272 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.058000 0.000000 0.000000 }, { 0.000000 21.860000 0.000000 }, { 0.000000 -0.361552 13.984327 }] Sm 4.409427 16.329502 10.743319 2.100723 Sm 7.547423 5.316328 6.621299 2.068772 Sm 9.438427 4.988170 10.233171 2.100722 Sm 2.518423 16.362896 0.370864 2.068772 Sm 5.648573 5.168946 3.241008 2.100723 Sm 2.510577 16.182120 7.363028 2.068772 Sm 0.619573 16.510278 3.751156 2.100722 Sm 7.539577 5.135552 13.613463 2.068771 H 3.184363 19.950265 7.831223 0.159891 H 4.664900 19.690228 7.404701 0.165689 H 6.478358 20.904482 8.887040 0.107872 H 7.087873 1.109771 9.582061 0.118995 H 3.264827 2.256102 9.548498 0.119514 H 2.687498 0.147511 8.752790 0.107052 H 4.866060 3.779786 10.307847 0.155097 H 6.223890 3.212664 10.851838 0.155203 H 0.026151 14.105788 11.009861 0.162844 H 1.443323 13.478601 11.255985 0.153108 H 8.425587 12.770214 9.907896 0.109205 H 7.767793 10.827492 8.868860 0.104948 H 1.477520 9.707884 8.629728 0.104683 H 2.141348 11.643020 9.624014 0.110210 H 8.178160 8.860634 7.748716 0.166894 H 9.612431 8.661519 7.164171 0.171089 H 5.898011 13.244265 9.074430 0.165604 H 6.553793 13.666402 7.712356 0.166063 H 4.658866 11.215980 9.231054 0.110982 H 5.982498 12.368205 5.672043 0.107466 H 7.042612 18.824756 13.823507 0.149070 H 6.373755 19.038305 1.251597 0.152203 H 5.065209 20.049430 12.197130 0.118298 H 5.856773 21.199578 2.038915 0.105761 H 8.213363 1.367407 13.145267 0.159891 H 9.693900 1.627444 13.571789 0.165689 H 1.449358 0.413190 12.089451 0.107872 H 2.058873 20.207901 11.394430 0.118995 H 8.293827 19.061570 11.427992 0.119514 H 7.716498 21.170161 12.223700 0.107052 H 9.895060 17.537886 10.668643 0.155096 H 1.194890 18.105008 10.124653 0.155203 H 5.055151 7.211884 9.966630 0.162843 H 6.472323 7.839071 9.720506 0.153107 H 3.396587 8.547458 11.068595 0.109205 H 2.738793 10.490180 12.107630 0.104948 H 6.506520 11.609788 12.346762 0.104683 H 7.170348 9.674652 11.352477 0.110210 H 3.149160 12.457038 13.227775 0.166894 H 4.583431 12.656153 13.812320 0.171089 H 0.869011 8.073407 11.902061 0.165604 H 1.524793 7.651270 13.264134 0.166063 H 9.687866 10.101692 11.745436 0.110982 H 0.953498 9.311019 1.320120 0.107466 H 2.013612 2.492916 7.152983 0.149070 H 1.344755 2.640919 5.740566 0.152203 H 0.036209 1.268242 8.779360 0.118298 H 0.827773 0.479646 4.953249 0.105760 H 6.873637 1.548183 6.153104 0.159891 H 5.393100 1.808220 6.579626 0.165689 H 3.579642 0.593966 5.097287 0.107872 H 2.970127 20.388677 4.402266 0.118995 H 6.793173 19.242346 4.435829 0.119514 H 7.370502 21.350937 5.231537 0.107052 H 5.191940 17.718662 3.676480 0.155096 H 3.834110 18.285784 3.132489 0.155203 H -0.026151 7.392660 2.974466 0.162844 H 8.614677 8.019847 2.728342 0.153108 H 1.632413 8.728234 4.076431 0.109205 H 2.290207 10.670956 5.115467 0.104948 H 8.580480 11.790564 5.354599 0.104684 H 7.916652 9.855428 4.360313 0.110210 H 1.879840 12.637814 6.235611 0.166894 H 0.445569 12.836929 6.820156 0.171089 H 4.159989 8.254183 4.909897 0.165604 H 3.504207 7.832046 6.271971 0.166063 H 5.399134 10.282468 4.753273 0.110982 H 4.075502 9.130243 8.312284 0.107467 H 3.015388 2.673692 0.160820 0.149070 H 3.684245 2.460143 12.732730 0.152203 H 4.992791 1.449018 1.787197 0.118298 H 4.201227 0.298870 11.945412 0.105760 H 1.844637 20.131041 0.839060 0.159891 H 0.364100 19.871004 0.412538 0.165689 H 8.608642 21.085258 1.894876 0.107872 H 7.999127 1.290547 2.589897 0.118995 H 1.764173 2.436878 2.556335 0.119514 H 2.341502 0.328287 1.760627 0.107052 H 0.162940 3.960562 3.315684 0.155096 H 8.863110 3.393440 3.859674 0.155203 H 5.002849 14.286564 4.017697 0.162843 H 3.585677 13.659377 4.263821 0.153107 H 6.661413 12.950990 2.915732 0.109205 H 7.319207 11.008268 1.876697 0.104948 H 3.551480 9.888660 1.637565 0.104684 H 2.887652 11.823796 2.631850 0.110210 H 6.908840 9.041410 0.756552 0.166894 H 5.474569 8.842295 0.172007 0.171089 H 9.188989 13.425041 2.082266 0.165604 H 8.533207 13.847178 0.720193 0.166063 H 0.370134 11.396756 2.238891 0.110982 H 9.104502 12.187429 12.664207 0.107467 H 8.044388 19.005532 6.831344 0.149070 H 8.713245 18.857529 8.243761 0.152203 H 10.021791 20.230206 5.204967 0.118298 H 9.230227 21.018802 9.031078 0.105761 C 4.159989 18.752696 9.085617 0.746116 C 4.093606 19.884824 8.164050 -0.412274 C 4.486874 21.221491 8.716431 0.154678 C 5.821570 21.552981 9.000313 -0.138918 C 6.189693 0.925643 9.432429 -0.159481 C 5.251282 1.903703 9.650584 0.166321 C 3.922620 1.614956 9.404460 -0.178592 C 3.581654 0.330951 8.928993 -0.160322 C 5.655613 3.270073 10.068715 -0.414845 C 6.379789 3.971345 8.986329 0.726354 C 1.388004 14.658599 9.582061 0.719131 C 0.785530 13.688576 10.574948 -0.407826 C 0.331914 12.398811 9.899505 0.157394 C 9.066281 12.147190 9.654779 -0.164773 C 8.671002 10.974023 9.035274 -0.155980 C 9.567170 10.043552 8.667486 0.158225 C 0.834814 10.326247 8.894032 -0.146008 C 1.235122 11.482432 9.493960 -0.155821 C 9.111542 8.758231 7.989246 -0.418892 C 9.250343 7.492181 8.763978 0.744352 C 4.650819 14.308613 7.899746 0.743129 C 5.739095 13.336653 8.122097 -0.424587 C 5.394105 11.957387 7.526365 0.152889 C 4.815770 11.033707 8.333260 -0.157578 C 5.602306 11.713787 6.210440 -0.160589 C 5.293525 17.801149 13.760578 0.776014 C 6.197740 19.211177 0.314647 -0.410726 C 5.573138 20.592262 0.163617 0.148587 C 5.055151 20.636260 12.920120 -0.154184 C 5.526871 21.463628 1.211043 -0.162876 C 9.188989 2.564976 11.890873 0.746117 C 9.122606 1.432848 12.812440 -0.412274 C 9.515874 0.096181 12.260059 0.154678 C 0.792570 -0.235309 11.976178 -0.138918 C 1.160693 20.392029 11.544062 -0.159481 C 0.222282 19.413969 11.325906 0.166321 C 8.951620 19.702716 11.572031 -0.178592 C 8.610654 20.986721 12.047498 -0.160322 C 0.626613 18.047599 10.907775 -0.414844 C 1.350789 17.346327 11.990162 0.726354 C 6.417004 6.659073 11.394430 0.719130 C 5.814530 7.629096 10.401542 -0.407825 C 5.360914 8.918861 11.076985 0.157394 C 4.037281 9.170482 11.321711 -0.164773 C 3.642002 10.343649 11.941217 -0.155980 C 4.538170 11.274120 12.309005 0.158225 C 5.863814 10.991425 12.082459 -0.146008 C 6.264122 9.835240 11.482531 -0.155821 C 4.082542 12.559441 12.987244 -0.418891 C 4.221343 13.825491 12.212513 0.744352 C 9.679819 7.009059 13.076744 0.743129 C 0.710095 7.981019 12.854393 -0.424586 C 0.365105 9.360285 13.450126 0.152889 C 9.844770 10.283965 12.643230 -0.157577 C 0.573306 9.965437 0.781724 -0.160589 C 0.264525 3.516523 7.215913 0.776014 C 1.168740 2.468047 6.677516 -0.410725 C 0.544138 1.086962 6.828547 0.148587 C 0.026151 0.681412 8.056371 -0.154184 C 0.497871 0.215596 5.781121 -0.162876 C 5.898011 2.745752 4.898710 0.746117 C 5.964394 1.613624 5.820277 -0.412274 C 5.571126 0.276957 5.267896 0.154678 C 4.236430 -0.054533 4.984014 -0.138918 C 3.868307 20.572805 4.551898 -0.159481 C 4.806718 19.594745 4.333743 0.166321 C 6.135380 19.883492 4.579867 -0.178592 C 6.476346 21.167497 5.055334 -0.160322 C 4.402387 18.228375 3.915612 -0.414844 C 3.678211 17.527103 4.997998 0.726354 C 8.669996 6.839849 4.402266 0.719131 C 9.272470 7.809872 3.409379 -0.407826 C 9.726086 9.099637 4.084822 0.157394 C 0.991719 9.351258 4.329548 -0.164773 C 1.386998 10.524425 4.949053 -0.155980 C 0.490830 11.454896 5.316841 0.158225 C 9.223186 11.172201 5.090295 -0.146008 C 8.822878 10.016016 4.490367 -0.155821 C 0.946458 12.740217 5.995081 -0.418892 C 0.807657 14.006267 5.220349 0.744352 C 5.407181 7.189835 6.084581 0.743129 C 4.318905 8.161795 5.862230 -0.424587 C 4.663895 9.541061 6.457962 0.152889 C 5.242230 10.464741 5.651067 -0.157575 C 4.455694 9.784661 7.773887 -0.160587 C 4.764475 3.697299 0.223749 0.776014 C 3.860260 2.287271 13.669680 -0.410726 C 4.484862 0.906186 13.820710 0.148586 C 5.002849 0.862188 1.064207 -0.154180 C 4.531129 0.034820 12.773284 -0.162872 C 0.869011 18.933472 2.093454 0.746116 C 0.935394 20.065600 1.171887 -0.412274 C 0.542126 21.402267 1.724268 0.154678 C 9.265430 21.733757 2.008149 -0.138918 C 8.897307 1.106419 2.440265 -0.159481 C 9.835718 2.084479 2.658421 0.166321 C 1.106380 1.795732 2.412296 -0.178592 C 1.447346 0.511727 1.936829 -0.160322 C 9.431387 3.450849 3.076552 -0.414844 C 8.707211 4.152121 1.994165 0.726354 C 3.640996 14.839375 2.589897 0.719130 C 4.243470 13.869352 3.582785 -0.407825 C 4.697086 12.579587 2.907342 0.157394 C 6.020719 12.327966 2.662616 -0.164773 C 6.415998 11.154799 2.043110 -0.155980 C 5.519830 10.224328 1.675322 0.158225 C 4.194186 10.507023 1.901868 -0.146008 C 3.793878 11.663208 2.501796 -0.155821 C 5.975458 8.939007 0.997083 -0.418892 C 5.836657 7.672957 1.771814 0.744352 C 0.378181 14.489389 0.907583 0.743129 C 9.347905 13.517429 1.129934 -0.424587 C 9.692895 12.138163 0.534201 0.152889 C 0.213230 11.214483 1.341097 -0.157575 C 9.484694 11.533011 13.202603 -0.160587 C 9.793475 17.981925 6.768414 0.776014 C 8.889260 19.030401 7.306811 -0.410726 C 9.513862 20.411486 7.155780 0.148586 C -0.026151 20.817036 5.927956 -0.154180 C 9.560129 21.282852 8.203206 -0.162872 O 3.353337 17.806847 8.889837 -0.768859 O 4.959600 18.647445 10.028161 -0.643923 O 5.753176 4.537335 8.063363 -0.645583 O 7.641063 3.957634 8.924797 -0.747284 O 2.359607 15.372169 9.884122 -0.734343 O 0.825762 14.814564 8.453526 -0.640647 O 8.719280 6.429557 8.350042 -0.771044 O 9.871927 7.409366 9.853357 -0.656564 O 4.756428 15.469135 8.501072 -0.810963 O 3.705367 14.113041 7.178155 -0.597558 O 5.500720 17.316544 12.634839 -0.715510 O 4.343044 17.791810 0.509030 -0.693885 O 8.382337 3.510825 12.086654 -0.768859 O 9.988600 2.670227 10.948330 -0.643923 O 0.724176 16.780337 12.913128 -0.645583 O 2.612063 17.360038 12.051693 -0.747284 O 7.388607 5.945503 11.092368 -0.734343 O 5.854762 6.503108 12.522965 -0.640647 O 3.690280 14.888115 12.626449 -0.771044 O 4.842927 13.908306 11.123134 -0.656563 O 9.785428 5.848537 12.475418 -0.810963 O 8.734367 7.204631 13.798335 -0.597558 O 0.471720 4.001128 8.341651 -0.715510 O 9.372044 3.887414 6.483134 -0.693885 O 6.704663 3.691601 5.094490 -0.768859 O 5.098400 2.851003 3.956166 -0.643923 O 4.304824 16.961113 5.920964 -0.645583 O 2.416937 17.540814 5.059530 -0.747284 O 7.698393 6.126279 4.100205 -0.734343 O 9.232238 6.683884 5.530801 -0.640647 O 1.338720 15.068891 5.634285 -0.771044 O 0.186073 14.089082 4.130970 -0.656563 O 5.301572 6.029313 5.483255 -0.810963 O 6.352633 7.385407 6.806172 -0.597558 O 4.557280 4.181904 1.349488 -0.715510 O 5.714956 3.706638 13.475297 -0.693885 O 1.675663 17.987623 1.897673 -0.768859 O 0.069400 18.828221 3.035997 -0.643923 O 9.333824 4.718111 1.071199 -0.645583 O 7.445937 4.138410 1.932634 -0.747284 O 2.669393 15.552945 2.891959 -0.734343 O 4.203238 14.995340 1.461362 -0.640647 O 6.367720 6.610333 1.357878 -0.771044 O 5.215073 7.590142 2.861193 -0.656564 O 0.272572 15.649911 1.508909 -0.810963 O 1.323633 14.293817 0.185992 -0.597558 O 9.586280 17.497320 5.642676 -0.715510 O 0.685956 17.611034 7.501193 -0.693885 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 Sm 4.409427 16.329502 10.743319 2.100723 121.929946 0.29108940E+04 0.97928041E+05 15.878660 14.290577 2.495956 2.479783 0.999770 79.301400 186.086379 0.692024 0.263090 -1.341832 -0.009320 0.008075 0.001828 0.012466 -0.000034 -0.010041 0.024412 0.258829 -0.154983 -0.113309 -0.042428 0.155737 17.201734 12.282781 1.071246 0.820495 19.398875 0.493715 19.923545 0.000011 2 Sm 7.547423 5.316328 6.621299 2.068772 156.826729 0.41395370E+04 0.15080480E+06 18.483903 16.867634 2.617943 2.515646 0.999705 80.119194 190.345909 0.652311 0.257744 -1.360116 0.027842 -0.018820 0.001324 0.033632 0.001502 -0.006746 0.058138 -0.045849 0.114608 -0.046295 -0.035508 0.081803 20.141956 16.149230 -0.109090 0.848254 21.770100 -0.787233 22.506537 0.000016 3 Sm 9.438427 4.988170 10.233171 2.100722 121.930032 0.29108967E+04 0.97928157E+05 15.878669 14.290585 2.495956 2.479783 0.999770 79.301411 186.086435 0.692023 0.263090 -1.341832 -0.009320 -0.008075 -0.001828 0.012466 0.000034 0.010041 0.024412 0.258829 -0.154984 -0.113309 -0.042428 0.155737 17.201743 12.282787 -1.071247 -0.820494 19.398886 0.493716 19.923557 0.000011 4 Sm 2.518423 16.362896 0.370864 2.068772 156.826799 0.41395391E+04 0.15080490E+06 18.483911 16.867639 2.617943 2.515646 0.999705 80.119201 190.345949 0.652311 0.257744 -1.360116 0.027842 0.018820 -0.001324 0.033632 -0.001502 0.006746 0.058138 -0.045849 0.114608 -0.046295 -0.035508 0.081803 20.141964 16.149237 0.109085 -0.848255 21.770112 -0.787228 22.506543 0.000016 5 Sm 5.648573 5.168946 3.241008 2.100723 121.930009 0.29108958E+04 0.97928118E+05 15.878667 14.290582 2.495956 2.479783 0.999770 79.301407 186.086415 0.692024 0.263090 -1.341832 0.009320 -0.008075 -0.001828 0.012466 -0.000034 -0.010041 0.024412 0.258829 -0.154983 -0.113309 -0.042428 0.155737 17.201741 12.282786 1.071247 0.820495 19.398883 0.493716 19.923554 0.000011 6 Sm 2.510577 16.182120 7.363028 2.068772 156.826777 0.41395386E+04 0.15080488E+06 18.483908 16.867638 2.617943 2.515646 0.999705 80.119200 190.345939 0.652311 0.257744 -1.360116 -0.027842 0.018820 -0.001324 0.033632 0.001502 -0.006746 0.058138 -0.045849 0.114608 -0.046295 -0.035508 0.081803 20.141961 16.149234 -0.109090 0.848254 21.770106 -0.787233 22.506543 0.000016 7 Sm 0.619573 16.510278 3.751156 2.100722 121.930049 0.29108971E+04 0.97928176E+05 15.878671 14.290587 2.495956 2.479783 0.999770 79.301412 186.086443 0.692023 0.263090 -1.341832 0.009320 0.008075 0.001828 0.012466 0.000034 0.010041 0.024412 0.258829 -0.154983 -0.113309 -0.042428 0.155737 17.201746 12.282788 -1.071247 -0.820494 19.398889 0.493716 19.923560 0.000011 8 Sm 7.539577 5.135552 13.613463 2.068771 156.826870 0.41395415E+04 0.15080501E+06 18.483918 16.867646 2.617943 2.515646 0.999705 80.119210 190.345993 0.652311 0.257744 -1.360116 -0.027842 -0.018820 0.001324 0.033632 -0.001502 0.006746 0.058138 -0.045849 0.114608 -0.046295 -0.035508 0.081803 20.141972 16.149243 0.109085 -0.848256 21.770120 -0.787228 22.506553 0.000016 9 H 3.184363 19.950265 7.831223 0.159891 0.841791 0.63938733E+01 0.60294778E+02 1.570829 1.555780 -1.044452 2.409144 0.996352 3.459893 9.995712 0.457538 1.419592 -0.679959 -0.024637 0.004625 -0.003389 0.025296 -0.001232 0.002355 0.000024 0.006830 -0.014882 -0.005466 -0.001110 0.006577 1.568560 1.867603 0.001080 0.185961 1.407178 -0.003460 1.430899 -0.000012 10 H 4.664900 19.690228 7.404701 0.165689 0.912740 0.69748096E+01 0.67325440E+02 1.662687 1.626760 -1.249668 2.306356 0.993534 3.611026 10.609579 0.445978 1.422807 -0.678497 0.015856 0.000014 -0.015145 0.021927 -0.001547 -0.003546 0.002222 0.006983 -0.002628 -0.004497 -0.001936 0.006433 1.673562 1.594323 -0.012486 -0.372402 1.435443 0.093157 1.990919 -0.000008 11 H 6.478358 20.904482 8.887040 0.107872 0.928561 0.67931788E+01 0.64565058E+02 1.616102 1.558828 -0.931131 2.433471 0.997925 3.564453 10.094825 0.480427 1.341389 -0.694710 0.024201 -0.025379 -0.002137 0.035133 -0.004314 0.002110 0.009808 -0.003317 -0.041193 -0.017973 0.004387 0.013585 1.623714 1.858066 -0.336131 -0.084097 1.666890 0.092044 1.346185 -0.000012 12 H 7.087873 1.109771 9.582061 0.118995 0.860072 0.61298887E+01 0.56882432E+02 1.549018 1.491640 -0.906318 2.455895 0.998256 3.450158 9.709916 0.484924 1.361153 -0.690970 0.034037 0.008515 0.006361 0.035658 0.002366 0.005236 0.008106 0.005274 -0.039931 -0.017134 0.004279 0.012855 1.567317 2.026921 0.133885 0.133024 1.369220 0.053922 1.305811 -0.000011 13 H 3.264827 2.256102 9.548498 0.119514 1.010376 0.74304607E+01 0.71799918E+02 1.678143 1.607558 -0.875375 2.465068 0.999131 3.457303 9.684992 0.486015 1.304213 -0.703731 -0.026743 0.022177 0.004168 0.034991 -0.000567 0.002007 0.008140 0.002620 -0.046779 -0.018427 0.009112 0.009315 1.688463 1.939747 -0.326585 -0.022996 1.712754 0.090070 1.412888 -0.000008 14 H 2.687498 0.147511 8.752790 0.107052 0.939650 0.67570765E+01 0.64422324E+02 1.652166 1.570396 -1.151683 2.323700 0.996479 3.710679 10.679363 0.469395 1.368644 -0.688157 -0.029295 -0.006174 -0.005084 0.030367 0.000587 0.000946 0.008277 -0.007349 -0.035271 -0.014624 0.002161 0.012463 1.688973 2.291326 0.126236 0.200972 1.392962 0.038290 1.382630 -0.000011 15 H 4.866060 3.779786 10.307847 0.155097 1.024816 0.79758273E+01 0.78277963E+02 1.703590 1.670446 -0.817400 2.510105 0.998948 3.316032 9.296212 0.475688 1.311960 -0.704204 -0.018662 0.008378 0.004739 0.020998 -0.004969 -0.003756 0.002869 0.001365 -0.016457 -0.007012 -0.002255 0.009267 1.704655 1.830651 -0.210479 -0.152301 1.753884 0.122107 1.529431 -0.000000 16 H 6.223890 3.212664 10.851838 0.155203 0.910435 0.68022349E+01 0.65694853E+02 1.696907 1.634133 -1.409457 2.224174 0.992981 3.825336 11.494753 0.430796 1.472158 -0.668179 0.014718 -0.007095 0.018246 0.024492 -0.004806 0.004361 -0.003565 -0.000021 -0.002847 -0.004785 -0.003799 0.008584 1.727812 1.660415 0.038765 0.391647 1.471497 0.012787 2.051524 -0.000002 17 H 0.026151 14.105788 11.009861 0.162844 0.972892 0.75015776E+01 0.72398259E+02 1.634078 1.611076 -0.766204 2.535218 0.999452 3.231534 8.940997 0.489125 1.297510 -0.707185 -0.020405 0.006011 0.008791 0.023017 -0.003777 -0.004672 0.002116 0.008974 -0.008171 -0.005098 -0.004290 0.009388 1.632378 1.717502 -0.139531 -0.226914 1.610437 0.133313 1.569196 0.000008 18 H 1.443323 13.478601 11.255985 0.153108 0.825176 0.60837128E+01 0.56820212E+02 1.562205 1.525998 -1.066815 2.391616 0.995152 3.537292 10.263784 0.456880 1.435391 -0.676182 0.019053 -0.007215 0.015083 0.025349 -0.004052 0.006440 -0.002731 0.006098 -0.008000 -0.006509 -0.003689 0.010197 1.579278 1.615052 -0.056419 0.350481 1.386850 -0.094256 1.735933 0.000006 19 H 8.425587 12.770214 9.907896 0.109205 1.016068 0.74639291E+01 0.71759577E+02 1.644694 1.580101 -0.782342 2.500103 0.999695 3.393062 9.291572 0.507879 1.254393 -0.715022 -0.023248 0.022243 0.007010 0.032930 -0.002870 0.000141 0.010573 -0.000013 -0.037704 -0.017378 0.005223 0.012155 1.653893 1.907780 -0.304606 -0.081741 1.644097 0.125420 1.409803 0.000010 20 H 7.767793 10.827492 8.868860 0.104948 0.945388 0.67423721E+01 0.64252066E+02 1.659170 1.568769 -1.138344 2.328732 0.996135 3.721112 10.709571 0.469564 1.368790 -0.688086 -0.030902 -0.004964 -0.006734 0.032014 0.001134 0.001361 0.010562 -0.003581 -0.032164 -0.015650 0.003307 0.012343 1.705548 2.335132 0.110978 0.174978 1.385901 0.041579 1.395610 0.000008 21 H 1.477520 9.707884 8.629728 0.104683 1.006874 0.75179932E+01 0.72919230E+02 1.674773 1.616585 -0.937825 2.425993 0.998200 3.557457 10.011397 0.484439 1.303546 -0.703237 0.021115 -0.023390 -0.009272 0.032847 -0.002613 0.001797 0.013512 -0.006010 -0.034801 -0.018688 0.002968 0.015720 1.679760 1.932984 -0.297636 -0.168187 1.649320 0.159268 1.456977 0.000009 22 H 2.141348 11.643020 9.624014 0.110210 0.903334 0.64470343E+01 0.60616241E+02 1.600450 1.528592 -0.956354 2.421582 0.997969 3.566190 10.119822 0.479317 1.359109 -0.690869 0.031063 0.007836 0.003147 0.032191 0.005414 0.002412 0.009976 0.001772 -0.037592 -0.016981 0.002414 0.014567 1.633563 2.192074 0.116281 0.112090 1.353515 0.040634 1.355100 0.000007 23 H 8.178160 8.860634 7.748716 0.166894 0.837014 0.62926179E+01 0.59408842E+02 1.591254 1.563124 -1.160571 2.352576 0.995094 3.574956 10.509489 0.445553 1.456085 -0.672186 -0.022539 0.006989 -0.004306 0.023988 -0.004568 0.001572 -0.000171 0.001874 -0.016270 -0.005753 -0.001759 0.007511 1.601334 1.959674 0.025613 0.156096 1.413748 0.023916 1.430578 0.000006 24 H 9.612431 8.661519 7.164171 0.171089 0.940963 0.71787945E+01 0.69783423E+02 1.695520 1.649207 -1.280918 2.292357 0.994109 3.619864 10.666915 0.443481 1.420790 -0.678856 0.015344 0.000244 -0.018803 0.024270 -0.001239 -0.004825 -0.001167 0.006476 -0.005194 -0.005347 -0.001506 0.006853 1.716557 1.556869 0.049386 -0.336472 1.465252 0.049639 2.127550 0.000008 25 H 5.898011 13.244265 9.074430 0.165604 0.967014 0.72481391E+01 0.70611947E+02 1.724510 1.655971 -1.283132 2.291003 0.994156 3.636265 10.719496 0.443143 1.418764 -0.679244 -0.000290 -0.007034 0.023326 0.024366 -0.000767 0.003605 -0.003284 -0.003617 0.008886 -0.005040 -0.001375 0.006415 1.752531 1.544223 -0.078220 0.115972 1.480643 -0.061541 2.232728 0.000006 26 H 6.553793 13.666402 7.712356 0.166063 0.923359 0.68164546E+01 0.63865759E+02 1.543475 1.507753 -0.665472 2.581959 0.999984 3.076423 8.232474 0.522713 1.250642 -0.717786 0.019364 0.005926 -0.012170 0.023626 0.004005 -0.007643 -0.001776 0.002964 -0.006820 -0.007985 -0.001997 0.009981 1.551175 1.855159 0.125551 -0.213276 1.383393 -0.062756 1.414974 0.000010 27 H 4.658866 11.215980 9.231054 0.110982 0.966481 0.69922495E+01 0.67583258E+02 1.711332 1.619128 -1.338228 2.238517 0.993311 3.881010 11.436515 0.450720 1.405973 -0.680043 -0.005598 0.009243 0.031613 0.033409 0.004988 -0.003644 0.005238 -0.015399 0.014555 -0.013050 0.002677 0.010372 1.755190 1.456663 -0.015123 -0.171106 1.438570 0.084810 2.370337 0.000008 28 H 5.982498 12.368205 5.672043 0.107466 1.043344 0.77961366E+01 0.76305472E+02 1.716964 1.647654 -0.965824 2.415487 0.997650 3.571349 10.095511 0.479232 1.305822 -0.702944 0.011380 0.025467 -0.018537 0.033491 0.008462 -0.005910 -0.000631 -0.021622 -0.002564 -0.015332 0.000734 0.014598 1.733049 1.559665 0.163149 -0.199686 1.740862 -0.329052 1.898619 0.000010 29 H 7.042612 18.824756 13.823507 0.149070 0.974081 0.71679097E+01 0.68823737E+02 1.664047 1.593269 -0.910432 2.454904 0.998565 3.416141 9.621682 0.480334 1.328057 -0.698709 0.015632 -0.001458 -0.014012 0.021043 -0.002259 -0.000765 -0.000431 0.003614 0.003670 -0.003613 0.001118 0.002495 1.696551 2.143056 0.057758 -0.362525 1.389752 -0.019613 1.556845 -0.000008 30 H 6.373755 19.038305 1.251597 0.152203 0.961812 0.71720144E+01 0.68662259E+02 1.635718 1.584567 -0.822901 2.503199 0.999133 3.308857 9.213217 0.487324 1.312839 -0.702876 -0.000941 -0.002173 0.021238 0.021370 -0.001320 -0.001078 -0.003413 -0.006543 0.008460 -0.005363 -0.000424 0.005787 1.647980 1.428690 0.007682 0.111076 1.431185 -0.106871 2.084066 -0.000006 31 H 5.065209 20.049430 12.197130 0.118298 0.891997 0.63804895E+01 0.60208176E+02 1.623161 1.549208 -1.100406 2.361015 0.996532 3.662870 10.626547 0.460159 1.410576 -0.680238 0.001121 -0.022986 -0.029019 0.037037 -0.008034 0.005020 0.002017 -0.010096 0.005485 -0.012428 0.003771 0.008657 1.643619 1.360686 0.010442 0.045607 1.682383 0.368657 1.887788 -0.000009 32 H 5.856773 21.199578 2.038915 0.105761 0.960952 0.69599514E+01 0.67101305E+02 1.697507 1.609251 -1.296885 2.256386 0.993830 3.855384 11.296010 0.455312 1.395315 -0.682271 0.009205 -0.004976 0.027552 0.029472 -0.005938 0.005191 0.005651 -0.012377 0.006805 -0.012972 0.003308 0.009664 1.729561 1.502866 -0.076171 0.271135 1.453199 -0.220673 2.232616 -0.000009 33 H 8.213363 1.367407 13.145267 0.159891 0.841791 0.63938783E+01 0.60294834E+02 1.570829 1.555780 -1.044452 2.409144 0.996352 3.459894 9.995714 0.457538 1.419591 -0.679959 -0.024637 -0.004625 0.003389 0.025296 0.001232 -0.002355 0.000024 0.006830 -0.014882 -0.005466 -0.001110 0.006577 1.568560 1.867603 -0.001080 -0.185961 1.407179 -0.003460 1.430899 -0.000012 34 H 9.693900 1.627444 13.571789 0.165689 0.912740 0.69748135E+01 0.67325485E+02 1.662687 1.626760 -1.249668 2.306356 0.993534 3.611027 10.609581 0.445978 1.422806 -0.678497 0.015856 -0.000014 0.015145 0.021927 0.001547 0.003546 0.002222 0.006983 -0.002628 -0.004497 -0.001936 0.006433 1.673562 1.594323 0.012486 0.372401 1.435443 0.093157 1.990919 -0.000008 35 H 1.449358 0.413190 12.089451 0.107872 0.928561 0.67931788E+01 0.64565058E+02 1.616102 1.558828 -0.931131 2.433471 0.997925 3.564453 10.094825 0.480427 1.341389 -0.694710 0.024201 0.025379 0.002137 0.035133 0.004314 -0.002110 0.009808 -0.003317 -0.041193 -0.017973 0.004387 0.013585 1.623714 1.858066 0.336131 0.084097 1.666890 0.092044 1.346185 -0.000012 36 H 2.058873 20.207901 11.394430 0.118995 0.860073 0.61298942E+01 0.56882492E+02 1.549018 1.491640 -0.906318 2.455895 0.998256 3.450159 9.709917 0.484924 1.361152 -0.690970 0.034037 -0.008515 -0.006361 0.035658 -0.002366 -0.005236 0.008106 0.005274 -0.039931 -0.017134 0.004279 0.012855 1.567318 2.026922 -0.133885 -0.133024 1.369221 0.053922 1.305811 -0.000011 37 H 8.293827 19.061570 11.427992 0.119514 1.010376 0.74304658E+01 0.71799978E+02 1.678143 1.607558 -0.875375 2.465068 0.999131 3.457304 9.684995 0.486015 1.304213 -0.703731 -0.026743 -0.022177 -0.004168 0.034991 0.000567 -0.002007 0.008140 0.002620 -0.046779 -0.018427 0.009112 0.009315 1.688464 1.939747 0.326585 0.022996 1.712754 0.090070 1.412889 -0.000008 38 H 7.716498 21.170161 12.223700 0.107052 0.939650 0.67570755E+01 0.64422312E+02 1.652166 1.570395 -1.151683 2.323700 0.996479 3.710679 10.679363 0.469395 1.368644 -0.688157 -0.029295 0.006174 0.005084 0.030367 -0.000587 -0.000946 0.008277 -0.007349 -0.035271 -0.014623 0.002161 0.012463 1.688973 2.291327 -0.126236 -0.200972 1.392962 0.038290 1.382630 -0.000011 39 H 9.895060 17.537886 10.668643 0.155096 1.024816 0.79758271E+01 0.78277960E+02 1.703590 1.670446 -0.817400 2.510105 0.998948 3.316032 9.296212 0.475687 1.311960 -0.704204 -0.018662 -0.008378 -0.004739 0.020998 0.004969 0.003756 0.002869 0.001365 -0.016457 -0.007012 -0.002255 0.009267 1.704656 1.830651 0.210479 0.152301 1.753885 0.122107 1.529431 -0.000000 40 H 1.194890 18.105008 10.124653 0.155203 0.910435 0.68022298E+01 0.65694795E+02 1.696906 1.634132 -1.409457 2.224174 0.992981 3.825336 11.494754 0.430796 1.472158 -0.668179 0.014718 0.007095 -0.018246 0.024492 0.004806 -0.004361 -0.003565 -0.000021 -0.002847 -0.004785 -0.003799 0.008584 1.727812 1.660415 -0.038765 -0.391647 1.471497 0.012787 2.051523 -0.000002 41 H 5.055151 7.211884 9.966630 0.162843 0.972892 0.75015788E+01 0.72398276E+02 1.634079 1.611076 -0.766204 2.535218 0.999452 3.231535 8.941001 0.489125 1.297510 -0.707185 -0.020405 -0.006011 -0.008791 0.023017 0.003777 0.004672 0.002116 0.008974 -0.008171 -0.005098 -0.004290 0.009388 1.632379 1.717503 0.139532 0.226914 1.610437 0.133314 1.569196 0.000008 42 H 6.472323 7.839071 9.720506 0.153107 0.825176 0.60837119E+01 0.56820204E+02 1.562205 1.525998 -1.066815 2.391616 0.995152 3.537293 10.263788 0.456879 1.435392 -0.676182 0.019053 0.007215 -0.015083 0.025349 0.004052 -0.006440 -0.002731 0.006099 -0.008000 -0.006509 -0.003689 0.010197 1.579278 1.615053 0.056419 -0.350481 1.386850 -0.094256 1.735933 0.000006 43 H 3.396587 8.547458 11.068595 0.109205 1.016068 0.74639270E+01 0.71759554E+02 1.644694 1.580101 -0.782342 2.500103 0.999695 3.393062 9.291573 0.507879 1.254394 -0.715022 -0.023248 -0.022243 -0.007010 0.032930 0.002870 -0.000141 0.010573 -0.000013 -0.037704 -0.017378 0.005223 0.012155 1.653893 1.907780 0.304606 0.081740 1.644097 0.125419 1.409803 0.000010 44 H 2.738793 10.490180 12.107630 0.104948 0.945388 0.67423719E+01 0.64252062E+02 1.659170 1.568769 -1.138344 2.328732 0.996135 3.721112 10.709570 0.469564 1.368789 -0.688086 -0.030902 0.004964 0.006734 0.032014 -0.001134 -0.001361 0.010562 -0.003581 -0.032164 -0.015650 0.003307 0.012343 1.705547 2.335132 -0.110978 -0.174977 1.385901 0.041579 1.395609 0.000008 45 H 6.506520 11.609788 12.346762 0.104683 1.006873 0.75179871E+01 0.72919159E+02 1.674772 1.616585 -0.937825 2.425993 0.998200 3.557456 10.011394 0.484439 1.303547 -0.703237 0.021115 0.023390 0.009272 0.032847 0.002613 -0.001797 0.013512 -0.006010 -0.034801 -0.018688 0.002968 0.015720 1.679760 1.932983 0.297636 0.168187 1.649320 0.159268 1.456976 0.000009 46 H 7.170348 9.674652 11.352477 0.110210 0.903333 0.64470303E+01 0.60616197E+02 1.600449 1.528592 -0.956353 2.421582 0.997969 3.566189 10.119820 0.479317 1.359110 -0.690869 0.031063 -0.007836 -0.003147 0.032191 -0.005414 -0.002412 0.009976 0.001772 -0.037592 -0.016981 0.002414 0.014567 1.633563 2.192074 -0.116281 -0.112090 1.353515 0.040634 1.355100 0.000007 47 H 3.149160 12.457038 13.227775 0.166894 0.837014 0.62926229E+01 0.59408899E+02 1.591254 1.563124 -1.160571 2.352576 0.995094 3.574957 10.509491 0.445553 1.456085 -0.672186 -0.022539 -0.006989 0.004306 0.023988 0.004568 -0.001572 -0.000171 0.001874 -0.016270 -0.005753 -0.001759 0.007511 1.601334 1.959674 -0.025613 -0.156097 1.413749 0.023916 1.430579 0.000006 48 H 4.583431 12.656153 13.812320 0.171089 0.940963 0.71787977E+01 0.69783463E+02 1.695520 1.649208 -1.280918 2.292357 0.994109 3.619864 10.666917 0.443481 1.420791 -0.678856 0.015344 -0.000244 0.018803 0.024270 0.001239 0.004825 -0.001167 0.006476 -0.005194 -0.005347 -0.001506 0.006853 1.716558 1.556869 -0.049386 0.336472 1.465253 0.049639 2.127551 0.000008 49 H 0.869011 8.073407 11.902061 0.165604 0.967013 0.72481284E+01 0.70611822E+02 1.724509 1.655970 -1.283132 2.291002 0.994156 3.636264 10.719494 0.443143 1.418765 -0.679244 -0.000290 0.007034 -0.023326 0.024366 0.000767 -0.003605 -0.003284 -0.003617 0.008886 -0.005040 -0.001375 0.006415 1.752531 1.544222 0.078220 -0.115972 1.480643 -0.061542 2.232727 0.000006 50 H 1.524793 7.651270 13.264134 0.166063 0.923359 0.68164549E+01 0.63865756E+02 1.543474 1.507752 -0.665472 2.581959 0.999984 3.076423 8.232471 0.522714 1.250641 -0.717786 0.019364 -0.005926 0.012170 0.023626 -0.004005 0.007643 -0.001776 0.002964 -0.006820 -0.007985 -0.001997 0.009981 1.551174 1.855158 -0.125551 0.213276 1.383392 -0.062756 1.414973 0.000010 51 H 9.687866 10.101692 11.745436 0.110982 0.966481 0.69922451E+01 0.67583208E+02 1.711332 1.619128 -1.338228 2.238517 0.993311 3.881009 11.436513 0.450720 1.405973 -0.680042 -0.005598 -0.009243 -0.031613 0.033409 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0.64252134E+02 1.659170 1.568770 -1.138345 2.328732 0.996135 3.721113 10.709572 0.469564 1.368789 -0.688086 0.030902 0.004964 0.006734 0.032014 0.001134 0.001361 0.010562 -0.003581 -0.032164 -0.015650 0.003307 0.012343 1.705548 2.335133 0.110978 0.174978 1.385901 0.041579 1.395610 0.000008 69 H 8.580480 11.790564 5.354599 0.104684 1.006873 0.75179853E+01 0.72919134E+02 1.674772 1.616584 -0.937824 2.425993 0.998200 3.557455 10.011389 0.484440 1.303546 -0.703238 -0.021115 0.023390 0.009272 0.032847 -0.002613 0.001797 0.013512 -0.006010 -0.034801 -0.018688 0.002968 0.015720 1.679759 1.932982 -0.297636 -0.168187 1.649319 0.159268 1.456976 0.000009 70 H 7.916652 9.855428 4.360313 0.110210 0.903334 0.64470343E+01 0.60616241E+02 1.600450 1.528592 -0.956354 2.421582 0.997969 3.566190 10.119822 0.479317 1.359109 -0.690869 -0.031063 -0.007836 -0.003147 0.032191 0.005414 0.002412 0.009976 0.001772 -0.037592 -0.016981 0.002414 0.014567 1.633563 2.192074 0.116281 0.112090 1.353515 0.040634 1.355100 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-0.001375 0.006415 1.752531 1.544223 -0.078220 0.115972 1.480643 -0.061541 2.232728 0.000006 74 H 3.504207 7.832046 6.271971 0.166063 0.923359 0.68164545E+01 0.63865758E+02 1.543475 1.507753 -0.665472 2.581959 0.999984 3.076423 8.232474 0.522713 1.250642 -0.717786 -0.019364 -0.005926 0.012170 0.023626 0.004005 -0.007643 -0.001776 0.002964 -0.006820 -0.007985 -0.001997 0.009981 1.551175 1.855159 0.125551 -0.213276 1.383393 -0.062756 1.414974 0.000010 75 H 5.399134 10.282468 4.753273 0.110982 0.966481 0.69922524E+01 0.67583296E+02 1.711333 1.619129 -1.338229 2.238516 0.993311 3.881011 11.436521 0.450720 1.405973 -0.680042 0.005598 -0.009243 -0.031613 0.033409 0.004988 -0.003644 0.005238 -0.015399 0.014555 -0.013050 0.002677 0.010372 1.755191 1.456663 -0.015123 -0.171107 1.438570 0.084810 2.370339 0.000008 76 H 4.075502 9.130243 8.312284 0.107467 1.043345 0.77961399E+01 0.76305512E+02 1.716964 1.647654 -0.965824 2.415487 0.997650 3.571349 10.095511 0.479232 1.305821 -0.702944 -0.011380 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-1.100407 2.361015 0.996532 3.662873 10.626558 0.460159 1.410576 -0.680238 -0.001121 0.022986 0.029019 0.037037 -0.008034 0.005020 0.002017 -0.010096 0.005485 -0.012428 0.003771 0.008657 1.643621 1.360687 0.010442 0.045607 1.682384 0.368658 1.887791 -0.000009 80 H 4.201227 0.298870 11.945412 0.105760 0.960954 0.69599653E+01 0.67101466E+02 1.697508 1.609251 -1.296886 2.256385 0.993830 3.855387 11.296017 0.455312 1.395314 -0.682271 -0.009205 0.004976 -0.027552 0.029472 -0.005938 0.005191 0.005651 -0.012377 0.006805 -0.012972 0.003308 0.009664 1.729562 1.502867 -0.076172 0.271136 1.453200 -0.220674 2.232619 -0.000009 81 H 1.844637 20.131041 0.839060 0.159891 0.841791 0.63938771E+01 0.60294820E+02 1.570829 1.555780 -1.044452 2.409144 0.996352 3.459894 9.995714 0.457538 1.419591 -0.679959 0.024637 0.004625 -0.003389 0.025296 0.001232 -0.002355 0.000024 0.006830 -0.014882 -0.005466 -0.001110 0.006577 1.568560 1.867603 -0.001080 -0.185961 1.407179 -0.003460 1.430899 -0.000012 82 H 0.364100 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14.658599 9.582061 0.719131 18.784534 0.21884292E+03 0.44117939E+04 6.701925 5.385034 0.076871 2.111799 0.999832 21.046823 59.395897 0.611431 0.496908 -1.000184 0.012335 0.023047 -0.000737 0.026151 -0.072531 -0.017915 0.048726 -0.026268 -0.123277 -0.071844 -0.038399 0.110243 7.439883 6.381224 2.900662 0.405204 8.056588 -1.617469 7.881837 0.000010 116 C 0.785530 13.688576 10.574948 -0.407826 32.854129 0.50048808E+03 0.12189193E+05 8.889504 7.366427 -0.258049 1.908537 0.996780 31.254702 91.480335 0.618548 0.406585 -1.070478 -0.014577 -0.037614 -0.030188 0.050385 -0.007991 0.016045 0.022050 0.021102 -0.069946 -0.041343 0.013992 0.027351 9.954695 7.811813 3.261912 -0.168112 12.875551 -0.370445 9.176720 0.000014 117 C 0.331914 12.398811 9.899505 0.157394 29.490341 0.39191848E+03 0.89751188E+04 8.476718 6.735191 -0.167902 1.968874 0.999505 25.771454 73.041771 0.616207 0.434046 -1.053583 0.017293 0.050894 0.017522 0.056536 0.024522 0.011251 0.033213 -0.059907 -0.039947 -0.032163 -0.029584 0.061748 9.504796 10.578296 2.457520 0.836533 11.811292 2.788865 6.124800 0.000014 118 C 9.066281 12.147190 9.654779 -0.164773 31.292098 0.44264015E+03 0.10477437E+05 8.649375 7.061296 0.205298 2.040348 0.999109 29.707367 86.341558 0.612565 0.422425 -1.057960 -0.017411 -0.034807 -0.022916 0.045165 -0.018297 -0.012598 0.005404 -0.021047 -0.017706 -0.022838 -0.004964 0.027802 9.407445 12.193557 2.201117 1.250465 9.737047 2.382628 6.291730 0.000020 119 C 8.671002 10.974023 9.035274 -0.155980 30.199599 0.43921390E+03 0.10387285E+05 8.458254 7.039566 0.203137 2.042484 0.999166 29.579606 86.234136 0.612115 0.423104 -1.056403 0.007681 0.042020 0.016361 0.045742 0.019138 0.007874 -0.000748 0.015529 -0.005581 -0.021095 -0.002021 0.023116 9.028743 10.782675 0.527068 0.672275 10.063732 2.649381 6.239821 0.000017 120 C 9.567170 10.043552 8.667486 0.158225 29.187156 0.38363174E+03 0.87356457E+04 8.417224 6.664010 -0.094267 1.996283 0.999449 25.528426 72.070093 0.619637 0.434098 -1.053900 -0.014114 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8.669996 6.839849 4.402266 0.719131 18.784536 0.21884293E+03 0.44117943E+04 6.701925 5.385034 0.076871 2.111799 0.999832 21.046824 59.395900 0.611431 0.496908 -1.000184 -0.012335 -0.023047 0.000737 0.026151 -0.072531 -0.017915 0.048726 -0.026268 -0.123277 -0.071844 -0.038399 0.110243 7.439883 6.381224 2.900662 0.405204 8.056588 -1.617469 7.881837 0.000010 176 C 9.272470 7.809872 3.409379 -0.407826 32.854133 0.50048816E+03 0.12189195E+05 8.889504 7.366427 -0.258049 1.908537 0.996780 31.254704 91.480342 0.618548 0.406585 -1.070478 0.014577 0.037614 0.030188 0.050385 -0.007991 0.016045 0.022050 0.021102 -0.069945 -0.041343 0.013992 0.027351 9.954696 7.811814 3.261913 -0.168112 12.875552 -0.370446 9.176721 0.000014 177 C 9.726086 9.099637 4.084822 0.157394 29.490338 0.39191842E+03 0.89751174E+04 8.476718 6.735191 -0.167902 1.968874 0.999505 25.771453 73.041772 0.616206 0.434046 -1.053583 -0.017293 -0.050895 -0.017522 0.056536 0.024522 0.011251 0.033213 -0.059907 -0.039946 -0.032163 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0.701547 0.359054 -1.141453 -0.026454 -0.043269 -0.007671 0.051292 -0.048540 0.008555 -0.037863 0.098233 0.117588 -0.096296 0.026402 0.069895 8.456842 9.602561 0.477434 -3.337832 7.277263 0.695887 8.490702 0.000019 271 O 9.586280 17.497320 5.642676 -0.715510 38.696100 0.61225495E+03 0.15216411E+05 9.021733 7.654852 0.413500 2.145800 0.997324 29.854030 79.996303 0.686679 0.358899 -1.138173 -0.012310 0.038659 0.073588 0.084031 0.060869 -0.035217 -0.025495 -0.070016 0.054970 -0.082859 -0.002427 0.085286 9.710688 6.916675 -0.871928 -0.225105 8.779837 3.997893 13.435553 0.000002 272 O 0.685956 17.611034 7.501193 -0.693885 40.671067 0.66029089E+03 0.16662932E+05 9.278177 7.932010 0.362780 2.145533 0.996173 29.204352 77.933120 0.679247 0.357324 -1.143537 -0.055925 0.033531 0.006706 0.065551 0.034869 0.020607 -0.046150 0.022828 -0.039866 -0.072223 0.025118 0.047105 9.941076 11.238883 -3.994982 3.406538 9.096168 -1.679958 9.488177 -0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000559 The total net atomic charge of the unit cell is -0.000009 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= 8556 The rms potential error without charges in kcal/mol is= 8.75719 The rms potential error with partial charges in kcal/mol is= 1.48648 The RRMSE value at monopole order= 0.16974 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.47217 The RRMSE value at monopole order with cloud penetration is= 0.16811 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.75652 The RRMSE value at dipole order= 0.08639 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.73329 The RRMSE value at dipole order with cloud penetration= 0.08374 ****************************************************** 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.