0.065586 0.009206 0.022131 0.014432 -0.075151 0.130611 -0.064381 0.009660 0.054721 10.826443 8.839769 0.541235 -0.426962 11.835166 6.010356 11.804394 0.051704 90 O 2.132080 5.559149 0.057790 -0.494949 33.811249 0.46652763E+03 0.10807474E+05 8.242941 6.650418 0.418639 2.203541 0.997306 26.306784 67.536493 0.743717 0.355510 -1.143557 0.018302 -0.047500 -0.025581 0.056971 -0.055619 -0.042782 -0.039411 -0.051489 0.047085 -0.098127 0.038923 0.059204 9.318461 10.270905 -3.339217 -3.140854 8.908101 3.934741 8.776378 -0.021318 91 O 9.352647 1.436417 11.771860 -0.504549 38.151728 0.61100483E+03 0.15178728E+05 9.019737 7.712264 -0.083774 2.032291 0.996136 27.530874 73.773305 0.675406 0.365048 -1.133264 -0.003279 -0.051134 0.040067 0.065045 0.010659 -0.040737 -0.000362 -0.035794 -0.135290 -0.068177 0.022563 0.045613 9.830330 8.847552 3.298146 0.292314 12.761255 -2.598037 7.882184 0.056730 92 O 8.884358 11.288965 12.929122 -0.502159 31.818603 0.43286359E+03 0.98334296E+04 7.851004 6.340183 0.444862 2.203935 0.998631 26.249972 66.553815 0.774227 0.348244 -1.150432 0.010217 0.039813 -0.039051 0.056696 -0.065923 -0.039802 -0.035152 -0.001862 0.090548 -0.102257 0.048409 0.053849 8.884055 5.658025 -0.758313 1.676606 8.913424 -5.093867 12.080717 0.057557 93 O 9.799333 3.300100 14.400034 -0.514469 38.401206 0.61643163E+03 0.15357212E+05 9.109231 7.749087 -0.092068 2.031449 0.995113 27.654466 74.364656 0.673025 0.365298 -1.132349 -0.012672 -0.053180 0.032449 0.063574 0.033625 -0.001046 -0.036380 0.036136 0.044725 -0.059124 0.011488 0.047636 10.019157 8.224585 2.023298 -2.776806 12.076540 -1.111229 9.756345 -0.020727 94 O 9.058389 1.792810 0.618627 -0.505627 34.273692 0.45790953E+03 0.10554793E+05 8.310109 6.558826 0.491540 2.225312 0.997908 26.323646 67.333406 0.754279 0.352293 -1.146561 0.015725 0.059397 -0.011978 0.062600 0.006279 0.075647 -0.002106 -0.052219 -0.071995 -0.095118 0.037843 0.057276 9.548253 5.570876 -0.189129 -0.280024 17.510232 -1.314947 5.563653 0.047045 95 O 1.636940 0.753703 13.769496 -0.504166 37.261809 0.57443970E+03 0.14046438E+05 8.870495 7.443004 -0.106948 2.029314 0.995682 27.228567 72.296575 0.692629 0.361646 -1.136362 0.061954 0.010502 -0.017395 0.065201 -0.029501 0.019613 0.044707 0.062053 0.000802 -0.074709 0.031852 0.042858 9.749582 13.572839 -1.502841 -0.651274 8.842897 -2.272151 6.833011 0.066540 96 O 3.836049 0.821625 13.336442 -0.499287 31.968311 0.44404794E+03 0.10145896E+05 7.879578 6.426592 0.517154 2.235599 0.998295 26.101441 66.237283 0.768569 0.348789 -1.150680 -0.050733 -0.003033 0.017518 0.053757 0.068372 -0.040545 0.038570 0.013105 0.100614 -0.107549 0.049568 0.057981 8.826824 10.893981 2.784633 -3.613369 7.363309 -2.859956 8.223181 0.052750 97 O 7.160302 3.279501 11.003980 -0.550243 38.604856 0.61344577E+03 0.15277009E+05 9.133315 7.739912 -0.163067 2.001394 0.994769 28.054022 75.630309 0.671610 0.366207 -1.130703 -0.034457 0.011741 0.048820 0.060898 -0.034551 -0.022849 0.000631 -0.093258 0.123974 -0.082447 0.032668 0.049779 10.014896 9.392097 -0.242776 -0.902006 5.855388 1.486308 14.797201 0.084956 98 O 5.855171 3.238716 12.821924 -0.510082 32.127284 0.46117307E+03 0.10655327E+05 7.950734 6.577725 0.516040 2.230450 0.998040 26.487647 67.967200 0.753502 0.351819 -1.146256 0.041145 -0.003776 -0.049374 0.064382 -0.003396 -0.049174 -0.043705 0.005130 -0.232231 -0.107633 0.041493 0.066140 8.816641 14.333278 1.464564 -2.108411 5.255730 0.069122 6.860914 0.060367 99 O 5.077079 1.208727 10.580337 -0.550873 41.082100 0.65400992E+03 0.16563705E+05 9.552376 8.037506 -0.282407 1.963836 0.993347 28.296622 77.137113 0.652895 0.370416 -1.126546 0.001602 -0.052806 -0.018298 0.055909 0.002284 0.019973 0.014510 -0.034065 -0.214207 -0.077086 0.022056 0.055030 10.527405 7.708054 -0.137127 -1.236976 15.607587 1.885170 8.266573 0.092084 100 O 5.106152 10.992775 9.450868 -0.477969 32.376572 0.44169490E+03 0.10077997E+05 7.946036 6.408202 0.513094 2.234217 0.998273 26.038085 66.014381 0.769969 0.348643 -1.150884 -0.014769 0.039636 0.032677 0.053450 -0.018665 0.009722 0.063183 0.100119 0.047222 -0.097398 0.045248 0.052150 8.981184 5.161971 -0.699606 -0.805798 9.019542 4.849658 12.762039 0.023586 101 O 7.723177 1.606475 8.852533 -0.552365 42.137777 0.62723307E+03 0.15668458E+05 9.646022 7.781411 -0.036216 2.046340 0.993596 27.882544 74.675704 0.677314 0.362009 -1.136785 -0.010002 -0.035058 -0.047222 0.059657 -0.004611 -0.018910 0.013551 -0.105048 0.140603 -0.078864 0.021996 0.056868 11.042534 9.014564 -0.557220 0.433656 12.070444 6.150475 12.042595 0.091259 102 O 7.179380 0.099851 7.294568 -0.467336 33.186916 0.45561345E+03 0.10490752E+05 8.139156 6.567336 0.441601 2.216140 0.997457 26.032841 66.597287 0.749347 0.354988 -1.144153 0.015913 0.044218 0.024917 0.053192 0.057302 0.044756 -0.038841 -0.051248 0.046873 -0.100381 0.041376 0.059005 9.199709 10.129778 3.295571 3.104944 8.796343 3.882263 8.673008 0.008240 103 O 4.305347 3.835883 10.285214 -0.547662 39.202315 0.63208662E+03 0.15840796E+05 9.190744 7.852379 -0.178331 1.998897 0.993884 27.985573 75.393182 0.668111 0.365811 -1.132342 -0.010793 0.049225 -0.022482 0.055182 -0.006480 0.054815 0.001422 -0.047295 -0.171141 -0.089183 0.035458 0.053725 10.020961 9.027111 -3.366234 -0.310337 12.996474 -2.656046 8.039299 0.085512 104 O 3.837058 5.688035 9.127952 -0.503396 31.659337 0.43032769E+03 0.97600367E+04 7.821354 6.317010 0.453985 2.207490 0.998660 26.200442 66.342711 0.776603 0.347740 -1.151018 0.005879 -0.035237 0.042916 0.055839 0.065180 0.041995 -0.034037 -0.000650 0.088294 -0.101943 0.045866 0.056077 8.849471 5.638816 0.750811 -1.664722 8.876499 -5.070863 12.033100 0.044318 105 O 4.752033 1.972200 7.657040 -0.534589 38.887465 0.62651509E+03 0.15673356E+05 9.188073 7.816511 -0.209024 1.994705 0.992793 27.887301 75.169961 0.669499 0.365701 -1.131929 -0.018511 0.040929 -0.039184 0.059609 -0.037690 -0.007409 -0.041619 0.043754 0.066567 -0.071848 0.022368 0.049481 10.105333 8.293422 -2.029653 2.804651 12.185037 -1.101315 9.837539 0.029839 106 O 4.011089 3.866190 6.733731 -0.499354 33.783427 0.45068501E+03 0.10344675E+05 8.228492 6.504792 0.505366 2.233219 0.997951 26.139047 66.670794 0.757944 0.352067 -1.147008 0.011408 -0.057516 0.004155 0.058783 -0.008570 -0.076836 -0.001789 -0.052453 -0.068315 -0.096133 0.036838 0.059295 9.443511 5.524441 0.185460 0.277137 17.291126 -1.299307 5.514965 0.042563 107 O 6.684240 4.518597 8.287578 -0.537866 38.235653 0.59268832E+03 0.14612446E+05 9.036669 7.571057 -0.218964 1.991350 0.993162 27.634638 73.776816 0.685002 0.362675 -1.135086 0.064307 0.000999 0.010485 0.065164 0.020334 -0.015006 0.049377 0.063345 0.012041 -0.073848 0.035567 0.038282 9.941487 13.832320 1.527497 0.672658 9.022297 -2.342423 6.969845 0.088581 108 O 8.883349 4.450675 8.720632 -0.504364 32.265173 0.44894794E+03 0.10289833E+05 7.945309 6.473850 0.515438 2.235088 0.998234 26.155493 66.558001 0.763367 0.350075 -1.149198 -0.049181 0.003275 -0.016013 0.051826 -0.068262 0.041275 0.039472 0.014021 0.096303 -0.107867 0.049822 0.058045 8.904855 10.985470 -2.812042 3.653060 7.426502 -2.894535 8.302594 0.052874 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 35.376282 The total net atomic charge of the unit cell is -0.000003 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= 38590 The rms potential error without charges in kcal/mol is= 3.00000 The rms potential error with partial charges in kcal/mol is= 0.97551 The RRMSE value at monopole order= 0.32517 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.95216 The RRMSE value at monopole order with cloud penetration is= 0.31739 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.82289 The RRMSE value at dipole order= 0.27430 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.79703 The RRMSE value at dipole order with cloud penetration= 0.26568 ****************************************************** 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.