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2.252590 23.092472 3.186761 0.676587 C 4.081748 24.630390 3.917666 -0.110090 C 5.715476 25.594395 8.172980 0.193157 C 4.993756 25.057834 4.868824 -0.151100 C 5.100042 24.468393 6.070038 0.113598 C 4.237750 23.475430 6.385515 -0.145836 C 7.897780 24.035283 5.503050 -0.175336 C 6.138908 6.384592 25.122636 -0.077215 C 7.464062 6.572399 24.753003 0.194513 C 3.289742 6.781189 22.662782 -0.094214 C 4.347465 5.585101 26.694209 -0.172384 C 3.216027 8.130461 22.559561 -0.040562 C 2.252590 8.786420 21.592048 0.676592 C 4.081748 8.922397 23.289376 -0.110088 C 5.715476 5.719189 26.251886 0.193274 C 4.993756 8.312392 24.135132 -0.151098 C 5.100042 6.977390 24.225269 0.113611 C 4.237750 6.207697 23.523077 -0.145834 C 7.897780 7.251861 23.566691 -0.175345 C 6.138908 -2.419455 18.254818 -0.077185 C 7.464062 -2.833470 18.276988 0.194511 C 3.289742 -4.748050 19.141281 -0.094215 C 4.347465 -0.658688 18.161410 -0.172365 C 3.216027 -5.512077 18.024388 -0.040567 C 2.252590 -6.677948 17.940067 0.676591 C 4.081748 -5.276007 16.973644 -0.110091 C 5.715476 -1.108795 18.266448 0.193151 C 4.993756 -4.238558 17.079045 -0.151100 C 5.100042 -3.492997 18.190123 0.113599 C 4.237750 -3.716266 19.207793 -0.145836 C 7.897780 -4.200577 18.281713 -0.175340 C 6.138908 -3.965137 29.313255 -0.077178 C 7.464062 -3.738929 29.660716 0.194513 C 3.289742 -2.033140 30.886645 -0.094213 C 4.347465 -4.926414 27.835089 -0.172362 C 3.216027 -2.618384 32.106759 -0.040564 C 2.252590 -2.108472 33.158593 0.676591 C 4.081748 -3.646390 32.427688 -0.110088 C 5.715476 -4.610395 28.172374 0.193149 C 4.993756 -4.073834 31.476530 -0.151099 C 5.100042 -3.484393 30.275316 0.113597 C 4.237750 -2.491430 29.959839 -0.145835 C 7.897780 -3.051283 30.842304 -0.175339 C 11.004092 -6.384592 25.122636 -0.077178 C 9.678938 -6.572399 24.753003 0.194513 C 13.853258 -6.781189 22.662782 -0.094213 C 12.795535 -5.585101 26.694209 -0.172361 C 13.926973 -8.130461 22.559561 -0.040565 C 14.890410 -8.786420 21.592048 0.676593 C 13.061252 -8.922397 23.289376 -0.110089 C 11.427524 -5.719189 26.251886 0.193149 C 12.149244 -8.312392 24.135132 -0.151100 C 12.042957 -6.977390 24.225269 0.113596 C 12.905250 -6.207697 23.523077 -0.145836 C 9.245220 -7.251861 23.566691 -0.175339 C 11.004092 2.419455 18.254818 -0.077168 C 9.678938 2.833470 18.276988 0.194503 C 13.853258 4.748050 19.141281 -0.094215 C 12.795535 0.658688 18.161410 -0.172351 C 13.926973 5.512077 18.024388 -0.040564 C 14.890410 6.677948 17.940067 0.676591 C 13.061252 5.276007 16.973644 -0.110090 C 11.427524 1.108795 18.266448 0.193093 C 12.149244 4.238558 17.079045 -0.151099 C 12.042957 3.492997 18.190123 0.113599 C 12.905250 3.716266 19.207793 -0.145832 C 9.245220 4.200577 18.281713 -0.175343 C 11.004092 3.965137 29.313255 -0.077191 C 9.678938 3.738929 29.660716 0.194516 C 13.853258 2.033140 30.886645 -0.094214 C 12.795535 4.926414 27.835089 -0.172368 C 13.926973 2.618384 32.106759 -0.040568 C 14.890410 2.108472 33.158593 0.676592 C 13.061252 3.646390 32.427688 -0.110089 C 11.427524 4.610395 28.172374 0.193157 C 12.149244 4.073834 31.476530 -0.151099 C 12.042957 3.484393 30.275316 0.113601 C 12.905250 2.491430 29.959839 -0.145835 C 9.245220 3.051283 30.842304 -0.175338 C 11.004092 27.368592 11.222718 -0.077216 C 9.678938 27.556399 11.592351 0.194512 C 13.853258 27.765189 13.682572 -0.094214 C 12.795535 26.569101 9.651145 -0.172384 C 13.926973 29.114461 13.785793 -0.040563 C 14.890410 29.770420 14.753306 0.676593 C 13.061252 29.906397 13.055978 -0.110089 C 11.427524 26.703189 10.093468 0.193273 C 12.149244 29.296392 12.210222 -0.151096 C 12.042957 27.961390 12.120085 0.113611 C 12.905250 27.191697 12.822277 -0.145834 C 9.245220 28.235861 12.778663 -0.175346 C 11.004092 18.564545 18.090536 -0.077189 C 9.678938 18.150530 18.068366 0.194517 C 13.853258 16.235950 17.204073 -0.094212 C 12.795535 20.325312 18.183944 -0.172366 C 13.926973 15.471923 18.320966 -0.040566 C 14.890410 14.306052 18.405287 0.676591 C 13.061252 15.707993 19.371710 -0.110090 C 11.427524 19.875205 18.078906 0.193158 C 12.149244 16.745442 19.266309 -0.151100 C 12.042957 17.491003 18.155231 0.113599 C 12.905250 17.267734 17.137561 -0.145835 C 9.245220 16.783423 18.063641 -0.175336 C 11.004092 17.018863 7.032099 -0.077176 C 9.678938 17.245071 6.684638 0.194513 C 13.853258 18.950860 5.458709 -0.094215 C 12.795535 16.057586 8.510265 -0.172362 C 13.926973 18.365616 4.238595 -0.040562 C 14.890410 18.875528 3.186761 0.676595 C 13.061252 17.337610 3.917666 -0.110090 C 11.427524 16.373605 8.172980 0.193149 C 12.149244 16.910166 4.868824 -0.151102 C 12.042957 17.499607 6.070038 0.113595 C 12.905250 18.492570 6.385515 -0.145838 C 9.245220 17.932717 5.503050 -0.175339 N 10.587517 5.118417 27.185598 -0.322654 N 10.587517 0.000000 18.320239 -0.322495 N 10.587517 -5.118627 27.185234 -0.322655 N 10.587517 15.865583 9.159756 -0.322654 N 10.587517 20.983790 18.025478 -0.322654 N 10.587517 26.102417 9.159756 -0.322654 N 6.555483 26.102417 9.159756 -0.322655 N 6.555483 20.983790 18.025478 -0.322654 N 6.555483 15.865373 9.160120 -0.322654 N 6.555483 -5.118417 27.185598 -0.322655 N 6.555483 -0.000210 18.319876 -0.322661 N 6.555483 5.118417 27.185598 -0.322654 N 8.571500 6.143066 25.492268 -0.333520 N 8.571500 -1.978581 18.279169 -0.333517 N 8.571500 -4.164485 28.919271 -0.333517 N 8.571500 14.840934 10.853086 -0.333516 N 8.571500 22.962581 18.066185 -0.333521 N 8.571500 25.148485 7.426083 -0.333511 N 8.571500 27.127066 10.853086 -0.333521 N 8.571500 19.005419 18.066185 -0.333511 N 8.571500 16.819515 7.426083 -0.333516 N 8.571500 -6.143066 25.492268 -0.333517 N 8.571500 1.978581 18.279169 -0.333521 N 8.571500 4.164485 28.919271 -0.333511 Cl 8.571500 2.821089 25.858992 -0.413289 Cl 8.571500 0.000000 20.972723 -0.413295 Cl 8.571500 -2.821089 25.858992 -0.413279 Cl 8.571500 18.162911 10.486362 -0.413289 Cl 8.571500 20.984000 15.372631 -0.413286 Cl 8.571500 23.805089 10.486362 -0.413291 O 15.790074 8.050931 21.121376 -0.590186 O 14.683322 9.980620 21.308191 -0.664909 O 15.790074 -6.717818 18.812355 -0.590187 O 14.683322 -7.520875 17.047788 -0.664921 O 15.790074 -1.333114 32.756977 -0.590216 O 14.683322 -2.459744 34.334729 -0.664909 O 15.790074 12.933069 15.223978 -0.590186 O 14.683322 11.003380 15.037163 -0.664909 O 15.790074 27.701818 17.532999 -0.590186 O 14.683322 28.504875 19.297566 -0.664920 O 15.790074 22.317114 3.588377 -0.590196 O 14.683322 23.443744 2.010625 -0.664923 O 1.352926 29.034931 15.223978 -0.590186 O 2.459678 30.964620 15.037163 -0.664907 O 1.352926 14.266182 17.532999 -0.590186 O 2.459678 13.463125 19.297566 -0.664921 O 1.352926 19.650886 3.588377 -0.590207 O 2.459678 18.524256 2.010625 -0.664914 O 1.352926 -8.050931 21.121376 -0.590184 O 2.459678 -9.980620 21.308191 -0.664908 O 1.352926 6.717818 18.812355 -0.590187 O 2.459678 7.520875 17.047788 -0.664920 O 1.352926 1.333114 32.756977 -0.590220 O 2.459678 2.459744 34.334729 -0.664910 O 1.352926 12.933069 15.223978 -0.590187 O 2.459678 11.003380 15.037163 -0.664909 O 1.352926 27.701818 17.532999 -0.590186 O 2.459678 28.504875 19.297566 -0.664920 O 1.352926 22.317114 3.588377 -0.590208 O 2.459678 23.443744 2.010625 -0.664913 O 1.352926 8.050931 21.121376 -0.590186 O 2.459678 9.980620 21.308191 -0.664909 O 1.352926 -6.717818 18.812355 -0.590187 O 2.459678 -7.520875 17.047788 -0.664921 O 1.352926 -1.333114 32.756977 -0.590220 O 2.459678 -2.459744 34.334729 -0.664907 O 15.790074 -8.050931 21.121376 -0.590185 O 14.683322 -9.980620 21.308191 -0.664909 O 15.790074 6.717818 18.812355 -0.590187 O 14.683322 7.520875 17.047788 -0.664921 O 15.790074 1.333114 32.756977 -0.590213 O 14.683322 2.459744 34.334729 -0.664897 O 15.790074 29.034931 15.223978 -0.590186 O 14.683322 30.964620 15.037163 -0.664908 O 15.790074 14.266182 17.532999 -0.590186 O 14.683322 13.463125 19.297566 -0.664921 O 15.790074 19.650886 3.588377 -0.590202 O 14.683322 18.524256 2.010625 -0.664923 O 15.375557 9.456859 18.770558 -1.158167 O 15.375557 -9.456859 18.770558 -1.158167 O 15.375557 0.000000 35.150319 -1.158278 O 15.375557 11.527141 17.574796 -1.158167 O 15.375557 30.440859 17.574796 -1.158167 O 15.375557 20.983790 1.195399 -1.158148 O 1.767443 30.440859 17.574796 -1.158167 O 1.767443 11.527141 17.574796 -1.158166 O 1.767443 20.984000 1.195035 -1.158241 O 1.767443 -9.456859 18.770558 -1.158167 O 1.767443 9.456859 18.770558 -1.158167 O 1.767443 0.000000 35.150319 -1.158253 O 0.000000 10.326436 20.346493 -1.155666 O 0.000000 -8.526639 17.229152 -1.155772 O 0.000000 -1.799798 35.115064 -1.155762 O 0.000000 10.657564 15.998861 -1.155665 O 0.000000 29.510639 19.116202 -1.155774 O 0.000000 22.783798 1.230290 -1.155756 O 0.000000 31.310436 15.998861 -1.155666 O 0.000000 12.457361 19.116202 -1.155773 O 0.000000 19.184202 1.230290 -1.155720 O 0.000000 -10.326436 20.346493 -1.155666 O 0.000000 8.526639 17.229152 -1.155773 O 0.000000 1.799798 35.115064 -1.155742 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 Zr 15.383100 11.373958 19.700272 2.289163 117.209366 0.23351005E+04 0.76063954E+05 18.111333 14.784062 1.181504 2.173563 0.999384 57.616870 143.348244 0.535697 0.351005 -1.220318 0.041717 -0.017394 -0.030016 0.054257 -0.010797 -0.018749 0.089020 0.113870 0.091641 -0.123613 0.032244 0.091369 25.545586 18.163884 -1.382645 -2.394151 36.478470 -12.540963 21.994403 0.000000 2 Zr 15.383100 -9.610042 16.645082 2.289165 117.208826 0.23350877E+04 0.76063416E+05 18.111268 14.784012 1.181516 2.173567 0.999384 57.616774 143.347797 0.535699 0.351004 -1.220319 0.041718 -0.017395 0.030015 0.054257 -0.010797 0.018748 -0.089021 0.113869 0.091648 -0.123614 0.032244 0.091370 25.545490 18.163816 -1.382601 2.394153 36.478282 12.540935 21.994372 -0.000001 3 Zr 15.383100 19.220085 0.000000 2.289265 117.191835 0.23346850E+04 0.76047031E+05 18.109415 14.782601 1.181661 2.173634 0.999383 57.613896 143.337620 0.535732 0.350998 -1.220324 0.041724 0.034789 0.000016 0.054325 0.021626 0.000008 0.000015 -0.040197 -0.370743 -0.123581 0.032267 0.091314 25.542516 18.161567 2.764399 -0.000008 14.753922 0.000269 43.712060 0.000000 4 Zr 15.383100 9.610042 16.645082 2.289164 117.209219 0.23350977E+04 0.76063839E+05 18.111316 14.784052 1.181507 2.173564 0.999384 57.616845 143.348146 0.535698 0.351005 -1.220318 0.041717 0.017395 0.030015 0.054257 0.010797 0.018749 0.089020 0.113869 0.091643 -0.123613 0.032244 0.091369 25.545541 18.163860 1.382668 2.394131 36.478386 -12.540930 21.994376 -0.000000 5 Zr 15.383100 -11.373958 19.700272 2.289164 117.208988 0.23350910E+04 0.76063553E+05 18.111287 14.784024 1.181512 2.173566 0.999384 57.616803 143.347917 0.535699 0.351005 -1.220319 0.041718 0.017394 -0.030015 0.054257 0.010798 -0.018749 -0.089020 0.113869 0.091645 -0.123613 0.032244 0.091370 25.545535 18.163839 1.382581 -2.394178 36.478357 12.540969 21.994409 0.000001 6 Zr 15.383100 22.747915 0.000000 2.289170 117.201359 0.23350042E+04 0.76059931E+05 18.110402 14.783661 1.181860 2.173670 0.999384 57.616328 143.345423 0.535711 0.351000 -1.220324 0.041717 -0.034694 -0.000048 0.054258 -0.021627 0.000014 -0.000005 -0.040203 -0.370920 -0.123640 0.032293 0.091347 25.543504 18.163135 -2.764712 -0.000232 14.754745 0.001092 43.712632 -0.000000 7 Zr 1.759900 -9.610042 16.645082 2.289165 117.208849 0.23350876E+04 0.76063413E+05 18.111272 14.784012 1.181516 2.173567 0.999384 57.616771 143.347792 0.535699 0.351005 -1.220319 -0.041718 -0.017395 0.030015 0.054257 0.010797 -0.018748 -0.089021 0.113869 0.091649 -0.123614 0.032244 0.091371 25.545511 18.163824 1.382631 -2.394147 36.478346 12.540938 21.994362 -0.000000 8 Zr 1.759900 11.373958 19.700272 2.289163 117.209368 0.23351004E+04 0.76063951E+05 18.111333 14.784061 1.181504 2.173563 0.999384 57.616870 143.348242 0.535697 0.351005 -1.220318 -0.041717 -0.017395 -0.030016 0.054257 0.010797 0.018749 0.089020 0.113870 0.091641 -0.123613 0.032244 0.091369 25.545589 18.163882 1.382661 2.394138 36.478470 -12.540971 21.994415 0.000000 9 Zr 1.759900 19.220085 0.000000 2.289252 117.187088 0.23346476E+04 0.76045440E+05 18.108819 14.782403 1.181978 2.173723 0.999383 57.613944 143.336957 0.535740 0.350994 -1.220329 -0.041708 0.034785 -0.000007 0.054310 -0.021617 0.000016 0.000003 -0.040128 -0.370816 -0.123605 0.032309 0.091296 25.540911 18.161284 -2.764491 -0.000243 14.754229 0.000014 43.707219 0.000000 10 Zr 1.759900 -11.373958 19.700272 2.289163 117.208971 0.23350916E+04 0.76063580E+05 18.111285 14.784026 1.181512 2.173566 0.999384 57.616810 143.347943 0.535699 0.351005 -1.220319 -0.041718 0.017394 -0.030015 0.054257 -0.010798 0.018749 -0.089020 0.113869 0.091646 -0.123613 0.032243 0.091370 25.545509 18.163831 -1.382632 2.394140 36.478335 12.540927 21.994362 0.000001 11 Zr 1.759900 9.610042 16.645082 2.289164 117.209242 0.23350975E+04 0.76063830E+05 18.111319 14.784051 1.181507 2.173564 0.999384 57.616842 143.348136 0.535698 0.351005 -1.220318 -0.041717 0.017395 0.030015 0.054257 -0.010797 -0.018748 0.089021 0.113869 0.091642 -0.123613 0.032244 0.091369 25.545564 18.163864 -1.382575 -2.394187 36.478408 -12.540966 21.994420 -0.000000 12 Zr 1.759900 22.747915 0.000000 2.289266 117.185587 0.23346112E+04 0.76043939E+05 18.108656 14.782278 1.181980 2.173728 0.999383 57.613578 143.335636 0.535743 0.350994 -1.220329 -0.041715 -0.034785 0.000001 0.054315 0.021611 -0.000003 0.000005 -0.040090 -0.370820 -0.123607 0.032328 0.091279 25.540677 18.161069 2.764443 -0.000082 14.754142 -0.000012 43.706821 -0.000000 13 Zr 0.000000 8.362963 19.401877 2.397344 79.477940 0.14586311E+04 0.42508169E+05 15.516726 12.920003 1.965354 2.436649 0.999043 54.545853 131.036786 0.489743 0.429152 -1.153201 0.000000 0.042436 -0.024498 0.049000 -0.000000 -0.000000 -0.073515 -0.131104 -0.038732 -0.059097 -0.055347 0.114443 21.000727 26.731938 0.000015 0.000003 18.506876 -0.642899 17.763367 0.000004 14 Zr 0.000000 -8.362963 19.401877 2.397344 79.478070 0.14586329E+04 0.42508228E+05 15.516735 12.920004 1.965355 2.436649 0.999043 54.545840 131.036706 0.489743 0.429151 -1.153201 -0.000000 -0.042436 -0.024498 0.049000 -0.000000 0.000000 0.073515 -0.131104 -0.038733 -0.059097 -0.055347 0.114444 21.000771 26.732043 0.000017 -0.000038 18.506880 0.642876 17.763390 0.000003 15 Zr 0.000000 0.000000 33.886954 2.397494 79.477789 0.14586594E+04 0.42508923E+05 15.516397 12.919898 1.965468 2.436721 0.999049 54.542285 131.025313 0.489761 0.429137 -1.153219 -0.000003 -0.000002 0.049026 0.049026 0.000001 -0.000006 0.000002 -0.003465 0.343142 -0.058923 -0.055458 0.114381 21.000156 26.728428 0.000005 0.000035 17.392566 -0.000044 18.879473 0.000003 16 Zr 0.000000 12.621037 16.943477 2.397344 79.478001 0.14586310E+04 0.42508167E+05 15.516735 12.920004 1.965354 2.436648 0.999043 54.545852 131.036788 0.489743 0.429152 -1.153201 0.000000 -0.042435 0.024498 0.048999 -0.000000 0.000000 -0.073515 -0.131104 -0.038732 -0.059097 -0.055347 0.114444 21.000769 26.732026 0.000009 -0.000033 18.506897 -0.642882 17.763384 0.000003 17 Zr 0.000000 29.346963 16.943477 2.397344 79.478010 0.14586324E+04 0.42508212E+05 15.516729 12.920003 1.965354 2.436649 0.999043 54.545841 131.036719 0.489743 0.429152 -1.153201 -0.000000 0.042436 0.024498 0.048999 0.000000 0.000000 0.073515 -0.131104 -0.038733 -0.059097 -0.055347 0.114444 21.000744 26.731987 -0.000003 0.000001 18.506863 0.642876 17.763383 0.000003 18 Zr 0.000000 20.984000 2.458400 2.397409 79.477988 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0.86651566E+02 1.803101 1.653770 -0.946086 2.435295 0.998744 3.252950 8.638578 0.530530 1.168963 -0.737645 0.035912 0.011342 -0.011895 0.039494 0.004628 -0.001187 -0.009609 0.030028 -0.018806 -0.019327 0.000182 0.019145 1.910300 2.177606 0.340118 -0.469485 1.574511 -0.373892 1.978784 -0.000067 27 H 13.092109 9.868775 23.213778 0.112116 1.362125 0.10124612E+02 0.10348078E+03 1.902812 1.765835 -1.069648 2.363637 0.997369 3.429221 9.217962 0.518886 1.154923 -0.741009 -0.000522 0.040230 -0.000704 0.040239 -0.006190 -0.009584 0.006185 -0.019683 -0.034824 -0.018215 -0.001732 0.019948 1.994642 1.658433 0.208519 -0.202547 2.666923 -0.256235 1.658569 -0.000005 28 H 11.580096 8.857346 24.667592 0.111347 1.303710 0.98809586E+01 0.10019780E+03 1.838948 1.738834 -1.006979 2.393833 0.997975 3.360417 8.945039 0.526379 1.147489 -0.743536 -0.019826 0.023114 0.021106 0.037051 -0.003231 -0.013770 0.004335 -0.020908 -0.011852 -0.020173 0.004203 0.015970 1.881032 1.989416 -0.189807 -0.440637 1.826877 0.202887 1.826802 0.000018 29 H 12.867536 5.262787 23.617211 0.116830 1.240092 0.93734203E+01 0.93980813E+02 1.795216 1.708072 -0.881528 2.458023 0.998916 3.283934 8.745032 0.523383 1.167201 -0.739001 -0.000880 -0.039686 0.003174 0.039822 -0.002081 -0.011688 0.000744 -0.018459 -0.030802 -0.019284 0.004461 0.014823 1.832914 1.529159 0.104050 -0.145944 2.308685 -0.169093 1.660899 0.000010 30 H 9.805796 7.631881 22.901208 0.132831 1.255565 0.89853312E+01 0.89488787E+02 1.831081 1.687212 -1.018430 2.402561 0.998396 3.298748 8.866760 0.517648 1.188055 -0.732889 0.017658 0.015284 -0.032830 0.040289 -0.000194 -0.004080 -0.015665 0.013474 0.031869 -0.020242 0.000912 0.019330 1.932851 2.183318 0.322684 -0.483944 1.600051 -0.353416 2.015185 -0.000069 31 H 14.439549 -4.910256 19.873640 0.118228 1.222525 0.88190716E+01 0.87410173E+02 1.790765 1.661936 -1.005173 2.401135 0.997893 3.356934 8.996841 0.526174 1.174457 -0.735115 0.025149 -0.005455 0.032226 0.041240 -0.004421 0.012760 0.006625 -0.000123 0.031231 -0.016846 -0.001307 0.018154 1.869488 1.942426 -0.325854 0.434781 1.658693 -0.216509 2.007346 0.000000 32 H 13.561827 -1.214974 18.103621 0.132665 1.244220 0.87739801E+01 0.86655326E+02 1.803121 1.653783 -0.946080 2.435288 0.998743 3.253009 8.638697 0.530537 1.168938 -0.737651 0.035914 -0.015973 -0.003872 0.039496 -0.003342 -0.003414 0.002376 0.017502 -0.056410 -0.019332 0.000183 0.019149 1.910325 2.177644 -0.576655 -0.059816 2.201541 0.011894 1.351791 -0.000066 33 H 13.092109 -5.814666 16.191855 0.112115 1.362120 0.10124558E+02 0.10348006E+03 1.902805 1.765828 -1.069643 2.363640 0.997369 3.429213 9.217922 0.518888 1.154920 -0.741009 -0.000522 -0.020724 -0.034488 0.040239 -0.005206 0.010153 0.008708 0.006114 0.042565 -0.018215 -0.001731 0.019946 1.994635 1.658426 -0.279667 -0.079311 2.132554 0.564747 2.192924 -0.000001 34 H 11.580096 -4.049912 16.340871 0.111347 1.303715 0.98810130E+01 0.10019849E+03 1.838952 1.738838 -1.006997 2.393824 0.997975 3.360431 8.945084 0.526379 1.147488 -0.743536 -0.019826 0.006721 -0.030571 0.037051 -0.010309 0.009683 0.004925 -0.004867 0.036269 -0.020173 0.004201 0.015971 1.881034 1.989417 -0.286697 0.384696 1.651116 -0.101409 2.002570 0.000023 35 H 12.867536 -3.162289 19.979041 0.116827 1.240077 0.93732710E+01 0.93978787E+02 1.795186 1.708046 -0.881554 2.458009 0.998915 3.283931 8.744952 0.523394 1.167183 -0.739005 -0.000880 0.022592 0.032782 0.039822 -0.009082 0.007647 0.010294 0.000659 0.026549 -0.019284 0.004461 0.014823 1.832882 1.529136 -0.178410 -0.017136 1.969248 0.365036 2.000261 0.000011 36 H 9.805796 -4.966913 18.285348 0.132830 1.255555 0.89852438E+01 0.89487631E+02 1.831064 1.687199 -1.018433 2.402559 0.998396 3.298741 8.866705 0.517653 1.188048 -0.732891 0.017658 -0.036073 0.003179 0.040289 -0.003437 0.002208 -0.001984 -0.017097 -0.059840 -0.020242 0.000912 0.019330 1.932830 2.183291 -0.580440 -0.037479 2.217442 -0.003051 1.397756 -0.000067 37 H 14.439549 -1.317795 30.660941 0.118229 1.222517 0.88189907E+01 0.87409073E+02 1.790747 1.661921 -1.005165 2.401140 0.997893 3.356927 8.996774 0.526181 1.174446 -0.735118 0.025149 0.030636 -0.011389 0.041240 0.013260 -0.002551 -0.010047 -0.006051 0.013446 -0.016846 -0.001307 0.018153 1.869469 1.942405 0.539450 0.064806 2.107664 -0.042718 1.558338 0.000000 38 H 13.561827 -4.698318 28.345742 0.132675 1.244146 0.87734037E+01 0.86648317E+02 1.803063 1.653739 -0.946075 2.435300 0.998744 3.252914 8.638414 0.530539 1.168953 -0.737648 0.035912 0.004631 0.015770 0.039495 -0.001286 0.004602 0.007234 0.034142 -0.006468 -0.019328 0.000182 0.019146 1.910257 2.177555 0.236518 0.529274 1.553885 0.361988 1.999332 -0.000065 39 H 13.092109 -4.054109 33.285075 0.112117 1.362155 0.10124900E+02 0.10348469E+03 1.902862 1.765878 -1.069640 2.363643 0.997369 3.429238 9.218117 0.518871 1.154946 -0.741003 -0.000523 -0.019506 0.035192 0.040240 0.011396 -0.000569 -0.014893 -0.004599 0.010428 -0.018215 -0.001732 0.019947 1.994698 1.658473 0.071153 0.281870 1.688792 -0.308525 2.636829 0.000001 40 H 11.580096 -4.807434 31.682245 0.111347 1.303730 0.98811774E+01 0.10020081E+03 1.838991 1.738873 -1.006968 2.393839 0.997975 3.360423 8.945160 0.526363 1.147515 -0.743530 -0.019826 -0.029836 0.009465 0.037052 0.013540 0.004086 -0.009260 -0.012377 0.013739 -0.020173 0.004202 0.015970 1.881075 1.989462 0.476523 0.055943 2.002573 -0.101480 1.651190 0.000025 41 H 12.867536 -2.100498 29.094456 0.116831 1.240099 0.93734883E+01 0.93981703E+02 1.795226 1.708081 -0.881531 2.458021 0.998916 3.283942 8.745074 0.523380 1.167204 -0.739001 -0.000880 0.017094 -0.035956 0.039822 0.011163 0.004041 -0.011037 -0.000630 0.022681 -0.019284 0.004461 0.014822 1.832924 1.529165 0.074366 0.163081 1.676416 -0.195957 2.293190 0.000011 42 H 9.805796 -2.664968 31.504153 0.132833 1.255539 0.89850993E+01 0.89485792E+02 1.831045 1.687182 -1.018420 2.402567 0.998396 3.298719 8.866613 0.517658 1.188043 -0.732892 0.017658 0.020789 0.029651 0.040289 0.003631 0.001872 0.017649 0.010036 0.021559 -0.020241 0.000911 0.019330 1.932809 2.183263 0.257757 0.521408 1.605305 0.356455 2.009859 -0.000067 43 H 14.439549 14.755949 14.189226 0.118229 1.222554 0.88193449E+01 0.87413684E+02 1.790803 1.661969 -1.005187 2.401129 0.997893 3.356985 8.997061 0.526165 1.174467 -0.735113 0.025149 0.025181 0.020837 0.041240 0.008839 0.010207 0.003422 -0.017526 -0.020974 -0.016845 -0.001307 0.018152 1.869530 1.942470 0.213609 0.499607 1.732718 0.259234 1.933403 -0.000002 44 H 13.561827 15.070709 10.104008 0.132676 1.244159 0.87735151E+01 0.86649697E+02 1.803076 1.653749 -0.946083 2.435296 0.998744 3.252930 8.638472 0.530537 1.168952 -0.737648 0.035912 -0.011342 0.011895 0.039494 -0.004628 0.001187 -0.009609 0.030029 -0.018806 -0.019328 0.000183 0.019145 1.910271 2.177571 -0.340110 0.469474 1.574490 -0.373883 1.978754 -0.000070 45 H 13.092109 11.115225 13.131576 0.112117 1.362134 0.10124703E+02 0.10348204E+03 1.902829 1.765850 -1.069643 2.363640 0.997369 3.429224 9.218012 0.518880 1.154932 -0.741007 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1.831068 1.687201 -1.018431 2.402561 0.998396 3.298738 8.866707 0.517652 1.188050 -0.732890 0.017658 -0.015284 0.032830 0.040289 0.000194 0.004080 -0.015665 0.013473 0.031869 -0.020242 0.000912 0.019330 1.932835 2.183298 -0.322680 0.483938 1.600039 -0.353411 2.015169 -0.000070 49 H 14.439549 25.894256 16.471714 0.118230 1.222519 0.88190227E+01 0.87409585E+02 1.790761 1.661933 -1.005169 2.401139 0.997893 3.356924 8.996815 0.526174 1.174459 -0.735115 0.025149 0.005455 -0.032227 0.041241 0.004421 -0.012760 0.006625 -0.000123 0.031231 -0.016846 -0.001307 0.018154 1.869484 1.942421 0.325854 -0.434780 1.658690 -0.216509 2.007341 -0.000002 50 H 13.561827 22.198974 18.241733 0.132674 1.244186 0.87737522E+01 0.86652813E+02 1.803121 1.653787 -0.946079 2.435298 0.998744 3.252956 8.638641 0.530523 1.168974 -0.737643 0.035912 0.015973 0.003875 0.039494 0.003342 0.003415 0.002375 0.017499 -0.056395 -0.019327 0.000182 0.019145 1.910322 2.177632 0.576654 0.059810 2.201542 0.011891 1.351791 -0.000069 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16.128011 18.534991 -12.284654 -0.769182 20.814163 -1.701953 9.034880 -0.000075 299 C 4.237750 3.716266 19.207793 -0.145833 36.238625 0.42185035E+03 0.98471245E+04 9.551631 6.834588 0.205612 2.039648 0.999718 29.268336 83.948994 0.631913 0.415238 -1.064541 -0.019817 0.023356 -0.005594 0.031137 0.005547 0.006922 -0.022438 -0.014000 0.048000 -0.024330 -0.007307 0.031637 13.138611 14.553563 -9.253580 -2.000893 16.185434 -0.022650 8.676836 0.000211 300 C 7.897780 4.200577 18.281713 -0.175401 37.013533 0.44482967E+03 0.10519503E+05 9.587457 6.985100 0.152285 2.007266 0.999757 30.177466 87.050535 0.629683 0.411323 -1.067332 0.011546 0.003508 0.015751 0.019842 -0.005035 -0.000781 0.003277 -0.052916 -0.010703 -0.025159 -0.003899 0.029058 11.894579 18.031619 -1.508003 0.180862 12.819665 0.039897 4.832452 0.003103 301 C 6.138908 3.965137 29.313255 -0.077189 55.196936 0.46250821E+03 0.10981441E+05 12.488361 7.153470 -0.017450 1.992286 0.999201 28.072034 79.632149 0.621757 0.414902 -1.071154 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0.10072050E+05 9.600261 6.864814 0.158773 2.012358 0.999747 29.887966 85.844902 0.635149 0.411340 -1.067309 -0.001523 0.000276 -0.009435 0.009562 -0.001651 -0.003588 0.014525 0.039587 -0.062444 -0.030777 0.000129 0.030648 12.263872 12.411037 0.204507 -1.487136 8.483358 -6.397271 15.897223 0.002416 305 C 3.216027 2.618384 32.106759 -0.040565 41.189787 0.42705276E+03 0.99144832E+04 10.417706 6.826092 0.037930 2.016105 0.999353 27.147283 75.526389 0.644798 0.409161 -1.077598 0.033181 0.018407 -0.037537 0.053374 -0.002397 0.007289 -0.005720 0.010795 -0.011811 -0.010339 -0.002053 0.012392 16.576880 18.149496 7.259281 -11.296695 11.063180 -4.404665 20.517964 0.000141 306 C 2.252590 2.108472 33.158593 0.676592 24.069758 0.23096103E+03 0.47078326E+04 7.967403 5.510018 -0.194785 2.018619 0.999056 21.388239 60.215526 0.609572 0.492945 -1.004618 -0.055214 -0.025008 0.065223 0.089040 -0.086041 0.016310 -0.003556 -0.051682 -0.185072 -0.071858 -0.049693 0.121551 11.702228 12.674290 4.731848 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4.237750 14.776303 12.822277 -0.145836 36.239314 0.42185534E+03 0.98472747E+04 9.551757 6.834632 0.205589 2.039637 0.999718 29.268566 83.949931 0.631910 0.415239 -1.064540 -0.019817 -0.016525 0.017430 0.031139 0.003220 0.008263 -0.003856 -0.046186 -0.048549 -0.024330 -0.007310 0.031640 13.138919 14.553990 2.894110 -9.014585 10.573761 -3.262770 14.289005 0.000209 324 C 7.897780 13.732139 12.778663 -0.175341 37.011767 0.44480385E+03 0.10518725E+05 9.587094 6.984844 0.152338 2.007292 0.999757 30.176641 87.047063 0.629702 0.411317 -1.067338 0.011546 0.011886 0.010909 0.019839 0.001842 -0.004752 -0.012135 -0.026217 0.069377 -0.025157 -0.003899 0.029056 11.894099 18.030774 0.910637 -1.215607 6.794467 -3.438511 10.857057 0.003099 325 C 6.138908 23.403455 18.090536 -0.077217 55.197706 0.46251861E+03 0.10981741E+05 12.488339 7.153483 -0.017186 1.992360 0.999202 28.072636 79.633856 0.621766 0.414894 -1.071160 -0.021631 0.025054 -0.007501 0.033939 -0.044823 0.001934 0.007094 -0.002072 0.116568 -0.064652 0.024473 0.040179 19.867292 24.567901 -2.873380 -0.719840 28.637468 0.507495 6.396508 0.002267 326 C 7.464062 23.817470 18.068366 0.194513 41.349276 0.38952997E+03 0.89383944E+04 10.693415 6.750059 -0.121014 1.971273 0.999646 26.405373 75.785343 0.608530 0.438637 -1.047101 0.054799 -0.032187 -0.012476 0.064765 -0.000919 -0.003029 0.002753 0.000599 -0.001875 -0.003890 -0.000631 0.004520 15.358186 27.613141 1.781585 -0.631448 13.188806 0.050411 5.272610 0.001524 327 C 3.289742 25.732050 17.204073 -0.094213 35.479264 0.41313726E+03 0.95930429E+04 9.435794 6.781630 0.058331 1.991157 0.999661 28.944010 82.785944 0.631886 0.417451 -1.063184 0.019833 -0.012451 0.015034 0.027828 0.007918 0.020675 -0.006965 0.019731 0.024804 -0.024398 -0.003318 0.027716 12.951167 13.667914 -9.048098 0.692114 16.148535 1.363633 9.037050 -0.000091 328 C 4.347465 21.642688 18.183944 -0.172384 37.094191 0.42960440E+03 0.10071474E+05 9.599743 6.864583 0.158781 2.012367 0.999747 29.887495 85.842632 0.635171 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37.060818 0.42045735E+03 0.98153214E+04 9.723195 6.837919 0.042659 1.979553 0.999599 29.415178 84.621533 0.629167 0.417020 -1.062446 0.007383 -0.017740 -0.020043 0.027765 0.007272 0.000113 0.015776 -0.004637 0.070230 -0.021709 -0.008242 0.029952 13.497753 14.724702 -9.689759 0.816486 16.675983 1.589713 9.092575 -0.000109 332 C 5.715476 22.092795 18.078906 0.193274 42.903822 0.38452380E+03 0.87911548E+04 10.946678 6.696433 -0.069637 1.988683 0.999662 26.277717 75.172151 0.612616 0.437316 -1.048353 0.026032 -0.054649 -0.010522 0.061440 0.000194 -0.000092 -0.000420 0.004953 -0.001474 -0.002332 -0.000401 0.002733 16.823811 12.677136 2.211777 -0.495745 32.256695 0.087084 5.537601 0.001246 333 C 4.993756 25.222558 19.266309 -0.151097 36.467151 0.41960337E+03 0.98046165E+04 9.650621 6.847426 0.110971 2.005947 0.999617 29.603824 85.608915 0.625558 0.419032 -1.059631 -0.028308 0.020269 -0.004747 0.035139 0.006773 0.017411 -0.012111 0.015480 0.045398 -0.026236 -0.001411 0.027647 13.456032 14.332628 -9.500043 -0.598688 16.963095 2.942022 9.072373 0.000224 334 C 5.100042 24.476997 18.155231 0.113613 38.800542 0.39612974E+03 0.91059243E+04 10.286671 6.775602 -0.434105 1.879190 0.999022 26.378848 75.176606 0.613098 0.434600 -1.052080 0.019360 -0.015653 -0.003136 0.025093 -0.002587 -0.014608 -0.008136 -0.005529 -0.118593 -0.044171 0.020444 0.023726 16.128119 18.535141 -12.284760 0.769186 20.814280 1.701971 9.034935 -0.000076 335 C 4.237750 24.700266 17.137561 -0.145833 36.238733 0.42185182E+03 0.98471672E+04 9.551631 6.834584 0.205601 2.039644 0.999718 29.268444 83.949338 0.631916 0.415237 -1.064542 -0.019817 0.023357 0.005594 0.031138 0.005547 -0.006921 0.022437 -0.013998 0.048002 -0.024330 -0.007307 0.031637 13.138621 14.553567 -9.253581 2.000883 16.185441 0.022679 8.676856 0.000209 336 C 7.897780 25.184577 18.063641 -0.175345 37.012065 0.44480573E+03 0.10518787E+05 9.587162 6.984866 0.152362 2.007299 0.999757 30.176720 87.047536 0.629700 0.411317 -1.067336 0.011551 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0.95930671E+04 9.435796 6.781609 0.058333 1.991157 0.999660 28.944110 82.786029 0.631892 0.417447 -1.063187 0.019831 0.019246 0.003266 0.027827 0.013946 -0.017195 -0.006159 -0.002998 -0.043401 -0.024400 -0.003317 0.027717 12.951224 13.668047 5.123484 7.489900 9.633994 2.397577 15.551631 -0.000091 340 C 4.347465 25.910414 8.510265 -0.172366 37.095213 0.42960318E+03 0.10071440E+05 9.599960 6.864609 0.158835 2.012386 0.999747 29.887288 85.842077 0.635165 0.411335 -1.067314 -0.001522 0.000277 0.009437 0.009563 -0.001651 0.003587 -0.014521 0.039589 -0.062440 -0.030773 0.000125 0.030648 12.263459 12.410673 0.204554 1.487180 8.483061 6.397009 15.896643 0.002412 341 C 3.216027 23.602384 4.238595 -0.040565 41.189804 0.42705229E+03 0.99144691E+04 10.417710 6.826087 0.037926 2.016104 0.999353 27.147267 75.526320 0.644798 0.409161 -1.077598 0.033180 0.018407 0.037537 0.053374 -0.002398 -0.007289 0.005720 0.010795 -0.011810 -0.010339 -0.002054 0.012394 16.576908 18.149576 7.259353 11.296698 11.063235 4.404686 20.517913 0.000141 342 C 2.252590 23.092472 3.186761 0.676587 24.069839 0.23096158E+03 0.47078463E+04 7.967418 5.510023 -0.194764 2.018625 0.999056 21.388268 60.215617 0.609572 0.492945 -1.004618 -0.055212 -0.025006 -0.065225 0.089040 -0.086040 -0.016307 0.003557 -0.051681 -0.185072 -0.071854 -0.049695 0.121549 11.702262 12.674384 4.731917 6.076417 7.589558 2.697942 14.842846 0.000026 343 C 4.081748 24.630390 3.917666 -0.110090 37.061130 0.42045838E+03 0.98153640E+04 9.723287 6.837949 0.042642 1.979546 0.999599 29.415263 84.622210 0.629162 0.417023 -1.062443 0.007383 -0.008488 0.025384 0.027766 -0.003537 -0.006358 -0.022089 -0.015571 0.037429 -0.021711 -0.008242 0.029952 13.497958 14.724946 5.552057 7.983524 9.611779 2.488918 16.157150 -0.000109 344 C 5.715476 25.594395 8.172980 0.193157 42.893649 0.38442031E+03 0.87882511E+04 10.944877 6.695455 -0.069325 1.988784 0.999661 26.277181 75.169817 0.612668 0.437306 -1.048353 0.025974 0.018200 0.052446 0.061290 -0.000147 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7.464062 6.572399 24.753003 0.194513 41.348975 0.38952788E+03 0.89383252E+04 10.693331 6.750022 -0.121011 1.971274 0.999646 26.405265 75.784691 0.608535 0.438635 -1.047103 0.054799 -0.026897 0.021637 0.064765 -0.003082 -0.000718 -0.001651 -0.001308 -0.007590 -0.003887 -0.000632 0.004519 15.358053 27.612888 0.343927 -1.858579 7.295264 -3.452988 11.166006 0.001525 351 C 3.289742 6.781189 22.662782 -0.094214 35.479417 0.41313797E+03 0.95930637E+04 9.435811 6.781621 0.058332 1.991157 0.999660 28.944097 82.786221 0.631889 0.417449 -1.063185 0.019833 0.006795 0.018300 0.027828 0.021862 0.003479 0.013125 0.009064 -0.007200 -0.024398 -0.003316 0.027714 12.951248 13.668026 -3.924717 8.182029 11.995910 -3.761231 13.189807 -0.000089 352 C 4.347465 5.585101 26.694209 -0.172384 37.094157 0.42960399E+03 0.10071461E+05 9.599738 6.864583 0.158775 2.012365 0.999747 29.887484 85.842567 0.635171 0.411331 -1.067317 -0.001554 -0.008036 0.004967 0.009574 -0.003945 0.000391 0.012220 0.035540 -0.074462 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3.216027 -2.618384 32.106759 -0.040564 41.189668 0.42705117E+03 0.99144341E+04 10.417680 6.826074 0.037932 2.016106 0.999353 27.147226 75.526114 0.644800 0.409160 -1.077598 0.033180 -0.018407 -0.037537 0.053374 0.002398 0.007290 0.005720 0.010795 -0.011813 -0.010340 -0.002054 0.012394 16.576870 18.149489 -7.259297 -11.296687 11.063186 4.404673 20.517936 0.000142 378 C 2.252590 -2.108472 33.158593 0.676591 24.069762 0.23096104E+03 0.47078330E+04 7.967405 5.510019 -0.194784 2.018619 0.999056 21.388239 60.215530 0.609572 0.492945 -1.004618 -0.055215 0.025008 0.065222 0.089040 0.086041 0.016309 0.003557 -0.051680 -0.185071 -0.071857 -0.049694 0.121551 11.702247 12.674319 -4.731871 -6.076425 7.589524 2.697938 14.842899 0.000026 379 C 4.081748 -3.646390 32.427688 -0.110088 37.060960 0.42045668E+03 0.98153104E+04 9.723248 6.837931 0.042645 1.979548 0.999599 29.415177 84.621791 0.629164 0.417022 -1.062444 0.007384 0.008488 -0.025384 0.027766 0.003538 0.006358 -0.022089 -0.015571 0.037427 -0.021711 -0.008241 0.029952 13.497905 14.724864 -5.552013 -7.983496 9.611733 2.488908 16.157119 -0.000105 380 C 5.715476 -4.610395 28.172374 0.193149 42.894005 0.38442221E+03 0.87883025E+04 10.944917 6.695460 -0.069309 1.988788 0.999661 26.277258 75.169992 0.612669 0.437304 -1.048354 0.025975 -0.018201 -0.052449 0.061293 0.000148 0.000230 -0.000613 0.003249 -0.006716 -0.002447 -0.000312 0.002759 16.820563 12.676304 1.534290 1.665927 12.139207 11.523030 25.646178 0.001244 381 C 4.993756 -4.073834 31.476530 -0.151099 36.467532 0.41960521E+03 0.98046708E+04 9.650689 6.847439 0.110969 2.005944 0.999617 29.603924 85.609270 0.625557 0.419032 -1.059631 -0.028309 0.014246 0.015180 0.035140 -0.011692 0.014575 -0.007128 -0.017837 -0.054554 -0.026239 -0.001411 0.027650 13.456233 14.332858 -4.231590 -8.526856 8.497233 1.945843 17.538606 0.000228 382 C 5.100042 -3.484393 30.275316 0.113597 38.801336 0.39613197E+03 0.91059799E+04 10.286762 6.775592 -0.434034 1.879210 0.999022 26.378909 75.176566 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10.417612 6.826057 0.037930 2.016105 0.999353 27.147192 75.525908 0.644802 0.409159 -1.077599 -0.033181 -0.041711 0.002828 0.053374 -0.007511 0.001567 0.003080 0.006218 -0.025527 -0.010338 -0.002054 0.012392 16.576641 18.149198 13.412607 0.638406 21.968450 -1.891670 9.612274 0.000141 402 C 14.890410 6.677948 17.940067 0.676591 24.069659 0.23095981E+03 0.47077971E+04 7.967376 5.510002 -0.194786 2.018622 0.999056 21.388070 60.214805 0.609574 0.492945 -1.004619 0.055209 0.068994 -0.010957 0.089040 -0.057141 -0.066360 0.053045 0.034018 0.072058 -0.071858 -0.049697 0.121555 11.702161 12.674212 7.628202 1.059787 15.365840 -1.791734 7.066431 0.000026 403 C 13.061252 5.276007 16.973644 -0.110090 37.060850 0.42045699E+03 0.98153131E+04 9.723217 6.837933 0.042656 1.979551 0.999599 29.415134 84.621468 0.629164 0.417022 -1.062444 -0.007384 -0.017739 0.020043 0.027765 -0.007274 0.000114 -0.015777 -0.004637 0.070230 -0.021711 -0.008242 0.029953 13.497790 14.724765 9.689788 0.816467 16.676002 -1.589734 9.092602 -0.000110 404 C 11.427524 1.108795 18.266448 0.193093 42.896424 0.38445616E+03 0.87892116E+04 10.945281 6.695739 -0.069723 1.988694 0.999659 26.276699 75.167258 0.612663 0.437302 -1.048363 -0.025941 -0.054551 0.010500 0.061311 -0.000269 -0.000042 0.000427 0.004997 -0.001263 -0.002394 -0.000331 0.002725 16.821139 12.676187 -2.210627 -0.496001 32.250279 -0.087949 5.536953 0.001248 405 C 12.149244 4.238558 17.079045 -0.151099 36.467527 0.41960727E+03 0.98047284E+04 9.650677 6.847457 0.110955 2.005940 0.999617 29.603978 85.609397 0.625557 0.419032 -1.059631 0.028308 0.020270 0.004747 0.035140 -0.006776 0.017413 0.012109 0.015485 0.045404 -0.026239 -0.001410 0.027649 13.456118 14.332752 9.500114 -0.598742 16.963160 -2.942079 9.072443 0.000224 406 C 12.042957 3.492997 18.190123 0.113599 38.801006 0.39613312E+03 0.91060170E+04 10.286719 6.775614 -0.434071 1.879199 0.999022 26.378956 75.176852 0.613100 0.434598 -1.052082 -0.019352 -0.015644 0.003138 0.025082 0.002582 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12.795535 4.926414 27.835089 -0.172368 37.095295 0.42960409E+03 0.10071468E+05 9.599972 6.864615 0.158831 2.012384 0.999747 29.887345 85.842286 0.635165 0.411335 -1.067314 0.001522 0.000277 -0.009437 0.009563 0.001651 0.003587 0.014522 0.039588 -0.062440 -0.030774 0.000126 0.030648 12.263476 12.410679 -0.204544 1.487164 8.483077 -6.397024 15.896672 0.002416 413 C 13.926973 2.618384 32.106759 -0.040568 41.189747 0.42705313E+03 0.99144919E+04 10.417691 6.826090 0.037934 2.016105 0.999353 27.147299 75.526385 0.644799 0.409160 -1.077598 -0.033180 0.018408 -0.037538 0.053375 0.002396 -0.007288 -0.005720 0.010796 -0.011811 -0.010339 -0.002052 0.012392 16.576835 18.149455 -7.259259 11.296654 11.063154 -4.404638 20.517897 0.000141 414 C 14.890410 2.108472 33.158593 0.676592 24.069679 0.23096015E+03 0.47078082E+04 7.967380 5.510004 -0.194766 2.018626 0.999056 21.388157 60.215168 0.609574 0.492945 -1.004619 0.055215 -0.025008 0.065224 0.089041 0.086041 -0.016312 -0.003558 -0.051685 -0.185069 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21.354965 0.000003 544 O 1.767443 -9.456859 18.770558 -1.158167 65.328148 0.15331098E+04 0.47887589E+05 12.902996 12.073213 -0.286784 1.810986 0.998325 40.780418 122.145695 0.549987 0.356536 -1.141080 0.046560 0.081381 0.046951 0.104857 0.072334 0.041783 0.012283 -0.044849 0.016748 -0.086713 -0.001542 0.088255 15.708677 11.832102 0.530459 0.306689 19.498915 3.209073 15.795014 0.000004 545 O 1.767443 9.456859 18.770558 -1.158167 65.328186 0.15331116E+04 0.47887663E+05 12.903002 12.073222 -0.286784 1.810986 0.998325 40.780434 122.145796 0.549987 0.356536 -1.141079 0.046560 -0.081380 0.046951 0.104857 -0.072335 0.041783 -0.012283 -0.044850 0.016750 -0.086713 -0.001542 0.088255 15.708676 11.832095 -0.530438 0.306691 19.498912 -3.209085 15.795020 0.000002 546 O 1.767443 0.000000 35.150319 -1.158253 65.332641 0.15331767E+04 0.47890150E+05 12.903172 12.073101 -0.286569 1.810995 0.998327 40.783162 122.154089 0.550016 0.356514 -1.141099 0.046550 -0.000004 -0.093691 0.104618 -0.000001 -0.083618 -0.000000 -0.023451 0.080399 -0.086718 -0.001674 0.088393 15.709254 11.830686 -0.000002 -0.612265 13.941679 -0.000022 21.355397 0.000004 547 O 0.000000 10.326436 20.346493 -1.155666 66.622671 0.15015244E+04 0.46600348E+05 13.039537 11.906782 -0.240466 1.823932 0.998395 40.598933 120.727007 0.557393 0.354069 -1.144465 0.000000 -0.071554 0.113660 0.134308 -0.000000 0.000000 -0.060116 0.063548 0.219175 -0.090411 -0.004755 0.095166 16.514081 19.306609 0.000004 -0.000001 17.446618 -4.578089 12.789017 0.000001 548 O 0.000000 -8.526639 17.229152 -1.155772 66.627606 0.15016712E+04 0.46606014E+05 13.040169 11.907372 -0.239990 1.824071 0.998396 40.600572 120.733060 0.557379 0.354069 -1.144466 0.000000 0.134274 0.005045 0.134369 0.000000 0.000000 -0.031165 -0.094674 -0.254972 -0.090380 -0.004842 0.095222 16.514931 19.306219 0.000019 -0.000002 17.920064 4.306572 12.318510 0.000003 549 O 0.000000 -1.799798 35.115064 -1.155762 66.624695 0.15015947E+04 0.46602983E+05 13.039737 11.907016 -0.240155 1.824024 0.998396 40.599895 120.729670 0.557392 0.354066 -1.144470 0.000005 -0.062720 -0.118762 0.134307 -0.000001 0.000003 0.091309 0.009514 0.057368 -0.090425 -0.004804 0.095229 16.514363 19.306267 0.000027 -0.000181 9.988886 0.273045 20.247937 0.000003 550 O 0.000000 10.657564 15.998861 -1.155665 66.622668 0.15015240E+04 0.46600333E+05 13.039541 11.906784 -0.240464 1.823933 0.998395 40.598910 120.726957 0.557393 0.354069 -1.144465 0.000000 0.071555 -0.113660 0.134308 -0.000000 -0.000000 -0.060116 0.063548 0.219175 -0.090411 -0.004755 0.095166 16.514090 19.306633 0.000029 -0.000024 17.446613 -4.578084 12.789024 0.000001 551 O 0.000000 29.510639 19.116202 -1.155774 66.627682 0.15016740E+04 0.46606121E+05 13.040177 11.907382 -0.239991 1.824070 0.998396 40.600612 120.733211 0.557379 0.354069 -1.144466 -0.000000 -0.134272 -0.005045 0.134367 0.000000 -0.000000 -0.031165 -0.094673 -0.254973 -0.090380 -0.004841 0.095221 16.514933 19.306212 -0.000011 -0.000007 17.920070 4.306574 12.318516 0.000002 552 O 0.000000 22.783798 1.230290 -1.155756 66.625568 0.15016243E+04 0.46604169E+05 13.039910 11.907186 -0.240122 1.824036 0.998396 40.600010 120.730666 0.557384 0.354069 -1.144466 0.000027 0.062730 0.118782 0.134329 -0.000024 0.000005 0.091300 0.009488 0.057438 -0.090406 -0.004829 0.095235 16.514582 19.306369 -0.000162 -0.000417 9.989091 0.272804 20.248285 0.000002 553 O 0.000000 31.310436 15.998861 -1.155666 66.622416 0.15015169E+04 0.46600049E+05 13.039498 11.906747 -0.240459 1.823934 0.998395 40.598865 120.726654 0.557394 0.354069 -1.144466 0.000000 -0.071553 -0.113661 0.134308 0.000000 -0.000000 0.060112 0.063545 0.219172 -0.090407 -0.004756 0.095163 16.514035 19.306577 0.000006 0.000002 17.446540 4.578065 12.788988 0.000002 554 O 0.000000 12.457361 19.116202 -1.155773 66.627827 0.15016776E+04 0.46606266E+05 13.040197 11.907398 -0.239997 1.824069 0.998396 40.600644 120.733376 0.557379 0.354069 -1.144466 0.000000 0.134272 -0.005046 0.134367 -0.000000 0.000000 0.031163 -0.094674 -0.254978 -0.090382 -0.004841 0.095222 16.514965 19.306257 0.000002 -0.000007 17.920110 -4.306580 12.318528 0.000000 555 O 0.000000 19.184202 1.230290 -1.155720 66.623476 0.15015626E+04 0.46601772E+05 13.039624 11.906922 -0.240341 1.823970 0.998395 40.599397 120.728197 0.557391 0.354068 -1.144467 -0.000028 -0.062679 0.118782 0.134305 -0.000022 -0.000008 -0.091300 0.009549 0.057362 -0.090427 -0.004786 0.095213 16.514226 19.306552 -0.000187 -0.000470 9.988758 -0.272813 20.247368 0.000003 556 O 0.000000 -10.326436 20.346493 -1.155666 66.622455 0.15015176E+04 0.46600076E+05 13.039500 11.906748 -0.240462 1.823933 0.998395 40.598882 120.726701 0.557395 0.354068 -1.144466 -0.000000 0.071554 0.113660 0.134308 -0.000000 -0.000000 0.060112 0.063545 0.219172 -0.090407 -0.004756 0.095163 16.514043 19.306590 -0.000017 -0.000021 17.446547 4.578069 12.788990 0.000003 557 O 0.000000 8.526639 17.229152 -1.155773 66.627791 0.15016775E+04 0.46606261E+05 13.040196 11.907401 -0.239995 1.824070 0.998396 40.600627 120.733346 0.557378 0.354070 -1.144465 -0.000000 -0.134273 0.005045 0.134367 -0.000000 -0.000000 0.031163 -0.094674 -0.254977 -0.090381 -0.004841 0.095222 16.514950 19.306223 0.000025 -0.000013 17.920096 -4.306581 12.318531 0.000002 558 O 0.000000 1.799798 35.115064 -1.155742 66.624309 0.15015820E+04 0.46602516E+05 13.039720 11.906993 -0.240169 1.824022 0.998396 40.599642 120.729036 0.557390 0.354068 -1.144468 0.000003 0.062716 -0.118761 0.134304 -0.000001 -0.000003 -0.091307 0.009520 0.057389 -0.090424 -0.004805 0.095229 16.514325 19.306311 -0.000124 0.000031 9.988917 -0.273014 20.247748 0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 17.997126 The total net atomic charge of the unit cell is 0.000001 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= 3170015 The rms potential error without charges in kcal/mol is= 7.16778 The rms potential error with partial charges in kcal/mol is= 2.24963 The RRMSE value at monopole order= 0.31385 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.24446 The RRMSE value at monopole order with cloud penetration is= 0.31313 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.35105 The RRMSE value at dipole order= 0.04898 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.34169 The RRMSE value at dipole order with cloud penetration= 0.04767 ****************************************************** 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.