352 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.966000 0.000000 0.000000 }, { 5.982999 18.260317 0.000000 }, { 5.982999 0.000002 18.260317 }] Tb 10.775382 3.672881 11.635839 2.013573 Tb 8.892532 0.392233 11.052970 1.924011 Tb 16.758262 5.457280 15.754636 2.015682 Tb 14.875532 8.737929 16.337506 1.923260 Tb 7.783822 6.624479 12.803221 2.015111 Tb 5.901032 7.207348 9.522390 1.923817 Tb 13.766822 2.505682 14.587254 2.015405 Tb 11.884032 1.922813 17.868085 1.924184 Tb 13.156616 14.587438 6.624478 2.013573 Tb 15.039466 17.868086 7.207347 1.924011 Tb 7.173736 12.803039 2.505681 2.015682 Tb 9.056466 9.522390 1.922811 1.923260 Tb 16.148176 11.635840 5.457096 2.015111 Tb 18.030966 11.052971 8.737927 1.923817 Tb 10.165176 15.754637 3.673063 2.015405 Tb 12.047966 16.337506 0.392232 1.924184 H 11.650097 3.838320 8.027235 0.161768 H 12.638489 2.622182 7.987063 0.143943 H 13.410296 1.696385 10.041348 0.155172 H 14.440568 2.850437 9.782052 0.136885 H 16.770347 17.177482 14.157224 0.135693 H 17.870023 16.658889 13.171167 0.134564 H 14.622450 15.314929 12.466318 0.135928 H 15.401437 15.517619 13.815756 0.115927 H 5.541454 2.740875 12.243543 0.136178 H 6.341979 1.818729 13.235078 0.146115 H 4.926402 1.343960 10.072391 0.127389 H 5.881288 2.583836 10.012132 0.145229 H 12.886185 4.320392 9.681620 0.273714 H 16.443676 16.189598 11.734080 0.251883 H 5.988982 0.491204 11.611736 0.265686 H 11.650097 5.291840 1.102923 0.161726 H 12.638489 6.507977 1.143096 0.143830 H 19.393295 7.433777 17.349127 0.153986 H 8.457567 6.279725 17.608424 0.136717 H 16.770348 10.212997 13.233252 0.136049 H 17.870023 10.731590 14.219309 0.133610 H 14.622451 12.075549 14.924157 0.135699 H 15.401437 11.872860 13.574720 0.116148 H 11.524453 6.389287 15.146933 0.136211 H 12.324979 7.311432 14.155398 0.146581 H 10.909401 7.786201 17.318085 0.127294 H 11.864288 6.546326 17.378344 0.144833 H 18.869184 4.809769 17.708855 0.272510 H 16.443676 11.200880 15.656396 0.251569 H 11.971982 8.638958 15.778740 0.264957 H 8.658596 10.233083 12.968477 0.161211 H 9.646988 10.273256 11.752340 0.143919 H 10.418795 8.218970 10.826542 0.154854 H 11.449068 8.478266 11.980594 0.137084 H 7.795848 4.103094 8.047322 0.136464 H 8.895524 5.089151 7.528729 0.135631 H 5.647951 5.793999 6.184769 0.135504 H 6.426938 4.444562 6.387459 0.116164 H 14.515954 6.016776 11.871032 0.135555 H 15.316479 5.025240 10.948886 0.146017 H 13.900901 8.187927 10.474118 0.129305 H 14.855788 8.248186 11.713993 0.144769 H 9.894684 8.578698 13.450550 0.272076 H 7.469176 6.526238 7.059439 0.252567 H 14.963482 6.648582 9.621361 0.265041 H 20.624596 17.157395 14.421998 0.161054 H 21.612987 17.117223 15.638135 0.144923 H 16.401795 0.911192 16.563934 0.154193 H 5.466068 0.651895 15.409882 0.137711 H 7.795849 5.027065 1.082837 0.135127 H 8.895524 4.041008 1.601430 0.134514 H 5.647952 3.336160 2.945389 0.135999 H 6.426938 4.685598 2.742700 0.115718 H 8.532954 3.113386 15.519443 0.135572 H 9.333479 4.104921 16.441589 0.145599 H 7.917901 0.942234 16.916358 0.127674 H 8.872788 0.881975 15.676482 0.144399 H 15.877685 0.551463 13.939926 0.271238 H 7.469177 2.603921 2.070720 0.252455 H 8.980482 2.481579 17.769114 0.265147 H 12.281901 14.421999 10.233082 0.161767 H 11.293509 15.638137 10.273254 0.143943 H 10.521702 16.563934 8.218969 0.155173 H 9.491430 15.409882 8.478265 0.136885 H 7.161651 1.082837 4.103093 0.135693 H 6.061975 1.601430 5.089150 0.134564 H 9.309548 2.945390 5.793999 0.135928 H 8.530561 2.742700 4.444561 0.115927 H 18.390544 15.519444 6.016774 0.136178 H 17.590019 16.441590 5.025239 0.146115 H 19.005596 16.916359 8.187926 0.127390 H 18.050710 15.676483 8.248185 0.145229 H 11.045813 13.939927 8.578697 0.273714 H 7.488322 2.070721 6.526237 0.251883 H 17.943016 17.769115 6.648581 0.265686 H 12.281901 12.968479 17.157394 0.161726 H 11.293509 11.752342 17.117221 0.143830 H 4.538703 10.826542 0.911190 0.153986 H 15.474431 11.980594 0.651893 0.136717 H 7.161650 8.047322 5.027065 0.136049 H 6.061975 7.528729 4.041008 0.133609 H 9.309547 6.184770 3.336160 0.135698 H 8.530561 6.387459 4.685597 0.116147 H 12.407545 11.871032 3.113384 0.136211 H 11.607019 10.948887 4.104919 0.146581 H 13.022597 10.474118 0.942232 0.127295 H 12.067710 11.713993 0.881973 0.144833 H 5.062814 13.450550 0.551462 0.272510 H 7.488322 7.059439 2.603921 0.251569 H 11.960016 9.621361 2.481577 0.264957 H 15.273402 8.027236 5.291840 0.161211 H 14.285010 7.987063 6.507977 0.143919 H 13.513203 10.041349 7.433775 0.154855 H 12.482930 9.782053 6.279723 0.137084 H 16.136150 14.157225 10.212995 0.136464 H 15.036474 13.171168 10.731588 0.135631 H 18.284047 12.466320 12.075548 0.135504 H 17.505060 13.815757 11.872858 0.116164 H 9.416044 12.243543 6.389285 0.135555 H 8.615519 13.235079 7.311431 0.146017 H 10.031097 10.072392 7.786199 0.129306 H 9.076210 10.012133 6.546324 0.144769 H 14.037314 9.681621 4.809767 0.272076 H 16.462822 11.734081 11.200878 0.252567 H 8.968516 11.611737 8.638956 0.265041 H 3.307402 1.102924 3.838319 0.161054 H 2.319011 1.143096 2.622182 0.144923 H 7.530203 17.349127 1.696383 0.154194 H 18.465930 17.608424 2.850435 0.137711 H 16.136149 13.233254 17.177480 0.135127 H 15.036474 14.219311 16.658887 0.134514 H 18.284046 14.924159 15.314928 0.135998 H 17.505060 13.574721 15.517617 0.115718 H 15.399044 15.146933 2.740874 0.135572 H 14.598519 14.155398 1.818728 0.145599 H 16.014097 17.318085 1.343959 0.127675 H 15.059210 17.378344 2.583835 0.144399 H 8.054313 17.708856 4.320391 0.271238 H 16.462821 15.656398 16.189597 0.252455 H 14.951516 15.778740 0.491203 0.265147 C 10.799314 2.114911 8.724414 0.704837 C 11.955230 3.060430 8.517707 -0.225881 C 13.626880 2.616705 10.256820 -0.219715 C 13.857824 2.743431 11.734080 0.665979 C 11.569925 0.415789 12.999337 0.731112 C 17.098216 17.243219 13.244208 -0.221596 C 15.007756 15.977779 13.059779 -0.240122 C 13.941585 16.903577 13.536373 0.640232 C 7.542169 3.178210 12.280246 0.739047 C 6.364715 2.240542 12.360409 -0.230255 C 5.857356 1.616039 10.070565 -0.222807 C 6.534632 1.037187 8.863558 0.655815 C 10.799315 7.015249 0.405744 0.704946 C 11.955230 6.069729 0.612451 -0.225511 C 19.609880 6.513457 17.133655 -0.217514 C 7.874823 6.386730 15.656396 0.666028 C 17.552924 8.714373 14.391138 0.729239 C 17.098216 10.147260 14.146268 -0.220630 C 15.007756 11.412700 14.330697 -0.240028 C 13.941585 10.486902 13.854103 0.639791 C 13.525169 5.951952 15.110230 0.737822 C 12.347714 6.889619 15.030067 -0.230840 C 11.840356 7.514122 17.319911 -0.222018 C 6.534632 8.092973 0.266601 0.653845 C 7.807814 9.535904 11.245068 0.704620 C 8.963729 9.742611 12.190588 -0.226217 C 10.635380 8.003498 11.746862 -0.219274 C 10.866324 6.526239 11.873589 0.666153 C 8.578425 5.260981 9.545946 0.730139 C 8.123717 5.016110 8.113059 -0.224064 C 6.033257 5.200539 6.847619 -0.240517 C 4.967086 4.723945 7.773417 0.641696 C 16.516669 5.980073 12.308367 0.738678 C 15.339214 5.899910 11.370699 -0.229850 C 14.831856 8.189753 10.746197 -0.223651 C 15.509132 9.396760 10.167345 0.654617 C 19.773813 17.854575 16.145407 0.705809 C 20.929729 17.647868 15.199888 -0.226904 C 16.618380 1.126663 15.643614 -0.219396 C 16.849324 2.603923 15.516887 0.664817 C 14.561424 3.869181 17.844530 0.730387 C 8.123717 4.114050 1.017100 -0.219549 C 6.033257 3.929620 2.282540 -0.239837 C 4.967086 4.406215 1.356742 0.638553 C 10.533669 3.150089 15.082109 0.734860 C 9.356214 3.230252 16.019776 -0.229018 C 8.848856 0.940408 16.644279 -0.220619 C 15.509131 17.993718 17.223131 0.652140 C 13.132684 16.145408 9.535903 0.704837 C 11.976768 15.199889 9.742610 -0.225881 C 10.305118 15.643614 8.003497 -0.219715 C 10.074174 15.516888 6.526237 0.665979 C 12.362073 17.844530 5.260980 0.731112 C 6.833782 1.017100 5.016109 -0.221596 C 8.924242 2.282540 5.200538 -0.240121 C 9.990413 1.356742 4.723944 0.640232 C 16.389829 15.082109 5.980071 0.739047 C 17.567283 16.019777 5.899908 -0.230255 C 18.074642 16.644280 8.189752 -0.222807 C 17.397366 17.223132 9.396759 0.655815 C 13.132683 11.245070 17.854573 0.704947 C 11.976768 12.190590 17.647866 -0.225511 C 4.322118 11.746862 1.126662 -0.217514 C 16.057175 11.873589 2.603921 0.666028 C 6.379074 9.545946 3.869179 0.729239 C 6.833782 8.113059 4.114049 -0.220630 C 8.924242 6.847619 3.929620 -0.240028 C 9.990413 7.773417 4.406214 0.639791 C 10.406829 12.308367 3.150087 0.737822 C 11.584284 11.370700 3.230250 -0.230840 C 12.091642 10.746197 0.940406 -0.222018 C 17.397366 10.167346 17.993716 0.653845 C 16.124184 8.724415 7.015249 0.704620 C 14.968269 8.517708 6.069729 -0.226217 C 13.296618 10.256821 6.513455 -0.219274 C 13.065674 11.734080 6.386728 0.666153 C 15.353573 12.999338 8.714371 0.730139 C 15.808281 13.244209 10.147258 -0.224064 C 17.898741 13.059780 11.412698 -0.240517 C 18.964912 13.536374 10.486900 0.641696 C 7.415329 12.280246 5.951950 0.738678 C 8.592784 12.360409 6.889618 -0.229850 C 9.100142 10.070566 7.514120 -0.223651 C 8.422866 8.863559 8.092972 0.654618 C 4.158185 0.405744 2.114910 0.705809 C 3.002269 0.612451 3.060429 -0.226904 C 7.313618 17.133656 2.616703 -0.219396 C 7.082674 15.656396 2.743430 0.664817 C 9.370574 14.391138 0.415787 0.730387 C 15.808281 14.146269 17.243217 -0.219549 C 17.898741 14.330699 15.977777 -0.239837 C 18.964912 13.854104 16.903575 0.638553 C 13.398329 15.110230 3.178208 0.734860 C 14.575784 15.030067 2.240541 -0.229018 C 15.083142 17.319911 1.616038 -0.220619 C 8.422867 0.266601 1.037186 0.652140 N 12.535581 3.490278 9.805790 -0.395236 N 16.053584 16.743251 12.340322 -0.403982 N 6.468819 1.206643 11.314092 -0.381429 N 18.518580 5.639883 17.584685 -0.395719 N 16.053584 10.647227 15.050153 -0.404030 N 12.451818 7.923519 16.076383 -0.380609 N 9.544080 8.454528 12.620435 -0.393896 N 7.079085 5.919996 7.613091 -0.404308 N 15.443319 6.946226 10.336800 -0.381587 N 15.527081 0.675633 14.770040 -0.392915 N 7.079085 3.210164 1.517067 -0.406571 N 9.460319 2.183936 17.053675 -0.382356 N 11.396417 14.770041 8.454527 -0.395236 N 7.878414 1.517068 5.919995 -0.403982 N 17.463179 17.053676 6.946225 -0.381429 N 5.413418 12.620436 0.675632 -0.395719 N 7.878414 7.613092 3.210164 -0.404030 N 11.480180 10.336800 2.183934 -0.380609 N 14.387918 9.805791 5.639882 -0.393896 N 16.852913 12.340323 10.647226 -0.404308 N 8.488679 11.314093 7.923517 -0.381587 N 8.404917 17.584686 3.490277 -0.392915 N 16.852913 15.050155 16.743250 -0.406572 N 14.471679 16.076383 1.206642 -0.382356 O 10.341017 1.998775 9.895996 -0.707181 O 10.362555 1.518711 7.708958 -0.620584 O 12.926869 3.292702 12.429433 -0.758779 O 14.862968 2.300253 12.288280 -0.582725 O 10.792135 1.173044 12.341418 -0.721518 O 12.644471 0.734979 13.527060 -0.643478 O 12.980715 16.372202 14.173658 -0.620447 O 14.021757 18.101088 13.200383 -0.678358 O 8.609536 2.696868 11.775531 -0.722545 O 7.435671 4.313088 12.734380 -0.634348 O 5.884878 0.818063 7.851936 -0.540657 O 7.799438 0.809663 8.946095 -0.769934 O 16.324016 7.131386 17.494479 -0.707292 O 10.362556 7.611448 1.421200 -0.620214 O 6.943869 5.837460 14.961043 -0.758564 O 8.879967 6.829908 15.102195 -0.583482 O 16.775134 7.957117 15.049058 -0.720650 O 18.627471 8.395182 13.863415 -0.642286 O 12.980715 11.018277 13.216817 -0.619623 O 14.021758 9.289390 14.190092 -0.678569 O 14.592536 6.433294 15.614945 -0.721926 O 13.418671 4.817073 14.656096 -0.633821 O 5.884878 8.312096 1.278222 -0.538885 O 7.799438 8.320496 0.184064 -0.769592 O 7.349516 8.364322 11.128933 -0.706756 O 7.371055 10.551360 10.648869 -0.620107 O 9.935369 5.830886 12.422859 -0.758331 O 11.871468 5.972038 11.430411 -0.583360 O 7.800635 5.918900 10.303201 -0.720326 O 9.652971 4.733258 9.865136 -0.643367 O 4.006216 4.086660 7.242042 -0.620379 O 5.047258 5.059935 8.970929 -0.679287 O 17.584036 6.484788 11.827025 -0.722242 O 16.410171 5.525939 13.443245 -0.634256 O 14.859378 10.408382 9.948221 -0.539302 O 16.773938 9.314224 9.939821 -0.769889 O 13.332516 0.765839 16.261543 -0.707030 O 19.337054 16.839118 16.741606 -0.621365 O 15.918369 3.299276 14.967617 -0.757670 O 17.854468 3.158124 15.960065 -0.583062 O 13.783634 3.211261 17.087274 -0.721379 O 15.635971 4.396904 17.525339 -0.643048 O 4.006216 5.043500 1.888117 -0.619186 O 5.047259 4.070225 0.159230 -0.677780 O 11.601036 2.645374 15.563451 -0.719911 O 10.427171 3.604223 13.947230 -0.632268 O 14.859377 16.982097 17.442255 -0.538384 O 16.773937 18.076255 17.450655 -0.768883 O 13.590981 16.261544 8.364321 -0.707181 O 13.569443 16.741608 10.551359 -0.620584 O 11.005129 14.967617 5.830884 -0.758779 O 9.069030 15.960066 5.972037 -0.582725 O 13.139863 17.087275 5.918899 -0.721518 O 11.287527 17.525340 4.733257 -0.643478 O 10.951283 1.888117 4.086659 -0.620447 O 9.910241 0.159231 5.059934 -0.678358 O 15.322462 15.563451 6.484786 -0.722545 O 16.496327 13.947231 5.525937 -0.634348 O 18.047120 17.442256 10.408381 -0.540657 O 16.132560 17.450656 9.314222 -0.769934 O 7.607982 11.128933 0.765838 -0.707292 O 13.569442 10.648871 16.839117 -0.620214 O 16.988129 12.422859 3.299274 -0.758564 O 15.052031 11.430411 3.158122 -0.583482 O 7.156864 10.303202 3.211259 -0.720650 O 5.304527 9.865137 4.396902 -0.642285 O 10.951283 7.242042 5.043500 -0.619623 O 9.910240 8.970929 4.070225 -0.678569 O 9.339462 11.827025 2.645372 -0.721926 O 10.513327 13.443246 3.604221 -0.633821 O 18.047120 9.948223 16.982095 -0.538885 O 16.132560 9.939823 18.076253 -0.769592 O 16.582482 9.895997 7.131384 -0.706756 O 16.560943 7.708959 7.611448 -0.620107 O 13.996629 12.429433 5.837458 -0.758331 O 12.060530 12.288281 6.829906 -0.583360 O 16.131363 12.341419 7.957116 -0.720326 O 14.279027 13.527061 8.395181 -0.643367 O 19.925782 14.173659 11.018275 -0.620379 O 18.884740 13.200384 9.289388 -0.679287 O 6.347962 11.775531 6.433292 -0.722242 O 7.521827 12.734380 4.817072 -0.634256 O 9.072620 7.851937 8.312096 -0.539302 O 7.158060 8.946095 8.320496 -0.769889 O 10.599482 17.494480 1.998774 -0.707030 O 4.594944 1.421201 1.518711 -0.621365 O 8.013629 14.961043 3.292700 -0.757670 O 6.077530 15.102195 2.300252 -0.583062 O 10.148364 15.049058 1.173043 -0.721379 O 8.296027 13.863415 0.734978 -0.643049 O 19.925782 13.216819 16.372200 -0.619186 O 18.884739 14.190094 18.101087 -0.677780 O 12.330962 15.614945 2.696866 -0.719911 O 13.504827 14.656096 4.313087 -0.632268 O 9.072621 1.278222 0.818062 -0.538384 O 7.158061 0.184064 0.809662 -0.768883 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 Tb 10.775382 3.672881 11.635839 2.013573 148.823952 0.36853230E+04 0.13034532E+06 18.230667 16.301385 2.632293 2.546033 0.999794 75.393447 176.191768 0.640445 0.270399 -1.344609 -0.047253 -0.008208 0.060957 0.077562 0.019751 0.079412 0.015723 -0.106911 -0.012881 -0.110872 0.031035 0.079837 20.222709 20.733098 -2.571967 3.270015 20.357522 0.109278 19.577507 -0.000008 2 Tb 8.892532 0.392233 11.052970 1.924011 137.760585 0.36870249E+04 0.13136601E+06 18.352815 17.307518 2.670702 2.532279 0.999529 78.573938 188.699477 0.564254 0.304667 -1.295699 0.033708 0.029708 -0.028487 0.053201 0.120264 -0.043434 0.061322 -0.083661 0.104451 -0.169618 0.050290 0.119327 19.546124 17.775626 -0.304739 2.134980 19.858568 2.326027 21.004177 -0.000001 3 Tb 16.758262 5.457280 15.754636 2.015682 148.519717 0.36765766E+04 0.12993614E+06 18.175314 16.254739 2.632966 2.547152 0.999809 75.296646 175.798064 0.643091 0.269493 -1.345972 -0.046645 0.007506 -0.061491 0.077545 -0.020017 -0.078462 0.015666 -0.106836 -0.012375 -0.109958 0.030473 0.079485 20.158605 20.667473 2.558711 -3.254667 20.289459 0.110007 19.518882 -0.000008 4 Tb 14.875532 8.737929 16.337506 1.923260 137.760013 0.36870172E+04 0.13137626E+06 18.359957 17.313028 2.672158 2.531936 0.999544 78.612657 188.849768 0.563848 0.304861 -1.295388 0.034130 -0.029449 0.028381 0.053269 -0.120852 0.044083 0.060529 -0.085282 0.102780 -0.170157 0.050496 0.119661 19.555226 17.783441 0.308320 -2.134963 19.867548 2.329406 21.014689 -0.000001 5 Tb 7.783822 6.624479 12.803221 2.015111 148.588199 0.36785530E+04 0.13003090E+06 18.190085 16.267267 2.631494 2.546625 0.999800 75.318777 175.899485 0.642322 0.269764 -1.345557 -0.046275 -0.061248 -0.008517 0.077235 -0.078835 0.020718 -0.016135 -0.046496 0.166870 -0.110299 0.029832 0.080467 20.175532 20.684297 -3.260068 -2.561917 19.534395 -0.108572 20.307903 -0.000008 6 Tb 5.901032 7.207348 9.522390 1.923817 137.717183 0.36855978E+04 0.13130657E+06 18.352217 17.306464 2.669401 2.531973 0.999527 78.577640 188.721520 0.564141 0.304747 -1.295573 0.034669 0.028640 0.029497 0.053780 0.042721 0.120540 -0.061022 -0.093518 0.074430 -0.169270 0.049458 0.119813 19.546091 17.777744 -2.131393 -0.309684 21.004590 -2.326075 19.855940 -0.000001 7 Tb 13.766822 2.505682 14.587254 2.015405 148.594337 0.36787220E+04 0.13004318E+06 18.200197 16.276428 2.628892 2.546048 0.999799 75.318212 175.923677 0.641598 0.270055 -1.345144 -0.046090 0.060759 0.008075 0.076689 0.077999 -0.019471 -0.015394 -0.047654 0.166911 -0.109636 0.030856 0.078780 20.186643 20.690447 3.257269 2.567496 19.544072 -0.112493 20.325411 -0.000008 8 Tb 11.884032 1.922813 17.868085 1.924184 137.723091 0.36855600E+04 0.13130277E+06 18.351208 17.305135 2.669093 2.532025 0.999526 78.566668 188.683461 0.564232 0.304704 -1.295640 0.033896 -0.028361 -0.029073 0.052901 -0.043561 -0.120320 -0.060529 -0.094448 0.073490 -0.169522 0.050626 0.118896 19.545436 17.776815 2.135098 0.307984 21.004120 -2.326398 19.855373 -0.000001 9 Tb 13.156616 14.587438 6.624478 2.013573 148.823953 0.36853230E+04 0.13034532E+06 18.230667 16.301385 2.632293 2.546033 0.999794 75.393447 176.191769 0.640444 0.270399 -1.344609 0.047253 0.008208 -0.060957 0.077562 0.019751 0.079412 0.015723 -0.106911 -0.012881 -0.110872 0.031035 0.079837 20.222710 20.733099 -2.571967 3.270015 20.357523 0.109278 19.577507 -0.000008 10 Tb 15.039466 17.868086 7.207347 1.924011 137.760578 0.36870247E+04 0.13136600E+06 18.352815 17.307518 2.670701 2.532278 0.999529 78.573939 188.699484 0.564254 0.304667 -1.295699 -0.033708 -0.029708 0.028487 0.053201 0.120264 -0.043434 0.061322 -0.083661 0.104451 -0.169618 0.050290 0.119327 19.546124 17.775626 -0.304739 2.134980 19.858568 2.326027 21.004177 -0.000001 11 Tb 7.173736 12.803039 2.505681 2.015682 148.519707 0.36765764E+04 0.12993613E+06 18.175312 16.254736 2.632966 2.547152 0.999809 75.296643 175.798049 0.643091 0.269493 -1.345972 0.046645 -0.007506 0.061491 0.077545 -0.020017 -0.078462 0.015666 -0.106836 -0.012375 -0.109958 0.030473 0.079485 20.158602 20.667470 2.558711 -3.254667 20.289456 0.110007 19.518879 -0.000008 12 Tb 9.056466 9.522390 1.922811 1.923260 137.760014 0.36870172E+04 0.13137626E+06 18.359956 17.313028 2.672158 2.531936 0.999544 78.612655 188.849761 0.563848 0.304861 -1.295388 -0.034130 0.029449 -0.028381 0.053269 -0.120852 0.044083 0.060529 -0.085282 0.102780 -0.170157 0.050496 0.119661 19.555225 17.783440 0.308320 -2.134963 19.867547 2.329406 21.014689 -0.000001 13 Tb 16.148176 11.635840 5.457096 2.015111 148.588199 0.36785529E+04 0.13003090E+06 18.190085 16.267267 2.631494 2.546625 0.999800 75.318777 175.899487 0.642322 0.269764 -1.345557 0.046275 0.061248 0.008517 0.077235 -0.078835 0.020718 -0.016135 -0.046496 0.166870 -0.110299 0.029832 0.080467 20.175532 20.684297 -3.260068 -2.561917 19.534396 -0.108572 20.307903 -0.000008 14 Tb 18.030966 11.052971 8.737927 1.923817 137.717185 0.36855979E+04 0.13130657E+06 18.352217 17.306464 2.669401 2.531973 0.999527 78.577642 188.721524 0.564141 0.304747 -1.295573 -0.034669 -0.028640 -0.029497 0.053780 0.042721 0.120540 -0.061022 -0.093518 0.074430 -0.169270 0.049458 0.119813 19.546091 17.777744 -2.131393 -0.309684 21.004590 -2.326075 19.855941 -0.000001 15 Tb 10.165176 15.754637 3.673063 2.015405 148.594340 0.36787221E+04 0.13004319E+06 18.200198 16.276430 2.628892 2.546048 0.999799 75.318213 175.923685 0.641598 0.270055 -1.345144 0.046090 -0.060759 -0.008074 0.076689 0.077999 -0.019471 -0.015394 -0.047654 0.166911 -0.109636 0.030856 0.078780 20.186645 20.690448 3.257269 2.567496 19.544073 -0.112493 20.325413 -0.000008 16 Tb 12.047966 16.337506 0.392232 1.924184 137.723091 0.36855600E+04 0.13130277E+06 18.351208 17.305135 2.669093 2.532025 0.999526 78.566667 188.683457 0.564232 0.304704 -1.295640 -0.033896 0.028361 0.029073 0.052901 -0.043561 -0.120320 -0.060529 -0.094448 0.073490 -0.169522 0.050626 0.118896 19.545436 17.776815 2.135098 0.307985 21.004120 -2.326398 19.855373 -0.000001 17 H 11.650097 3.838320 8.027235 0.161768 0.932806 0.68622892E+01 0.64357227E+02 1.557066 1.515797 -0.707593 2.573548 0.999910 3.022828 8.074178 0.520156 1.255580 -0.717590 -0.006778 0.029581 -0.017700 0.035132 0.000446 0.010642 -0.001758 -0.015957 0.002294 -0.015455 0.006507 0.008949 1.562005 1.465410 -0.211037 0.173952 1.745741 -0.265558 1.474865 0.000004 18 H 12.638489 2.622182 7.987063 0.143943 0.991255 0.75509621E+01 0.72472156E+02 1.611466 1.583166 -0.704491 2.560483 0.999894 3.153017 8.497907 0.512690 1.244750 -0.719713 0.026858 -0.010632 -0.015200 0.032641 -0.005440 -0.000050 0.007107 0.004285 0.000443 -0.009774 0.001272 0.008502 1.607674 1.758399 -0.193012 -0.213617 1.481804 0.204612 1.582819 0.000003 19 H 13.410296 1.696385 10.041348 0.155172 0.924228 0.70102086E+01 0.67016417E+02 1.620330 1.588778 -0.869779 2.491659 0.998702 3.329672 9.394362 0.474492 1.350290 -0.694983 -0.010604 -0.027908 -0.009278 0.031263 -0.004143 0.006430 0.000917 -0.002314 -0.009296 -0.008961 0.001712 0.007249 1.627896 1.472010 0.241224 0.100858 2.023462 0.182472 1.388217 0.000001 20 H 14.440568 2.850437 9.782052 0.136885 1.025998 0.77019335E+01 0.75506854E+02 1.740169 1.664587 -1.047978 2.389087 0.996493 3.566269 10.244651 0.463100 1.349101 -0.693986 0.020990 0.010512 -0.017235 0.029123 -0.001837 0.001781 -0.004409 0.005246 -0.014675 -0.007562 0.000967 0.006595 1.779872 2.290696 0.222377 -0.338436 1.492885 -0.092862 1.556034 0.000001 21 H 16.770347 17.177482 14.157224 0.135693 0.792113 0.58106840E+01 0.53150581E+02 1.470482 1.453086 -0.693961 2.563045 0.999197 3.324272 9.258025 0.491404 1.362657 -0.691477 -0.016691 -0.002771 0.028205 0.032890 0.004220 -0.000697 0.004541 0.010251 0.031478 -0.012762 0.001321 0.011441 1.474994 1.291760 0.054156 -0.138835 1.273178 -0.039444 1.860043 0.000001 22 H 17.870023 16.658889 13.171167 0.134564 0.958264 0.74792494E+01 0.72386160E+02 1.631074 1.618841 -0.803957 2.507050 0.999032 3.395675 9.518383 0.481645 1.313959 -0.702457 0.024686 -0.020255 -0.012679 0.034357 -0.001775 0.000582 0.007315 0.007378 -0.016874 -0.011072 0.003990 0.007082 1.617809 1.749345 -0.264367 0.013998 1.652112 0.045243 1.451970 0.000003 23 H 14.622450 15.314929 12.466318 0.135928 1.054737 0.80658637E+01 0.79959557E+02 1.773797 1.706584 -1.033276 2.399890 0.996662 3.561453 10.273990 0.456300 1.354053 -0.693637 -0.017640 -0.018833 -0.020116 0.032719 0.010945 -0.000938 0.005814 0.005800 0.003897 -0.013789 0.002253 0.011536 1.797906 1.566918 0.185597 0.235846 1.924404 0.426019 1.902397 0.000003 24 H 15.401437 15.517619 13.815756 0.115927 0.931152 0.68225599E+01 0.64583086E+02 1.601105 1.543740 -0.706047 2.537982 0.999391 3.436234 9.551139 0.493972 1.309882 -0.702434 0.011850 -0.009806 0.022247 0.027046 0.000578 0.002827 -0.008080 0.010593 0.012949 -0.011785 0.002507 0.009279 1.627740 1.428883 -0.134504 0.288813 1.545603 -0.327184 1.908736 0.000003 25 H 5.541454 2.740875 12.243543 0.136178 0.857484 0.62928964E+01 0.58960685E+02 1.571832 1.527955 -0.966180 2.431955 0.997040 3.495822 9.985868 0.469886 1.391239 -0.685092 -0.027838 0.014136 -0.006670 0.031926 -0.006315 0.002966 0.002619 -0.006898 -0.004640 -0.008580 0.000547 0.008032 1.603547 1.907988 -0.336734 0.013134 1.514004 0.009932 1.388650 -0.000000 26 H 6.341979 1.818729 13.235078 0.146115 0.855090 0.62331263E+01 0.58330629E+02 1.576932 1.525919 -0.991753 2.422839 0.996778 3.489179 9.999568 0.467226 1.400839 -0.683104 -0.002996 -0.016549 0.025189 0.030288 0.006199 0.000198 0.001401 -0.005114 0.023239 -0.010599 0.002523 0.008076 1.602368 1.367001 -0.014222 -0.075907 1.422326 -0.250822 2.017776 -0.000000 27 H 4.926402 1.343960 10.072391 0.127389 1.014881 0.78097731E+01 0.76067962E+02 1.666495 1.630788 -0.803243 2.498427 0.999187 3.391571 9.399809 0.492441 1.276992 -0.710636 -0.026982 -0.013192 0.004295 0.030340 0.008499 0.001243 -0.007563 0.004586 -0.011489 -0.012514 0.000799 0.011715 1.672911 2.180410 0.142726 -0.027810 1.424858 0.044734 1.413466 0.000002 28 H 5.881288 2.583836 10.012132 0.145229 0.806278 0.59668700E+01 0.55128587E+02 1.506849 1.487302 -0.826878 2.504792 0.998614 3.386566 9.584221 0.476862 1.390219 -0.685700 0.003397 0.031621 0.002961 0.031940 0.004035 0.004818 -0.001195 -0.010028 0.005051 -0.009470 0.003771 0.005699 1.512217 1.245494 -0.009590 -0.009540 1.953319 -0.034217 1.337838 0.000001 29 H 12.886185 4.320392 9.681620 0.273714 0.613743 0.41370368E+01 0.34923127E+02 1.276116 1.258056 -0.929462 2.541925 0.999745 2.640030 7.171743 0.505756 1.434636 -0.679456 0.021074 0.039039 -0.012535 0.046101 0.007168 0.015735 -0.008154 -0.020376 -0.019835 -0.025493 0.008922 0.016571 1.287083 1.229585 0.144803 0.057635 1.518348 0.047202 1.113317 0.000000 30 H 16.443676 16.189598 11.734080 0.251883 0.604726 0.41484095E+01 0.35645915E+02 1.334289 1.314604 -1.158027 2.407427 0.997902 3.083547 8.935344 0.456287 1.562210 -0.653891 0.017955 -0.027193 -0.023760 0.040329 0.004970 -0.003640 0.016728 0.009907 0.010871 -0.020680 0.004735 0.015945 1.347550 1.196750 -0.048961 -0.142503 1.329525 0.228385 1.516375 0.000001 31 H 5.988982 0.491204 11.611736 0.265686 0.648824 0.46047652E+01 0.39969167E+02 1.329755 1.332449 -0.961888 2.522563 0.999778 2.739620 7.573034 0.488049 1.445856 -0.677409 -0.031903 -0.032144 0.013733 0.047325 0.018236 -0.000261 -0.002078 -0.017775 0.018246 -0.023354 0.005793 0.017560 1.321731 1.190349 0.085110 -0.030769 1.495723 -0.075504 1.279121 0.000001 32 H 11.650097 5.291840 1.102923 0.161726 0.933597 0.68710877E+01 0.64474900E+02 1.559595 1.518090 -0.705728 2.574857 0.999902 3.024875 8.087794 0.518968 1.257768 -0.717116 -0.006931 -0.029766 0.017949 0.035443 -0.000600 -0.010672 -0.001503 -0.016251 0.002676 -0.015589 0.006862 0.008727 1.564600 1.467773 0.211800 -0.174473 1.748969 -0.266320 1.477059 0.000004 33 H 12.638489 6.507977 1.143096 0.143830 0.993485 0.75753209E+01 0.72786727E+02 1.616145 1.587553 -0.705674 2.560220 0.999896 3.157595 8.523467 0.510938 1.247632 -0.719078 0.026430 0.011065 0.015245 0.032456 0.005287 0.000153 0.006944 0.004677 0.000624 -0.009616 0.001292 0.008323 1.612393 1.763954 0.193968 0.214741 1.485885 0.205651 1.587341 0.000003 34 H 19.393295 7.433777 17.349127 0.153986 0.925589 0.70185783E+01 0.67079430E+02 1.618040 1.586572 -0.854183 2.497011 0.998812 3.328766 9.373708 0.476502 1.344936 -0.696057 -0.010581 0.028753 0.009293 0.032017 0.004191 -0.006477 0.000853 -0.002173 -0.009309 -0.008974 0.001614 0.007359 1.625586 1.470014 -0.240895 -0.100673 2.020451 0.182017 1.386292 0.000001 35 H 8.457567 6.279725 17.608424 0.136717 1.028676 0.77262847E+01 0.75798911E+02 1.742305 1.666477 -1.044435 2.389808 0.996567 3.570759 10.258297 0.463185 1.347904 -0.694199 0.020836 -0.010734 0.017410 0.029197 0.001853 -0.001827 -0.004351 0.005319 -0.015251 -0.007645 0.000937 0.006708 1.782133 2.294197 -0.222781 0.339200 1.494356 -0.093065 1.557845 0.000001 36 H 16.770348 10.212997 13.233252 0.136049 0.791020 0.58026051E+01 0.53077716E+02 1.471469 1.453990 -0.699348 2.561135 0.999131 3.325543 9.272773 0.490101 1.366253 -0.690768 -0.016399 0.002481 -0.028018 0.032559 -0.004309 0.000618 0.004145 0.010459 0.031534 -0.012759 0.001455 0.011304 1.476002 1.292510 -0.054260 0.139094 1.273831 -0.039559 1.861666 0.000001 37 H 17.870023 10.731590 14.219309 0.133610 0.959607 0.74896290E+01 0.72488541E+02 1.630385 1.618126 -0.797423 2.509147 0.999077 3.396119 9.509804 0.482727 1.310979 -0.703081 0.025017 0.020310 0.012858 0.034694 0.001935 -0.000566 0.007262 0.007297 -0.016922 -0.011030 0.003865 0.007166 1.617132 1.748755 0.264413 -0.013880 1.651420 0.045288 1.451221 0.000003 38 H 14.622451 12.075549 14.924157 0.135699 1.055530 0.80732441E+01 0.80048525E+02 1.774366 1.707073 -1.033796 2.399308 0.996671 3.563507 10.279882 0.456366 1.353590 -0.693718 -0.018040 0.018908 0.019922 0.032861 -0.010937 0.000855 0.005939 0.005311 0.004351 -0.013796 0.002260 0.011536 1.798518 1.567349 -0.185627 -0.236010 1.925050 0.426373 1.903156 0.000003 39 H 15.401437 11.872860 13.574720 0.116148 0.932524 0.68353563E+01 0.64735749E+02 1.602621 1.545106 -0.701677 2.539530 0.999445 3.439433 9.562945 0.493784 1.309744 -0.702440 0.011780 0.009684 -0.022111 0.026859 -0.000543 -0.002889 -0.008299 0.010360 0.012757 -0.011865 0.002423 0.009442 1.629324 1.430189 0.134754 -0.289295 1.547054 -0.327682 1.910730 0.000003 40 H 11.524453 6.389287 15.146933 0.136211 0.857578 0.62994272E+01 0.59086382E+02 1.577345 1.533062 -0.986566 2.423691 0.996747 3.507745 10.052717 0.466735 1.399103 -0.683557 -0.028000 -0.014046 0.006572 0.032007 0.006105 -0.003028 0.002404 -0.007628 -0.004959 -0.008503 0.000432 0.008071 1.609329 1.915722 0.338728 -0.013178 1.519218 0.010020 1.393047 -0.000000 41 H 12.324979 7.311432 14.155398 0.146581 0.855005 0.62354538E+01 0.58385344E+02 1.579870 1.528608 -1.004161 2.417701 0.996592 3.495112 10.034822 0.465495 1.405256 -0.682246 -0.003046 0.016571 -0.024796 0.029979 -0.006260 -0.000281 0.001335 -0.004876 0.023441 -0.010639 0.002512 0.008127 1.605422 1.369279 0.014279 0.076115 1.424866 -0.251741 2.022121 -0.000000 42 H 10.909401 7.786201 17.318085 0.127294 1.016844 0.78306072E+01 0.76340939E+02 1.670543 1.634475 -0.809662 2.496049 0.999170 3.396005 9.424173 0.491079 1.279359 -0.710129 -0.026906 0.012870 -0.004550 0.030171 -0.008742 -0.001312 -0.007697 0.004445 -0.011425 -0.012765 0.000816 0.011950 1.677065 2.187123 -0.143569 0.027972 1.427768 0.044920 1.416304 0.000002 43 H 11.864288 6.546326 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137 C 10.799314 2.114911 8.724414 0.704837 19.644595 0.22266608E+03 0.45114601E+04 6.873760 5.427900 -0.137745 2.035074 0.999213 21.323852 60.465204 0.609259 0.496182 -0.999858 -0.050812 -0.034626 0.013313 0.062913 -0.075426 0.017570 -0.031823 0.001724 -0.128101 -0.062651 -0.042396 0.105047 7.706279 6.953236 2.635534 0.768000 6.938298 2.290709 9.227304 0.000001 138 C 11.955230 3.060430 8.517707 -0.225881 25.871887 0.39438355E+03 0.90508904E+04 7.553579 6.521086 0.045614 2.018901 0.998764 28.517826 81.062611 0.660057 0.404345 -1.071809 0.059569 0.042643 0.085168 0.112341 0.006602 0.053257 0.012772 -0.017351 0.118351 -0.057622 -0.013559 0.071182 8.145748 9.320839 1.845244 1.717923 7.348302 0.966079 7.768102 0.000003 139 C 13.626880 2.616705 10.256820 -0.219715 25.290316 0.39858973E+03 0.92090675E+04 7.510201 6.610047 -0.143969 1.966809 0.995965 28.741459 83.068719 0.644915 0.411069 -1.063070 -0.087578 0.059478 -0.042852 0.114210 -0.035826 0.035360 -0.023855 -0.020027 -0.096241 -0.053273 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-1.161349 -0.004642 -0.015443 -0.009843 0.018892 0.005635 0.089353 0.007989 -0.034648 -0.247554 -0.133387 0.054755 0.078632 7.493326 8.902788 2.940678 1.380058 7.517252 1.480465 6.059937 0.000012 336 O 18.884740 13.200384 9.289388 -0.679287 39.025829 0.69015862E+03 0.17645818E+05 9.034299 8.162419 0.175392 2.080524 0.995017 29.615936 80.073919 0.661749 0.362010 -1.137529 0.027239 0.061580 0.034785 0.075789 -0.058378 0.018850 0.019681 -0.022263 0.126539 -0.086229 0.037435 0.048794 9.327006 6.730891 0.051474 -1.063439 8.449845 2.394166 12.800283 -0.000002 337 O 6.347962 11.775531 6.433292 -0.722242 48.599705 0.82011971E+03 0.21945513E+05 10.620168 8.993366 -0.243091 1.936594 0.994702 30.926313 86.216468 0.618926 0.369827 -1.128754 0.043584 0.013393 -0.019156 0.049456 0.001421 -0.065575 0.025996 -0.058598 -0.177445 -0.104581 0.036246 0.068334 11.756376 15.391299 2.616175 -3.487370 8.395034 -2.490843 11.482796 -0.000002 338 O 7.521827 12.734380 4.817072 -0.634256 43.782368 0.66795087E+03 0.16934945E+05 9.848500 8.061366 0.147780 2.090875 0.994581 28.656849 77.096104 0.662160 0.364841 -1.135584 0.004919 0.015823 0.049921 0.052599 -0.030662 -0.024791 0.006412 -0.134354 -0.027706 -0.077034 -0.002978 0.080012 11.101249 7.345581 0.776199 -1.828743 8.050009 -3.974797 17.908156 -0.000004 339 O 9.072620 7.851937 8.312096 -0.539302 28.929177 0.45904325E+03 0.10588569E+05 7.362788 6.589893 0.839037 2.340203 0.997171 26.548417 67.955945 0.748494 0.354760 -1.144444 -0.033657 -0.024116 0.000536 0.041409 -0.047775 0.049675 0.022964 -0.134480 0.168195 -0.126677 0.052347 0.074330 7.725839 6.272689 -2.028132 0.585464 11.036086 -2.017890 5.868742 0.000003 340 O 7.158060 8.946095 8.320496 -0.769889 45.798897 0.89992437E+03 0.24649198E+05 10.160613 9.400071 -0.194550 1.924371 0.996757 32.417226 91.464530 0.607326 0.368203 -1.129877 0.048028 -0.023124 -0.037321 0.065071 -0.007624 0.004189 0.025311 0.144948 0.154222 -0.102795 0.046318 0.056477 10.502888 14.109657 -0.244935 -2.344954 9.276773 -1.055611 8.122234 -0.000001 341 O 10.599482 17.494480 1.998774 -0.707030 47.826717 0.85050290E+03 0.23012064E+05 10.563641 9.220755 -0.349617 1.894794 0.995489 31.415784 88.640087 0.603862 0.374877 -1.122704 0.003963 0.052156 -0.020718 0.056260 -0.014140 0.077206 0.033530 -0.015248 -0.090015 -0.100775 0.030347 0.070428 11.301702 8.612315 -2.380143 -0.829711 15.950989 -1.306662 9.341803 -0.000001 342 O 4.594944 1.421201 1.518711 -0.621365 42.886411 0.63788217E+03 0.15980337E+05 9.745623 7.871202 0.140014 2.097251 0.993886 28.296286 75.562586 0.671255 0.364228 -1.136566 -0.000608 -0.008674 0.041909 0.042801 0.043970 0.055915 -0.010608 -0.030589 0.011939 -0.081545 0.020014 0.061532 11.214959 7.995962 4.015979 -2.661643 14.968475 -5.687149 10.680441 0.000000 343 O 8.013629 14.961043 3.292700 -0.757670 47.435778 0.89297163E+03 0.24414617E+05 10.444274 9.364052 -0.208099 1.922548 0.996932 32.228909 90.890443 0.608377 0.368232 -1.129705 -0.053054 0.013854 0.026430 0.060871 -0.066992 -0.023819 -0.042302 0.043562 0.151334 -0.110164 0.043877 0.066287 11.198388 13.454234 -1.274059 1.916097 11.724174 -1.312064 8.416757 -0.000004 344 O 6.077530 15.102195 2.300252 -0.583062 32.155410 0.49205646E+03 0.11517764E+05 7.864133 6.761362 0.926240 2.362379 0.997392 26.893749 68.738604 0.751049 0.348405 -1.152730 -0.018804 0.030552 0.004496 0.036156 0.054949 -0.020349 0.023116 0.109466 0.157830 -0.109137 0.044259 0.064877 8.532642 12.202942 2.352633 1.888853 7.697456 1.102354 5.697528 -0.000002 345 O 10.148364 15.049058 1.173043 -0.721379 48.621480 0.85403235E+03 0.23100338E+05 10.648572 9.202562 -0.229186 1.928856 0.995626 31.536447 88.575784 0.608958 0.371856 -1.126495 -0.034145 -0.029578 -0.014594 0.047474 -0.021359 0.062052 0.010369 -0.046567 -0.211616 -0.106059 0.037164 0.068895 11.574903 11.508568 4.850069 2.118769 11.592711 2.416132 11.623429 -0.000003 346 O 8.296027 13.863415 0.734978 -0.643049 41.640205 0.62129613E+03 0.15491193E+05 9.584965 7.782643 0.132589 2.090259 0.993768 28.566593 76.563768 0.671944 0.365584 -1.133418 0.023406 0.036967 -0.040371 0.059534 -0.027328 0.010653 -0.012949 -0.029626 -0.216239 -0.074106 0.005033 0.069072 10.956012 14.171772 5.665351 -3.996686 10.156978 -1.941273 8.539287 -0.000001 347 O 19.925782 13.216819 16.372200 -0.619186 29.711310 0.47015434E+03 0.10892718E+05 7.311843 6.498036 0.819403 2.265049 0.999771 28.568845 72.912420 0.784974 0.336787 -1.161245 -0.005658 0.015979 0.010757 0.020076 -0.005918 -0.090050 0.008199 -0.034310 -0.246422 -0.133707 0.054299 0.079408 7.494810 8.904665 -2.941691 -1.380131 7.519052 1.480689 6.060715 0.000012 348 O 18.884739 14.190094 18.101087 -0.677780 38.968326 0.68875775E+03 0.17600346E+05 9.023469 8.152599 0.182226 2.082906 0.995080 29.594065 79.982279 0.662361 0.361874 -1.137682 0.027285 -0.062357 -0.036264 0.077123 0.058595 -0.018170 0.020142 -0.021946 0.129983 -0.086820 0.036755 0.050065 9.315897 6.722834 -0.051607 1.061413 8.439265 2.389891 12.785593 -0.000002 349 O 12.330962 15.614945 2.696866 -0.719911 48.470174 0.81722692E+03 0.21847440E+05 10.599599 8.975990 -0.236790 1.939054 0.994698 30.877524 86.022333 0.619719 0.369703 -1.128919 0.045493 -0.013892 0.019805 0.051525 -0.002003 0.066042 0.025897 -0.057064 -0.177598 -0.104886 0.037344 0.067542 11.733207 15.361891 -2.612627 3.482733 8.380321 -2.485156 11.457410 -0.000002 350 O 13.504827 14.656096 4.313087 -0.632268 43.732788 0.66693070E+03 0.16903281E+05 9.842922 8.056671 0.147384 2.091217 0.994370 28.635492 77.035272 0.662146 0.364974 -1.135436 0.004531 -0.014894 -0.049696 0.052078 0.030051 0.025166 0.005808 -0.134631 -0.028136 -0.077198 -0.002606 0.079804 11.094715 7.339817 -0.774651 1.825281 8.046186 -3.972693 17.898144 -0.000004 351 O 9.072621 1.278222 0.818062 -0.538384 28.913736 0.45871879E+03 0.10579327E+05 7.360697 6.588159 0.836843 2.339865 0.997107 26.539094 67.928808 0.748483 0.354824 -1.144380 -0.033996 0.023765 -0.000525 0.041482 0.047554 -0.049726 0.022813 -0.134348 0.169656 -0.126692 0.052063 0.074629 7.723602 6.270572 2.027040 -0.585543 11.033238 -2.017249 5.866996 0.000003 352 O 7.158061 0.184064 0.809662 -0.768883 45.788821 0.89965762E+03 0.24641094E+05 10.161037 9.400626 -0.200303 1.922798 0.996684 32.411511 91.459388 0.607094 0.368356 -1.129713 0.049339 0.023360 0.037488 0.066222 0.007422 -0.004012 0.025455 0.146914 0.154186 -0.103762 0.047269 0.056493 10.503066 14.110822 0.245088 2.346089 9.276128 -1.054212 8.122248 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000080 The total net atomic charge of the unit cell is 0.000016 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= 13268 The rms potential error without charges in kcal/mol is= 9.60884 The rms potential error with partial charges in kcal/mol is= 0.70208 The RRMSE value at monopole order= 0.07307 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.70806 The RRMSE value at monopole order with cloud penetration is= 0.07369 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.43649 The RRMSE value at dipole order= 0.04543 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.43321 The RRMSE value at dipole order with cloud penetration= 0.04508 ****************************************************** 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.