308 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.316000 0.000000 0.000000 }, { -2.845346 16.286316 0.000000 }, { 0.000000 0.000000 32.023000 }] Mn 3.758299 9.795568 2.263386 1.033092 Mn 0.222479 10.181228 2.358494 1.097436 Mn -0.710318 14.633906 18.274886 1.033170 Mn 2.825502 14.248246 18.369994 1.097997 Mn 0.712355 6.490748 29.759614 1.032998 Mn 4.248175 6.105088 29.664506 1.097940 Mn 5.180972 1.652410 13.748114 1.032990 Mn 1.645152 2.038070 13.653006 1.098016 Mn -1.422673 8.143158 0.000000 1.133189 Mn 0.000000 0.000000 16.011500 1.133182 Mn 2.235327 8.143158 0.000000 1.094650 Mn 3.658000 0.000000 16.011500 1.094662 H -1.086810 12.506262 0.096069 0.121481 H -2.064903 14.252155 30.956634 0.117697 H -0.719468 12.727756 27.478936 0.110128 H 0.455546 11.094238 28.660585 0.117856 H 1.777670 8.208303 2.481782 0.437983 H 4.032598 9.999798 31.933336 0.435356 H 6.411772 0.770343 29.083289 0.109576 H -0.168431 2.848477 29.823020 0.118048 H 3.638753 1.542314 29.714142 0.118190 H 0.054115 15.724438 29.054468 0.112242 H 0.544585 6.346777 3.167075 0.119564 H 1.937522 5.576435 4.861091 0.114437 H -0.504014 7.244153 7.618272 0.122880 H 5.386534 7.949351 5.927457 0.119152 H -0.307335 4.367990 7.563833 0.115383 H 5.857956 3.240977 9.257849 0.121761 H 1.058718 4.840293 11.992613 0.115351 H 2.135860 6.032451 10.314608 0.112648 H 4.134791 11.923212 16.107569 0.121461 H 5.112884 10.177319 14.945134 0.117694 H 3.767449 11.701718 11.467436 0.110175 H 2.592435 13.335236 12.649085 0.117881 H 1.270311 16.221171 18.493283 0.438029 H -0.984617 14.429676 15.921836 0.435370 H -0.518445 7.372815 13.071789 0.109586 H 6.061758 5.294681 13.811520 0.118054 H 2.254574 6.600844 13.702642 0.118195 H 2.993866 8.705036 13.042968 0.112249 H 5.348742 1.796381 19.178575 0.119548 H 3.955805 2.566723 20.872591 0.114437 H 6.397341 0.899005 23.629772 0.122934 H 0.506793 0.193807 21.938957 0.119171 H 6.200662 3.775168 23.575333 0.115336 H 0.035371 4.902181 25.269349 0.121743 H 4.834609 3.302865 28.004114 0.115385 H 3.757467 2.110707 26.326108 0.112657 H 5.557464 3.780054 31.926931 0.121465 H 6.535557 2.034161 1.066366 0.117696 H 5.190122 3.558560 4.544064 0.110138 H 4.015108 5.192078 3.362415 0.117864 H 2.692984 8.078013 29.541217 0.438000 H 0.438056 6.286518 0.089664 0.435349 H -1.941118 15.515973 2.939711 0.109576 H 4.639085 13.437839 2.199980 0.118051 H 0.831901 14.744002 2.308858 0.118188 H 4.416539 0.561878 2.968532 0.112236 H 3.926069 9.939539 28.855925 0.119574 H 2.533132 10.709881 27.161909 0.114442 H 4.974668 9.042163 24.404728 0.122880 H -0.915880 8.336965 26.095543 0.119150 H 4.777989 11.918326 24.459167 0.115388 H -1.387302 13.045339 22.765151 0.121763 H 3.411936 11.446023 20.030386 0.115353 H 2.334794 10.253865 21.708392 0.112650 H 0.335863 4.363104 15.915431 0.121478 H -0.642230 6.108997 17.077866 0.117699 H 0.703205 4.584598 20.555564 0.110167 H 1.878219 2.951080 19.373915 0.117875 H 3.200343 0.065145 13.529718 0.438018 H 5.455271 1.856640 16.101164 0.435357 H 4.989099 8.913501 18.951211 0.109588 H -1.591104 10.991635 18.211480 0.118052 H 2.216080 9.685472 18.320358 0.118198 H 1.476788 7.581280 18.980032 0.112254 H -0.878088 14.489935 12.844425 0.119538 H 0.514849 13.719593 11.150409 0.114433 H -1.926687 15.387311 8.393228 0.122933 H 3.963861 16.092509 10.084043 0.119172 H -1.730008 12.511148 8.447667 0.115332 H 4.435283 11.384135 6.753651 0.121742 H -0.363955 12.983451 4.018886 0.115386 H 0.713187 14.175609 5.696892 0.112654 C 0.410764 10.475358 31.259572 0.603582 C -0.208755 11.621915 30.508312 -0.029428 C -0.983208 12.566521 31.191683 -0.089994 C -1.596303 13.592559 30.489098 -0.142395 C -1.526762 13.659333 29.086491 0.101207 C -0.770070 12.703326 28.412727 -0.145229 C -0.084262 11.704975 29.118194 -0.091802 C -2.333367 14.787975 28.397676 -0.299410 C -2.079219 14.874292 26.861853 0.688392 C 3.466031 14.465506 28.600382 0.691030 C -1.933730 16.177198 28.975051 0.093605 C 0.009701 0.920177 29.212982 -0.148840 C 0.450797 2.172595 29.644011 -0.087694 C 1.821730 2.420147 29.807649 -0.023983 C 2.724662 1.389223 29.589252 -0.091412 C 2.282793 0.128662 29.185442 -0.138241 C 2.267580 3.833799 30.141969 0.601138 C 5.652675 7.858147 3.287481 0.572220 C -0.817505 7.258811 4.369538 -0.040532 C 0.335954 6.527555 4.059556 -0.096157 C 1.172667 6.068281 5.074685 -0.137386 C 0.873927 6.341891 6.415488 0.100743 C -0.294530 7.058489 6.724190 -0.137101 C -1.141445 7.496591 5.710662 -0.088100 C 1.820907 5.959163 7.582726 -0.295928 C 2.883328 4.898924 7.169950 0.690059 C 2.566917 7.266954 8.008952 0.689395 C 1.038592 5.323997 8.760852 0.091545 C -0.040221 4.472222 8.455353 -0.142295 C 6.595157 3.778425 9.467600 -0.081671 C -0.289201 3.895687 10.792391 -0.032481 C 0.780102 4.747461 11.104616 -0.105752 C 1.429793 5.459173 10.096852 -0.131772 C 6.363737 3.084628 11.867724 0.583476 C 2.637217 13.954116 15.248072 0.603605 C 3.256736 12.807559 14.496812 -0.029450 C 4.031189 11.862953 15.180183 -0.090023 C 4.644284 10.836915 14.477598 -0.142400 C 4.574743 10.770141 13.074991 0.101227 C 3.818051 11.726148 12.401227 -0.145183 C 3.132243 12.724499 13.106694 -0.091759 C 5.381348 9.641499 12.386176 -0.299412 C 5.127200 9.555182 10.850353 0.688380 C -0.418050 9.963968 12.588882 0.691025 C 4.981711 8.252276 12.963551 0.093606 C 5.883626 7.222981 13.201482 -0.148827 C 5.442530 5.970563 13.632511 -0.087680 C 4.071597 5.723011 13.796149 -0.023976 C 3.168665 6.753935 13.577752 -0.091402 C 3.610534 8.014496 13.173942 -0.138239 C 3.625747 4.309359 14.130469 0.601137 C 0.240652 0.285011 19.298981 0.572242 C 6.710832 0.884347 20.381038 -0.040586 C 5.557373 1.615603 20.071056 -0.096190 C 4.720660 2.074877 21.086185 -0.137396 C 5.019400 1.801267 22.426988 0.100795 C 6.187857 1.084669 22.735690 -0.137042 C 7.034772 0.646567 21.722162 -0.088089 C 4.072420 2.183995 23.594226 -0.295930 C 3.009999 3.244234 23.181450 0.690058 C 3.326410 0.876204 24.020452 0.689392 C 4.854735 2.819161 24.772352 0.091494 C 5.933548 3.670936 24.466853 -0.142358 C -0.701830 4.364733 25.479100 -0.081687 C 6.182528 4.247471 26.803891 -0.032432 C 5.113225 3.395697 27.116116 -0.105699 C 4.463534 2.683985 26.108352 -0.131751 C -0.470410 5.058530 27.879224 0.583459 C 4.059890 5.810958 0.763428 0.603600 C 4.679409 4.664401 1.514688 -0.029442 C 5.453862 3.719795 0.831317 -0.090010 C 6.066957 2.693757 1.533902 -0.142395 C 5.997416 2.626983 2.936509 0.101225 C 5.240724 3.582990 3.610273 -0.145211 C 4.554916 4.581341 2.904806 -0.091777 C 6.804021 1.498341 3.625324 -0.299410 C 6.549873 1.412024 5.161147 0.688390 C 1.004623 1.820810 3.422618 0.691031 C 6.404384 0.109118 3.047949 0.093596 C 4.460953 15.366139 2.810018 -0.148844 C 4.019857 14.113721 2.378989 -0.087695 C 2.648924 13.866169 2.215351 -0.023979 C 1.745992 14.897093 2.433748 -0.091418 C 2.187861 16.157654 2.837558 -0.138252 C 2.203074 12.452517 1.881031 0.601122 C -1.182021 8.428169 28.735519 0.572226 C 5.288159 9.027505 27.653462 -0.040547 C 4.134700 9.758761 27.963444 -0.096151 C 3.297987 10.218035 26.948315 -0.137380 C 3.596727 9.944425 25.607512 0.100739 C 4.765184 9.227827 25.298810 -0.137105 C 5.612099 8.789725 26.312338 -0.088107 C 2.649747 10.327153 24.440274 -0.295929 C 1.587326 11.387392 24.853050 0.690059 C 1.903737 9.019362 24.014048 0.689394 C 3.432062 10.962319 23.262148 0.091553 C 4.510875 11.814094 23.567647 -0.142287 C -2.124503 12.507891 22.555400 -0.081664 C 4.759855 12.390629 21.230609 -0.032486 C 3.690552 11.538855 20.918384 -0.105747 C 3.040861 10.827143 21.926148 -0.131769 C -1.893083 13.201688 20.155276 0.583481 C 1.833437 2.332200 16.774928 0.603600 C 1.213918 3.478757 17.526188 -0.029438 C 0.439465 4.423363 16.842817 -0.089993 C -0.173630 5.449401 17.545402 -0.142393 C -0.104089 5.516175 18.948009 0.101214 C 0.652603 4.560168 19.621773 -0.145198 C 1.338411 3.561817 18.916306 -0.091777 C -0.910694 6.644817 19.636824 -0.299413 C -0.656546 6.731134 21.172647 0.688381 C 4.888704 6.322348 19.434118 0.691023 C -0.511057 8.034040 19.059449 0.093618 C -1.412972 9.063335 18.821518 -0.148819 C -0.971876 10.315753 18.390489 -0.087672 C 0.399057 10.563305 18.226851 -0.023981 C 1.301989 9.532381 18.445248 -0.091387 C 0.860120 8.271820 18.849058 -0.138229 C 0.844907 11.976957 17.892531 0.601162 C 4.230002 16.001305 12.724019 0.572235 C -2.240178 15.401969 11.641962 -0.040586 C -1.086719 14.670713 11.951944 -0.096204 C -0.250006 14.211439 10.936815 -0.137399 C -0.548746 14.485049 9.596012 0.100796 C -1.717203 15.201647 9.287310 -0.137042 C -2.564118 15.639749 10.300838 -0.088086 C 0.398234 14.102321 8.428774 -0.295929 C 1.460655 13.042082 8.841550 0.690059 C 1.144244 15.410112 8.002548 0.689393 C -0.384081 13.467155 7.250648 0.091490 C -1.462894 12.615380 7.556147 -0.142364 C 5.172484 11.921583 6.543900 -0.081694 C -1.711874 12.038845 5.219109 -0.032416 C -0.642571 12.890619 4.906884 -0.105691 C 0.007120 13.602331 5.914648 -0.131759 C 4.941064 11.227786 4.143776 0.583433 O 1.476498 9.957291 30.890987 -0.521459 O -0.287469 10.041491 0.243375 -0.636298 O 1.402459 4.635737 30.571077 -0.575565 O 3.497135 4.115878 29.927735 -0.584125 O -1.047168 8.188108 2.198699 -0.645719 O 4.437358 8.085016 3.486664 -0.515288 O 5.159529 2.732844 11.725542 -0.528353 O -0.288823 2.754505 12.909432 -0.611923 O 1.862997 8.900797 2.053635 -0.942602 O 4.103005 9.211540 0.245616 -0.928284 O 1.571483 14.472183 14.879487 -0.521416 O 3.335450 14.387983 16.254875 -0.636374 O 4.490868 3.507421 14.559577 -0.575587 O 2.396192 4.027280 13.916235 -0.584122 O 4.095149 16.241366 18.210199 -0.645784 O 1.455969 0.058142 19.498164 -0.515258 O 0.733798 5.410314 27.737042 -0.528374 O 6.182150 5.388653 28.920932 -0.611879 O 1.184984 15.528677 18.065135 -0.942645 O -1.055024 15.217934 16.257116 -0.928262 O 2.994156 6.329025 1.132013 -0.521419 O 4.758123 6.244825 31.779625 -0.636358 O 3.068195 11.650579 1.451923 -0.575590 O 0.973519 12.170438 2.095265 -0.584069 O 5.517822 8.098208 29.824301 -0.645756 O 0.033296 8.201300 28.536336 -0.515262 O -0.688875 13.553472 20.297458 -0.528343 O 4.759477 13.531811 19.113568 -0.611904 O 2.607657 7.385519 29.969365 -0.942647 O 0.367649 7.074776 31.777384 -0.928272 O 2.899171 1.814133 17.143513 -0.521434 O 1.135204 1.898333 15.768125 -0.636353 O -0.020214 12.778895 17.463423 -0.575579 O 2.074462 12.259036 18.106765 -0.584098 O 0.375505 0.044950 13.812801 -0.645801 O 3.014685 16.228174 12.524836 -0.515253 O 3.736856 10.876002 4.285958 -0.528386 O -1.711496 10.897663 3.102068 -0.611826 O 3.285670 0.757639 13.957865 -0.942650 O 5.525678 1.068382 15.765884 -0.928280 F 4.778214 13.780503 26.210185 -0.207046 F -0.758747 14.966799 26.600545 -0.202736 F -2.662059 15.940720 26.316822 -0.193841 F 3.213359 13.164718 28.335231 -0.211175 F 2.651888 15.185035 27.810054 -0.202091 F 3.074455 14.684231 29.863689 -0.196153 F 3.808965 5.396308 6.311093 -0.207214 F 2.315479 3.844385 6.575603 -0.194958 F 3.568587 4.431344 8.229271 -0.201922 F 3.647571 7.036177 8.759892 -0.204469 F 1.747879 8.073127 8.699368 -0.197226 F 2.978139 7.961728 6.932339 -0.205179 F -1.730233 10.648971 10.198685 -0.206977 F 3.806728 9.462675 10.589045 -0.202682 F 5.710040 8.488754 10.305322 -0.193766 F -0.165378 11.264756 12.323731 -0.211153 F 0.396093 9.244439 11.798554 -0.202039 F -0.026474 9.745243 13.852189 -0.196173 F 2.084362 2.746850 22.322593 -0.207250 F 3.577848 4.298773 22.587103 -0.194974 F 2.324740 3.711814 24.240771 -0.201878 F 2.245756 1.106981 24.771392 -0.204421 F 4.145448 0.070031 24.710868 -0.197184 F 2.915188 0.181430 22.943839 -0.205219 F -0.307560 2.505813 5.812815 -0.207042 F 5.229401 1.319517 5.422455 -0.202732 F 7.132713 0.345596 5.706178 -0.193832 F 1.257295 3.121598 3.687769 -0.211177 F 1.818766 1.101281 4.212946 -0.202081 F 1.396199 1.602085 2.159311 -0.196165 F 0.661689 10.890008 25.711907 -0.207208 F 2.155175 12.441931 25.447397 -0.194953 F 0.902067 11.854972 23.793729 -0.201926 F 0.823083 9.250139 23.263108 -0.204469 F 2.722775 8.213189 23.323632 -0.197225 F 1.492515 8.324588 25.090661 -0.205183 F 6.200887 5.637345 21.824315 -0.206979 F 0.663926 6.823641 21.433955 -0.202684 F -1.239386 7.797562 21.717678 -0.193771 F 4.636032 5.021560 19.699269 -0.211150 F 4.074561 7.041877 20.224446 -0.202046 F 4.497128 6.541073 18.170811 -0.196160 F 2.386292 13.539466 9.700407 -0.207254 F 0.892806 11.987543 9.435897 -0.194978 F 2.145914 12.574502 7.782229 -0.201874 F 2.224898 15.179335 7.251608 -0.204423 F 0.325206 16.216285 7.312132 -0.197187 F 1.555466 16.104886 9.079161 -0.205217 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 3.758299 9.795568 2.263386 1.033092 102.963072 0.23725260E+04 0.81104660E+05 19.471061 17.064462 0.086397 1.828254 0.999934 53.581074 157.821404 0.389283 0.460262 -1.090975 -0.020559 -0.007416 -0.024948 0.033167 0.033218 -0.019915 -0.017171 0.012030 0.031810 -0.039064 -0.008232 0.047296 22.649385 24.786174 -0.488248 6.987411 22.727931 4.228395 20.434051 4.685275 2 Mn 0.222479 10.181228 2.358494 1.097436 134.627043 0.33843401E+04 0.12471214E+06 20.867850 18.541031 0.020893 1.820166 0.999922 52.126884 152.415466 0.436361 0.380912 -1.159647 -0.018937 0.004392 -0.027643 0.033794 -0.034169 0.034422 -0.005687 0.057335 0.056445 -0.055438 -0.006444 0.061881 23.487668 28.558100 0.948887 -4.360597 22.911986 1.970490 18.992919 4.740208 3 Mn -0.710318 14.633906 18.274886 1.033170 102.967306 0.23726431E+04 0.81109328E+05 19.471191 17.064569 0.086517 1.828282 0.999934 53.581873 157.822275 0.389294 0.460245 -1.090990 0.020543 0.007431 -0.024957 0.033168 0.033260 0.019917 0.017181 0.011985 0.031729 -0.039088 -0.008241 0.047329 22.649516 24.786340 -0.488052 -6.987590 22.728097 -4.228450 20.434111 4.685120 4 Mn 2.825502 14.248246 18.369994 1.097997 134.583296 0.33829123E+04 0.12464505E+06 20.862606 18.536485 0.021286 1.820354 0.999921 52.118681 152.377317 0.436442 0.380886 -1.159679 0.018931 -0.004375 -0.027500 0.033672 -0.034164 -0.034490 0.005704 0.057313 0.056999 -0.055519 -0.006438 0.061957 23.481615 28.550222 0.948237 4.359454 22.906429 -1.969871 18.988193 4.741725 5 Mn 0.712355 6.490748 29.759614 1.032998 102.963443 0.23725411E+04 0.81105658E+05 19.471437 17.064777 0.086297 1.828213 0.999934 53.582371 157.827938 0.389269 0.460276 -1.090962 0.020551 0.007434 0.024953 0.033170 0.033258 -0.019875 -0.017160 0.011946 0.031757 -0.039087 -0.008195 0.047282 22.649825 24.786691 -0.488043 6.987670 22.728347 4.228575 20.434438 4.685402 6 Mn 4.248175 6.105088 29.664506 1.097940 134.592349 0.33831975E+04 0.12465825E+06 20.863479 18.537215 0.021314 1.820342 0.999921 52.120751 152.385275 0.436435 0.380884 -1.159680 0.018929 -0.004385 0.027545 0.033709 -0.034144 0.034481 -0.005707 0.057362 0.056900 -0.055498 -0.006452 0.061950 23.482656 28.551580 0.948397 -4.359630 22.907438 1.969949 18.988948 4.741756 7 Mn 5.180972 1.652410 13.748114 1.032990 102.964598 0.23725743E+04 0.81107021E+05 19.471514 17.064848 0.086329 1.828219 0.999934 53.582551 157.828344 0.389270 0.460274 -1.090964 -0.020552 -0.007426 0.024952 0.033169 0.033261 0.019896 0.017170 0.011984 0.031808 -0.039102 -0.008206 0.047309 22.649896 24.786687 -0.488118 -6.987683 22.728531 -4.228569 20.434471 4.685384 8 Mn 1.645152 2.038070 13.653006 1.098016 134.579681 0.33827985E+04 0.12463972E+06 20.862217 18.536161 0.021321 1.820370 0.999921 52.117900 152.373990 0.436447 0.380886 -1.159680 -0.018920 0.004378 0.027486 0.033655 -0.034146 -0.034522 0.005715 0.057351 0.057074 -0.055528 -0.006465 0.061993 23.481158 28.549558 0.948352 4.359335 22.906092 -1.969819 18.987824 4.741726 9 Mn -1.422673 8.143158 0.000000 1.133189 87.567975 0.19289483E+04 0.62932901E+05 17.793924 15.688813 -0.040245 1.809453 0.999897 51.439532 150.481259 0.392336 0.478510 -1.074975 0.000005 0.000002 0.000008 0.000010 -0.010549 -0.005160 -0.025858 0.066883 -0.055692 -0.048769 0.004396 0.044373 20.587955 22.209582 0.779918 -0.053572 18.321860 2.304479 21.232424 4.671698 10 Mn 0.000000 0.000000 16.011500 1.133182 87.566716 0.19289093E+04 0.62931396E+05 17.793849 15.688728 -0.040266 1.809447 0.999897 51.439583 150.481771 0.392334 0.478514 -1.074972 0.000001 -0.000002 -0.000018 0.000018 -0.010557 0.005161 0.025888 0.066857 -0.055764 -0.048797 0.004421 0.044375 20.587877 22.209404 0.779929 0.053594 18.321779 -2.304383 21.232446 4.671670 11 Mn 2.235327 8.143158 0.000000 1.094650 84.060629 0.19245809E+04 0.62662388E+05 17.349171 15.579910 0.042922 1.837856 0.999382 51.273130 149.121598 0.397750 0.472961 -1.079705 -0.000012 0.000011 -0.000004 0.000017 0.026797 -0.013240 0.018260 0.037777 0.049445 -0.048679 0.021165 0.027513 20.150890 23.565721 -0.398614 4.119610 18.456270 3.559737 18.430681 4.710150 12 Mn 3.658000 0.000000 16.011500 1.094662 84.060509 0.19245807E+04 0.62662364E+05 17.349135 15.579897 0.042909 1.837853 0.999382 51.272997 149.121063 0.397751 0.472960 -1.079706 0.000001 0.000009 -0.000012 0.000015 0.026806 0.013245 -0.018256 0.037793 0.049530 -0.048699 0.021169 0.027529 20.150817 23.565620 -0.398548 -4.119624 18.456210 -3.559739 18.430620 4.710110 13 H -1.086810 12.506262 0.096069 0.121481 0.956072 0.67463216E+01 0.64253895E+02 1.675538 1.572965 -1.071976 2.378919 0.996638 3.579178 10.274569 0.467597 1.375315 -0.687752 -0.007314 -0.001703 0.040576 0.041265 -0.007959 -0.005683 0.000701 -0.008099 0.037863 -0.015959 0.001579 0.014381 1.725403 1.396668 -0.066872 -0.060651 1.432206 -0.105503 2.347335 -0.000480 14 H -2.064903 14.252155 30.956634 0.117697 1.049376 0.79683306E+01 0.78590567E+02 1.738855 1.678072 -1.119158 2.351758 0.996642 3.597027 10.280687 0.468617 1.325211 -0.698821 -0.016223 0.026009 0.024002 0.038933 -0.009193 -0.003286 0.005104 -0.012518 0.028739 -0.015922 0.001699 0.014224 1.748063 1.625308 -0.361391 -0.171613 1.902713 0.192419 1.716166 0.000043 15 H -0.719468 12.727756 27.478936 0.110128 1.057118 0.80497896E+01 0.80414097E+02 1.804184 1.728056 -1.382757 2.217333 0.993768 3.940345 11.718959 0.440754 1.391114 -0.683370 0.004475 -0.004473 -0.037983 0.038507 -0.005620 -0.001365 0.002494 -0.003269 0.031015 -0.011030 -0.000075 0.011105 1.822295 1.499950 -0.117603 -0.019414 1.605278 -0.068337 2.361657 -0.000005 16 H 0.455546 11.094238 28.660585 0.117856 0.929879 0.66739944E+01 0.63657509E+02 1.667848 1.582523 -1.201353 2.316389 0.994606 3.686085 10.733627 0.456349 1.407166 -0.680996 0.025023 -0.025252 -0.021515 0.041554 -0.011705 -0.006122 0.002561 0.000305 0.010984 -0.013920 0.000194 0.013726 1.705997 1.695315 -0.341684 -0.252589 1.793014 0.229042 1.629660 -0.000115 17 H 1.777670 8.208303 2.481782 0.437983 0.349065 0.20828517E+01 0.15422238E+02 1.014358 1.006273 -1.427022 2.394822 0.999571 2.368240 6.876639 0.453745 1.823077 -0.614572 0.001328 -0.021270 0.010694 0.023844 -0.000140 0.004052 -0.003571 -0.008334 0.000254 -0.006943 0.000246 0.006697 1.024949 0.977717 0.032111 -0.032754 1.106438 -0.108833 0.990693 0.003167 18 H 4.032598 9.999798 31.933336 0.435356 0.408402 0.25603267E+01 0.19874567E+02 1.112001 1.104599 -1.381929 2.418981 0.999125 2.395052 7.019864 0.441529 1.787083 -0.620346 -0.001122 0.024457 -0.012721 0.027590 0.001136 0.000171 -0.007060 -0.012443 0.002029 -0.006839 -0.004005 0.010844 1.125218 1.048086 -0.024622 -0.002375 1.235949 -0.054178 1.091617 0.003075 19 H 6.411772 0.770343 29.083289 0.109576 1.028358 0.76461826E+01 0.74786383E+02 1.720507 1.645407 -1.195876 2.306916 0.995639 3.693960 10.581625 0.471623 1.327803 -0.697105 -0.038465 0.000544 -0.004239 0.038702 -0.004785 -0.000931 0.006132 0.014609 -0.037317 -0.015160 -0.000062 0.015222 1.733394 2.235383 0.138496 0.129910 1.598118 0.064957 1.366681 -0.000013 20 H -0.168431 2.848477 29.823020 0.118048 0.933897 0.65843458E+01 0.62335680E+02 1.648851 1.553688 -1.012207 2.403032 0.997242 3.574019 10.231323 0.470583 1.374821 -0.687766 -0.029250 0.027747 0.008055 0.041114 -0.005381 -0.003384 0.003152 0.012672 -0.033579 -0.012226 -0.002392 0.014618 1.691519 1.736535 -0.390043 -0.085022 1.924808 0.149363 1.413215 -0.000584 21 H 3.638753 1.542314 29.714142 0.118190 0.987914 0.70103387E+01 0.66570489E+02 1.638850 1.548484 -0.822932 2.492201 0.999432 3.347847 9.210300 0.502872 1.282643 -0.708702 0.038621 0.005758 0.004385 0.039293 -0.002082 0.003204 0.004094 0.017495 -0.035706 -0.013960 -0.001264 0.015224 1.663537 2.193902 0.159966 0.076556 1.460703 0.039652 1.336007 0.000000 22 H 0.054115 15.724438 29.054468 0.112242 1.075815 0.81133672E+01 0.80925983E+02 1.803036 1.717852 -1.359620 2.232939 0.993023 3.852291 11.318657 0.450213 1.363960 -0.689146 0.028181 -0.025950 -0.003521 0.038470 -0.004487 0.003720 0.004109 0.003820 -0.033997 -0.013468 0.002887 0.010580 1.829809 1.933470 -0.382641 -0.070846 2.140666 0.117406 1.415291 -0.000009 23 H 0.544585 6.346777 3.167075 0.119564 0.952350 0.68548114E+01 0.65292599E+02 1.650537 1.571424 -0.932372 2.445406 0.997769 3.481408 9.867634 0.476009 1.350898 -0.693542 0.009333 -0.011389 -0.039332 0.041998 -0.007076 -0.000626 0.004822 0.007894 0.034772 -0.014476 0.001503 0.012973 1.689645 1.462312 -0.038033 -0.144477 1.429626 0.059560 2.176998 -0.000419 24 H 1.937522 5.576435 4.861091 0.114437 0.960602 0.70014706E+01 0.67813495E+02 1.721679 1.634029 -1.305337 2.261996 0.993583 3.849721 11.421369 0.442199 1.430085 -0.675971 0.028580 -0.019649 -0.015933 0.038167 -0.010045 -0.005393 0.004782 0.008915 0.020399 -0.014449 0.000097 0.014353 1.755171 2.057659 -0.402212 -0.104061 1.630012 0.079840 1.577843 -0.000064 25 H -0.504014 7.244153 7.618272 0.122880 1.010335 0.75422694E+01 0.73891572E+02 1.740868 1.667314 -1.212357 2.313860 0.994758 3.666678 10.687566 0.452323 1.382179 -0.686657 -0.013879 0.010383 0.036327 0.040251 -0.010115 -0.004741 0.003931 0.008745 0.027843 -0.015680 0.001550 0.014130 1.761344 1.556909 -0.087814 -0.121825 1.451273 0.128928 2.275850 -0.000021 26 H 5.386534 7.949351 5.927457 0.119152 1.012410 0.74513402E+01 0.72747355E+02 1.737373 1.651945 -1.132682 2.345060 0.996165 3.681085 10.695374 0.456809 1.373372 -0.688061 -0.034339 0.018732 0.011314 0.040719 -0.013228 -0.000877 0.003724 0.002584 0.014308 -0.015907 0.003645 0.012262 1.758493 2.115382 -0.355336 -0.176788 1.614839 0.055798 1.545258 -0.000125 27 H -0.307335 4.367990 7.563833 0.115383 1.027186 0.75985895E+01 0.74905222E+02 1.781693 1.687899 -1.323754 2.252903 0.993403 3.858994 11.443513 0.441912 1.406019 -0.680777 -0.014313 -0.007907 -0.035514 0.039098 0.009584 0.005576 0.001627 0.012239 0.028411 -0.016171 0.002239 0.013932 1.822265 1.543055 0.095800 0.207850 1.519277 0.051532 2.404464 0.000047 28 H 5.857956 3.240977 9.257849 0.121761 1.062692 0.79012044E+01 0.77806106E+02 1.761441 1.676873 -1.055842 2.386572 0.996976 3.555057 10.170773 0.466066 1.334560 -0.697215 -0.034788 -0.022096 -0.010743 0.042589 0.011901 0.005223 0.002302 0.003380 0.008264 -0.013586 0.000135 0.013451 1.772908 1.992113 0.413734 0.161459 1.741601 0.049954 1.585011 -0.000019 29 H 1.058718 4.840293 11.992613 0.115351 0.979739 0.69761502E+01 0.67223413E+02 1.715022 1.607160 -1.256110 2.278555 0.995076 3.788910 11.059068 0.457792 1.388461 -0.683855 0.010843 0.006266 0.034455 0.036661 0.009885 -0.003359 0.003196 0.004849 0.023693 -0.015045 0.006072 0.008973 1.763149 1.545144 0.060662 0.282925 1.414983 0.022405 2.329319 -0.000101 30 H 2.135860 6.032451 10.314608 0.112648 1.042510 0.78531844E+01 0.77657253E+02 1.768702 1.693712 -1.247793 2.288539 0.994825 3.748228 10.947998 0.452174 1.369824 -0.688743 0.030281 0.020824 0.015055 0.039714 0.008545 0.005850 0.002321 0.004994 0.011280 -0.010997 -0.000728 0.011725 1.779881 1.930467 0.476486 0.109610 1.756156 0.070354 1.653021 -0.000048 31 H 4.134791 11.923212 16.107569 0.121461 0.956165 0.67471388E+01 0.64263446E+02 1.675620 1.573038 -1.071964 2.378899 0.996637 3.579386 10.275214 0.467597 1.375276 -0.687759 0.007315 0.001699 0.040570 0.041259 -0.007960 0.005682 -0.000703 -0.008100 0.037861 -0.015959 0.001579 0.014380 1.725489 1.396730 -0.066879 0.060653 1.432273 0.105515 2.347466 -0.000501 32 H 5.112884 10.177319 14.945134 0.117694 1.049414 0.79687195E+01 0.78595427E+02 1.738899 1.678114 -1.119232 2.351718 0.996641 3.597125 10.281062 0.468610 1.325213 -0.698820 0.016224 -0.026011 0.023997 0.038932 -0.009195 0.003286 -0.005105 -0.012517 0.028741 -0.015924 0.001699 0.014225 1.748107 1.625349 -0.361405 0.171615 1.902766 -0.192421 1.716208 0.000017 33 H 3.767449 11.701718 11.467436 0.110175 1.056974 0.80484169E+01 0.80397253E+02 1.804056 1.727939 -1.382720 2.217385 0.993768 3.940013 11.717885 0.440756 1.391161 -0.683362 -0.004475 0.004476 -0.037990 0.038514 -0.005616 0.001365 -0.002495 -0.003268 0.031021 -0.011027 -0.000080 0.011108 1.822165 1.499853 -0.117586 0.019415 1.605165 0.068324 2.361477 -0.000012 34 H 2.592435 13.335236 12.649085 0.117881 0.929777 0.66730599E+01 0.63646328E+02 1.667730 1.582416 -1.201276 2.316448 0.994608 3.685793 10.732563 0.456363 1.407174 -0.680996 -0.025024 0.025255 -0.021523 0.041560 -0.011705 0.006121 -0.002562 0.000307 0.010980 -0.013920 0.000193 0.013727 1.705873 1.695195 -0.341646 0.252564 1.792878 -0.229021 1.629546 -0.000124 35 H 1.270311 16.221171 18.493283 0.438029 0.349018 0.20825077E+01 0.15419175E+02 1.014299 1.006218 -1.427200 2.394775 0.999570 2.368099 6.876290 0.453736 1.823175 -0.614559 -0.001332 0.021273 0.010689 0.023845 -0.000140 -0.004053 0.003568 -0.008331 0.000254 -0.006943 0.000250 0.006694 1.024889 0.977666 0.032107 0.032750 1.106365 0.108816 0.990637 0.003158 36 H -0.984617 14.429676 15.921836 0.435370 0.408366 0.25600257E+01 0.19871637E+02 1.111937 1.104536 -1.381847 2.419038 0.999126 2.394899 7.019300 0.441540 1.787091 -0.620345 0.001120 -0.024455 -0.012728 0.027592 0.001134 -0.000170 0.007059 -0.012446 0.002031 -0.006840 -0.004004 0.010845 1.125152 1.048027 -0.024620 0.002374 1.235874 0.054174 1.091555 0.003063 37 H -0.518445 7.372815 13.071789 0.109586 1.028358 0.76461981E+01 0.74786689E+02 1.720516 1.645415 -1.195909 2.306905 0.995638 3.693982 10.581752 0.471618 1.327813 -0.697103 0.038466 -0.000547 -0.004246 0.038703 -0.004784 0.000931 -0.006131 0.014609 -0.037322 -0.015160 -0.000063 0.015222 1.733404 2.235396 0.138496 -0.129912 1.598127 -0.064957 1.366688 -0.000026 38 H 6.061758 5.294681 13.811520 0.118054 0.933901 0.65843872E+01 0.62336251E+02 1.648862 1.553698 -1.012246 2.403016 0.997242 3.574044 10.231453 0.470578 1.374831 -0.687764 0.029251 -0.027749 0.008047 0.041114 -0.005380 0.003385 -0.003153 0.012673 -0.033578 -0.012226 -0.002392 0.014618 1.691532 1.736549 -0.390048 0.085021 1.924823 -0.149364 1.413223 -0.000593 39 H 2.254574 6.600844 13.702642 0.118195 0.987931 0.70105097E+01 0.66572655E+02 1.638881 1.548512 -0.822962 2.492187 0.999431 3.347903 9.210553 0.502862 1.282657 -0.708699 -0.038621 -0.005761 0.004376 0.039293 -0.002081 -0.003204 -0.004094 0.017495 -0.035707 -0.013961 -0.001263 0.015224 1.663569 2.193948 0.159970 -0.076557 1.460731 -0.039653 1.336029 -0.000018 40 H 2.993866 8.705036 13.042968 0.112249 1.075843 0.81136398E+01 0.80929412E+02 1.803064 1.717877 -1.359637 2.232925 0.993023 3.852369 11.318950 0.450210 1.363955 -0.689147 -0.028180 0.025947 -0.003527 0.038468 -0.004486 -0.003719 -0.004106 0.003818 -0.034006 -0.013468 0.002888 0.010580 1.829838 1.933502 -0.382649 0.070847 2.140703 -0.117407 1.415310 -0.000025 41 H 5.348742 1.796381 19.178575 0.119548 0.952383 0.68551244E+01 0.65296350E+02 1.650576 1.571461 -0.932379 2.445395 0.997769 3.481507 9.867984 0.476003 1.350900 -0.693542 -0.009331 0.011395 -0.039331 0.041998 -0.007079 0.000625 -0.004819 0.007897 0.034772 -0.014478 0.001507 0.012971 1.689686 1.462347 -0.038035 0.144479 1.429658 -0.059561 2.177054 -0.000435 42 H 3.955805 2.566723 20.872591 0.114437 0.960620 0.70016513E+01 0.67815785E+02 1.721709 1.634056 -1.305404 2.261963 0.993582 3.849796 11.421693 0.442192 1.430095 -0.675969 -0.028579 0.019651 -0.015926 0.038165 -0.010043 0.005393 -0.004783 0.008918 0.020400 -0.014449 0.000097 0.014352 1.755202 2.057697 -0.402222 0.104060 1.630038 -0.079840 1.577870 -0.000075 43 H 6.397341 0.899005 23.629772 0.122934 1.010183 0.75408534E+01 0.73874515E+02 1.740728 1.667187 -1.212360 2.313898 0.994758 3.666343 10.686493 0.452327 1.382226 -0.686648 0.013881 -0.010381 0.036338 0.040260 -0.010111 0.004742 -0.003933 0.008742 0.027850 -0.015677 0.001545 0.014132 1.761201 1.556789 -0.087801 0.121813 1.451170 -0.128916 2.275645 -0.000025 44 H 0.506793 0.193807 21.938957 0.119171 1.012362 0.74508817E+01 0.72741704E+02 1.737314 1.651892 -1.132604 2.345105 0.996165 3.680954 10.694881 0.456818 1.373368 -0.688062 0.034342 -0.018727 0.011322 0.040721 -0.013229 0.000875 -0.003726 0.002583 0.014315 -0.015910 0.003647 0.012262 1.758433 2.115305 -0.355317 0.176783 1.614786 -0.055798 1.545208 -0.000136 45 H 6.200662 3.775168 23.575333 0.115336 1.027345 0.76000642E+01 0.74923189E+02 1.781848 1.688038 -1.323765 2.252861 0.993401 3.859367 11.444779 0.441905 1.405978 -0.680783 0.014311 0.007908 -0.035506 0.039090 0.009588 -0.005574 -0.001625 0.012236 0.028407 -0.016173 0.002243 0.013929 1.822427 1.543180 0.095815 -0.207874 1.519397 -0.051534 2.404704 0.000041 46 H 0.035371 4.902181 25.269349 0.121743 1.062759 0.79018333E+01 0.77813762E+02 1.761503 1.676930 -1.055941 2.386515 0.996975 3.555192 10.171218 0.466063 1.334545 -0.697218 0.034787 0.022097 -0.010735 0.042587 0.011901 -0.005224 -0.002301 0.003379 0.008257 -0.013584 0.000133 0.013451 1.772971 1.992184 0.413756 -0.161463 1.741663 -0.049952 1.585066 -0.000022 47 H 4.834609 3.302865 28.004114 0.115385 0.979639 0.69752746E+01 0.67213100E+02 1.714935 1.607084 -1.256107 2.278583 0.995076 3.788680 11.058368 0.457790 1.388503 -0.683847 -0.010841 -0.006268 0.034459 0.036664 0.009882 0.003362 -0.003198 0.004845 0.023694 -0.015043 0.006068 0.008975 1.763058 1.545069 0.060656 -0.282905 1.414918 -0.022406 2.329186 -0.000095 48 H 3.757467 2.110707 26.326108 0.112657 1.042446 0.78525522E+01 0.77649446E+02 1.768637 1.693651 -1.247703 2.288594 0.994825 3.748059 10.947398 0.452179 1.369835 -0.688742 -0.030281 -0.020826 0.015064 0.039719 0.008544 -0.005849 -0.002322 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0.19874544E+02 1.111993 1.104591 -1.381861 2.419009 0.999126 2.395032 7.019740 0.441536 1.787058 -0.620349 0.001122 -0.024456 0.012724 0.027591 0.001134 0.000171 -0.007060 -0.012446 0.002027 -0.006840 -0.004005 0.010845 1.125210 1.048078 -0.024622 -0.002374 1.235942 -0.054179 1.091609 0.003074 55 H -1.941118 15.515973 2.939711 0.109576 1.028363 0.76462439E+01 0.74787243E+02 1.720523 1.645421 -1.195888 2.306911 0.995639 3.693998 10.581803 0.471617 1.327814 -0.697102 0.038466 -0.000546 0.004242 0.038703 -0.004785 -0.000931 0.006132 0.014609 -0.037322 -0.015161 -0.000062 0.015223 1.733410 2.235405 0.138498 0.129912 1.598133 0.064958 1.366692 -0.000008 56 H 4.639085 13.437839 2.199980 0.118051 0.933904 0.65844158E+01 0.62336629E+02 1.648871 1.553706 -1.012273 2.403003 0.997242 3.574057 10.231520 0.470575 1.374838 -0.687763 0.029250 -0.027748 -0.008051 0.041114 -0.005380 -0.003385 0.003153 0.012675 -0.033577 -0.012226 -0.002393 0.014619 1.691540 1.736557 -0.390049 -0.085022 1.924833 0.149366 1.413230 -0.000579 57 H 0.831901 14.744002 2.308858 0.118188 0.987958 0.70107566E+01 0.66575640E+02 1.638915 1.548542 -0.823050 2.492142 0.999431 3.347970 9.210806 0.502856 1.282663 -0.708698 -0.038621 -0.005759 -0.004381 0.039293 -0.002083 0.003204 0.004093 0.017500 -0.035702 -0.013959 -0.001267 0.015226 1.663604 2.193998 0.159974 0.076560 1.460760 0.039655 1.336053 0.000005 58 H 4.416539 0.561878 2.968532 0.112236 1.075842 0.81136290E+01 0.80929256E+02 1.803065 1.717878 -1.359628 2.232929 0.993023 3.852365 11.318925 0.450210 1.363957 -0.689146 -0.028181 0.025948 0.003524 0.038469 -0.004486 0.003720 0.004108 0.003819 -0.034004 -0.013469 0.002889 0.010580 1.829839 1.933502 -0.382649 -0.070847 2.140705 0.117408 1.415311 -0.000007 59 H 3.926069 9.939539 28.855925 0.119574 0.952298 0.68543477E+01 0.65287143E+02 1.650488 1.571381 -0.932374 2.445419 0.997769 3.481294 9.867264 0.476011 1.350915 -0.693540 -0.009331 0.011394 0.039336 0.042003 -0.007076 -0.000624 0.004821 0.007895 0.034774 -0.014476 0.001503 0.012973 1.689594 1.462272 -0.038030 -0.144470 1.429588 0.059558 2.176921 -0.000420 60 H 2.533132 10.709881 27.161909 0.114442 0.960577 0.70012441E+01 0.67810803E+02 1.721657 1.634009 -1.305343 2.262001 0.993583 3.849664 11.421185 0.442199 1.430095 -0.675970 -0.028580 0.019651 0.015935 0.038169 -0.010044 -0.005393 0.004782 0.008916 0.020397 -0.014449 0.000097 0.014352 1.755149 2.057632 -0.402205 -0.104060 1.629991 0.079840 1.577823 -0.000066 61 H 4.974668 9.042163 24.404728 0.122880 1.010334 0.75422639E+01 0.73891515E+02 1.740868 1.667314 -1.212356 2.313861 0.994758 3.666682 10.687582 0.452323 1.382180 -0.686657 0.013880 -0.010383 -0.036327 0.040251 -0.010115 -0.004741 0.003931 0.008746 0.027843 -0.015680 0.001550 0.014130 1.761344 1.556910 -0.087814 -0.121824 1.451273 0.128928 2.275849 -0.000027 62 H -0.915880 8.336965 26.095543 0.119150 1.012429 0.74515231E+01 0.72749628E+02 1.737396 1.651967 -1.132716 2.345041 0.996164 3.681142 10.695595 0.456806 1.373374 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1.715016 1.607155 -1.256094 2.278565 0.995075 3.788887 11.059005 0.457790 1.388467 -0.683854 -0.010843 -0.006268 -0.034456 0.036661 0.009886 -0.003360 0.003195 0.004847 0.023697 -0.015046 0.006072 0.008974 1.763143 1.545138 0.060661 0.282923 1.414979 0.022403 2.329310 -0.000105 66 H 2.334794 10.253865 21.708392 0.112650 1.042508 0.78531621E+01 0.77657049E+02 1.768706 1.693716 -1.247812 2.288533 0.994824 3.748225 10.948023 0.452170 1.369833 -0.688741 -0.030280 -0.020825 -0.015055 0.039714 0.008544 0.005849 0.002321 0.004994 0.011277 -0.010996 -0.000728 0.011724 1.779885 1.930471 0.476488 0.109610 1.756161 0.070353 1.653024 -0.000052 67 H 0.335863 4.363104 15.915431 0.121478 0.956092 0.67465016E+01 0.64256025E+02 1.675558 1.572983 -1.071971 2.378916 0.996638 3.579227 10.274736 0.467595 1.375310 -0.687753 -0.007315 -0.001700 -0.040575 0.041264 -0.007958 0.005683 -0.000703 -0.008100 0.037861 -0.015958 0.001578 0.014380 1.725424 1.396683 -0.066874 0.060651 1.432222 0.105506 2.347367 -0.000497 68 H -0.642230 6.108997 17.077866 0.117699 1.049377 0.79683588E+01 0.78591049E+02 1.738868 1.678085 -1.119177 2.351752 0.996642 3.597045 10.280809 0.468610 1.325226 -0.698818 -0.016224 0.026010 -0.024001 0.038933 -0.009194 0.003285 -0.005104 -0.012518 0.028737 -0.015923 0.001699 0.014223 1.748076 1.625321 -0.361396 0.171614 1.902729 -0.192420 1.716179 0.000019 69 H 0.703205 4.584598 20.555564 0.110167 1.057019 0.80488452E+01 0.80402495E+02 1.804093 1.727973 -1.382734 2.217368 0.993768 3.940113 11.718202 0.440756 1.391142 -0.683365 0.004475 -0.004476 0.037989 0.038512 -0.005618 0.001365 -0.002495 -0.003268 0.031021 -0.011029 -0.000079 0.011107 1.822202 1.499882 -0.117591 0.019414 1.605198 0.068328 2.361527 -0.000015 70 H 1.878219 2.951080 19.373915 0.117875 0.929815 0.66734047E+01 0.63650425E+02 1.667770 1.582452 -1.201288 2.316433 0.994607 3.685897 10.732927 0.456360 1.407165 -0.680997 0.025024 -0.025253 0.021520 0.041557 -0.011704 0.006121 -0.002562 0.000305 0.010981 -0.013919 0.000193 0.013726 1.705915 1.695236 -0.341659 0.252573 1.792924 -0.229028 1.629585 -0.000126 71 H 3.200343 0.065145 13.529718 0.438018 0.349029 0.20825818E+01 0.15419790E+02 1.014302 1.006220 -1.427123 2.394800 0.999571 2.368104 6.876216 0.453748 1.823118 -0.614566 0.001335 -0.021271 -0.010693 0.023845 -0.000140 -0.004052 0.003567 -0.008333 0.000257 -0.006943 0.000249 0.006694 1.024892 0.977667 0.032108 0.032751 1.106371 0.108819 0.990639 0.003160 72 H 5.455271 1.856640 16.101164 0.435357 0.408399 0.25602930E+01 0.19874199E+02 1.111986 1.104584 -1.381880 2.419003 0.999126 2.395019 7.019701 0.441537 1.787059 -0.620349 -0.001121 0.024457 0.012719 0.027590 0.001135 -0.000171 0.007060 -0.012443 0.002027 -0.006839 -0.004005 0.010844 1.125202 1.048072 -0.024622 0.002374 1.235933 0.054178 1.091602 0.003065 73 H 4.989099 8.913501 18.951211 0.109588 1.028345 0.76460655E+01 0.74784985E+02 1.720495 1.645396 -1.195886 2.306916 0.995639 3.693928 10.581530 0.471623 1.327805 -0.697104 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1.803031 1.717847 -1.359627 2.232936 0.993023 3.852284 11.318629 0.450215 1.363954 -0.689147 0.028180 -0.025949 0.003524 0.038469 -0.004487 -0.003720 -0.004107 0.003818 -0.033999 -0.013467 0.002887 0.010580 1.829804 1.933466 -0.382641 0.070846 2.140658 -0.117404 1.415287 -0.000026 77 H -0.878088 14.489935 12.844425 0.119538 0.952434 0.68555870E+01 0.65301792E+02 1.650624 1.571504 -0.932372 2.445384 0.997768 3.481624 9.868362 0.476001 1.350883 -0.693545 0.009332 -0.011392 0.039328 0.041994 -0.007080 0.000625 -0.004819 0.007900 0.034773 -0.014480 0.001507 0.012972 1.689737 1.462387 -0.038038 0.144485 1.429697 -0.059563 2.177126 -0.000433 78 H 0.514849 13.719593 11.150409 0.114433 0.960638 0.70018133E+01 0.67817707E+02 1.721724 1.634071 -1.305396 2.261962 0.993582 3.849836 11.421820 0.442192 1.430087 -0.675970 0.028579 -0.019649 0.015925 0.038164 -0.010044 0.005393 -0.004782 0.008917 0.020401 -0.014450 0.000097 0.014353 1.755218 2.057717 -0.402227 0.104060 1.630053 -0.079841 1.577884 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0.011690 0.015313 10.216463 10.531480 1.943502 0.881136 14.761923 2.322942 5.355985 -0.001481 169 C 2.203074 12.452517 1.881031 0.601122 24.025254 0.26203888E+03 0.54939400E+04 7.708005 5.769025 -0.033628 2.040698 0.999510 22.664203 64.001069 0.613363 0.476289 -1.016726 -0.026563 -0.061128 -0.020363 0.069691 -0.019391 0.033060 -0.027406 0.043634 0.248074 -0.072047 -0.026677 0.098724 8.950410 9.913291 0.943039 -0.635124 11.980455 2.022984 4.957485 0.027117 170 C -1.182021 8.428169 28.735519 0.572226 23.973304 0.27293788E+03 0.58075800E+04 7.781800 5.927976 -0.172731 1.985348 0.999505 23.575137 68.077509 0.596203 0.482815 -1.008644 0.029857 -0.016592 0.061307 0.070180 0.021948 -0.013098 0.068886 -0.102940 -0.022370 -0.073101 -0.027338 0.100438 9.111357 10.009435 -1.783601 1.135622 6.735505 -3.138994 10.589132 0.027699 171 C 5.288159 9.027505 27.653462 -0.040547 37.214247 0.47433210E+03 0.11340127E+05 9.709825 7.268019 0.005270 2.000714 0.999354 27.988131 79.821207 0.613465 0.417620 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0.46221873E+03 0.11070263E+05 9.638114 7.401382 -0.450152 1.860692 0.998520 27.831647 81.616314 0.575422 0.444436 -1.043632 -0.024741 0.015112 -0.040644 0.049924 -0.005560 0.038439 -0.028754 0.009728 0.058434 -0.041319 -0.016259 0.057578 11.167837 10.860558 -3.010441 2.751926 6.851457 -1.397789 15.791497 0.006188 175 C 4.765184 9.227827 25.298810 -0.137105 33.479837 0.46340099E+03 0.11137248E+05 9.206730 7.308955 -0.094544 1.947788 0.998416 30.143009 89.373387 0.589522 0.432300 -1.047901 0.018474 -0.007638 0.022360 0.029994 0.011655 -0.014457 0.012519 -0.020078 0.007563 -0.027956 0.009397 0.018559 10.151930 11.059225 -3.513826 2.663605 6.902868 -1.578594 12.493698 -0.001566 176 C 5.612099 8.789725 26.312338 -0.088107 32.579352 0.44120590E+03 0.10465203E+05 9.025549 7.122225 -0.007662 1.977803 0.999379 29.418411 86.401977 0.598933 0.431143 -1.049535 -0.019380 0.022268 -0.006219 0.030168 -0.001544 -0.007383 0.012901 -0.014868 -0.049685 -0.022869 0.001839 0.021030 10.003622 9.754640 -2.693060 1.783938 6.413108 -1.510089 13.843118 0.005564 177 C 2.649747 10.327153 24.440274 -0.295929 36.514976 0.51503976E+03 0.12682910E+05 10.863623 8.612868 -0.544556 1.812285 0.995793 32.068232 95.585166 0.460513 0.540115 -0.993251 0.091527 0.010171 0.000685 0.092093 0.004750 0.004086 -0.014977 0.029871 0.101025 -0.035934 -0.001236 0.037170 12.535447 12.318302 0.343672 0.300323 11.212382 -2.302017 14.075655 0.000075 178 C 1.587326 11.387392 24.853050 0.690059 20.648460 0.29202403E+03 0.62715616E+04 7.025860 6.148264 -0.297291 1.952966 0.999288 22.369137 63.297969 0.587532 0.485420 -1.015001 -0.046214 0.056079 0.022938 0.076202 0.019725 0.006190 -0.013753 0.017391 0.055603 -0.034982 0.011835 0.023147 7.404517 8.232664 -0.558323 -0.357935 6.781791 0.222384 7.199094 0.000156 179 C 1.903737 9.019362 24.014048 0.689394 20.436348 0.29389138E+03 0.63272018E+04 7.009543 6.193146 -0.357148 1.935786 0.999423 22.456707 63.803949 0.581319 0.489404 -1.012053 -0.030427 -0.067759 -0.023651 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185 C 3.040861 10.827143 21.926148 -0.131769 34.455132 0.45629743E+03 0.10912753E+05 9.334691 7.204527 -0.023735 1.966491 0.999248 30.028876 88.511384 0.600379 0.426574 -1.052508 0.013183 0.022318 -0.026922 0.037372 -0.004448 0.013495 0.016196 0.023516 -0.076169 -0.036368 0.008491 0.027877 10.510460 8.210193 3.155821 -1.204689 7.823336 -2.558348 15.497851 -0.000184 186 C -1.893083 13.201688 20.155276 0.583481 24.019692 0.26930489E+03 0.56991615E+04 7.793219 5.881431 -0.185873 1.988876 0.999141 23.108181 66.093857 0.600878 0.481674 -1.011357 0.019275 0.032432 -0.057173 0.068499 -0.032281 0.006142 0.078682 -0.096843 -0.011094 -0.078960 -0.030873 0.109833 9.110583 8.810675 1.787377 -0.921109 7.531506 -4.116513 10.989566 0.012554 187 C 1.833437 2.332200 16.774928 0.603600 23.395363 0.26241265E+03 0.55273206E+04 7.698982 5.849195 -0.216255 1.985303 0.999055 22.895039 65.714279 0.594754 0.488921 -1.005784 0.015914 -0.050275 -0.049068 0.072031 0.051312 -0.029539 -0.070115 -0.015164 0.067051 -0.073920 -0.032001 0.105921 9.099839 8.849429 -2.920379 0.312741 9.840499 3.214043 8.609589 0.030360 188 C 1.213918 3.478757 17.526188 -0.029438 36.023131 0.45485534E+03 0.10751654E+05 9.500097 7.111898 0.095321 2.038054 0.999322 27.449302 77.618311 0.621405 0.416993 -1.070120 -0.020074 0.041231 0.019783 0.049944 0.008790 0.005884 0.002788 0.024750 -0.021379 -0.011841 -0.008423 0.020264 11.341171 7.651780 -4.628717 -1.119591 13.549869 3.834501 12.821862 0.000697 189 C 0.439465 4.423363 16.842817 -0.089993 32.604606 0.43149938E+03 0.10142060E+05 8.922935 6.966451 0.132990 2.022430 0.999712 28.929019 83.600905 0.617854 0.421769 -1.059080 -0.003079 0.008957 0.025257 0.026975 0.018017 0.008364 -0.008478 0.011620 0.031204 -0.027772 0.012187 0.015585 10.101367 7.367065 -4.275399 -0.692576 11.842435 2.476295 11.094602 0.003069 190 C -0.173630 5.449401 17.545402 -0.142393 33.518919 0.45781514E+03 0.10953940E+05 9.151098 7.223969 -0.049056 1.958092 0.999102 30.082291 88.577552 0.598871 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2.978139 7.961728 6.932339 -0.205179 14.624361 0.20969384E+03 0.39252974E+04 4.536224 4.337083 1.045759 2.578778 0.999325 18.918809 41.816213 0.972698 0.336388 -1.174891 -0.001304 0.000862 -0.004170 0.004454 0.021178 -0.037022 -0.064313 -0.014559 0.149011 -0.056605 -0.045559 0.102164 4.588005 4.264340 0.934318 -1.075593 4.394594 -1.140135 5.105081 0.000019 273 F -1.730233 10.648971 10.198685 -0.206977 16.696396 0.23770642E+03 0.45833454E+04 5.004162 4.642731 0.849487 2.517675 0.997962 19.005004 42.390347 0.934172 0.340046 -1.173769 -0.001458 0.001083 0.000663 0.001934 0.033354 -0.023882 -0.053567 -0.078942 -0.049392 -0.050046 -0.041573 0.091619 5.156928 4.067725 1.116271 -0.888165 6.123811 -1.809428 5.279248 0.000050 274 F 3.806728 9.462675 10.589045 -0.202682 15.836127 0.23533557E+03 0.45359964E+04 4.809385 4.640734 0.685322 2.453335 0.998015 19.156528 43.021066 0.925985 0.343176 -1.168573 0.004488 -0.001069 0.008615 0.009772 0.007016 0.021609 0.002156 0.134422 -0.127619 -0.047193 -0.045142 0.092335 4.809810 6.185736 0.500155 0.852725 3.983341 0.417546 4.260354 -0.000007 275 F 5.710040 8.488754 10.305322 -0.193766 15.203759 0.21737768E+03 0.41013055E+04 4.660360 4.416351 1.026857 2.573908 0.999473 18.825778 41.622014 0.964840 0.336468 -1.176140 -0.003317 -0.003858 0.000877 0.005163 -0.051071 -0.026222 0.047982 -0.073789 -0.081915 -0.051605 -0.048501 0.100107 4.747324 3.982987 -0.955111 -0.648140 5.520307 1.553024 4.738677 0.000006 276 F -0.165378 11.264756 12.323731 -0.211153 16.589011 0.24390583E+03 0.47360573E+04 4.971680 4.709048 0.844938 2.506330 0.998354 19.199356 43.058038 0.925201 0.340938 -1.172304 -0.000817 0.001532 -0.000509 0.001810 0.025804 -0.005827 -0.027003 -0.144399 -0.133326 -0.054693 -0.049332 0.104025 5.080901 4.357999 1.145555 -0.202194 7.201163 -0.829693 3.683541 0.000050 277 F 0.396093 9.244439 11.798554 -0.202039 15.817330 0.22842567E+03 0.43626804E+04 4.794635 4.544551 1.150100 2.623501 0.999343 18.902909 42.022734 0.945865 0.339054 -1.174110 0.000445 0.001840 -0.002426 0.003077 -0.045896 -0.053849 0.041718 0.007253 0.004897 -0.052189 -0.042601 0.094790 4.863608 5.716721 -1.078933 -1.160664 4.498387 0.880485 4.375715 0.000013 278 F -0.026474 9.745243 13.852189 -0.196173 13.233277 0.19054234E+03 0.34807393E+04 4.176144 4.105484 1.114087 2.608481 0.999389 18.604894 40.559641 1.010782 0.331718 -1.179571 -0.008180 0.004688 -0.007264 0.011902 -0.009081 0.034921 -0.021697 0.013333 0.231502 -0.050088 -0.041300 0.091389 4.118128 3.947611 -0.094020 0.817480 3.332100 -0.198751 5.074674 -0.000033 279 F 2.084362 2.746850 22.322593 -0.207250 17.080037 0.24701365E+03 0.48008209E+04 5.067074 4.728103 1.012358 2.582951 0.997431 18.904367 42.106103 0.928597 0.339378 -1.176286 0.001732 0.000335 -0.002891 0.003387 0.032271 0.060288 0.031761 0.047916 0.049805 -0.048705 -0.044104 0.092810 5.252466 6.474463 0.707331 1.932533 3.947850 0.431153 5.335085 0.000029 280 F 3.577848 4.298773 22.587103 -0.194974 15.638775 0.22669358E+03 0.43330316E+04 4.774881 4.558503 0.705278 2.463330 0.998264 19.058980 42.761316 0.932217 0.343745 -1.166934 0.004174 -0.006884 0.006988 0.010660 0.044432 -0.023424 -0.045472 -0.056476 -0.053769 -0.044591 -0.042029 0.086620 4.808000 4.290193 0.901131 -0.581256 5.735940 -1.283867 4.397868 0.000012 281 F 2.324740 3.711814 24.240771 -0.201878 14.590544 0.20924077E+03 0.39133502E+04 4.524694 4.329784 0.985730 2.557746 0.999296 18.876366 41.657024 0.974735 0.335983 -1.175650 0.001830 0.000118 0.004346 0.004717 -0.027097 -0.058467 0.039589 0.026660 0.134288 -0.053039 -0.046217 0.099255 4.560922 4.935611 -0.849061 -1.349069 3.682510 0.762650 5.064647 0.000003 282 F 2.245756 1.106981 24.771392 -0.204421 15.644243 0.22904103E+03 0.43812414E+04 4.761663 4.554284 0.797707 2.492205 0.998660 19.048716 42.502174 0.942897 0.339593 -1.172609 0.001572 0.000030 0.002399 0.002868 -0.019538 -0.057170 0.024144 0.097538 -0.001833 -0.058816 -0.033975 0.092790 4.799528 5.963896 0.282789 -1.455856 3.734114 -0.258876 4.700572 0.000058 283 F 4.145448 0.070031 24.710868 -0.197184 14.891582 0.21519738E+03 0.40596323E+04 4.602272 4.422851 0.850506 2.515476 0.998658 18.956095 42.235518 0.952483 0.340878 -1.169521 -0.001565 0.005100 -0.003050 0.006145 -0.053431 0.042077 -0.045930 0.009035 -0.021567 -0.052742 -0.042242 0.094984 4.609384 4.431214 -0.791484 0.786395 4.909342 -1.230918 4.487597 0.000001 284 F 2.915188 0.181430 22.943839 -0.205219 14.625414 0.20971338E+03 0.39257569E+04 4.536440 4.337282 1.045794 2.578760 0.999325 18.919567 41.818475 0.972676 0.336388 -1.174891 0.001297 -0.000856 -0.004133 0.004416 0.021185 0.037021 0.064300 -0.014565 0.148987 -0.056589 -0.045563 0.102152 4.588225 4.264542 0.934386 1.075658 4.394808 1.140201 5.105325 -0.000008 285 F -0.307560 2.505813 5.812815 -0.207042 16.698183 0.23773847E+03 0.45841271E+04 5.004564 4.643079 0.849343 2.517595 0.997963 19.005855 42.393278 0.934125 0.340051 -1.173762 -0.001460 0.001086 -0.000707 0.001952 0.033351 0.023882 0.053567 -0.078947 -0.049430 -0.050054 -0.041568 0.091621 5.157354 4.068034 1.116400 0.888267 6.124353 1.809619 5.279674 0.000060 286 F 5.229401 1.319517 5.422455 -0.202732 15.837248 0.23535701E+03 0.45365192E+04 4.809648 4.640974 0.685216 2.453280 0.998015 19.157055 43.022965 0.925951 0.343180 -1.168568 0.004485 -0.001064 -0.008656 0.009807 0.007016 -0.021603 -0.002159 0.134422 -0.127664 -0.047198 -0.045142 0.092340 4.810078 6.186120 0.500191 -0.852781 3.983543 -0.417579 4.260570 0.000011 287 F 7.132713 0.345596 5.706178 -0.193832 15.205392 0.21740751E+03 0.41020168E+04 4.660735 4.416687 1.026700 2.573820 0.999473 18.826632 41.624915 0.964791 0.336473 -1.176133 -0.003314 -0.003861 -0.000919 0.005171 -0.051069 0.026221 -0.047980 -0.073790 -0.081961 -0.051611 -0.048498 0.100108 4.747715 3.983287 -0.955224 0.648214 5.520796 -1.553198 4.739061 0.000023 288 F 1.257295 3.121598 3.687769 -0.211177 16.589163 0.24390900E+03 0.47361351E+04 4.971714 4.709083 0.845001 2.506350 0.998354 19.199450 43.058342 0.925196 0.340939 -1.172303 -0.000818 0.001530 0.000492 0.001803 0.025804 0.005823 0.026997 -0.144397 -0.133327 -0.054690 -0.049332 0.104022 5.080934 4.358037 1.145566 0.202189 7.201205 0.829681 3.683559 0.000079 289 F 1.818766 1.101281 4.212946 -0.202081 15.817864 0.22843576E+03 0.43629234E+04 4.794755 4.544662 1.150107 2.623492 0.999344 18.903190 42.023668 0.945850 0.339055 -1.174109 0.000444 0.001838 0.002406 0.003060 -0.045894 0.053842 -0.041719 0.007259 0.004875 -0.052180 -0.042604 0.094784 4.863730 5.716893 -1.078966 1.160692 4.498489 -0.880506 4.375809 0.000039 290 F 1.396199 1.602085 2.159311 -0.196165 13.232769 0.19053267E+03 0.34805162E+04 4.176026 4.105371 1.114169 2.608522 0.999389 18.604579 40.558595 1.010800 0.331716 -1.179573 -0.008177 0.004688 0.007260 0.011897 -0.009081 -0.034921 0.021697 0.013330 0.231503 -0.050087 -0.041302 0.091389 4.118013 3.947493 -0.094015 -0.817447 3.332011 0.198744 5.074534 0.000024 291 F 0.661689 10.890008 25.711907 -0.207208 17.079005 0.24699481E+03 0.48003607E+04 5.066872 4.727926 1.012247 2.582939 0.997430 18.903724 42.104189 0.928614 0.339379 -1.176286 0.001729 0.000338 0.002925 0.003415 0.032269 -0.060296 -0.031762 0.047913 0.049830 -0.048706 -0.044111 0.092818 5.252250 6.474154 0.707296 -1.932438 3.947711 -0.431129 5.334885 0.000041 292 F 2.155175 12.441931 25.447397 -0.194953 15.638379 0.22668596E+03 0.43328492E+04 4.774810 4.558434 0.705233 2.463330 0.998264 19.058646 42.760377 0.932222 0.343746 -1.166933 0.004166 -0.006882 -0.006943 0.010627 0.044430 0.023426 0.045487 -0.056469 -0.053757 -0.044599 -0.042028 0.086627 4.807931 4.290132 0.901120 0.581257 5.735842 1.283862 4.397819 0.000029 293 F 0.902067 11.854972 23.793729 -0.201926 14.591520 0.20925885E+03 0.39137754E+04 4.524900 4.329974 0.985778 2.557737 0.999297 18.877029 41.659039 0.974711 0.335984 -1.175649 0.001826 0.000110 -0.004312 0.004684 -0.027103 0.058460 -0.039579 0.026664 0.134262 -0.053038 -0.046205 0.099243 4.561132 4.935847 -0.849116 1.349144 3.682669 -0.762691 5.064880 0.000000 294 F 0.823083 9.250139 23.263108 -0.204469 15.645310 0.22906115E+03 0.43817258E+04 4.761889 4.554491 0.797708 2.492180 0.998660 19.049383 42.504255 0.942872 0.339594 -1.172607 0.001570 0.000036 -0.002357 0.002833 -0.019536 0.057158 -0.024143 0.097541 -0.001872 -0.058813 -0.033967 0.092780 4.799759 5.964225 0.282810 1.455930 3.734276 0.258886 4.700775 0.000048 295 F 2.722775 8.213189 23.323632 -0.197225 14.892387 0.21521249E+03 0.40599908E+04 4.602441 4.423009 0.850507 2.515452 0.998659 18.956648 42.237209 0.952465 0.340878 -1.169520 -0.001556 0.005103 0.003098 0.006169 -0.053433 -0.042069 0.045918 0.009032 -0.021603 -0.052735 -0.042240 0.094974 4.609555 4.431378 -0.791526 -0.786423 4.909541 1.230969 4.487745 -0.000010 296 F 1.492515 8.324588 25.090661 -0.205183 14.624530 0.20969696E+03 0.39253712E+04 4.536265 4.337119 1.045729 2.578765 0.999325 18.918893 41.816512 0.972693 0.336389 -1.174890 0.001302 -0.000860 0.004168 0.004450 0.021179 -0.037023 -0.064311 -0.014558 0.149008 -0.056603 -0.045560 0.102163 4.588047 4.264382 0.934330 -1.075608 4.394630 -1.140147 5.105128 0.000002 297 F 6.200887 5.637345 21.824315 -0.206979 16.696519 0.23770873E+03 0.45834017E+04 5.004187 4.642754 0.849471 2.517667 0.997962 19.005072 42.390569 0.934170 0.340046 -1.173768 0.001459 -0.001083 -0.000670 0.001937 0.033354 -0.023882 -0.053566 -0.078943 -0.049394 -0.050048 -0.041571 0.091619 5.156952 4.067746 1.116276 -0.888171 6.123841 -1.809432 5.279268 0.000040 298 F 0.663926 6.823641 21.433955 -0.202684 15.836316 0.23533917E+03 0.45360842E+04 4.809429 4.640773 0.685295 2.453322 0.998015 19.156621 43.021394 0.925980 0.343177 -1.168572 -0.004487 0.001064 -0.008620 0.009776 0.007015 0.021608 0.002157 0.134423 -0.127623 -0.047195 -0.045140 0.092336 4.809854 6.185798 0.500161 0.852735 3.983377 0.417557 4.260388 -0.000016 299 F -1.239386 7.797562 21.717678 -0.193771 15.204041 0.21738271E+03 0.41014252E+04 4.660422 4.416405 1.026832 2.573893 0.999473 18.825937 41.622528 0.964833 0.336468 -1.176139 0.003316 0.003855 -0.000879 0.005160 -0.051070 -0.026222 0.047982 -0.073786 -0.081917 -0.051605 -0.048502 0.100106 4.747390 3.983038 -0.955130 -0.648152 5.520390 1.553057 4.738742 -0.000004 300 F 4.636032 5.021560 19.699269 -0.211150 16.588813 0.24390230E+03 0.47359705E+04 4.971634 4.709010 0.844979 2.506347 0.998354 19.199274 43.057738 0.925206 0.340937 -1.172305 0.000818 -0.001532 0.000499 0.001807 0.025804 -0.005826 -0.027000 -0.144401 -0.133325 -0.054693 -0.049331 0.104024 5.080849 4.357962 1.145537 -0.202188 7.201076 -0.829672 3.683508 0.000048 301 F 4.074561 7.041877 20.224446 -0.202046 15.817515 0.22842916E+03 0.43627638E+04 4.794669 4.544583 1.150100 2.623494 0.999343 18.903056 42.023148 0.945863 0.339053 -1.174111 -0.000444 -0.001845 0.002423 0.003078 -0.045895 -0.053848 0.041719 0.007255 0.004895 -0.052186 -0.042602 0.094788 4.863642 5.716767 -1.078943 -1.160672 4.498416 0.880493 4.375741 0.000006 302 F 4.497128 6.541073 18.170811 -0.196160 13.232879 0.19053481E+03 0.34805658E+04 4.176057 4.105401 1.114172 2.608523 0.999389 18.604604 40.558747 1.010794 0.331717 -1.179572 0.008179 -0.004695 0.007252 0.011897 -0.009079 0.034922 -0.021697 0.013330 0.231515 -0.050088 -0.041305 0.091392 4.118042 3.947522 -0.094017 0.817457 3.332032 -0.198748 5.074572 -0.000031 303 F 2.386292 13.539466 9.700407 -0.207254 17.080195 0.24701656E+03 0.48008923E+04 5.067108 4.728133 1.012359 2.582947 0.997431 18.904455 42.106385 0.928594 0.339379 -1.176286 -0.001733 -0.000330 0.002887 0.003383 0.032271 0.060287 0.031761 0.047916 0.049801 -0.048705 -0.044104 0.092809 5.252501 6.474516 0.707338 1.932546 3.947874 0.431157 5.335114 0.000036 304 F 0.892806 11.987543 9.435897 -0.194978 15.638884 0.22669560E+03 0.43330802E+04 4.774902 4.558522 0.705281 2.463327 0.998265 19.059062 42.761555 0.932215 0.343745 -1.166934 -0.004177 0.006886 -0.006993 0.010666 0.044433 -0.023424 -0.045471 -0.056477 -0.053769 -0.044591 -0.042029 0.086620 4.808023 4.290212 0.901137 -0.581260 5.735971 -1.283875 4.397886 0.000024 305 F 2.145914 12.574502 7.782229 -0.201874 14.590448 0.20923901E+03 0.39133088E+04 4.524674 4.329765 0.985729 2.557748 0.999296 18.876299 41.656823 0.974737 0.335983 -1.175650 -0.001832 -0.000118 -0.004350 0.004722 -0.027096 -0.058467 0.039591 0.026660 0.134291 -0.053039 -0.046217 0.099256 4.560902 4.935588 -0.849055 -1.349062 3.682494 0.762645 5.064623 0.000020 306 F 2.224898 15.179335 7.251608 -0.204423 15.644234 0.22904090E+03 0.43812379E+04 4.761657 4.554279 0.797725 2.492210 0.998660 19.048734 42.502197 0.942898 0.339592 -1.172609 -0.001573 -0.000034 -0.002397 0.002867 -0.019538 -0.057170 0.024145 0.097537 -0.001835 -0.058816 -0.033974 0.092790 4.799522 5.963891 0.282786 -1.455853 3.734108 -0.258874 4.700566 0.000068 307 F 0.325206 16.216285 7.312132 -0.197187 14.891693 0.21519949E+03 0.40596823E+04 4.602294 4.422872 0.850501 2.515470 0.998658 18.956178 42.235766 0.952481 0.340878 -1.169521 0.001564 -0.005103 0.003054 0.006150 -0.053432 0.042076 -0.045928 0.009035 -0.021570 -0.052741 -0.042242 0.094983 4.609407 4.431233 -0.791489 0.786399 4.909368 -1.230926 4.487619 0.000012 308 F 1.555466 16.104886 9.079161 -0.205217 14.625365 0.20971248E+03 0.39257362E+04 4.536432 4.337275 1.045785 2.578759 0.999325 18.919526 41.818366 0.972677 0.336388 -1.174890 -0.001298 0.000858 0.004136 0.004419 0.021184 0.037021 0.064301 -0.014565 0.148987 -0.056590 -0.045562 0.102152 4.588216 4.264534 0.934384 1.075654 4.394801 1.140198 5.105311 0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 59.999987 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= 3642 The rms potential error without charges in kcal/mol is= 3.91744 The rms potential error with partial charges in kcal/mol is= 1.72670 The RRMSE value at monopole order= 0.44077 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.73220 The RRMSE value at monopole order with cloud penetration is= 0.44218 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.43184 The RRMSE value at dipole order= 0.11023 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.41871 The RRMSE value at dipole order with cloud penetration= 0.10688 ****************************************************** 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.