102 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.534700 0.000000 0.000000 }, { 4.767352 12.499515 0.000000 }, { 4.767376 0.885696 13.638032 }] Mn 11.407816 6.627225 12.063658 1.016858 Mn 11.407808 0.951077 8.393390 1.016406 Mn 7.661612 6.757986 1.574374 1.016825 Mn 7.661620 12.434134 5.244642 1.016448 Mn 12.289104 3.789151 10.228524 1.134879 Mn 6.780324 9.596060 3.409508 1.134873 H 12.509552 2.018567 13.355725 0.107680 H 13.396258 12.023778 1.104681 0.115603 H 9.721587 2.350926 3.691815 0.116770 H 8.728069 3.960932 2.364835 0.115067 H 10.102985 8.563233 8.042347 0.120929 H 9.710154 4.593979 7.762768 0.118886 H 12.509541 5.559734 7.101323 0.107814 H 13.396265 7.168343 5.714335 0.116279 H 4.954237 4.341680 3.127201 0.115962 H 3.960723 2.731674 4.454181 0.115371 H 14.870344 11.514584 12.414701 0.121277 H 9.710163 2.984322 12.694280 0.117596 H 6.559876 11.366644 0.282307 0.107680 H 5.673170 1.361433 12.533351 0.115603 H 9.347841 11.034285 9.946217 0.116770 H 10.341359 9.424279 11.273197 0.115067 H 8.966443 4.821978 5.595685 0.120931 H 9.359274 8.791232 5.875264 0.118887 H 6.559887 7.825477 6.536709 0.107814 H 5.673163 6.216868 7.923697 0.116280 H 14.115191 9.043531 10.510831 0.115961 H 15.108705 10.653537 9.183851 0.115373 H 4.199084 1.870627 1.223331 0.121275 H 9.359265 10.400889 0.943752 0.117594 C 7.623947 3.760583 -0.027276 0.625344 C 8.163612 2.711483 0.890563 -0.035326 C 8.132147 1.380297 0.525064 -0.095710 C 8.675626 0.420171 1.350165 -0.101212 C 9.290617 0.774893 2.539402 -0.016682 C 9.311594 2.098048 2.896718 -0.101320 C 8.732836 3.069591 2.093438 -0.100270 C 14.788328 12.252670 3.378141 0.612628 C 10.463399 6.411377 9.532984 0.595832 C 9.961871 6.546480 8.129631 -0.016437 C 9.869384 7.810037 7.550015 -0.103468 C 9.635783 5.442000 7.386358 -0.097880 C 12.391310 2.932023 6.846292 0.625680 C 12.930972 3.981123 5.928453 -0.035787 C 12.899508 5.312308 6.293952 -0.094843 C 13.442985 6.272434 5.468851 -0.103791 C 4.523271 5.917713 4.279614 -0.016592 C 4.544246 4.594558 3.922298 -0.100451 C 3.965491 3.623015 4.725578 -0.100100 C 5.253627 6.939451 3.440875 0.614949 C 10.463401 1.166925 10.924064 0.594687 C 9.961878 1.031822 12.327417 -0.017424 C 14.636744 12.267779 12.907033 -0.103966 C 9.635793 2.136301 13.070690 -0.095357 C 6.678105 8.738932 0.027276 0.625342 C 10.905816 10.673728 12.747469 -0.035317 C 10.937281 12.004914 13.112968 -0.095703 C 10.393802 12.965040 12.287867 -0.101209 C 9.778811 12.610318 11.098630 -0.016688 C 9.757834 11.287163 10.741314 -0.101319 C 10.336592 10.315620 11.544594 -0.100270 C 4.281100 1.132541 10.259891 0.612631 C 8.606029 6.973834 4.105048 0.595835 C 9.107557 6.838731 5.508401 -0.016451 C 9.200044 5.575174 6.088017 -0.103464 C 9.433645 7.943211 6.251674 -0.097884 C 6.678118 10.453188 6.791740 0.625676 C 6.138456 9.404088 7.709579 -0.035796 C 6.169920 8.072903 7.344080 -0.094852 C 5.626443 7.112777 8.169181 -0.103792 C 14.546157 7.467498 9.358418 -0.016583 C 14.525182 8.790653 9.715734 -0.100450 C 15.103937 9.762196 8.912454 -0.100099 C 13.815801 6.445760 10.197157 0.614945 C 8.606027 12.218286 2.713968 0.594688 C 9.107550 12.353389 1.310615 -0.017417 C 4.432684 1.117432 0.730999 -0.103961 C 9.433635 11.248910 0.567342 -0.095349 O 7.520019 4.949124 0.385956 -0.580051 O 10.607374 7.436332 10.225796 -0.541273 O 10.741813 5.265973 9.980312 -0.604173 O 12.054745 4.357794 12.440613 -0.573497 O 5.350881 11.092413 2.930813 -0.562157 O 15.255531 12.657028 4.473274 -0.583367 O 2.752680 1.743481 6.433060 -0.579845 O 15.374725 12.641484 10.231252 -0.540856 O 10.741813 2.312328 10.476736 -0.603310 O 12.054737 3.220507 8.016435 -0.573743 O 5.350882 8.099707 3.888203 -0.562901 O 5.720825 6.535092 2.345742 -0.584710 O 11.549409 8.436087 13.252076 -0.580036 O 8.462054 5.948879 3.412236 -0.541281 O 8.327615 8.119238 3.657720 -0.604180 O 7.014683 9.027417 1.197419 -0.573508 O 13.718547 2.292798 10.707219 -0.562155 O 3.813897 0.728183 9.164758 -0.583389 O 6.782048 11.641730 7.204972 -0.579846 O 3.694703 0.743727 3.406780 -0.540851 O 8.327615 11.072883 3.161296 -0.603308 O 7.014691 10.164704 5.621597 -0.573742 O 13.718546 5.285504 9.749829 -0.562918 O 13.348603 6.850119 11.292290 -0.584678 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 11.407816 6.627225 12.063658 1.016858 155.886811 0.36761275E+04 0.13792419E+06 22.805852 19.161234 0.196488 1.849587 0.999948 53.992423 157.908472 0.435882 0.374531 -1.167681 -0.005481 0.039965 0.035844 0.053963 0.058118 -0.035574 -0.017184 0.083024 -0.095611 -0.055564 -0.043689 0.099252 26.700359 17.474488 -3.103715 1.951770 26.606213 2.854831 36.020376 4.744932 2 Mn 11.407808 0.951077 8.393390 1.016406 155.966776 0.36784483E+04 0.13803350E+06 22.813394 19.167182 0.195786 1.849265 0.999944 54.006999 157.965528 0.435816 0.374527 -1.167680 -0.005844 -0.040340 -0.036346 0.054612 -0.058012 0.035361 -0.016844 0.081918 -0.095322 -0.055263 -0.043389 0.098652 26.709684 17.480313 3.104394 -1.951152 26.616393 2.856371 36.032347 4.745377 3 Mn 7.661612 6.757986 1.574374 1.016825 155.889368 0.36762036E+04 0.13792769E+06 22.805992 19.161346 0.196558 1.849601 0.999948 53.993193 157.910826 0.435884 0.374528 -1.167684 0.005499 -0.039964 -0.035854 0.053971 0.058123 -0.035585 -0.017187 0.083059 -0.095635 -0.055574 -0.043701 0.099275 26.700520 17.474581 -3.103742 1.951733 26.606504 2.854937 36.020474 4.744932 4 Mn 7.661620 12.434134 5.244642 1.016448 155.963823 0.36783586E+04 0.13802935E+06 22.813204 19.167023 0.195740 1.849259 0.999944 54.006184 157.962914 0.435815 0.374530 -1.167677 0.005829 0.040342 0.036341 0.054609 -0.058008 0.035352 -0.016841 0.081885 -0.095299 -0.055254 -0.043378 0.098632 26.709469 17.480184 3.104361 -1.951166 26.616095 2.856291 36.032128 4.745401 5 Mn 12.289104 3.789151 10.228524 1.134879 152.358847 0.29465396E+04 0.10528388E+06 23.672402 18.314630 -0.020267 1.806018 0.999863 51.712135 150.755807 0.401551 0.426889 -1.122788 -0.027517 0.000187 -0.000018 0.027518 -0.000046 -0.000261 -0.012779 0.172381 0.128547 -0.108693 0.043923 0.064769 29.206289 19.436504 0.002850 -0.000958 40.507797 -1.689243 27.674564 4.699686 6 Mn 6.780324 9.596060 3.409508 1.134873 152.358270 0.29465263E+04 0.10528333E+06 23.672395 18.314628 -0.020294 1.806011 0.999863 51.711982 150.755521 0.401550 0.426891 -1.122787 0.027518 -0.000181 0.000024 0.027518 -0.000048 -0.000259 -0.012780 0.172384 0.128560 -0.108696 0.043928 0.064768 29.206278 19.436490 0.002767 -0.000957 40.507766 -1.689226 27.674578 4.699702 7 H 12.509552 2.018567 13.355725 0.107680 0.997974 0.72837404E+01 0.71074188E+02 1.746327 1.651367 -1.304588 2.256399 0.993459 3.879021 11.459391 0.447079 1.403990 -0.680751 -0.012627 -0.011922 -0.033605 0.037827 -0.000421 0.009935 0.005476 -0.020768 0.017033 -0.017749 0.003916 0.013834 1.790199 1.709684 0.062377 0.395440 1.533049 0.180562 2.127865 -0.000298 8 H 13.396258 12.023778 1.104681 0.115603 1.130197 0.86585219E+01 0.86432103E+02 1.770427 1.705811 -1.084759 2.366434 0.997070 3.514299 9.820838 0.486884 1.260229 -0.713864 -0.004377 -0.038184 -0.011112 0.040008 0.005482 0.008425 0.005848 -0.024727 -0.001691 -0.016698 -0.000551 0.017249 1.779083 1.529805 -0.070012 0.043442 2.242309 0.194169 1.565134 -0.000092 9 H 9.721587 2.350926 3.691815 0.116770 1.044164 0.74661998E+01 0.71846737E+02 1.682132 1.584408 -0.874627 2.464120 0.999264 3.382786 9.292918 0.504816 1.260857 -0.713509 0.017092 0.013081 0.031855 0.038444 0.002044 0.008699 0.008836 -0.011914 0.013814 -0.012999 -0.002588 0.015587 1.718102 1.570215 0.036876 0.423870 1.549943 0.213870 2.034149 -0.000194 10 H 8.728069 3.960932 2.364835 0.115067 1.108043 0.76014342E+01 0.73949073E+02 1.775445 1.612353 -1.308959 2.252274 0.994620 3.681306 10.383115 0.490922 1.282496 -0.705945 -0.001111 0.033750 0.015193 0.037029 -0.001180 0.006377 0.001222 -0.008118 0.001272 -0.008936 0.003950 0.004986 1.863947 1.400260 -0.130616 0.051909 2.574888 0.397741 1.616693 -0.000100 11 H 10.102985 8.563233 8.042347 0.120929 1.020870 0.73395666E+01 0.69769576E+02 1.611561 1.537135 -0.828310 2.489951 0.999601 3.210087 8.539935 0.533735 1.207216 -0.727066 0.008905 0.033688 0.018785 0.039586 0.003145 0.004650 0.002598 -0.027337 -0.005032 -0.014666 -0.000785 0.015450 1.630440 1.391296 0.124105 0.180068 1.816152 0.367153 1.683873 -0.000101 12 H 9.710154 4.593979 7.762768 0.118886 1.110354 0.81402933E+01 0.79819397E+02 1.735991 1.642922 -0.985968 2.414375 0.998170 3.397974 9.336399 0.502357 1.243441 -0.718015 0.002707 -0.036830 0.015246 0.039953 0.005338 0.002207 -0.001631 -0.027946 0.003364 -0.015877 0.001370 0.014507 1.768019 1.493101 -0.164818 0.115599 2.136779 -0.356440 1.674176 -0.000167 13 H 12.509541 5.559734 7.101323 0.107814 0.994066 0.72486666E+01 0.70651212E+02 1.742677 1.648167 -1.304921 2.257143 0.993449 3.870580 11.430346 0.447166 1.405320 -0.680546 -0.012762 0.011838 0.033928 0.038133 0.000491 -0.009747 0.005484 -0.020664 0.016826 -0.017565 0.003856 0.013709 1.786363 1.706165 -0.062134 -0.393944 1.530197 0.179902 2.122726 -0.000297 14 H 13.396265 7.168343 5.714335 0.116279 1.125483 0.86122621E+01 0.85846757E+02 1.764850 1.700749 -1.076542 2.370309 0.997101 3.506100 9.787713 0.487871 1.259489 -0.714040 -0.004185 0.038065 0.010986 0.039839 -0.005491 -0.008263 0.005881 -0.024779 -0.001205 -0.016627 -0.000592 0.017219 1.773420 1.525582 0.069653 -0.043222 2.233997 0.193042 1.560680 -0.000092 15 H 4.954237 4.341680 3.127201 0.115962 1.046409 0.74850879E+01 0.72064101E+02 1.683428 1.585532 -0.868577 2.466016 0.999293 3.386466 9.301149 0.505126 1.259460 -0.713805 0.017088 -0.013273 -0.032141 0.038745 -0.001962 -0.008861 0.008869 -0.011984 0.013749 -0.013187 -0.002475 0.015663 1.719456 1.571387 -0.036939 -0.424448 1.551041 0.214144 2.035939 -0.000193 16 H 3.960723 2.731674 4.454181 0.115371 1.108809 0.76073163E+01 0.74014380E+02 1.775512 1.612387 -1.306413 2.253272 0.994827 3.681470 10.381291 0.491228 1.281559 -0.706134 -0.001318 -0.033487 -0.014992 0.036714 0.001280 -0.006373 0.001254 -0.008304 0.001019 -0.009017 0.004100 0.004917 1.864006 1.400237 0.130614 -0.051888 2.575105 0.397830 1.616677 -0.000100 17 H 14.870344 11.514584 12.414701 0.121277 1.019927 0.73316187E+01 0.69674074E+02 1.610406 1.536176 -0.830594 2.489137 0.999580 3.208723 8.534654 0.533976 1.207017 -0.727107 0.009218 -0.033560 -0.018764 0.039539 -0.003180 -0.004619 0.002551 -0.027471 -0.005427 -0.014668 -0.000894 0.015563 1.629217 1.390468 -0.123853 -0.179777 1.814631 0.366525 1.682552 -0.000101 18 H 9.710163 2.984322 12.694280 0.117596 1.112608 0.81564802E+01 0.79980111E+02 1.734437 1.641443 -0.971749 2.419296 0.998312 3.401318 9.331315 0.504251 1.238739 -0.719035 0.002853 0.037083 -0.015581 0.040324 -0.005367 -0.002436 -0.001716 -0.028234 0.003122 -0.016053 0.001355 0.014699 1.766424 1.491743 0.164628 -0.115409 2.134951 -0.356187 1.672577 -0.000169 19 H 6.559876 11.366644 0.282307 0.107680 0.997971 0.72837072E+01 0.71073784E+02 1.746324 1.651364 -1.304583 2.256402 0.993459 3.879013 11.459362 0.447080 1.403991 -0.680751 0.012628 0.011921 0.033605 0.037827 -0.000422 0.009935 0.005476 -0.020768 0.017033 -0.017750 0.003916 0.013834 1.790196 1.709681 0.062377 0.395439 1.533046 0.180563 2.127861 -0.000298 20 H 5.673170 1.361433 12.533351 0.115603 1.130191 0.86584594E+01 0.86431285E+02 1.770418 1.705803 -1.084744 2.366441 0.997070 3.514286 9.820776 0.486886 1.260225 -0.713865 0.004377 0.038184 0.011113 0.040008 0.005482 0.008425 0.005848 -0.024728 -0.001690 -0.016698 -0.000551 0.017249 1.779073 1.529797 -0.070011 0.043441 2.242296 0.194168 1.565126 -0.000092 21 H 9.347841 11.034285 9.946217 0.116770 1.044155 0.74661122E+01 0.71845656E+02 1.682119 1.584397 -0.874608 2.464129 0.999264 3.382767 9.292839 0.504818 1.260854 -0.713509 -0.017091 -0.013081 -0.031855 0.038444 0.002044 0.008699 0.008835 -0.011914 0.013816 -0.012999 -0.002587 0.015586 1.718090 1.570204 0.036875 0.423865 1.549932 0.213868 2.034133 -0.000194 22 H 10.341359 9.424279 11.273197 0.115067 1.108052 0.76015091E+01 0.73950013E+02 1.775457 1.612363 -1.308975 2.252266 0.994620 3.681325 10.383197 0.490920 1.282499 -0.705944 0.001112 -0.033750 -0.015192 0.037029 -0.001181 0.006376 0.001221 -0.008117 0.001270 -0.008935 0.003951 0.004985 1.863960 1.400268 -0.130617 0.051910 2.574908 0.397746 1.616704 -0.000100 23 H 8.966443 4.821978 5.595685 0.120931 1.020853 0.73394036E+01 0.69767617E+02 1.611542 1.537118 -0.828273 2.489971 0.999601 3.210051 8.539805 0.533738 1.207215 -0.727067 -0.008904 -0.033689 -0.018785 0.039587 0.003145 0.004650 0.002598 -0.027338 -0.005031 -0.014666 -0.000784 0.015450 1.630420 1.391280 0.124104 0.180064 1.816129 0.367147 1.683852 -0.000101 24 H 9.359274 8.791232 5.875264 0.118887 1.110333 0.81400997E+01 0.79817043E+02 1.735973 1.642905 -0.985934 2.414393 0.998170 3.397937 9.336278 0.502358 1.243445 -0.718014 -0.002706 0.036831 -0.015246 0.039953 0.005338 0.002207 -0.001631 -0.027945 0.003366 -0.015877 0.001371 0.014507 1.768000 1.493087 -0.164815 0.115597 2.136754 -0.356436 1.674159 -0.000167 25 H 6.559887 7.825477 6.536709 0.107814 0.994069 0.72486949E+01 0.70651551E+02 1.742679 1.648169 -1.304923 2.257141 0.993449 3.870585 11.430363 0.447166 1.405319 -0.680546 0.012761 -0.011839 -0.033928 0.038133 0.000491 -0.009747 0.005484 -0.020664 0.016826 -0.017565 0.003856 0.013709 1.786365 1.706168 -0.062134 -0.393944 1.530199 0.179902 2.122729 -0.000297 26 H 5.673163 6.216868 7.923697 0.116280 1.125482 0.86122547E+01 0.85846690E+02 1.764851 1.700750 -1.076543 2.370309 0.997101 3.506100 9.787723 0.487870 1.259492 -0.714039 0.004184 -0.038065 -0.010985 0.039839 -0.005491 -0.008262 0.005881 -0.024780 -0.001206 -0.016627 -0.000592 0.017218 1.773421 1.525583 0.069653 -0.043222 2.233998 0.193042 1.560681 -0.000092 27 H 14.115191 9.043531 10.510831 0.115961 1.046428 0.74852632E+01 0.72066251E+02 1.683452 1.585553 -0.868610 2.465999 0.999293 3.386506 9.301306 0.505121 1.259463 -0.713804 -0.017089 0.013273 0.032141 0.038745 -0.001962 -0.008861 0.008870 -0.011984 0.013747 -0.013187 -0.002476 0.015663 1.719480 1.571408 -0.036940 -0.424457 1.551062 0.214148 2.035969 -0.000193 28 H 15.108705 10.653537 9.183851 0.115373 1.108792 0.76071762E+01 0.74012661E+02 1.775493 1.612372 -1.306392 2.253284 0.994827 3.681436 10.381163 0.491230 1.281559 -0.706134 0.001318 0.033487 0.014993 0.036714 0.001279 -0.006373 0.001255 -0.008304 0.001020 -0.009017 0.004099 0.004918 1.863986 1.400224 0.130612 -0.051887 2.575073 0.397822 1.616660 -0.000100 29 H 4.199084 1.870627 1.223331 0.121275 1.019943 0.73317626E+01 0.69675785E+02 1.610422 1.536190 -0.830627 2.489119 0.999579 3.208752 8.534753 0.533973 1.207016 -0.727108 -0.009219 0.033559 0.018764 0.039539 -0.003181 -0.004619 0.002551 -0.027471 -0.005428 -0.014668 -0.000895 0.015563 1.629233 1.390480 -0.123855 -0.179780 1.814651 0.366531 1.682569 -0.000100 30 H 9.359265 10.400889 0.943752 0.117594 1.112629 0.81566672E+01 0.79982387E+02 1.734455 1.641459 -0.971771 2.419283 0.998312 3.401353 9.331431 0.504250 1.238736 -0.719035 -0.002853 -0.037082 0.015581 0.040324 -0.005367 -0.002437 -0.001715 -0.028235 0.003121 -0.016053 0.001354 0.014699 1.766443 1.491757 0.164631 -0.115411 2.134978 -0.356193 1.672594 -0.000168 31 C 7.623947 3.760583 -0.027276 0.625344 24.402986 0.23588204E+03 0.48150100E+04 7.740607 5.446163 0.045808 2.080922 0.999484 21.762469 60.548001 0.636335 0.471539 -1.019742 -0.017186 0.056804 -0.041417 0.072370 0.039906 -0.057083 0.021893 0.137311 -0.126954 -0.092636 -0.024044 0.116680 9.373087 5.219585 -2.023152 2.142748 12.026161 -1.009319 10.873515 0.019309 32 C 8.163612 2.711483 0.890563 -0.035326 35.474898 0.42383259E+03 0.98180317E+04 9.277660 6.789912 0.184076 2.068245 0.999426 26.870189 74.596322 0.648203 0.407911 -1.078762 0.020867 -0.037274 0.027329 0.050712 -0.006766 -0.008306 0.004119 -0.000930 0.019975 -0.010968 -0.003175 0.014143 11.052702 7.009558 -2.466613 3.908232 14.294822 -2.063993 11.853725 -0.000489 33 C 8.132147 1.380297 0.525064 -0.095710 32.997565 0.44815671E+03 0.10690578E+05 9.155490 7.232793 -0.217015 1.910688 0.998813 29.728499 88.067931 0.586572 0.437737 -1.043713 0.020238 0.003066 0.020154 0.028726 0.013622 -0.007225 0.010671 0.022956 0.040029 -0.028374 0.010572 0.017802 10.289371 7.609522 -2.268286 3.389639 13.124349 -1.144630 10.134242 0.001695 34 C 8.675626 0.420171 1.350165 -0.101212 31.245792 0.42186425E+03 0.98880321E+04 8.721149 6.938891 -0.016672 1.974560 0.999490 29.206898 85.078260 0.610563 0.427995 -1.052191 0.001150 0.023912 0.002997 0.024126 0.011766 -0.018249 0.008819 -0.006257 -0.046854 -0.030831 0.010025 0.020806 9.711325 7.849764 -2.227137 4.041227 10.521803 -1.316781 10.762409 0.001869 35 C 9.290617 0.774893 2.539402 -0.016682 35.434228 0.42035537E+03 0.97125718E+04 9.298819 6.769493 0.129976 2.051045 0.999327 26.730397 73.991831 0.648428 0.408815 -1.078706 -0.022354 0.028145 -0.025249 0.043925 0.008072 -0.013475 0.004519 0.007635 0.018487 -0.017894 0.000576 0.017318 11.188506 8.861923 -3.678906 4.932184 13.335895 -2.114901 11.367699 0.004937 36 C 9.311594 2.098048 2.896718 -0.101320 32.125417 0.41342449E+03 0.96161511E+04 8.811609 6.820622 0.062319 1.996505 0.999676 28.920182 83.205327 0.624048 0.421971 -1.058697 -0.011903 0.002910 -0.023560 0.026556 0.008354 0.001927 0.016945 0.025411 0.035970 -0.027608 0.006173 0.021435 9.900755 7.260690 -2.789217 3.293290 13.136186 -1.003892 9.305390 0.001950 37 C 8.732836 3.069591 2.093438 -0.100270 33.952613 0.42478091E+03 0.99635138E+04 9.212599 6.967554 -0.050318 1.962646 0.999481 29.171219 84.725342 0.609301 0.428575 -1.052895 0.001735 -0.031364 0.003686 0.031627 0.005014 -0.014219 0.015564 0.002604 -0.025421 -0.026103 0.009299 0.016804 10.488063 7.404312 -2.541642 3.759724 12.863098 -0.570383 11.196779 0.002219 38 C 14.788328 12.252670 3.378141 0.612628 23.284863 0.24859114E+03 0.51331317E+04 7.518236 5.597480 -0.054689 2.042080 0.999397 22.056842 61.395288 0.627594 0.472640 -1.020799 0.020380 -0.048911 0.046394 0.070428 0.051942 -0.071314 -0.008136 0.090407 -0.022897 -0.077628 -0.034789 0.112416 8.851888 6.957584 -2.547856 3.270509 10.381923 -0.752622 9.216155 0.019014 39 C 10.463399 6.411377 9.532984 0.595832 24.205404 0.24874306E+03 0.51419645E+04 7.721347 5.586603 -0.036142 2.044391 0.999579 22.272891 62.224960 0.629727 0.470518 -1.020972 0.016359 -0.011793 0.057227 0.060676 0.026484 -0.061203 -0.004379 0.101482 -0.197324 -0.087990 -0.022931 0.110921 9.274711 6.030684 -1.109328 3.541931 9.098649 -0.124923 12.694799 0.022855 40 C 9.961871 6.546480 8.129631 -0.016437 34.570677 0.43135408E+03 0.10043860E+05 9.202753 6.905657 0.096805 2.044815 0.999359 26.800201 74.777410 0.634500 0.414579 -1.073589 -0.017271 0.003596 -0.042924 0.046408 -0.005448 -0.008966 -0.000859 -0.000630 -0.018830 -0.012623 0.001735 0.010888 10.944055 7.313823 -0.835068 4.953828 9.556703 -0.936812 15.961638 -0.000206 41 C 9.869384 7.810037 7.550015 -0.103468 30.487668 0.41241351E+03 0.95669506E+04 8.470109 6.786785 0.181686 2.036323 0.999714 28.658029 81.786001 0.630433 0.418819 -1.062880 -0.008331 -0.014437 -0.016467 0.023431 0.003777 -0.005542 0.016971 -0.011400 -0.057409 -0.027474 0.005134 0.022340 9.410331 6.663744 -0.888217 3.731006 9.003123 -1.191528 12.564126 0.002821 42 C 9.635783 5.442000 7.386358 -0.097880 30.305634 0.41219426E+03 0.95988086E+04 8.532188 6.859365 -0.025247 1.972886 0.999540 28.962506 83.900638 0.614460 0.428053 -1.052893 0.000522 0.016111 -0.014951 0.021986 -0.000445 -0.012505 -0.011111 -0.009755 -0.062078 -0.028254 0.009007 0.019247 9.466052 6.797417 -0.537961 3.662684 8.878544 -0.326288 12.722194 0.001912 43 C 12.391310 2.932023 6.846292 0.625680 24.404441 0.23589186E+03 0.48151647E+04 7.740199 5.445775 0.039761 2.079269 0.999513 21.762530 60.543947 0.636459 0.471452 -1.019809 -0.017425 -0.056340 0.041475 0.072098 -0.039688 0.056839 0.022276 0.139072 -0.125257 -0.092911 -0.024046 0.116956 9.372712 5.219374 2.023106 -2.142694 12.025908 -1.009431 10.872855 0.019339 44 C 12.930972 3.981123 5.928453 -0.035787 35.496325 0.42412825E+03 0.98268139E+04 9.281477 6.792474 0.179548 2.066909 0.999417 26.881053 74.639291 0.648038 0.407934 -1.078722 0.020994 0.037103 -0.027063 0.050496 0.006188 0.008476 0.004109 0.000838 0.019376 -0.010172 -0.003907 0.014079 11.057480 7.012625 2.468820 -3.910149 14.301311 -2.066730 11.858505 -0.000478 45 C 12.899508 5.312308 6.293952 -0.094843 33.035488 0.44884434E+03 0.10711894E+05 9.164911 7.240425 -0.218004 1.909990 0.998816 29.751623 88.178403 0.585965 0.437989 -1.043484 0.020735 -0.002016 -0.020733 0.029391 -0.012809 0.007110 0.010197 0.022315 0.037624 -0.027047 0.009999 0.017048 10.300073 7.617988 2.272258 -3.392719 13.139197 -1.147928 10.143034 0.001686 46 C 13.442985 6.272434 5.468851 -0.103791 31.311703 0.42299408E+03 0.99212243E+04 8.734111 6.949228 -0.016842 1.974168 0.999487 29.243917 85.217132 0.609965 0.428124 -1.052103 0.000821 -0.023667 -0.002652 0.023829 -0.012150 0.019501 0.009352 -0.004328 -0.050559 -0.032663 0.010595 0.022069 9.726213 7.863931 2.232965 -4.049336 10.534722 -1.322397 10.779987 0.001882 47 C 4.523271 5.917713 4.279614 -0.016592 35.421395 0.42020828E+03 0.97078668E+04 9.294633 6.766837 0.132813 2.051960 0.999370 26.726816 73.965568 0.648797 0.408637 -1.078874 -0.023452 -0.028151 0.026405 0.045164 -0.008009 0.013514 0.005393 0.007520 0.017129 -0.018317 0.001234 0.017083 11.183227 8.857875 3.677430 -4.929375 13.329948 -2.114539 11.361857 0.004934 48 C 4.544246 4.594558 3.922298 -0.100451 32.103332 0.41308123E+03 0.96063248E+04 8.808579 6.818726 0.063661 1.996999 0.999693 28.908229 83.167288 0.623996 0.422087 -1.058607 -0.010845 -0.002437 0.022796 0.025362 -0.008608 -0.002381 0.017236 0.024855 0.037468 -0.027757 0.005487 0.022271 9.896883 7.258090 2.786656 -3.292684 13.128919 -1.002287 9.303641 0.001959 49 C 3.965491 3.623015 4.725578 -0.100100 33.921864 0.42434363E+03 0.99503252E+04 9.205788 6.963071 -0.048676 1.963283 0.999475 29.156833 84.660819 0.609637 0.428465 -1.053002 0.001630 0.032111 -0.003810 0.032377 -0.005565 0.014021 0.015537 0.002508 -0.025919 -0.026241 0.009946 0.016295 10.479696 7.398403 2.538556 -3.756318 12.852420 -0.568751 11.188264 0.002207 50 C 5.253627 6.939451 3.440875 0.614949 23.247913 0.24812718E+03 0.51211643E+04 7.510883 5.592489 -0.048131 2.044282 0.999395 22.034499 61.319012 0.627834 0.472680 -1.020777 0.020295 0.048650 -0.047069 0.070669 -0.052633 0.069500 -0.008578 0.090400 -0.024249 -0.076843 -0.034637 0.111479 8.842826 6.950346 2.544391 -3.266292 10.371403 -0.750968 9.206728 0.018995 51 C 10.463401 1.166925 10.924064 0.594687 24.216699 0.24887205E+03 0.51452596E+04 7.723495 5.587869 -0.034304 2.044819 0.999509 22.279233 62.244962 0.629691 0.470487 -1.020997 0.016752 0.011202 -0.057489 0.060919 -0.027928 0.060744 -0.004071 0.102753 -0.199855 -0.088431 -0.023530 0.111961 9.277538 6.032507 1.110110 -3.543316 9.101273 -0.126002 12.698834 0.022871 52 C 9.961878 1.031822 12.327417 -0.017424 34.598669 0.43177748E+03 0.10055999E+05 9.206128 6.907945 0.097683 2.044970 0.999343 26.815768 74.824817 0.634559 0.414447 -1.073695 -0.016645 -0.003860 0.042373 0.045688 0.005668 0.008889 -0.001223 -0.000886 -0.016955 -0.012513 0.001857 0.010656 10.948417 7.317216 0.835779 -4.956724 9.558801 -0.937723 15.969236 -0.000231 53 C 14.636744 12.267779 12.907033 -0.103966 30.520789 0.41300236E+03 0.95845380E+04 8.478308 6.793580 0.182794 2.036455 0.999716 28.675876 81.867923 0.629813 0.419060 -1.062671 -0.008598 0.015014 0.016306 0.023774 -0.003340 0.005620 0.016721 -0.011920 -0.056777 -0.027088 0.004816 0.022272 9.419555 6.671050 0.890235 -3.735506 9.010370 -1.194282 12.577245 0.002846 54 C 9.635793 2.136301 13.070690 -0.095357 30.229876 0.41084999E+03 0.95596236E+04 8.519496 6.849672 -0.021713 1.974701 0.999547 28.913083 83.720943 0.614697 0.428240 -1.052785 0.000515 -0.015525 0.014388 0.021173 0.000728 0.012867 -0.010895 -0.011495 -0.064350 -0.029056 0.009077 0.019978 9.451503 6.786884 0.536601 -3.655819 8.866175 -0.325873 12.701449 0.001937 55 C 6.678105 8.738932 0.027276 0.625342 24.402974 0.23588224E+03 0.48150128E+04 7.740591 5.446158 0.045837 2.080931 0.999484 21.762462 60.547884 0.636337 0.471538 -1.019743 0.017187 -0.056799 0.041416 0.072366 0.039908 -0.057084 0.021897 0.137309 -0.126948 -0.092640 -0.024039 0.116679 9.373060 5.219572 -2.023140 2.142738 12.026126 -1.009300 10.873483 0.019318 56 C 10.905816 10.673728 12.747469 -0.035317 35.474553 0.42382830E+03 0.98179038E+04 9.277591 6.789872 0.184088 2.068250 0.999426 26.870033 74.595685 0.648206 0.407910 -1.078762 -0.020864 0.037273 -0.027330 0.050709 -0.006766 -0.008305 0.004120 -0.000931 0.019976 -0.010968 -0.003175 0.014143 11.052604 7.009500 -2.466568 3.908193 14.294676 -2.063938 11.853636 -0.000478 57 C 10.937281 12.004914 13.112968 -0.095703 32.997413 0.44815456E+03 0.10690509E+05 9.155450 7.232768 -0.216992 1.910696 0.998813 29.728388 88.067419 0.586574 0.437736 -1.043714 -0.020236 -0.003065 -0.020154 0.028724 0.013620 -0.007224 0.010670 0.022954 0.040031 -0.028372 0.010570 0.017802 10.289319 7.609482 -2.268262 3.389617 13.124276 -1.144604 10.134197 0.001683 58 C 10.393802 12.965040 12.287867 -0.101209 31.245733 0.42186376E+03 0.98880137E+04 8.721127 6.938880 -0.016660 1.974563 0.999490 29.206862 85.078018 0.610564 0.427994 -1.052192 -0.001149 -0.023912 -0.002997 0.024127 0.011766 -0.018248 0.008820 -0.006260 -0.046851 -0.030831 0.010026 0.020805 9.711292 7.849735 -2.227120 4.041205 10.521765 -1.316762 10.762376 0.001884 59 C 9.778811 12.610318 11.098630 -0.016688 35.434099 0.42035451E+03 0.97125397E+04 9.298773 6.769470 0.130000 2.051052 0.999327 26.730370 73.991533 0.648431 0.408813 -1.078708 0.022356 -0.028146 0.025250 0.043926 0.008071 -0.013473 0.004518 0.007632 0.018489 -0.017891 0.000575 0.017316 11.188435 8.861863 -3.678862 4.932144 13.335807 -2.114864 11.367636 0.004926 60 C 9.757834 11.287163 10.741314 -0.101319 32.125271 0.41342256E+03 0.96160909E+04 8.811571 6.820598 0.062340 1.996512 0.999676 28.920099 83.204908 0.624050 0.421970 -1.058698 0.011905 -0.002910 0.023560 0.026557 0.008354 0.001927 0.016945 0.025411 0.035974 -0.027608 0.006173 0.021435 9.900706 7.260654 -2.789197 3.293267 13.136123 -1.003879 9.305342 0.001963 61 C 10.336592 10.315620 11.544594 -0.100270 33.952671 0.42478182E+03 0.99635433E+04 9.212620 6.967570 -0.050344 1.962638 0.999481 29.171243 84.725517 0.609299 0.428576 -1.052894 -0.001733 0.031363 -0.003687 0.031626 0.005013 -0.014219 0.015561 0.002604 -0.025426 -0.026101 0.009299 0.016802 10.488084 7.404322 -2.541638 3.759725 12.863130 -0.570361 11.196801 0.002206 62 C 4.281100 1.132541 10.259891 0.612631 23.284432 0.24858599E+03 0.51329938E+04 7.518126 5.597410 -0.054636 2.042102 0.999397 22.056555 61.394114 0.627600 0.472638 -1.020801 -0.020379 0.048911 -0.046397 0.070429 0.051944 -0.071316 -0.008135 0.090407 -0.022888 -0.077631 -0.034787 0.112418 8.851747 6.957469 -2.547794 3.270443 10.381759 -0.752586 9.216015 0.019009 63 C 8.606029 6.973834 4.105048 0.595835 24.205030 0.24873878E+03 0.51418494E+04 7.721252 5.586543 -0.036086 2.044413 0.999579 22.272642 62.223922 0.629733 0.470516 -1.020974 -0.016356 0.011792 -0.057225 0.060674 0.026483 -0.061205 -0.004377 0.101477 -0.197343 -0.087997 -0.022925 0.110922 9.274588 6.030604 -1.109309 3.541866 9.098548 -0.124914 12.694612 0.022854 64 C 9.107557 6.838731 5.508401 -0.016451 34.570515 0.43135223E+03 0.10043798E+05 9.202704 6.905629 0.096834 2.044826 0.999359 26.800123 74.776929 0.634504 0.414577 -1.073591 0.017274 -0.003596 0.042924 0.046410 -0.005448 -0.008965 -0.000859 -0.000631 -0.018824 -0.012622 0.001735 0.010887 10.943990 7.313782 -0.835061 4.953792 9.556644 -0.936802 15.961545 -0.000224 65 C 9.200044 5.575174 6.088017 -0.103464 30.487409 0.41240940E+03 0.95668262E+04 8.470051 6.786744 0.181715 2.036335 0.999714 28.657848 81.785217 0.630436 0.418818 -1.062881 0.008334 0.014437 0.016466 0.023431 0.003777 -0.005543 0.016972 -0.011403 -0.057412 -0.027475 0.005133 0.022342 9.410264 6.663697 -0.888205 3.730974 9.003054 -1.191512 12.564039 0.002836 66 C 9.433645 7.943211 6.251674 -0.097884 30.305531 0.41219255E+03 0.95987567E+04 8.532168 6.859350 -0.025235 1.972892 0.999540 28.962412 83.900250 0.614461 0.428053 -1.052893 -0.000519 -0.016112 0.014950 0.021986 -0.000445 -0.012506 -0.011112 -0.009755 -0.062082 -0.028257 0.009007 0.019249 9.466032 6.797406 -0.537963 3.662680 8.878511 -0.326294 12.722178 0.001927 67 C 6.678118 10.453188 6.791740 0.625676 24.404511 0.23589238E+03 0.48151785E+04 7.740214 5.445780 0.039756 2.079268 0.999513 21.762568 60.544091 0.636458 0.471452 -1.019809 0.017424 0.056341 -0.041476 0.072098 -0.039687 0.056838 0.022275 0.139074 -0.125257 -0.092909 -0.024047 0.116957 9.372739 5.219388 2.023119 -2.142703 12.025947 -1.009453 10.872884 0.019333 68 C 6.138456 9.404088 7.709579 -0.035796 35.496668 0.42413246E+03 0.98269403E+04 9.281549 6.792515 0.179534 2.066903 0.999417 26.881206 74.639938 0.648035 0.407935 -1.078721 -0.020997 -0.037104 0.027063 0.050497 0.006188 0.008477 0.004108 0.000838 0.019374 -0.010173 -0.003907 0.014079 11.057581 7.012688 2.468865 -3.910194 14.301448 -2.066789 11.858608 -0.000481 69 C 6.169920 8.072903 7.344080 -0.094852 33.035671 0.44884712E+03 0.10711981E+05 9.164955 7.240454 -0.218024 1.909982 0.998816 29.751754 88.178981 0.585963 0.437990 -1.043483 -0.020737 0.002016 0.020733 0.029393 -0.012811 0.007111 0.010198 0.022316 0.037622 -0.027049 0.010001 0.017048 10.300130 7.618033 2.272282 -3.392743 13.139271 -1.147956 10.143085 0.001690 70 C 5.626443 7.112777 8.169181 -0.103792 31.311716 0.42299388E+03 0.99212203E+04 8.734120 6.949229 -0.016842 1.974168 0.999487 29.243916 85.217184 0.609965 0.428125 -1.052103 -0.000822 0.023667 0.002652 0.023829 -0.012149 0.019502 0.009350 -0.004329 -0.050563 -0.032663 0.010594 0.022069 9.726230 7.863948 2.232979 -4.049351 10.534739 -1.322416 10.780003 0.001877 71 C 14.546157 7.467498 9.358418 -0.016583 35.421538 0.42020937E+03 0.97079051E+04 9.294681 6.766860 0.132790 2.051953 0.999370 26.726851 73.965887 0.648793 0.408639 -1.078872 0.023451 0.028151 -0.026405 0.045162 -0.008010 0.013514 0.005394 0.007522 0.017123 -0.018318 0.001235 0.017083 11.183299 8.857932 3.677476 -4.929410 13.330050 -2.114574 11.361914 0.004938 72 C 14.525182 8.790653 9.715734 -0.100450 32.103551 0.41308420E+03 0.96064167E+04 8.808632 6.818759 0.063629 1.996987 0.999693 28.908366 83.167940 0.623993 0.422088 -1.058606 0.010843 0.002437 -0.022796 0.025361 -0.008607 -0.002381 0.017236 0.024856 0.037461 -0.027757 0.005487 0.022270 9.896950 7.258140 2.786678 -3.292716 13.129000 -1.002298 9.303712 0.001954 73 C 15.103937 9.762196 8.912454 -0.100099 33.921775 0.42434227E+03 0.99502837E+04 9.205767 6.963055 -0.048657 1.963289 0.999475 29.156778 84.660565 0.609638 0.428464 -1.053003 -0.001631 -0.032111 0.003809 0.032377 -0.005566 0.014022 0.015540 0.002509 -0.025916 -0.026244 0.009947 0.016297 10.479676 7.398397 2.538560 -3.756322 12.852378 -0.568777 11.188251 0.002210 74 C 13.815801 6.445760 10.197157 0.614945 23.248281 0.24813153E+03 0.51212817E+04 7.510981 5.592552 -0.048189 2.044260 0.999395 22.034750 61.320070 0.627827 0.472682 -1.020774 -0.020299 -0.048651 0.047064 0.070668 -0.052632 0.069497 -0.008580 0.090402 -0.024264 -0.076838 -0.034640 0.111478 8.842952 6.950449 2.544450 -3.266348 10.371556 -0.751000 9.206850 0.019001 75 C 8.606027 12.218286 2.713968 0.594688 24.217029 0.24887585E+03 0.51453620E+04 7.723580 5.587922 -0.034352 2.044799 0.999509 22.279461 62.245920 0.629686 0.470489 -1.020995 -0.016755 -0.011203 0.057489 0.060920 -0.027928 0.060743 -0.004072 0.102754 -0.199846 -0.088428 -0.023532 0.111960 9.277647 6.032578 1.110125 -3.543372 9.101363 -0.126007 12.698998 0.022869 76 C 9.107550 12.353389 1.310615 -0.017417 34.598893 0.43178029E+03 0.10056087E+05 9.206183 6.907979 0.097660 2.044961 0.999343 26.815867 74.825318 0.634555 0.414448 -1.073693 0.016641 0.003861 -0.042373 0.045687 0.005668 0.008889 -0.001223 -0.000885 -0.016957 -0.012513 0.001856 0.010657 10.948491 7.317263 0.835786 -4.956768 9.558860 -0.937730 15.969349 -0.000198 77 C 4.432684 1.117432 0.730999 -0.103961 30.520787 0.41300214E+03 0.95845333E+04 8.478306 6.793576 0.182783 2.036452 0.999716 28.675901 81.868042 0.629813 0.419060 -1.062671 0.008594 -0.015014 -0.016306 0.023774 -0.003340 0.005619 0.016720 -0.011919 -0.056773 -0.027086 0.004816 0.022270 9.419554 6.671048 0.890234 -3.735506 9.010376 -1.194280 12.577239 0.002812 78 C 9.433635 11.248910 0.567342 -0.095349 30.229798 0.41084848E+03 0.95595798E+04 8.519473 6.849652 -0.021709 1.974702 0.999547 28.913066 83.720851 0.614699 0.428239 -1.052786 -0.000519 0.015525 -0.014390 0.021174 0.000728 0.012865 -0.010894 -0.011496 -0.064347 -0.029054 0.009076 0.019978 9.451476 6.786859 0.536598 -3.655802 8.866167 -0.325870 12.701401 0.001905 79 O 7.520019 4.949124 0.385956 -0.580051 46.034390 0.58570826E+03 0.14390992E+05 10.201230 7.471389 0.067707 2.074184 0.995061 27.967097 74.424111 0.697500 0.357398 -1.139780 0.013561 -0.045494 0.006273 0.047885 0.001065 -0.038703 0.014249 0.007446 -0.118875 -0.060330 0.017367 0.042964 12.462698 6.175506 -2.431868 -0.104174 19.861597 4.261496 11.350990 0.065506 80 O 10.607374 7.436332 10.225796 -0.541273 33.520379 0.48501911E+03 0.11343397E+05 8.196150 6.748543 0.517757 2.232151 0.997074 26.750075 68.959413 0.743754 0.352121 -1.146517 0.004452 0.002463 -0.033422 0.033807 0.022601 -0.014611 0.057355 0.016204 -0.058039 -0.074393 0.022724 0.051670 9.196193 5.952356 0.089004 1.748967 10.704336 3.984655 10.931886 0.036221 81 O 10.741813 5.265973 9.980312 -0.604173 41.184549 0.58532401E+03 0.14410986E+05 9.521622 7.516429 0.036589 2.048282 0.995237 28.730895 77.089045 0.687307 0.361958 -1.133667 -0.046208 0.012286 -0.031605 0.057315 0.007732 -0.028345 -0.042454 -0.006358 -0.158701 -0.076344 0.018090 0.058254 11.128093 8.093295 -3.713827 2.540817 15.054332 -3.846531 10.236652 0.058162 82 O 12.054745 4.357794 12.440613 -0.573497 44.791547 0.63798416E+03 0.16007766E+05 10.039679 7.852534 0.015019 2.048126 0.995018 28.395015 76.261695 0.673510 0.362444 -1.136239 0.020774 -0.023564 0.035603 0.047480 0.031332 -0.003984 0.019138 0.118053 0.011842 -0.073714 0.008851 0.064863 11.752152 6.595730 0.100147 2.439073 9.842939 1.073444 18.817789 0.063986 83 O 5.350881 11.092413 2.930813 -0.562157 33.181363 0.49176312E+03 0.11556298E+05 8.123650 6.807902 0.422171 2.193910 0.996610 27.191376 70.571771 0.737465 0.353429 -1.143929 -0.035368 0.022963 0.010024 0.043344 0.025369 -0.062577 0.021097 -0.021077 -0.080943 -0.085866 0.031447 0.054419 9.074153 6.505135 -2.767971 0.420863 14.272115 0.693729 6.445208 0.049092 84 O 15.255531 12.657028 4.473274 -0.583367 34.543879 0.52231759E+03 0.12491399E+05 8.397230 7.062380 0.178775 2.101505 0.996688 27.972243 73.828785 0.715206 0.358095 -1.137381 -0.040799 -0.014468 -0.017585 0.046723 0.053581 -0.000705 0.006205 0.067145 0.105021 -0.081020 0.034774 0.046246 9.364828 8.548626 0.004876 4.671677 6.535572 0.786784 13.010286 0.055044 85 O 2.752680 1.743481 6.433060 -0.579845 46.022232 0.58553373E+03 0.14385466E+05 10.199058 7.469945 0.069574 2.074836 0.995007 27.963896 74.409592 0.697622 0.357367 -1.139818 0.013740 0.045668 -0.005719 0.048032 -0.000832 0.038633 0.014037 0.007788 -0.118164 -0.059990 0.016963 0.043028 12.459953 6.174366 2.431362 0.104349 19.857684 4.260185 11.347809 0.065503 86 O 15.374725 12.641484 10.231252 -0.540856 33.501928 0.48469168E+03 0.11333705E+05 8.192781 6.745994 0.516559 2.231798 0.997059 26.742881 68.932280 0.743947 0.352093 -1.146552 0.003587 -0.001961 0.033860 0.034106 -0.023385 0.013879 0.057864 0.015286 -0.058306 -0.074717 0.021786 0.052931 9.192197 5.950100 -0.089135 -1.747984 10.699397 3.982749 10.927093 0.036202 87 O 10.741813 2.312328 10.476736 -0.603310 41.162493 0.58490937E+03 0.14398376E+05 9.519275 7.514425 0.031415 2.047042 0.995193 28.719090 77.053554 0.687301 0.362021 -1.133606 -0.046061 -0.012702 0.032075 0.057548 -0.007807 0.028184 -0.042534 -0.006803 -0.156855 -0.075845 0.017627 0.058218 11.125511 8.091166 3.713004 -2.539789 15.051660 -3.846336 10.233707 0.058151 88 O 12.054737 3.220507 8.016435 -0.573743 44.776884 0.63771591E+03 0.15999182E+05 10.037332 7.850768 0.018202 2.049347 0.995108 28.389204 76.239016 0.673608 0.362433 -1.136259 0.020692 0.023609 -0.034888 0.046933 -0.031105 0.004485 0.019071 0.117386 0.011033 -0.073253 0.008665 0.064588 11.749457 6.594664 -0.100356 -2.438659 9.840775 1.073234 18.812931 0.064092 89 O 5.350882 8.099707 3.888203 -0.562901 33.247042 0.49294930E+03 0.11592005E+05 8.137131 6.818374 0.419561 2.192916 0.996613 27.212477 70.667385 0.736477 0.353664 -1.143655 -0.034828 -0.022702 -0.009632 0.042675 -0.025880 0.062452 0.020457 -0.020757 -0.080384 -0.085552 0.030717 0.054834 9.090060 6.516556 2.774682 -0.422598 14.297999 0.693897 6.455624 0.049197 90 O 5.720825 6.535092 2.345742 -0.584710 34.549613 0.52245766E+03 0.12495310E+05 8.397350 7.062697 0.179350 2.101583 0.996733 27.977791 73.839764 0.715301 0.358032 -1.137456 -0.041015 0.013891 0.016623 0.046385 -0.053497 0.001072 0.005965 0.066230 0.102951 -0.080362 0.034268 0.046094 9.364745 8.548250 -0.005201 -4.671182 6.536136 0.787614 13.009849 0.054910 91 O 11.549409 8.436087 13.252076 -0.580036 46.033691 0.58569879E+03 0.14390692E+05 10.201105 7.471311 0.067729 2.074193 0.995061 27.966917 74.423301 0.697506 0.357397 -1.139782 -0.013564 0.045495 -0.006281 0.047887 0.001063 -0.038702 0.014245 0.007445 -0.118866 -0.060325 0.017364 0.042961 12.462531 6.175435 -2.431822 -0.104174 19.861317 4.261443 11.350839 0.065496 92 O 8.462054 5.948879 3.412236 -0.541281 33.520094 0.48501415E+03 0.11343256E+05 8.196129 6.748530 0.517710 2.232141 0.997074 26.749879 68.958906 0.743751 0.352124 -1.146515 -0.004447 -0.002474 0.033426 0.033811 0.022600 -0.014612 0.057351 0.016209 -0.058049 -0.074391 0.022727 0.051664 9.196167 5.952341 0.089003 1.748959 10.704312 3.984640 10.931847 0.036215 93 O 8.327615 8.119238 3.657720 -0.604180 41.184417 0.58532184E+03 0.14410919E+05 9.521609 7.516421 0.036553 2.048272 0.995237 28.730829 77.088829 0.687306 0.361958 -1.133667 0.046214 -0.012278 0.031613 0.057322 0.007735 -0.028344 -0.042454 -0.006358 -0.158706 -0.076344 0.018089 0.058255 11.128079 8.093280 -3.713818 2.540809 15.054319 -3.846518 10.236637 0.058158 94 O 7.014683 9.027417 1.197419 -0.573508 44.791859 0.63798998E+03 0.16007951E+05 10.039730 7.852575 0.014990 2.048115 0.995017 28.395136 76.262163 0.673508 0.362445 -1.136238 -0.020777 0.023572 -0.035607 0.047489 0.031332 -0.003983 0.019137 0.118051 0.011833 -0.073711 0.008848 0.064863 11.752209 6.595759 0.100148 2.439079 9.843007 1.073464 18.817860 0.063982 95 O 13.718547 2.292798 10.707219 -0.562155 33.181004 0.49175689E+03 0.11556111E+05 8.123585 6.807854 0.422189 2.193918 0.996611 27.191238 70.571207 0.737469 0.353428 -1.143930 0.035374 -0.022958 -0.010021 0.043345 0.025372 -0.062579 0.021099 -0.021075 -0.080946 -0.085869 0.031448 0.054421 9.074074 6.505076 -2.767928 0.420858 14.271981 0.693732 6.445165 0.049092 96 O 3.813897 0.728183 9.164758 -0.583389 34.543803 0.52231631E+03 0.12491371E+05 8.397270 7.062415 0.178698 2.101487 0.996688 27.972049 73.828479 0.715197 0.358100 -1.137376 0.040805 0.014466 0.017575 0.046725 0.053580 -0.000713 0.006208 0.067146 0.105022 -0.081020 0.034777 0.046243 9.364871 8.548666 0.004876 4.671699 6.535608 0.786790 13.010339 0.055048 97 O 6.782048 11.641730 7.204972 -0.579846 46.022405 0.58553578E+03 0.14385531E+05 10.199085 7.469959 0.069578 2.074836 0.995007 27.963942 74.409771 0.697621 0.357367 -1.139818 -0.013741 -0.045666 0.005720 0.048030 -0.000833 0.038634 0.014040 0.007788 -0.118172 -0.059994 0.016965 0.043029 12.459991 6.174382 2.431378 0.104350 19.857759 4.260187 11.347833 0.065511 98 O 3.694703 0.743727 3.406780 -0.540851 33.502364 0.48469929E+03 0.11333924E+05 8.192825 6.746025 0.516605 2.231806 0.997059 26.743149 68.933027 0.743949 0.352091 -1.146555 -0.003591 0.001955 -0.033862 0.034108 -0.023387 0.013879 0.057867 0.015284 -0.058298 -0.074719 0.021784 0.052935 9.192251 5.950131 -0.089137 -1.748000 10.699455 3.982780 10.927167 0.036207 99 O 8.327615 11.072883 3.161296 -0.603308 41.162585 0.58491082E+03 0.14398422E+05 9.519289 7.514434 0.031432 2.047048 0.995193 28.719115 77.053675 0.687301 0.362021 -1.133605 0.046057 0.012708 -0.032074 0.057545 -0.007805 0.028185 -0.042536 -0.006804 -0.156850 -0.075846 0.017628 0.058218 11.125527 8.091180 3.713013 -2.539795 15.051681 -3.846346 10.233720 0.058153 100 O 7.014691 10.164704 5.621597 -0.573742 44.776773 0.63771344E+03 0.15999109E+05 10.037335 7.850767 0.018184 2.049344 0.995108 28.389124 76.238849 0.673606 0.362435 -1.136258 -0.020693 -0.023606 0.034886 0.046931 -0.031105 0.004485 0.019073 0.117390 0.011043 -0.073257 0.008669 0.064588 11.749467 6.594668 -0.100352 -2.438669 9.840766 1.073206 18.812966 0.064091 101 O 13.718546 5.285504 9.749829 -0.562918 33.247671 0.49296019E+03 0.11592335E+05 8.137262 6.818473 0.419506 2.192896 0.996613 27.212666 70.668292 0.736467 0.353666 -1.143652 0.034823 0.022705 0.009635 0.042673 -0.025881 0.062449 0.020454 -0.020754 -0.080383 -0.085547 0.030713 0.054834 9.090218 6.516670 2.774760 -0.422610 14.298267 0.693893 6.455716 0.049194 102 O 13.348603 6.850119 11.292290 -0.584678 34.549523 0.52245602E+03 0.12495249E+05 8.397277 7.062637 0.179436 2.101604 0.996734 27.977929 73.839824 0.715312 0.358027 -1.137462 0.040999 -0.013897 -0.016636 0.046377 -0.053498 0.001061 0.005961 0.066226 0.102952 -0.080361 0.034265 0.046097 9.364661 8.548169 -0.005203 -4.671132 6.536076 0.787608 13.009738 0.054913 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 29.999997 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= 57383 The rms potential error without charges in kcal/mol is= 4.11773 The rms potential error with partial charges in kcal/mol is= 0.74184 The RRMSE value at monopole order= 0.18016 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.74279 The RRMSE value at monopole order with cloud penetration is= 0.18039 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.56599 The RRMSE value at dipole order= 0.13745 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.56120 The RRMSE value at dipole order with cloud penetration= 0.13629 ****************************************************** 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.