192 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.486800 0.000000 0.000000 }, { 0.000000 17.778600 0.000000 }, { 0.000000 -8.889300 15.396719 }] Zn 9.676800 12.329015 7.270177 0.695691 Zn 2.685565 9.020951 1.084391 0.695099 Zn 6.181235 5.317935 7.042151 0.694169 Zn 4.433400 -3.439715 8.126542 0.695691 Zn 7.928965 -0.131651 14.312328 0.695099 Zn 0.937835 3.571365 8.354568 0.694169 H 8.714531 -3.506829 8.525163 0.263473 H 6.672751 -1.554739 11.992504 0.099580 H 10.039014 -2.216991 13.804698 0.091014 H 0.127939 -3.827733 12.234233 0.133915 H 7.129975 -3.112144 10.428198 0.125863 H 10.095642 -5.091791 10.297326 0.113195 H 8.572959 -5.287356 9.986312 0.131429 H 0.371233 -2.835687 9.632187 0.087081 H 0.653328 -1.147609 8.032468 0.068014 H 9.070033 -2.363665 6.569780 0.136212 H 0.080748 -2.282772 6.112497 0.156777 H 9.704485 -0.976934 6.206417 0.155133 H 9.160220 0.008000 8.423545 0.156874 H 9.666732 -0.680031 9.738425 0.152779 H 8.481724 -1.311172 8.928557 0.138413 H 1.723296 0.247123 14.171140 0.264145 H 10.168316 2.273883 10.746910 0.097105 H 3.047779 4.174415 10.414341 0.091890 H 3.623504 3.619723 12.594516 0.135765 H 0.138740 1.697856 12.877816 0.127423 H 3.104407 2.574341 14.657676 0.113405 H 1.581724 2.402778 14.982547 0.129754 H 3.866798 0.870262 13.036402 0.087652 H 4.148893 -1.359174 12.374343 0.068266 H 2.078798 -2.017871 14.158823 0.139374 H 3.576313 -2.454336 14.317409 0.155044 H 2.713250 -3.025918 13.139560 0.156408 H 2.168985 -1.598296 11.178018 0.155813 H 2.675497 -0.115561 11.116431 0.153430 H 1.490489 -0.501357 12.067948 0.137864 H 5.218966 3.259706 8.097135 0.260657 H 3.177186 -0.719144 8.054024 0.098421 H 6.543449 -1.957424 6.574399 0.089652 H 7.119174 0.208010 5.964689 0.133445 H 3.634410 1.414288 7.487424 0.126833 H 6.600077 2.517450 5.838436 0.114572 H 5.077394 2.884578 5.824579 0.128971 H 7.362468 1.965424 8.124849 0.084962 H 7.644563 2.506783 10.386627 0.070035 H 5.574468 4.381536 10.064835 0.139853 H 7.071983 4.737108 10.363532 0.155515 H 6.208920 4.002852 11.447461 0.155959 H 5.664655 1.590296 11.191875 0.158822 H 6.171167 0.795592 9.938582 0.153107 H 4.986159 1.812528 9.796932 0.136349 H 3.471131 12.396129 6.871556 0.263473 H 1.429351 10.444039 3.404215 0.099580 H 4.795614 11.106291 1.592021 0.091014 H 5.371339 12.717033 3.162486 0.133915 H 1.886575 12.001444 4.968521 0.125863 H 4.852242 13.981091 5.099393 0.113195 H 3.329559 14.176656 5.410407 0.131429 H 5.614633 11.724987 5.764532 0.087081 H 5.896728 10.036909 7.364251 0.068014 H 3.826633 11.252965 8.826939 0.136212 H 5.324148 11.172072 9.284222 0.156777 H 4.461085 9.866234 9.190302 0.155133 H 3.916820 8.881300 6.973174 0.156874 H 4.423332 9.569331 5.658294 0.152779 H 3.238324 10.200472 6.468162 0.138413 H 6.966696 8.642177 1.225579 0.264145 H 4.924916 6.615417 4.649809 0.097105 H 8.291179 4.714885 4.982378 0.091890 H 8.866904 5.269577 2.802203 0.135765 H 5.382140 7.191444 2.518903 0.127423 H 8.347807 6.314959 0.739043 0.113405 H 6.825124 6.486522 0.414172 0.129754 H 9.110198 8.019038 2.360317 0.087652 H 9.392293 10.248474 3.022376 0.068266 H 7.322198 10.907171 1.237896 0.139374 H 8.819713 11.343636 1.079310 0.155044 H 7.956650 11.915218 2.257159 0.156408 H 7.412385 10.487596 4.218701 0.155813 H 7.918897 9.004861 4.280288 0.153430 H 6.733889 9.390657 3.328771 0.137864 H -0.024434 5.629594 7.299584 0.260657 H 8.420586 9.608444 7.342695 0.098421 H 1.300049 10.846724 8.822320 0.089652 H 1.875774 8.681290 9.432030 0.133445 H 8.877810 7.475012 7.909295 0.126833 H 1.356677 6.371850 9.558283 0.114572 H 10.320794 6.004722 9.572140 0.128972 H 2.119068 6.923876 7.271870 0.084962 H 2.401163 6.382517 5.010092 0.070035 H 0.331068 4.507764 5.331884 0.139852 H 1.828583 4.152192 5.033187 0.155515 H 0.965520 4.886448 3.949258 0.155959 H 0.421255 7.299004 4.204844 0.158822 H 0.927767 8.093708 5.458137 0.153107 H 10.229559 7.076772 5.599787 0.136349 C 7.485478 -2.006315 12.032536 0.099457 C 9.459094 -2.384999 13.097989 0.094412 C 9.806207 -3.371711 12.164948 -0.206182 C 8.930559 -3.650836 11.148764 0.164043 C 7.747648 -2.941469 11.102574 -0.178581 C 9.279769 -4.626881 10.055597 -0.138363 C 1.350700 -3.701505 8.034008 0.607566 C 0.130036 -3.012584 8.697607 -0.078934 C 10.301184 -1.654299 8.047865 0.106840 C 9.871225 -1.835640 6.600573 -0.506301 C 9.311230 -0.833816 8.859272 -0.505411 C 0.494243 2.534339 11.117971 0.102837 C 2.467859 3.646391 10.913194 0.090457 C 2.814972 3.331710 12.234233 -0.209897 C 1.939324 2.591231 12.984053 0.167512 C 0.756413 2.196546 12.392819 -0.183139 C 2.288534 2.132543 14.375917 -0.136089 C 4.846265 -0.080893 14.585312 0.602271 C 3.625601 0.149340 13.656890 -0.078943 C 3.309949 -1.092495 12.805451 0.109506 C 2.879990 -2.255215 13.686144 -0.510845 C 2.319995 -0.800037 11.689189 -0.504837 C 3.989913 -0.528024 7.642931 0.101540 C 5.963529 -1.261392 6.782255 0.096729 C 6.310642 0.040002 6.394257 -0.206701 C 5.434994 1.059605 6.660621 0.163757 C 4.252083 0.744923 7.298045 -0.182520 C 5.784204 2.494338 6.361924 -0.134162 C 8.341935 3.782397 8.174118 0.599674 C 7.121271 2.863244 8.438942 -0.070700 C 6.805619 2.746794 9.940122 0.106112 C 6.375660 4.090856 10.506721 -0.511036 C 5.815665 1.633853 10.244977 -0.506600 C 2.242078 10.895615 3.364183 0.099457 C 4.215694 11.274299 2.298730 0.094412 C 4.562807 12.261011 3.231771 -0.206182 C 3.687159 12.540136 4.247955 0.164043 C 2.504248 11.830769 4.294145 -0.178581 C 4.036369 13.516181 5.341122 -0.138363 C 6.594100 12.590805 7.362711 0.607566 C 5.373436 11.901884 6.699112 -0.078934 C 5.057784 10.543599 7.348854 0.106840 C 4.627825 10.724940 8.796146 -0.506301 C 4.067830 9.723116 6.537447 -0.505411 C 5.737643 6.354961 4.278748 0.102837 C 7.711259 5.242909 4.483525 0.090457 C 8.058372 5.557590 3.162486 -0.209897 C 7.182724 6.298069 2.412666 0.167512 C 5.999813 6.692754 3.003900 -0.183139 C 7.531934 6.756757 1.020802 -0.136089 C 10.089665 8.970193 0.811407 0.602271 C 8.869001 8.739960 1.739829 -0.078944 C 8.553349 9.981795 2.591268 0.109506 C 8.123390 11.144515 1.710575 -0.510845 C 7.563395 9.689337 3.707530 -0.504837 C 9.233313 9.417324 7.753788 0.101540 C 0.720129 10.150692 8.614464 0.096729 C 1.067242 8.849298 9.002462 -0.206701 C 0.191594 7.829695 8.736098 0.163757 C 9.495483 8.144377 8.098674 -0.182520 C 0.540804 6.394962 9.034795 -0.134162 C 3.098535 5.106903 7.222601 0.599674 C 1.877871 6.026056 6.957777 -0.070700 C 1.562219 6.142506 5.456597 0.106112 C 1.132260 4.798444 4.889998 -0.511036 C 0.572265 7.255447 5.151742 -0.506600 Br 9.567213 12.595694 4.935110 -0.512835 Br 2.575978 6.865384 2.020973 -0.512696 Br 6.071647 7.206822 8.440635 -0.512473 Br 4.323813 -3.706394 10.461609 -0.512835 Br 7.819378 2.023916 13.375746 -0.512696 Br 0.828247 1.682478 6.956084 -0.512473 N 8.349590 -1.691634 13.014847 -0.201646 N 9.470629 -3.975295 8.714543 -0.330994 N 1.358355 3.227705 10.354294 -0.198055 N 2.479394 0.645363 14.482154 -0.332847 N 4.854025 -1.536071 7.424298 -0.201358 N 5.975064 3.329932 7.596741 -0.332295 N 3.106190 10.580934 2.381872 -0.201646 N 4.227229 12.864595 6.682176 -0.330994 N 6.601755 5.661595 5.042425 -0.198055 N 7.722794 8.243937 0.914565 -0.332847 N 10.097425 10.425371 7.972421 -0.201358 N 0.731664 5.559368 7.799978 -0.332295 O 1.237442 12.965933 7.525916 -0.546215 O 2.390990 -3.002806 8.037087 -0.572060 O 4.733007 8.923968 0.404934 -0.544448 O 5.886555 -0.427575 13.978681 -0.568927 O 8.228677 4.777999 7.465869 -0.542815 O 9.382225 3.430381 8.777670 -0.569010 O 6.480842 -4.076633 7.870803 -0.546215 O 7.634390 11.892106 7.359632 -0.572060 O 9.976407 -0.034668 14.991785 -0.544448 O 0.643155 9.316875 1.418038 -0.568927 O 2.985277 4.111301 7.930850 -0.542815 O 4.138825 5.458919 6.619049 -0.569010 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 Zn 9.676800 12.329015 7.270177 0.695691 104.499814 0.22308169E+04 0.74364973E+05 18.672354 15.936230 0.354259 1.934388 0.996514 50.977407 143.616927 0.430391 0.426912 -1.122600 -0.014398 -0.003126 -0.029480 0.032957 0.046390 0.005933 -0.010720 0.112512 -0.092591 -0.062162 -0.026219 0.088381 22.561496 24.662659 1.711383 1.048480 25.405132 5.567350 17.616697 -0.000002 2 Zn 2.685565 9.020951 1.084391 0.695099 104.559055 0.22324197E+04 0.74431867E+05 18.677414 15.940456 0.356147 1.934636 0.996495 50.998081 143.688796 0.430394 0.426832 -1.122651 -0.015471 -0.024032 0.016898 0.033202 -0.016855 -0.043079 0.001063 0.096290 -0.139439 -0.061065 -0.026761 0.087826 22.568060 24.674062 0.053976 -2.014278 14.745190 0.593249 28.284928 -0.000002 3 Zn 6.181235 5.317935 7.042151 0.694169 104.620991 0.22345400E+04 0.74521647E+05 18.686739 15.949787 0.351801 1.933449 0.996550 51.021210 143.781205 0.430189 0.426926 -1.122568 -0.015064 0.026534 0.013756 0.033469 -0.027782 0.037316 0.010265 0.113726 -0.089745 -0.062342 -0.025920 0.088262 22.576597 24.676923 -1.765183 0.956244 24.402610 -6.161067 18.650257 -0.000002 4 Zn 4.433400 -3.439715 8.126542 0.695691 104.499816 0.22308169E+04 0.74364975E+05 18.672355 15.936230 0.354259 1.934388 0.996514 50.977408 143.616932 0.430391 0.426912 -1.122600 -0.014398 0.003126 0.029480 0.032957 -0.046390 -0.005933 -0.010720 0.112512 -0.092592 -0.062162 -0.026219 0.088381 22.561497 24.662661 -1.711384 -1.048480 25.405133 5.567350 17.616698 -0.000002 5 Zn 7.928965 -0.131651 14.312328 0.695099 104.559053 0.22324197E+04 0.74431865E+05 18.677413 15.940456 0.356147 1.934636 0.996495 50.998080 143.688792 0.430394 0.426832 -1.122651 -0.015471 0.024032 -0.016898 0.033202 0.016855 0.043079 0.001063 0.096290 -0.139439 -0.061065 -0.026761 0.087826 22.568059 24.674061 -0.053976 2.014278 14.745190 0.593249 28.284927 -0.000002 6 Zn 0.937835 3.571365 8.354568 0.694169 104.620989 0.22345399E+04 0.74521643E+05 18.686739 15.949787 0.351801 1.933449 0.996550 51.021209 143.781202 0.430189 0.426926 -1.122568 -0.015064 -0.026534 -0.013756 0.033469 0.027782 -0.037316 0.010265 0.113726 -0.089745 -0.062342 -0.025920 0.088262 22.576597 24.676923 1.765183 -0.956244 24.402610 -6.161067 18.650257 -0.000002 7 H 8.714531 -3.506829 8.525163 0.263473 0.596839 0.41478697E+01 0.35836331E+02 1.345498 1.331745 -1.330819 2.318709 0.996329 3.206319 9.485085 0.442139 1.603424 -0.646091 -0.025092 0.020990 -0.005427 0.033160 -0.001923 -0.002487 -0.012166 0.000327 -0.006905 -0.013595 0.001971 0.011623 1.372603 1.559325 -0.065389 0.092674 1.328768 -0.027407 1.229718 -0.000002 8 H 6.672751 -1.554739 11.992504 0.099580 1.087832 0.75427610E+01 0.73856767E+02 1.818784 1.655471 -1.232801 2.290898 0.994828 3.784456 11.008017 0.459095 1.362523 -0.689501 -0.040762 0.018640 -0.004303 0.045027 -0.007619 0.008629 0.000367 0.010408 -0.009652 -0.011136 -0.003062 0.014198 1.924114 2.475454 -0.575872 -0.126963 1.700707 0.146581 1.596182 0.000000 9 H 10.039014 -2.216991 13.804698 0.091014 1.228118 0.86821190E+01 0.87133769E+02 1.904462 1.727565 -1.034487 2.376990 0.997530 3.670754 10.444164 0.473447 1.289063 -0.706522 0.029264 0.005308 0.032137 0.043787 -0.008839 0.008610 0.002380 0.011172 0.007021 -0.014248 0.000722 0.013526 2.030993 2.089385 0.198494 0.555857 1.547488 0.379507 2.456106 -0.000002 10 H 0.127939 -3.827733 12.234233 0.133915 1.115439 0.83382838E+01 0.81939662E+02 1.726536 1.654597 -0.862078 2.481841 0.999507 3.258416 8.851522 0.506232 1.231230 -0.722545 0.031076 -0.016350 0.002356 0.035194 -0.008783 0.007072 0.007517 0.003465 -0.002294 -0.015686 0.006241 0.009444 1.731816 2.073659 -0.297234 0.092501 1.592243 0.088591 1.529545 -0.000006 11 H 7.129975 -3.112144 10.428198 0.125863 1.031387 0.74839354E+01 0.73798635E+02 1.808186 1.691073 -1.499171 2.171206 0.992142 3.954205 11.886685 0.433473 1.432933 -0.674770 -0.021097 -0.007732 -0.024027 0.032897 -0.008550 0.005762 0.007330 -0.002579 0.007068 -0.014758 0.005791 0.008967 1.884348 2.001110 0.143876 0.457837 1.546239 0.333243 2.105696 -0.000000 12 H 10.095642 -5.091791 10.297326 0.113195 1.152931 0.91397007E+01 0.92387956E+02 1.808480 1.759835 -0.781447 2.506906 0.998684 3.479082 9.752785 0.476847 1.270701 -0.713078 0.028946 -0.013337 0.008848 0.033076 -0.004004 -0.000385 -0.008794 0.008433 0.009037 -0.012064 0.003040 0.009024 1.836677 2.032897 -0.386007 0.041013 1.890070 0.090815 1.587066 -0.000004 13 H 8.572959 -5.287356 9.986312 0.131429 1.151980 0.87728045E+01 0.87640532E+02 1.805040 1.722614 -0.764600 2.526603 0.999247 3.333469 9.243118 0.483360 1.268437 -0.714495 -0.030709 -0.023140 -0.000882 0.038461 0.010599 -0.000699 -0.008657 -0.001521 -0.014157 -0.012848 -0.002588 0.015437 1.867163 1.964572 0.488150 0.124678 2.085705 0.242640 1.551211 -0.000005 14 H 0.371233 -2.835687 9.632187 0.087081 1.044889 0.84497404E+01 0.85093343E+02 1.766363 1.746085 -1.249529 2.270043 0.993079 4.013059 11.825871 0.449506 1.353065 -0.690919 0.007666 0.011662 0.033027 0.035855 0.007678 0.005182 -0.001254 -0.007006 -0.003967 -0.010568 0.001139 0.009430 1.797720 1.640201 0.077247 0.067468 1.585427 0.200436 2.167531 -0.000001 15 H 0.653328 -1.147609 8.032468 0.068014 1.098027 0.86561767E+01 0.87404482E+02 1.802211 1.749280 -1.129626 2.318059 0.993231 3.998555 11.669492 0.457588 1.325634 -0.696813 0.032972 0.027502 -0.005075 0.043235 0.006376 -0.000900 0.001901 0.011192 0.012900 -0.010924 0.004590 0.006334 1.851945 2.286127 0.355806 -0.011716 1.826193 0.028246 1.443516 -0.000001 16 H 9.070033 -2.363665 6.569780 0.136212 1.091242 0.84686151E+01 0.85444315E+02 1.841459 1.767584 -1.241679 2.287905 0.994310 3.812900 11.295482 0.438790 1.383499 -0.686177 -0.010092 -0.006747 0.005710 0.013416 0.002647 -0.000826 -0.004652 0.007927 0.003175 -0.007474 0.001742 0.005732 1.880738 2.304419 0.440026 0.054116 1.852931 0.045356 1.484865 -0.000002 17 H 0.080748 -2.282772 6.112497 0.156777 1.237733 0.96602069E+01 0.99743628E+02 1.953675 1.853273 -1.138614 2.350745 0.996855 3.556351 10.321306 0.444922 1.333288 -0.699383 0.015926 -0.003497 -0.003457 0.016668 -0.002597 -0.003204 -0.003346 0.013139 -0.006425 -0.008515 -0.000263 0.008778 2.010827 2.249484 -0.505341 -0.425327 1.932036 0.341581 1.850961 -0.000006 18 H 9.704485 -0.976934 6.206417 0.155133 1.141365 0.86266980E+01 0.86174258E+02 1.817596 1.726764 -0.923398 2.449554 0.998994 3.372303 9.477165 0.473064 1.296143 -0.707723 0.002126 0.013499 -0.000736 0.013685 0.000639 0.001376 0.001197 0.001987 0.011616 -0.003214 -0.001260 0.004474 1.846526 1.548605 -0.227298 0.077938 2.410371 -0.336402 1.580602 -0.000006 19 H 9.160220 0.008000 8.423545 0.156874 0.914497 0.66195346E+01 0.63054913E+02 1.660878 1.581266 -1.153277 2.341092 0.996599 3.618454 10.554906 0.453943 1.416490 -0.679376 0.004532 0.012054 -0.008839 0.015619 -0.005547 -0.002308 0.002539 -0.006856 0.004416 -0.007333 -0.000282 0.007614 1.714903 1.451178 -0.245360 0.073546 2.266237 -0.291475 1.427294 -0.000000 20 H 9.666732 -0.680031 9.738425 0.152779 0.844532 0.62208116E+01 0.57576854E+02 1.505373 1.480988 -0.733377 2.543325 0.999753 3.249569 8.948378 0.500516 1.322170 -0.700386 0.011751 0.002789 0.010503 0.016006 -0.002176 0.003523 0.003097 0.006669 0.005277 -0.006840 0.001166 0.005675 1.514422 1.377866 0.035703 0.242520 1.338461 0.148683 1.826940 0.000000 21 H 8.481724 -1.311172 8.928557 0.138413 0.909654 0.69164682E+01 0.66254941E+02 1.620371 1.590897 -1.020109 2.394017 0.997212 3.595127 10.334337 0.465952 1.372242 -0.688459 -0.007697 -0.010581 -0.004038 0.013693 0.004075 -0.002318 0.005401 -0.000027 -0.013085 -0.008916 0.002048 0.006868 1.640518 1.961346 0.277925 -0.063124 1.617230 -0.026064 1.342978 -0.000001 22 H 1.723296 0.247123 14.171140 0.264145 0.595050 0.41275265E+01 0.35587300E+02 1.338517 1.325032 -1.308950 2.328847 0.996698 3.187612 9.394618 0.445356 1.595122 -0.647466 -0.024520 -0.014241 -0.014957 0.032059 -0.000719 0.003205 0.007588 -0.007406 -0.031416 -0.013782 0.002215 0.011567 1.365326 1.550188 0.111820 0.010130 1.271893 0.056138 1.273896 -0.000002 23 H 10.168316 2.273883 10.746910 0.097105 1.093802 0.75880221E+01 0.74365349E+02 1.820562 1.656732 -1.227660 2.291849 0.995051 3.790018 11.006881 0.460741 1.356460 -0.690696 -0.041899 -0.012893 -0.014574 0.046197 0.011684 0.001825 -0.000801 0.009702 -0.010075 -0.011328 -0.003068 0.014396 1.926132 2.478752 0.178565 0.563459 1.496482 -0.027840 1.803163 0.000000 24 H 3.047779 4.174415 10.414341 0.091890 1.220160 0.86135417E+01 0.86211212E+02 1.889950 1.715986 -1.016192 2.384598 0.997785 3.656621 10.365039 0.477361 1.281967 -0.708015 0.029499 0.025515 -0.020364 0.043999 0.011523 0.003103 -0.005198 0.006647 -0.006412 -0.013986 0.000894 0.013092 2.014423 2.072193 0.376548 -0.443611 1.885314 -0.575509 2.085762 -0.000002 25 H 3.623504 3.619723 12.594516 0.135765 1.110606 0.82967954E+01 0.81465561E+02 1.725291 1.653481 -0.863392 2.483340 0.999506 3.250056 8.837687 0.504805 1.235717 -0.721577 0.029904 0.010166 0.012703 0.034043 0.010416 0.004608 -0.003843 0.009130 0.014055 -0.015367 0.005520 0.009848 1.730594 2.071837 0.228335 0.210730 1.467599 -0.017273 1.652347 -0.000006 26 H 0.138740 1.697856 12.877816 0.127423 1.022915 0.74116641E+01 0.72926836E+02 1.800799 1.684915 -1.498544 2.173156 0.992118 3.937756 11.833857 0.433374 1.436388 -0.674198 -0.021586 -0.017039 0.018492 0.033139 0.008880 0.004883 -0.004525 0.001703 0.020604 -0.014423 0.005404 0.009019 1.876164 1.992169 0.322085 -0.350541 1.670473 -0.405717 1.965849 -0.000000 27 H 3.104407 2.574341 14.657676 0.113405 1.157727 0.91905825E+01 0.93068840E+02 1.816815 1.767393 -0.864392 2.470029 0.997762 3.486534 9.795324 0.474559 1.274544 -0.712253 0.028785 0.014068 0.006395 0.032671 0.001378 0.004042 0.001225 -0.005302 -0.034037 -0.012439 0.003523 0.008915 1.845333 2.043851 0.230603 0.316403 1.590677 0.086383 1.901472 -0.000004 28 H 1.581724 2.402778 14.982547 0.129754 1.160126 0.88493638E+01 0.88611871E+02 1.815197 1.731395 -0.774866 2.521159 0.999110 3.344315 9.288899 0.481520 1.270316 -0.714116 -0.031115 0.011146 0.020425 0.038853 -0.005566 -0.008872 0.007618 -0.002500 -0.017773 -0.012607 -0.002438 0.015045 1.878168 1.977029 -0.137577 -0.490445 1.481595 0.111083 2.175881 -0.000005 29 H 3.866798 0.870262 13.036402 0.087652 1.043188 0.84329721E+01 0.84890517E+02 1.765237 1.745016 -1.249621 2.270324 0.993001 4.010060 11.818401 0.449343 1.354096 -0.690721 0.007647 0.023386 -0.025540 0.035463 0.000651 -0.009287 0.002746 -0.003258 0.006019 -0.010334 0.000719 0.009615 1.796543 1.639161 0.019546 -0.100430 1.847183 -0.351709 1.903285 -0.000001 30 H 4.148893 -1.359174 12.374343 0.068266 1.098984 0.86644591E+01 0.87499390E+02 1.802201 1.749227 -1.121609 2.320692 0.993238 3.999383 11.668460 0.457994 1.324288 -0.697067 0.032050 -0.018639 -0.021153 0.042686 -0.003390 -0.005717 -0.005900 0.004135 -0.009948 -0.010916 0.003996 0.006920 1.851947 2.286148 -0.188086 -0.302458 1.514630 0.151665 1.755065 -0.000001 31 H 2.078798 -2.017871 14.158823 0.139374 1.083410 0.83960150E+01 0.84562917E+02 1.835812 1.762554 -1.252876 2.284810 0.994443 3.799545 11.260476 0.438285 1.387532 -0.685408 -0.009399 0.008265 0.002569 0.012777 -0.002386 -0.001449 0.000174 -0.001132 -0.021543 -0.007385 0.001260 0.006125 1.874801 2.296581 -0.172186 -0.405858 1.533274 0.135896 1.794549 -0.000002 32 H 3.576313 -2.454336 14.317409 0.155044 1.240731 0.96891217E+01 0.10009054E+03 1.954488 1.854199 -1.139615 2.349675 0.996897 3.561812 10.330743 0.445593 1.330637 -0.699916 0.016430 -0.000575 0.005672 0.017391 -0.001947 0.003482 0.000022 0.007784 -0.022022 -0.008140 -0.000598 0.008737 2.011555 2.249912 -0.115665 0.650143 1.576252 -0.135774 2.208501 -0.000006 33 H 2.713250 -3.025918 13.139560 0.156408 1.137322 0.85891388E+01 0.85700505E+02 1.812693 1.722519 -0.918539 2.451870 0.999059 3.366088 9.452454 0.473874 1.295417 -0.707864 0.002913 -0.006799 -0.011091 0.013331 0.000949 -0.001169 -0.003434 -0.002526 -0.000743 -0.003029 -0.001456 0.004485 1.841385 1.545044 0.180432 0.157303 2.072965 0.524885 1.906147 -0.000006 34 H 2.168985 -1.598296 11.178018 0.155813 0.915540 0.66310575E+01 0.63212231E+02 1.664342 1.584412 -1.155089 2.340250 0.996502 3.625766 10.591204 0.452588 1.419661 -0.678781 0.003222 -0.014166 -0.006310 0.015839 0.000092 0.005606 -0.000647 -0.003319 0.013045 -0.006706 -0.000529 0.007235 1.718603 1.454243 0.187020 0.176509 1.893222 0.510588 1.808345 -0.000000 35 H 2.675497 -0.115561 11.116431 0.153430 0.843879 0.62097711E+01 0.57411101E+02 1.500311 1.476205 -0.727220 2.545100 0.999791 3.240526 8.899260 0.503428 1.315979 -0.701673 0.012140 0.007393 -0.006938 0.015817 0.004170 -0.000552 -0.004312 0.004916 -0.000428 -0.006765 0.000549 0.006215 1.509243 1.373429 0.191125 -0.151174 1.570811 -0.284182 1.583490 0.000000 36 H 1.490489 -0.501357 12.067948 0.137864 0.908622 0.69005523E+01 0.66018407E+02 1.614632 1.585459 -1.004079 2.400782 0.997434 3.583826 10.271896 0.468670 1.366021 -0.689721 -0.007309 0.000921 0.010695 0.012987 -0.005000 -0.002887 0.000425 0.010270 0.015089 -0.009716 0.002019 0.007697 1.634599 1.953420 -0.192685 -0.207923 1.429549 0.131159 1.520826 -0.000001 37 H 5.218966 3.259706 8.097135 0.260657 0.601476 0.41862075E+01 0.36223248E+02 1.348137 1.334344 -1.314115 2.323928 0.996539 3.212910 9.488267 0.443806 1.594947 -0.647441 -0.025235 -0.005708 0.020837 0.033220 0.003282 -0.001123 0.004539 0.013696 0.032927 -0.013958 0.002105 0.011853 1.375325 1.562421 -0.047796 -0.103041 1.233238 -0.029302 1.330316 -0.000002 38 H 3.177186 -0.719144 8.054024 0.098421 1.091852 0.75702373E+01 0.74125892E+02 1.816179 1.653071 -1.214360 2.297567 0.995220 3.781401 10.966566 0.462105 1.353645 -0.691256 -0.041082 -0.005131 0.018661 0.045412 -0.003723 -0.011236 0.000271 0.009495 -0.012127 -0.011475 -0.002993 0.014468 1.921315 2.472068 0.397089 -0.434761 1.746231 -0.118393 1.545645 0.000000 39 H 6.543449 -1.957424 6.574399 0.089652 1.235464 0.87418493E+01 0.87860522E+02 1.909592 1.731610 -1.045016 2.371865 0.997538 3.680271 10.469800 0.473792 1.286258 -0.707093 0.030271 -0.030863 -0.012499 0.045001 -0.002794 -0.012120 0.002539 0.001923 -0.020519 -0.014609 0.001215 0.013395 2.036834 2.095513 -0.583728 -0.106560 2.565946 0.204593 1.449044 -0.000002 40 H 7.119174 0.208010 5.964689 0.133445 1.120243 0.83865584E+01 0.82561281E+02 1.734336 1.661694 -0.871274 2.478468 0.999451 3.265107 8.887530 0.503922 1.234667 -0.721795 0.030818 0.005485 -0.015421 0.034895 -0.001245 -0.011367 -0.003351 -0.003959 -0.024386 -0.016035 0.006403 0.009633 1.739699 2.084065 0.068902 -0.305813 1.629091 -0.071927 1.505941 -0.000006 41 H 3.634410 1.414288 7.487424 0.126833 1.027309 0.74453432E+01 0.73278569E+02 1.799018 1.683341 -1.485907 2.177544 0.992331 3.936915 11.799944 0.436037 1.427219 -0.675857 -0.021176 0.024135 0.005816 0.032631 -0.000586 -0.010332 -0.002950 -0.011039 -0.017423 -0.014961 0.005562 0.009399 1.874260 1.990165 -0.463771 -0.103514 2.240853 0.074853 1.391762 -0.000000 42 H 6.600077 2.517450 5.838436 0.114572 1.156064 0.91742682E+01 0.92871389E+02 1.815793 1.766392 -0.865371 2.469426 0.997741 3.483433 9.788016 0.474419 1.275363 -0.712069 0.028072 -0.001904 -0.015592 0.032168 0.002669 -0.003326 0.007705 0.010124 0.011771 -0.012017 0.003473 0.008544 1.844253 2.042854 0.158407 -0.357774 1.747749 -0.177543 1.742156 -0.000004 43 H 5.077394 2.884578 5.824579 0.128971 1.163183 0.88763807E+01 0.88925729E+02 1.816014 1.732106 -0.765502 2.524585 0.999249 3.348413 9.294204 0.482359 1.267490 -0.714710 -0.031968 0.012897 -0.019698 0.039702 -0.004518 0.009493 0.001035 0.011834 0.026522 -0.012820 -0.002642 0.015463 1.879060 1.977830 -0.356383 0.364823 1.907118 -0.356577 1.752231 -0.000005 44 H 7.362468 1.965424 8.124849 0.084962 1.050715 0.85053630E+01 0.85768098E+02 1.770485 1.749750 -1.240090 2.272439 0.993114 4.022915 11.851102 0.449969 1.349865 -0.691538 0.007717 -0.034754 -0.007159 0.036313 -0.008515 0.003185 -0.001802 -0.002026 0.010659 -0.010457 0.001437 0.009020 1.802035 1.643149 -0.097865 0.033266 2.202792 0.152992 1.560165 -0.000001 45 H 7.644563 2.506783 10.386627 0.070035 1.094540 0.86229677E+01 0.86997507E+02 1.799338 1.746652 -1.135752 2.316487 0.993188 3.992560 11.652440 0.457582 1.326745 -0.696571 0.031853 -0.008316 0.026791 0.042444 -0.002889 0.005818 0.004513 0.000998 -0.018660 -0.010998 0.004444 0.006555 1.848878 2.281894 -0.167258 0.313166 1.561377 -0.179304 1.703362 -0.000001 46 H 5.574468 4.381536 10.064835 0.139853 1.082527 0.83883770E+01 0.84470685E+02 1.835071 1.761947 -1.252021 2.285296 0.994359 3.798909 11.259277 0.438267 1.387839 -0.685338 -0.008730 -0.002717 -0.008617 0.012563 -0.000686 0.002525 0.004967 0.008310 0.003421 -0.007866 0.002105 0.005762 1.873984 2.294586 -0.265325 0.351855 1.611230 -0.181033 1.716137 -0.000002 47 H 7.071983 4.737108 10.363532 0.155515 1.234818 0.96319980E+01 0.99360308E+02 1.949060 1.849371 -1.134394 2.352742 0.996947 3.553946 10.302987 0.445909 1.331567 -0.699745 0.016160 0.004846 -0.001914 0.016979 0.004145 -0.000494 0.002889 0.013128 -0.006338 -0.008121 -0.000709 0.008830 2.005815 2.243070 0.618090 -0.224010 2.161565 -0.205067 1.612812 -0.000006 48 H 6.208920 4.002852 11.447461 0.155959 1.138327 0.86007158E+01 0.85865567E+02 1.815895 1.725412 -0.933520 2.445558 0.998945 3.368131 9.468356 0.472650 1.298022 -0.707338 0.002879 -0.006081 0.011629 0.013435 -0.001480 -0.000570 0.002401 -0.003787 -0.007025 -0.003254 -0.001208 0.004462 1.844692 1.547545 0.045998 -0.235358 1.495682 -0.190462 2.490847 -0.000006 49 H 5.664655 1.590296 11.191875 0.158822 0.908211 0.65638774E+01 0.62401257E+02 1.654436 1.575647 -1.150839 2.343681 0.996591 3.603639 10.505900 0.454239 1.418367 -0.679060 0.003251 0.001806 0.013887 0.014377 0.004699 -0.002759 -0.001853 -0.008205 0.001015 -0.006870 -0.000394 0.007263 1.707951 1.446198 0.058580 -0.247682 1.379951 -0.215977 2.297704 -0.000000 50 H 6.171167 0.795592 9.938582 0.153107 0.848212 0.62497110E+01 0.57860665E+02 1.503556 1.479346 -0.686144 2.562213 0.999970 3.249184 8.923000 0.503816 1.313140 -0.702202 0.012091 -0.010064 -0.003232 0.016060 -0.002047 -0.003899 0.001124 -0.000156 -0.016629 -0.007105 0.001134 0.005971 1.512535 1.376271 -0.227116 -0.090013 1.830947 0.136617 1.330387 0.000000 51 H 4.986159 1.812528 9.796932 0.136349 0.911128 0.69221811E+01 0.66249614E+02 1.614710 1.585610 -0.984604 2.407864 0.997478 3.585884 10.265727 0.469877 1.362013 -0.690515 -0.008179 0.008880 -0.007688 0.014313 -0.000101 0.005357 -0.005690 0.000585 -0.012304 -0.009400 0.001959 0.007441 1.634647 1.953516 -0.083784 0.270340 1.384717 -0.105135 1.565708 -0.000001 52 H 3.471131 12.396129 6.871556 0.263473 0.596840 0.41478738E+01 0.35836372E+02 1.345499 1.331745 -1.330819 2.318709 0.996329 3.206320 9.485086 0.442140 1.603423 -0.646092 -0.025092 -0.020990 0.005427 0.033160 0.001923 0.002487 -0.012166 0.000327 -0.006905 -0.013595 0.001971 0.011623 1.372604 1.559325 0.065389 -0.092674 1.328768 -0.027407 1.229718 -0.000002 53 H 1.429351 10.444039 3.404215 0.099580 1.087832 0.75427610E+01 0.73856767E+02 1.818784 1.655471 -1.232801 2.290898 0.994828 3.784456 11.008017 0.459095 1.362523 -0.689501 -0.040762 -0.018640 0.004303 0.045027 0.007619 -0.008629 0.000367 0.010408 -0.009652 -0.011136 -0.003062 0.014198 1.924114 2.475454 0.575872 0.126963 1.700707 0.146581 1.596182 0.000000 54 H 4.795614 11.106291 1.592021 0.091014 1.228118 0.86821208E+01 0.87133789E+02 1.904462 1.727565 -1.034487 2.376990 0.997530 3.670754 10.444163 0.473447 1.289063 -0.706522 0.029264 -0.005308 -0.032137 0.043787 0.008839 -0.008610 0.002380 0.011172 0.007021 -0.014248 0.000722 0.013526 2.030993 2.089385 -0.198494 -0.555857 1.547488 0.379507 2.456106 -0.000002 55 H 5.371339 12.717033 3.162486 0.133915 1.115439 0.83382760E+01 0.81939559E+02 1.726535 1.654596 -0.862078 2.481841 0.999507 3.258415 8.851515 0.506232 1.231229 -0.722546 0.031076 0.016350 -0.002356 0.035194 0.008783 -0.007072 0.007517 0.003465 -0.002294 -0.015686 0.006241 0.009444 1.731814 2.073657 0.297233 -0.092501 1.592242 0.088591 1.529543 -0.000006 56 H 1.886575 12.001444 4.968521 0.125863 1.031387 0.74839346E+01 0.73798626E+02 1.808186 1.691073 -1.499171 2.171206 0.992142 3.954205 11.886686 0.433473 1.432933 -0.674770 -0.021097 0.007732 0.024027 0.032897 0.008550 -0.005762 0.007330 -0.002579 0.007068 -0.014758 0.005791 0.008967 1.884348 2.001110 -0.143876 -0.457837 1.546239 0.333243 2.105696 -0.000000 57 H 4.852242 13.981091 5.099393 0.113195 1.152930 0.91396978E+01 0.92387922E+02 1.808480 1.759836 -0.781447 2.506906 0.998684 3.479081 9.752783 0.476847 1.270702 -0.713078 0.028946 0.013337 -0.008848 0.033076 0.004004 0.000385 -0.008794 0.008433 0.009037 -0.012064 0.003040 0.009024 1.836677 2.032897 0.386007 -0.041013 1.890070 0.090815 1.587066 -0.000004 58 H 3.329559 14.176656 5.410407 0.131429 1.151979 0.87728020E+01 0.87640506E+02 1.805041 1.722614 -0.764599 2.526603 0.999247 3.333468 9.243117 0.483360 1.268437 -0.714495 -0.030709 0.023140 0.000882 0.038461 -0.010599 0.000699 -0.008657 -0.001521 -0.014157 -0.012848 -0.002588 0.015437 1.867163 1.964572 -0.488150 -0.124678 2.085705 0.242640 1.551211 -0.000005 59 H 5.614633 11.724987 5.764532 0.087081 1.044889 0.84497350E+01 0.85093280E+02 1.766363 1.746085 -1.249529 2.270043 0.993079 4.013058 11.825870 0.449505 1.353066 -0.690919 0.007666 -0.011662 -0.033027 0.035855 -0.007678 -0.005182 -0.001254 -0.007006 -0.003967 -0.010568 0.001139 0.009430 1.797719 1.640201 -0.077247 -0.067468 1.585427 0.200436 2.167531 -0.000001 60 H 5.896728 10.036909 7.364251 0.068014 1.098027 0.86561767E+01 0.87404483E+02 1.802211 1.749280 -1.129626 2.318059 0.993231 3.998555 11.669492 0.457588 1.325634 -0.696813 0.032972 -0.027502 0.005075 0.043235 -0.006376 0.000900 0.001901 0.011192 0.012900 -0.010924 0.004590 0.006334 1.851946 2.286127 -0.355806 0.011716 1.826193 0.028246 1.443516 -0.000001 61 H 3.826633 11.252965 8.826939 0.136212 1.091242 0.84686150E+01 0.85444319E+02 1.841459 1.767584 -1.241679 2.287905 0.994310 3.812900 11.295484 0.438789 1.383500 -0.686176 -0.010092 0.006747 -0.005710 0.013416 -0.002647 0.000826 -0.004652 0.007927 0.003175 -0.007474 0.001742 0.005732 1.880739 2.304419 -0.440026 -0.054116 1.852931 0.045356 1.484866 -0.000002 62 H 5.324148 11.172072 9.284222 0.156777 1.237732 0.96601994E+01 0.99743531E+02 1.953674 1.853273 -1.138614 2.350745 0.996855 3.556350 10.321302 0.444922 1.333288 -0.699383 0.015926 0.003497 0.003457 0.016668 0.002597 0.003204 -0.003346 0.013139 -0.006425 -0.008515 -0.000263 0.008778 2.010826 2.249483 0.505341 0.425327 1.932036 0.341581 1.850960 -0.000006 63 H 4.461085 9.866234 9.190302 0.155133 1.141365 0.86266979E+01 0.86174259E+02 1.817596 1.726765 -0.923398 2.449554 0.998994 3.372303 9.477166 0.473064 1.296143 -0.707723 0.002126 -0.013499 0.000736 0.013685 -0.000639 -0.001376 0.001197 0.001987 0.011616 -0.003214 -0.001259 0.004474 1.846526 1.548605 0.227298 -0.077938 2.410371 -0.336402 1.580603 -0.000006 64 H 3.916820 8.881300 6.973174 0.156874 0.914497 0.66195346E+01 0.63054913E+02 1.660878 1.581266 -1.153277 2.341092 0.996599 3.618454 10.554906 0.453943 1.416490 -0.679376 0.004532 -0.012054 0.008839 0.015619 0.005547 0.002308 0.002539 -0.006856 0.004416 -0.007333 -0.000282 0.007614 1.714903 1.451178 0.245360 -0.073546 2.266237 -0.291475 1.427294 -0.000000 65 H 4.423332 9.569331 5.658294 0.152779 0.844532 0.62208157E+01 0.57576897E+02 1.505373 1.480988 -0.733377 2.543325 0.999753 3.249570 8.948379 0.500516 1.322169 -0.700386 0.011751 -0.002789 -0.010503 0.016006 0.002176 -0.003523 0.003097 0.006669 0.005277 -0.006840 0.001166 0.005675 1.514422 1.377866 -0.035703 -0.242520 1.338461 0.148683 1.826940 0.000000 66 H 3.238324 10.200472 6.468162 0.138413 0.909654 0.69164694E+01 0.66254955E+02 1.620372 1.590897 -1.020109 2.394017 0.997212 3.595127 10.334337 0.465952 1.372242 -0.688459 -0.007697 0.010581 0.004038 0.013693 -0.004075 0.002318 0.005401 -0.000027 -0.013085 -0.008916 0.002048 0.006868 1.640518 1.961347 -0.277925 0.063124 1.617230 -0.026064 1.342979 -0.000001 67 H 6.966696 8.642177 1.225579 0.264145 0.595050 0.41275265E+01 0.35587300E+02 1.338517 1.325032 -1.308950 2.328847 0.996698 3.187612 9.394618 0.445356 1.595122 -0.647466 -0.024520 0.014241 0.014957 0.032059 0.000719 -0.003205 0.007588 -0.007406 -0.031416 -0.013782 0.002215 0.011567 1.365326 1.550188 -0.111820 -0.010130 1.271893 0.056138 1.273896 -0.000002 68 H 4.924916 6.615417 4.649809 0.097105 1.093802 0.75880229E+01 0.74365357E+02 1.820561 1.656732 -1.227660 2.291849 0.995051 3.790018 11.006880 0.460741 1.356460 -0.690696 -0.041899 0.012893 0.014574 0.046197 -0.011684 -0.001825 -0.000801 0.009702 -0.010075 -0.011328 -0.003068 0.014396 1.926132 2.478752 -0.178565 -0.563459 1.496482 -0.027840 1.803163 0.000000 69 H 8.291179 4.714885 4.982378 0.091890 1.220160 0.86135417E+01 0.86211212E+02 1.889950 1.715986 -1.016192 2.384598 0.997785 3.656621 10.365039 0.477361 1.281967 -0.708015 0.029499 -0.025515 0.020364 0.043999 -0.011523 -0.003103 -0.005198 0.006647 -0.006412 -0.013986 0.000894 0.013092 2.014423 2.072193 -0.376548 0.443611 1.885314 -0.575509 2.085762 -0.000002 70 H 8.866904 5.269577 2.802203 0.135765 1.110606 0.82967951E+01 0.81465555E+02 1.725291 1.653480 -0.863392 2.483340 0.999506 3.250056 8.837686 0.504805 1.235717 -0.721577 0.029904 -0.010166 -0.012703 0.034043 -0.010416 -0.004608 -0.003843 0.009130 0.014055 -0.015367 0.005520 0.009848 1.730594 2.071836 -0.228335 -0.210730 1.467599 -0.017273 1.652347 -0.000006 71 H 5.382140 7.191444 2.518903 0.127423 1.022915 0.74116632E+01 0.72926826E+02 1.800799 1.684915 -1.498544 2.173156 0.992118 3.937756 11.833858 0.433374 1.436388 -0.674198 -0.021586 0.017038 -0.018492 0.033139 -0.008880 -0.004883 -0.004525 0.001703 0.020604 -0.014423 0.005404 0.009019 1.876164 1.992169 -0.322085 0.350541 1.670473 -0.405717 1.965849 -0.000000 72 H 8.347807 6.314959 0.739043 0.113405 1.157727 0.91905839E+01 0.93068861E+02 1.816816 1.767394 -0.864392 2.470029 0.997762 3.486534 9.795326 0.474559 1.274544 -0.712253 0.028785 -0.014068 -0.006395 0.032671 -0.001378 -0.004042 0.001225 -0.005302 -0.034037 -0.012439 0.003523 0.008915 1.845334 2.043852 -0.230603 -0.316403 1.590678 0.086383 1.901473 -0.000004 73 H 6.825124 6.486522 0.414172 0.129754 1.160126 0.88493621E+01 0.88611845E+02 1.815196 1.731395 -0.774866 2.521159 0.999110 3.344315 9.288897 0.481521 1.270315 -0.714116 -0.031115 -0.011146 -0.020425 0.038853 0.005566 0.008872 0.007618 -0.002500 -0.017773 -0.012607 -0.002438 0.015045 1.878167 1.977028 0.137577 0.490445 1.481594 0.111083 2.175880 -0.000005 74 H 9.110198 8.019038 2.360317 0.087652 1.043188 0.84329730E+01 0.84890526E+02 1.765237 1.745016 -1.249621 2.270324 0.993001 4.010060 11.818400 0.449343 1.354096 -0.690721 0.007647 -0.023386 0.025540 0.035463 -0.000651 0.009287 0.002746 -0.003258 0.006019 -0.010334 0.000719 0.009615 1.796543 1.639161 -0.019546 0.100430 1.847182 -0.351709 1.903285 -0.000001 75 H 9.392293 10.248474 3.022376 0.068266 1.098984 0.86644587E+01 0.87499383E+02 1.802201 1.749227 -1.121609 2.320693 0.993238 3.999383 11.668459 0.457995 1.324287 -0.697067 0.032050 0.018639 0.021153 0.042686 0.003390 0.005717 -0.005900 0.004135 -0.009948 -0.010916 0.003996 0.006920 1.851947 2.286148 0.188086 0.302458 1.514629 0.151665 1.755065 -0.000001 76 H 7.322198 10.907171 1.237896 0.139374 1.083410 0.83960150E+01 0.84562913E+02 1.835811 1.762554 -1.252876 2.284810 0.994443 3.799545 11.260474 0.438285 1.387532 -0.685408 -0.009399 -0.008265 -0.002569 0.012777 0.002386 0.001449 0.000174 -0.001132 -0.021543 -0.007385 0.001260 0.006125 1.874801 2.296580 0.172186 0.405858 1.533274 0.135896 1.794549 -0.000002 77 H 8.819713 11.343636 1.079310 0.155044 1.240731 0.96891245E+01 0.10009057E+03 1.954488 1.854199 -1.139615 2.349675 0.996897 3.561813 10.330746 0.445593 1.330637 -0.699916 0.016430 0.000575 -0.005672 0.017391 0.001947 -0.003482 0.000022 0.007784 -0.022022 -0.008140 -0.000598 0.008737 2.011555 2.249912 0.115665 -0.650143 1.576253 -0.135774 2.208501 -0.000006 78 H 7.956650 11.915218 2.257159 0.156408 1.137322 0.85891360E+01 0.85700476E+02 1.812693 1.722519 -0.918539 2.451870 0.999059 3.366087 9.452453 0.473874 1.295417 -0.707863 0.002913 0.006799 0.011091 0.013331 -0.000949 0.001169 -0.003434 -0.002526 -0.000743 -0.003029 -0.001456 0.004485 1.841385 1.545044 -0.180432 -0.157303 2.072965 0.524885 1.906147 -0.000006 79 H 7.412385 10.487596 4.218701 0.155813 0.915540 0.66310601E+01 0.63212256E+02 1.664342 1.584412 -1.155088 2.340250 0.996502 3.625766 10.591201 0.452588 1.419660 -0.678781 0.003222 0.014166 0.006310 0.015839 -0.000092 -0.005606 -0.000647 -0.003319 0.013045 -0.006706 -0.000529 0.007235 1.718603 1.454242 -0.187020 -0.176509 1.893222 0.510588 1.808344 -0.000000 80 H 7.918897 9.004861 4.280288 0.153430 0.843879 0.62097711E+01 0.57411101E+02 1.500311 1.476205 -0.727220 2.545100 0.999791 3.240526 8.899260 0.503428 1.315979 -0.701673 0.012140 -0.007393 0.006938 0.015817 -0.004170 0.000552 -0.004312 0.004916 -0.000428 -0.006765 0.000549 0.006215 1.509243 1.373429 -0.191125 0.151174 1.570811 -0.284182 1.583490 0.000000 81 H 6.733889 9.390657 3.328771 0.137864 0.908622 0.69005523E+01 0.66018407E+02 1.614632 1.585459 -1.004080 2.400782 0.997434 3.583826 10.271896 0.468670 1.366021 -0.689721 -0.007309 -0.000921 -0.010695 0.012987 0.005000 0.002887 0.000425 0.010270 0.015089 -0.009716 0.002019 0.007697 1.634599 1.953420 0.192685 0.207923 1.429549 0.131159 1.520826 -0.000001 82 H -0.024434 5.629594 7.299584 0.260657 0.601476 0.41862075E+01 0.36223248E+02 1.348137 1.334344 -1.314115 2.323928 0.996539 3.212910 9.488267 0.443806 1.594947 -0.647441 -0.025235 0.005708 -0.020837 0.033220 -0.003282 0.001123 0.004539 0.013696 0.032927 -0.013958 0.002105 0.011853 1.375325 1.562421 0.047796 0.103041 1.233238 -0.029302 1.330316 -0.000002 83 H 8.420586 9.608444 7.342695 0.098421 1.091852 0.75702381E+01 0.74125899E+02 1.816179 1.653071 -1.214360 2.297567 0.995220 3.781401 10.966565 0.462105 1.353645 -0.691256 -0.041082 0.005131 -0.018661 0.045412 0.003723 0.011236 0.000271 0.009495 -0.012127 -0.011475 -0.002993 0.014468 1.921315 2.472068 -0.397089 0.434761 1.746231 -0.118393 1.545645 0.000000 84 H 1.300049 10.846724 8.822320 0.089652 1.235465 0.87418515E+01 0.87860554E+02 1.909593 1.731610 -1.045016 2.371865 0.997538 3.680272 10.469805 0.473792 1.286258 -0.707093 0.030271 0.030863 0.012499 0.045001 0.002794 0.012120 0.002539 0.001923 -0.020519 -0.014609 0.001215 0.013395 2.036835 2.095514 0.583728 0.106561 2.565947 0.204593 1.449045 -0.000002 85 H 1.875774 8.681290 9.432030 0.133445 1.120244 0.83865645E+01 0.82561363E+02 1.734337 1.661695 -0.871274 2.478467 0.999451 3.265108 8.887536 0.503922 1.234668 -0.721795 0.030818 -0.005485 0.015421 0.034895 0.001245 0.011367 -0.003351 -0.003959 -0.024387 -0.016036 0.006403 0.009633 1.739700 2.084067 -0.068902 0.305813 1.629092 -0.071927 1.505942 -0.000006 86 H 8.877810 7.475012 7.909295 0.126833 1.027309 0.74453441E+01 0.73278579E+02 1.799018 1.683341 -1.485907 2.177544 0.992331 3.936915 11.799943 0.436037 1.427219 -0.675857 -0.021176 -0.024135 -0.005816 0.032631 0.000586 0.010332 -0.002950 -0.011039 -0.017423 -0.014961 0.005562 0.009399 1.874260 1.990165 0.463771 0.103514 2.240853 0.074853 1.391762 -0.000000 87 H 1.356677 6.371850 9.558283 0.114572 1.156064 0.91742666E+01 0.92871370E+02 1.815793 1.766392 -0.865371 2.469426 0.997741 3.483433 9.788016 0.474419 1.275363 -0.712069 0.028072 0.001904 0.015592 0.032168 -0.002669 0.003326 0.007705 0.010124 0.011771 -0.012017 0.003473 0.008544 1.844253 2.042853 -0.158407 0.357774 1.747749 -0.177543 1.742156 -0.000004 88 H 10.320794 6.004722 9.572140 0.128972 1.163182 0.88763749E+01 0.88925655E+02 1.816013 1.732105 -0.765501 2.524585 0.999249 3.348412 9.294200 0.482359 1.267489 -0.714710 -0.031968 -0.012897 0.019698 0.039702 0.004518 -0.009493 0.001035 0.011834 0.026522 -0.012820 -0.002642 0.015463 1.879059 1.977829 0.356382 -0.364823 1.907117 -0.356577 1.752230 -0.000005 89 H 2.119068 6.923876 7.271870 0.084962 1.050715 0.85053648E+01 0.85768117E+02 1.770484 1.749749 -1.240090 2.272439 0.993114 4.022915 11.851100 0.449970 1.349864 -0.691538 0.007717 0.034754 0.007159 0.036313 0.008515 -0.003185 -0.001802 -0.002026 0.010659 -0.010457 0.001437 0.009020 1.802035 1.643149 0.097865 -0.033266 2.202791 0.152992 1.560165 -0.000001 90 H 2.401163 6.382517 5.010092 0.070035 1.094539 0.86229619E+01 0.86997437E+02 1.799337 1.746652 -1.135752 2.316487 0.993188 3.992559 11.652438 0.457582 1.326745 -0.696571 0.031853 0.008316 -0.026791 0.042444 0.002889 -0.005818 0.004513 0.000998 -0.018660 -0.010998 0.004444 0.006555 1.848877 2.281894 0.167258 -0.313166 1.561376 -0.179304 1.703362 -0.000001 91 H 0.331068 4.507764 5.331884 0.139852 1.082527 0.83883766E+01 0.84470683E+02 1.835072 1.761947 -1.252021 2.285295 0.994359 3.798909 11.259278 0.438267 1.387839 -0.685338 -0.008730 0.002717 0.008617 0.012563 0.000686 -0.002525 0.004967 0.008310 0.003421 -0.007866 0.002105 0.005762 1.873985 2.294587 0.265325 -0.351855 1.611231 -0.181033 1.716137 -0.000002 92 H 1.828583 4.152192 5.033187 0.155515 1.234818 0.96319979E+01 0.99360309E+02 1.949060 1.849371 -1.134394 2.352742 0.996947 3.553946 10.302988 0.445909 1.331567 -0.699745 0.016160 -0.004846 0.001914 0.016979 -0.004145 0.000494 0.002889 0.013128 -0.006338 -0.008121 -0.000709 0.008830 2.005816 2.243070 -0.618090 0.224010 2.161565 -0.205067 1.612812 -0.000006 93 H 0.965520 4.886448 3.949258 0.155959 1.138327 0.86007213E+01 0.85865640E+02 1.815896 1.725413 -0.933520 2.445557 0.998945 3.368132 9.468361 0.472650 1.298023 -0.707338 0.002879 0.006081 -0.011629 0.013435 0.001480 0.000570 0.002401 -0.003787 -0.007025 -0.003254 -0.001208 0.004462 1.844692 1.547546 -0.045998 0.235358 1.495683 -0.190462 2.490849 -0.000006 94 H 0.421255 7.299004 4.204844 0.158822 0.908211 0.65638782E+01 0.62401265E+02 1.654436 1.575647 -1.150839 2.343681 0.996591 3.603639 10.505899 0.454239 1.418366 -0.679060 0.003251 -0.001806 -0.013887 0.014377 -0.004699 0.002759 -0.001853 -0.008205 0.001015 -0.006870 -0.000394 0.007263 1.707951 1.446198 -0.058580 0.247682 1.379951 -0.215977 2.297704 -0.000000 95 H 0.927767 8.093708 5.458137 0.153107 0.848212 0.62497110E+01 0.57860662E+02 1.503556 1.479346 -0.686144 2.562213 0.999970 3.249184 8.922998 0.503816 1.313139 -0.702202 0.012091 0.010064 0.003232 0.016060 0.002047 0.003899 0.001124 -0.000156 -0.016629 -0.007105 0.001134 0.005971 1.512534 1.376271 0.227116 0.090013 1.830946 0.136617 1.330386 0.000000 96 H 10.229559 7.076772 5.599787 0.136349 0.911128 0.69221811E+01 0.66249614E+02 1.614710 1.585610 -0.984604 2.407863 0.997478 3.585884 10.265727 0.469877 1.362013 -0.690515 -0.008179 -0.008880 0.007688 0.014313 0.000101 -0.005357 -0.005690 0.000585 -0.012304 -0.009400 0.001959 0.007441 1.634647 1.953516 0.083784 -0.270340 1.384717 -0.105135 1.565708 -0.000001 97 C 7.485478 -2.006315 12.032536 0.099457 28.509358 0.33286176E+03 0.73775033E+04 8.357221 6.242686 -0.016626 2.017989 0.999181 26.151105 74.880143 0.629434 0.439046 -1.042056 0.039345 -0.005514 0.037061 0.054332 0.015558 -0.006259 -0.038784 0.008206 0.004162 -0.041830 -0.001251 0.043081 10.016335 9.761555 -2.171585 0.325911 8.284199 4.743529 12.003251 0.000000 98 C 9.459094 -2.384999 13.097989 0.094412 26.564420 0.32532990E+03 0.71368108E+04 7.829256 6.072466 0.244115 2.096761 0.999770 25.865584 72.593469 0.656884 0.425047 -1.055333 -0.032165 0.010572 -0.030727 0.045723 0.020835 0.004158 -0.024851 0.016630 -0.010350 -0.037152 0.008002 0.029150 9.086545 8.895313 -1.382368 0.897753 7.329709 4.064585 11.034612 -0.000002 99 C 9.806207 -3.371711 12.164948 -0.206182 31.800850 0.42373661E+03 0.98756906E+04 8.623532 6.799220 0.377704 2.096415 0.999608 29.285505 83.200994 0.642364 0.409123 -1.071365 0.006655 0.015950 0.013944 0.022206 -0.011964 -0.002531 -0.002116 0.007315 -0.042517 -0.015237 -0.004377 0.019615 9.931880 8.652105 -1.055621 1.268920 8.364538 4.940576 12.778998 -0.000012 100 C 8.930559 -3.650836 11.148764 0.164043 30.004286 0.36796186E+03 0.82631096E+04 8.556189 6.484789 0.060123 2.052511 0.999304 24.906393 69.037271 0.636422 0.428568 -1.060970 0.001512 -0.017906 -0.026101 0.031689 0.006641 -0.014345 0.002628 -0.044617 0.005358 -0.030707 0.008306 0.022401 10.521963 8.807131 -2.155429 -0.311287 9.297372 5.888052 13.461386 -0.000005 101 C 7.747648 -2.941469 11.102574 -0.178581 33.849717 0.44658441E+03 0.10644373E+05 9.304809 7.200782 -0.186686 1.925334 0.997640 29.950716 88.707915 0.590204 0.435399 -1.045047 -0.003250 -0.003038 0.003467 0.005640 0.014194 -0.008149 -0.007761 -0.014469 0.030642 -0.021339 -0.000156 0.021495 10.946207 10.671461 -2.608825 -0.383009 9.659674 5.466337 12.507488 -0.000005 102 C 9.279769 -4.626881 10.055597 -0.138363 26.134893 0.38410972E+03 0.88261452E+04 7.821777 6.572547 -0.240112 1.929549 0.997274 28.724122 83.822063 0.632043 0.421739 -1.052290 0.002294 0.073793 -0.068509 0.100718 0.003755 -0.004540 -0.058925 0.018932 0.083450 -0.062030 -0.004915 0.066945 9.045621 6.844183 -0.353436 -1.447976 9.467856 3.114524 10.824825 -0.000008 103 C 1.350700 -3.701505 8.034008 0.607566 23.359133 0.24300502E+03 0.50230378E+04 7.658822 5.622196 -0.043241 2.051683 0.999444 22.359224 63.653228 0.607473 0.487784 -1.005991 0.053596 -0.022265 -0.032954 0.066740 -0.015691 0.030509 -0.057493 -0.017063 0.186053 -0.051589 -0.047988 0.099577 9.530636 12.717827 0.765272 -1.586416 10.270353 2.725456 5.603728 -0.000001 104 C 0.130036 -3.012584 8.697607 -0.078934 28.521606 0.43897016E+03 0.10395870E+05 8.445366 7.190880 -0.373949 1.897819 0.996288 28.450647 83.413294 0.585491 0.441734 -1.043497 -0.100060 -0.016612 -0.012571 0.102206 0.060682 0.022362 -0.009408 0.002841 -0.054538 -0.062943 -0.007890 0.070833 9.800675 11.417001 -0.638672 -1.916899 10.584514 0.448954 7.400510 -0.000002 105 C 10.301184 -1.654299 8.047865 0.106840 23.337110 0.38294638E+03 0.87891736E+04 7.457756 6.778886 -0.392233 1.909631 0.998519 26.391000 76.866751 0.593043 0.449997 -1.035786 -0.075553 -0.000109 -0.018253 0.077727 -0.011537 -0.000566 -0.000234 -0.029185 0.057096 -0.028126 0.009086 0.019040 8.061483 7.667286 -1.470203 -0.330511 9.428022 0.783127 7.089142 0.000000 106 C 9.871225 -1.835640 6.600573 -0.506301 25.131022 0.43267538E+03 0.10238518E+05 7.290702 6.706433 0.027515 1.964630 0.997250 32.996197 97.590545 0.664017 0.389809 -1.073621 0.023934 0.017438 0.074390 0.080068 0.010293 -0.000714 0.001010 0.027070 0.093164 -0.032554 0.001473 0.031081 7.490410 7.305842 -0.445198 0.305478 7.885415 0.437755 7.279973 -0.000010 107 C 9.311230 -0.833816 8.859272 -0.505411 27.437751 0.47810128E+03 0.11530238E+05 7.725484 7.074628 0.159100 2.004771 0.997866 32.698434 95.744258 0.646948 0.392571 -1.078153 0.058189 -0.033593 -0.048453 0.082838 -0.011410 -0.011117 0.035781 0.005232 0.019664 -0.036065 -0.006413 0.042478 8.291592 8.163903 -1.699781 -0.834663 9.711486 1.018565 6.999387 0.000000 108 C 0.494243 2.534339 11.117971 0.102837 28.412381 0.33150306E+03 0.73395196E+04 8.337864 6.230313 -0.019987 2.017755 0.999181 26.097872 74.675703 0.630032 0.439100 -1.042076 0.036968 0.033150 -0.014017 0.051595 -0.012505 -0.009734 0.019163 -0.027660 -0.109453 -0.042367 -0.000303 0.042671 9.989749 9.744165 1.366817 1.716144 6.945981 -3.963934 13.279101 0.000000 109 C 2.467859 3.646391 10.913194 0.090457 26.673849 0.32701908E+03 0.71846096E+04 7.860120 6.097415 0.237648 2.094006 0.999753 25.927170 72.868781 0.653923 0.426334 -1.054324 -0.032045 -0.030964 0.006515 0.045034 -0.009160 -0.021003 0.011991 -0.006723 -0.080362 -0.037307 0.005447 0.031860 9.122423 8.928021 1.466102 0.763423 6.609549 -3.649965 11.829699 -0.000002 110 C 2.814972 3.331710 12.234233 -0.209897 31.886155 0.42522238E+03 0.99193074E+04 8.637312 6.809915 0.385875 2.098017 0.999640 29.338118 83.396867 0.642011 0.408977 -1.071427 0.007555 0.005095 -0.023049 0.024784 0.002600 0.010831 0.008293 0.018429 -0.002530 -0.014703 -0.003426 0.018129 9.947382 8.665437 1.627755 0.281727 7.406676 -4.388266 13.770033 -0.000012 111 C 1.939324 2.591231 12.984053 0.167512 29.929125 0.36686517E+03 0.82328903E+04 8.546257 6.478535 0.051336 2.050405 0.999295 24.865071 68.914486 0.636183 0.429021 -1.060619 0.001412 -0.013052 0.026522 0.029593 -0.014629 -0.000491 0.005987 -0.027079 0.056262 -0.029391 0.007670 0.021721 10.508260 8.794873 0.807750 2.018672 7.309965 -4.738075 15.419943 -0.000005 112 C 0.756413 2.196546 12.392819 -0.183139 33.987455 0.44916554E+03 0.10719396E+05 9.321395 7.215973 -0.179933 1.926375 0.997843 30.029270 88.944199 0.590374 0.434725 -1.045640 -0.002449 0.004242 0.000731 0.004952 -0.015432 -0.008621 0.001608 -0.028985 -0.009005 -0.022464 -0.001152 0.023617 10.963720 10.691599 0.972389 2.461061 7.070779 -3.968942 15.128782 -0.000005 113 C 2.288534 2.132543 14.375917 -0.136089 26.031701 0.38218865E+03 0.87694003E+04 7.789896 6.546047 -0.226253 1.934308 0.997252 28.659718 83.524272 0.634896 0.420447 -1.053289 0.000431 -0.095235 -0.028512 0.099412 -0.005859 -0.002169 0.008116 -0.068998 -0.178447 -0.060070 -0.005212 0.065282 9.005611 6.826878 -1.069496 1.018487 7.749941 -2.123315 12.440013 -0.000008 114 C 4.846265 -0.080893 14.585312 0.602271 23.433495 0.24390340E+03 0.50460953E+04 7.671411 5.630078 -0.041858 2.051412 0.999523 22.409800 63.818746 0.607472 0.487351 -1.006247 0.051753 -0.017386 0.036356 0.065593 0.033559 -0.001005 -0.008782 -0.133658 -0.158799 -0.053636 -0.048110 0.101746 9.547576 12.745153 -1.761198 0.128149 4.416843 0.659900 11.480733 -0.000001 115 C 3.625601 0.149340 13.656890 -0.078943 28.531077 0.43910352E+03 0.10401547E+05 8.453249 7.196457 -0.375960 1.897170 0.996259 28.467670 83.518619 0.584619 0.442285 -1.042998 -0.100329 -0.004158 0.021497 0.102690 -0.012235 -0.064256 0.016204 0.016854 -0.015791 -0.062185 -0.010532 0.072718 9.810772 11.427085 -1.343086 1.514168 7.815301 1.157868 10.189928 -0.000002 116 C 3.309949 -1.092495 12.805451 0.109506 23.269662 0.38154144E+03 0.87507070E+04 7.452264 6.773330 -0.406912 1.905786 0.998499 26.349208 76.769945 0.592258 0.450914 -1.035044 -0.076714 -0.016265 0.010786 0.079158 0.005039 0.010992 -0.008429 -0.040024 0.023508 -0.028592 0.007178 0.021414 8.055853 7.661378 0.448828 1.437398 6.989937 0.623074 9.516245 0.000000 117 C 2.879990 -2.255215 13.686144 -0.510845 25.183765 0.43401072E+03 0.10277171E+05 7.299391 6.716261 0.026913 1.964176 0.997177 33.036920 97.717798 0.663662 0.389750 -1.073752 0.028464 0.052478 -0.051362 0.078754 -0.004743 -0.004992 -0.028737 -0.017054 -0.040307 -0.032685 -0.000394 0.033079 7.498534 7.313048 0.488952 0.234492 7.059451 0.040615 8.123101 -0.000010 118 C 2.319995 -0.800037 11.689189 -0.504837 27.418519 0.47765523E+03 0.11517521E+05 7.728539 7.077488 0.154885 2.003746 0.997965 32.675004 95.687291 0.645932 0.393256 -1.077615 0.056847 -0.025129 0.053237 0.081836 -0.006943 0.014608 -0.022122 0.025784 0.086619 -0.035097 -0.007323 0.042419 8.295434 8.165694 0.128484 1.895438 6.798137 0.669453 9.922471 0.000001 119 C 3.989913 -0.528024 7.642931 0.101540 28.409436 0.33138062E+03 0.73361399E+04 8.338091 6.229954 -0.016766 2.019118 0.999155 26.093248 74.659366 0.629929 0.439212 -1.042008 0.037314 -0.028139 -0.022316 0.051790 -0.000646 0.017239 0.019162 0.037098 0.089995 -0.039575 -0.002777 0.042352 9.991231 9.741878 0.802987 -2.040215 15.135351 -0.760579 5.096463 0.000000 120 C 5.963529 -1.261392 6.782255 0.096729 26.482999 0.32402636E+03 0.71001636E+04 7.808761 6.056724 0.250228 2.099199 0.999809 25.818496 72.389617 0.658403 0.424548 -1.055781 -0.032672 0.020822 0.025153 0.046192 -0.014983 0.018317 0.013884 0.033672 0.042635 -0.037423 0.006994 0.030429 9.061863 8.872911 -0.090102 -1.641908 13.588168 -0.426620 4.724510 -0.000002 121 C 6.310642 0.040002 6.394257 -0.206701 31.785990 0.42350525E+03 0.98691708E+04 8.619786 6.796436 0.377084 2.096166 0.999656 29.281780 83.191713 0.642613 0.409011 -1.071414 0.007726 -0.018622 0.005447 0.020884 0.007542 -0.009113 -0.006935 0.023617 0.002375 -0.015739 -0.004053 0.019792 9.926330 8.653064 -0.571581 -1.549780 15.938212 -0.559891 5.187714 -0.000012 122 C 5.434994 1.059605 6.660621 0.163757 30.015894 0.36822032E+03 0.82701424E+04 8.557199 6.486621 0.056927 2.051557 0.999262 24.915572 69.061767 0.636415 0.428510 -1.061035 0.000259 0.029220 -0.001359 0.029253 0.006650 0.013462 -0.007649 -0.028917 0.039210 -0.027866 0.007707 0.020158 10.521906 8.806855 1.343321 -1.711370 17.518596 -1.143600 5.240267 -0.000005 123 C 4.252083 0.744923 7.298045 -0.182520 33.958042 0.44847345E+03 0.10700218E+05 9.324172 7.217416 -0.184144 1.925379 0.997793 30.010879 88.918412 0.589376 0.435570 -1.044990 -0.003098 -0.000886 -0.003925 0.005078 -0.000003 0.019119 0.007678 -0.012949 0.035327 -0.023498 -0.000751 0.024249 10.968064 10.693560 1.647054 -2.072736 16.560779 -1.505906 5.649854 -0.000005 124 C 5.784204 2.494338 6.361924 -0.134162 25.985228 0.38139290E+03 0.87463295E+04 7.780074 6.538861 -0.215229 1.937896 0.997191 28.628592 83.402724 0.635316 0.420400 -1.053349 -0.000555 0.022901 0.098327 0.100960 0.001834 0.008178 0.050589 0.029361 0.122844 -0.060480 -0.006627 0.067107 8.993000 6.817940 1.411316 0.415103 13.085083 -0.968244 7.075978 -0.000008 125 C 8.341935 3.782397 8.174118 0.599674 23.517053 0.24493155E+03 0.50721094E+04 7.685557 5.639894 -0.038497 2.051538 0.999446 22.451687 63.943696 0.607343 0.486999 -1.006546 0.052215 0.038407 -0.003769 0.064929 -0.019608 -0.030396 0.067295 -0.033520 0.144980 -0.052505 -0.049917 0.102422 9.565491 12.769701 0.994265 1.464645 9.161319 -3.395841 6.765454 -0.000001 126 C 7.121271 2.863244 8.438942 -0.070700 28.307615 0.43489059E+03 0.10272380E+05 8.395087 7.150421 -0.367017 1.901607 0.996261 28.287677 82.751817 0.588167 0.440874 -1.044296 -0.100007 0.019089 -0.007876 0.102117 -0.049865 0.042995 -0.006600 0.031061 0.024562 -0.063313 -0.009132 0.072445 9.738438 11.338410 1.960365 0.400916 8.538254 -1.586265 9.338649 -0.000002 127 C 6.805619 2.746794 9.940122 0.106112 23.353263 0.38332217E+03 0.87993096E+04 7.459694 6.780895 -0.390338 1.910057 0.998520 26.393947 76.863491 0.593171 0.449823 -1.035963 -0.078476 0.015281 0.008846 0.080438 0.008517 -0.009978 0.008629 -0.042981 0.014369 -0.029423 0.005974 0.023449 8.063139 7.667854 1.021902 -1.108150 8.354062 -1.403570 8.167502 0.000000 128 C 6.375660 4.090856 10.506721 -0.511036 25.210038 0.43466245E+03 0.10296682E+05 7.305612 6.722126 0.027886 1.963988 0.997300 33.057953 97.806084 0.663237 0.389845 -1.073663 0.027150 -0.070256 -0.019297 0.077752 -0.000964 0.007175 0.025932 -0.021671 -0.047041 -0.031240 -0.001548 0.032788 7.504861 7.315749 -0.043529 -0.540862 7.829039 -0.480632 7.369795 -0.000010 129 C 5.815665 1.633853 10.244977 -0.506600 27.434501 0.47812686E+03 0.11532132E+05 7.734848 7.085277 0.144097 2.000711 0.997946 32.692592 95.762906 0.644967 0.393733 -1.077252 0.055458 0.058492 -0.006242 0.080845 0.013898 0.000632 -0.012286 -0.033707 -0.107206 -0.038053 -0.003341 0.041394 8.300941 8.172823 1.577515 -1.056544 8.573460 -1.686702 8.156539 0.000001 130 C 2.242078 10.895615 3.364183 0.099457 28.509359 0.33286178E+03 0.73775038E+04 8.357222 6.242686 -0.016627 2.017989 0.999181 26.151106 74.880148 0.629434 0.439046 -1.042056 0.039345 0.005514 -0.037061 0.054332 -0.015558 0.006259 -0.038784 0.008206 0.004162 -0.041830 -0.001251 0.043081 10.016336 9.761555 2.171585 -0.325911 8.284200 4.743529 12.003252 0.000000 131 C 4.215694 11.274299 2.298730 0.094412 26.564415 0.32532983E+03 0.71368086E+04 7.829254 6.072465 0.244115 2.096761 0.999770 25.865581 72.593454 0.656884 0.425047 -1.055334 -0.032165 -0.010572 0.030727 0.045723 -0.020835 -0.004158 -0.024851 0.016630 -0.010350 -0.037152 0.008002 0.029150 9.086543 8.895311 1.382367 -0.897754 7.329707 4.064584 11.034610 -0.000002 132 C 4.562807 12.261011 3.231771 -0.206182 31.800845 0.42373655E+03 0.98756885E+04 8.623531 6.799219 0.377704 2.096415 0.999608 29.285502 83.200976 0.642364 0.409123 -1.071365 0.006655 -0.015950 -0.013944 0.022207 0.011964 0.002530 -0.002116 0.007315 -0.042517 -0.015237 -0.004378 0.019615 9.931879 8.652103 1.055620 -1.268920 8.364537 4.940575 12.778996 -0.000012 133 C 3.687159 12.540136 4.247955 0.164043 30.004287 0.36796188E+03 0.82631103E+04 8.556189 6.484789 0.060122 2.052511 0.999304 24.906394 69.037275 0.636422 0.428568 -1.060970 0.001512 0.017906 0.026101 0.031689 -0.006641 0.014345 0.002628 -0.044617 0.005358 -0.030707 0.008306 0.022401 10.521963 8.807131 2.155430 0.311288 9.297373 5.888053 13.461387 -0.000005 134 C 2.504248 11.830769 4.294145 -0.178581 33.849722 0.44658449E+03 0.10644376E+05 9.304810 7.200783 -0.186687 1.925334 0.997640 29.950719 88.707930 0.590204 0.435399 -1.045047 -0.003250 0.003038 -0.003467 0.005640 -0.014194 0.008149 -0.007761 -0.014469 0.030642 -0.021339 -0.000156 0.021495 10.946209 10.671462 2.608826 0.383010 9.659675 5.466338 12.507490 -0.000005 135 C 4.036369 13.516181 5.341122 -0.138363 26.134898 0.38410981E+03 0.88261475E+04 7.821777 6.572547 -0.240112 1.929549 0.997274 28.724125 83.822072 0.632044 0.421739 -1.052290 0.002294 -0.073793 0.068509 0.100718 -0.003755 0.004540 -0.058925 0.018932 0.083450 -0.062030 -0.004915 0.066945 9.045621 6.844183 0.353436 1.447977 9.467857 3.114524 10.824825 -0.000008 136 C 6.594100 12.590805 7.362711 0.607566 23.359132 0.24300500E+03 0.50230374E+04 7.658822 5.622196 -0.043241 2.051683 0.999444 22.359223 63.653225 0.607473 0.487784 -1.005991 0.053596 0.022265 0.032954 0.066740 0.015691 -0.030509 -0.057493 -0.017063 0.186053 -0.051589 -0.047988 0.099577 9.530636 12.717827 -0.765272 1.586416 10.270353 2.725456 5.603728 -0.000001 137 C 5.373436 11.901884 6.699112 -0.078934 28.521607 0.43897019E+03 0.10395871E+05 8.445366 7.190879 -0.373948 1.897819 0.996288 28.450646 83.413286 0.585491 0.441733 -1.043497 -0.100060 0.016612 0.012571 0.102206 -0.060682 -0.022362 -0.009408 0.002841 -0.054538 -0.062943 -0.007890 0.070833 9.800675 11.417000 0.638672 1.916898 10.584514 0.448954 7.400510 -0.000002 138 C 5.057784 10.543599 7.348854 0.106840 23.337108 0.38294635E+03 0.87891728E+04 7.457756 6.778886 -0.392233 1.909631 0.998519 26.390999 76.866749 0.593043 0.449997 -1.035786 -0.075553 0.000109 0.018253 0.077727 0.011537 0.000566 -0.000234 -0.029185 0.057096 -0.028126 0.009086 0.019040 8.061483 7.667286 1.470203 0.330511 9.428021 0.783127 7.089142 0.000000 139 C 4.627825 10.724940 8.796146 -0.506301 25.131023 0.43267541E+03 0.10238519E+05 7.290702 6.706433 0.027515 1.964630 0.997250 32.996197 97.590544 0.664017 0.389809 -1.073621 0.023934 -0.017438 -0.074390 0.080068 -0.010293 0.000714 0.001010 0.027070 0.093163 -0.032554 0.001473 0.031081 7.490410 7.305842 0.445198 -0.305478 7.885415 0.437754 7.279973 -0.000010 140 C 4.067830 9.723116 6.537447 -0.505411 27.437750 0.47810126E+03 0.11530237E+05 7.725484 7.074628 0.159100 2.004771 0.997866 32.698434 95.744257 0.646948 0.392571 -1.078153 0.058189 0.033593 0.048453 0.082838 0.011410 0.011117 0.035781 0.005232 0.019664 -0.036065 -0.006413 0.042478 8.291592 8.163903 1.699781 0.834663 9.711486 1.018565 6.999387 0.000000 141 C 5.737643 6.354961 4.278748 0.102837 28.412381 0.33150306E+03 0.73395195E+04 8.337864 6.230313 -0.019987 2.017755 0.999181 26.097872 74.675701 0.630032 0.439100 -1.042076 0.036968 -0.033150 0.014017 0.051595 0.012505 0.009734 0.019163 -0.027660 -0.109453 -0.042367 -0.000303 0.042671 9.989749 9.744165 -1.366817 -1.716143 6.945980 -3.963934 13.279101 0.000000 142 C 7.711259 5.242909 4.483525 0.090457 26.673848 0.32701906E+03 0.71846092E+04 7.860121 6.097415 0.237648 2.094006 0.999753 25.927169 72.868779 0.653922 0.426334 -1.054324 -0.032045 0.030964 -0.006515 0.045034 0.009160 0.021003 0.011991 -0.006723 -0.080362 -0.037307 0.005447 0.031860 9.122423 8.928021 -1.466102 -0.763423 6.609549 -3.649965 11.829699 -0.000002 143 C 8.058372 5.557590 3.162486 -0.209897 31.886152 0.42522234E+03 0.99193063E+04 8.637311 6.809915 0.385875 2.098017 0.999640 29.338117 83.396860 0.642011 0.408977 -1.071427 0.007555 -0.005095 0.023049 0.024784 -0.002600 -0.010831 0.008293 0.018429 -0.002530 -0.014703 -0.003426 0.018129 9.947381 8.665436 -1.627755 -0.281727 7.406675 -4.388266 13.770032 -0.000012 144 C 7.182724 6.298069 2.412666 0.167512 29.929123 0.36686514E+03 0.82328896E+04 8.546257 6.478535 0.051336 2.050405 0.999295 24.865070 68.914481 0.636183 0.429021 -1.060619 0.001412 0.013052 -0.026522 0.029593 0.014629 0.000491 0.005987 -0.027079 0.056262 -0.029391 0.007670 0.021721 10.508260 8.794872 -0.807750 -2.018672 7.309964 -4.738074 15.419942 -0.000005 145 C 5.999813 6.692754 3.003900 -0.183139 33.987454 0.44916552E+03 0.10719395E+05 9.321395 7.215973 -0.179933 1.926375 0.997843 30.029269 88.944195 0.590374 0.434725 -1.045640 -0.002449 -0.004242 -0.000731 0.004952 0.015432 0.008621 0.001608 -0.028985 -0.009005 -0.022464 -0.001152 0.023617 10.963720 10.691599 -0.972389 -2.461061 7.070779 -3.968942 15.128781 -0.000005 146 C 7.531934 6.756757 1.020802 -0.136089 26.031705 0.38218873E+03 0.87694024E+04 7.789897 6.546047 -0.226253 1.934308 0.997252 28.659721 83.524282 0.634896 0.420447 -1.053289 0.000431 0.095235 0.028512 0.099412 0.005859 0.002169 0.008116 -0.068998 -0.178447 -0.060070 -0.005212 0.065282 9.005612 6.826879 1.069496 -1.018487 7.749942 -2.123316 12.440014 -0.000008 147 C 10.089665 8.970193 0.811407 0.602271 23.433494 0.24390340E+03 0.50460953E+04 7.671410 5.630078 -0.041858 2.051412 0.999523 22.409800 63.818745 0.607472 0.487351 -1.006247 0.051753 0.017386 -0.036356 0.065593 -0.033559 0.001005 -0.008782 -0.133658 -0.158799 -0.053636 -0.048110 0.101746 9.547576 12.745152 1.761198 -0.128149 4.416843 0.659900 11.480733 -0.000001 148 C 8.869001 8.739960 1.739829 -0.078944 28.531079 0.43910355E+03 0.10401547E+05 8.453249 7.196458 -0.375960 1.897169 0.996259 28.467672 83.518628 0.584619 0.442285 -1.042998 -0.100329 0.004158 -0.021497 0.102690 0.012235 0.064256 0.016204 0.016854 -0.015791 -0.062185 -0.010532 0.072718 9.810773 11.427086 1.343086 -1.514168 7.815302 1.157868 10.189929 -0.000002 149 C 8.553349 9.981795 2.591268 0.109506 23.269661 0.38154143E+03 0.87507064E+04 7.452264 6.773330 -0.406912 1.905786 0.998499 26.349207 76.769941 0.592258 0.450914 -1.035044 -0.076714 0.016265 -0.010786 0.079158 -0.005039 -0.010992 -0.008429 -0.040024 0.023508 -0.028592 0.007178 0.021414 8.055853 7.661378 -0.448827 -1.437398 6.989937 0.623074 9.516245 0.000000 150 C 8.123390 11.144515 1.710575 -0.510845 25.183765 0.43401073E+03 0.10277171E+05 7.299391 6.716261 0.026913 1.964176 0.997177 33.036920 97.717800 0.663662 0.389750 -1.073752 0.028464 -0.052478 0.051362 0.078754 0.004743 0.004992 -0.028737 -0.017054 -0.040307 -0.032685 -0.000394 0.033079 7.498534 7.313048 -0.488952 -0.234492 7.059451 0.040615 8.123102 -0.000010 151 C 7.563395 9.689337 3.707530 -0.504837 27.418516 0.47765517E+03 0.11517519E+05 7.728538 7.077488 0.154885 2.003746 0.997965 32.675002 95.687282 0.645932 0.393256 -1.077615 0.056847 0.025129 -0.053237 0.081836 0.006943 -0.014608 -0.022121 0.025784 0.086619 -0.035097 -0.007323 0.042419 8.295433 8.165694 -0.128484 -1.895437 6.798136 0.669453 9.922470 0.000000 152 C 9.233313 9.417324 7.753788 0.101540 28.409436 0.33138061E+03 0.73361397E+04 8.338091 6.229954 -0.016766 2.019118 0.999155 26.093248 74.659364 0.629929 0.439212 -1.042008 0.037314 0.028139 0.022316 0.051790 0.000646 -0.017239 0.019162 0.037098 0.089994 -0.039575 -0.002777 0.042352 9.991230 9.741878 -0.802987 2.040215 15.135350 -0.760579 5.096462 0.000000 153 C 0.720129 10.150692 8.614464 0.096729 26.483001 0.32402638E+03 0.71001643E+04 7.808762 6.056724 0.250228 2.099199 0.999809 25.818497 72.389626 0.658403 0.424548 -1.055781 -0.032672 -0.020822 -0.025153 0.046192 0.014983 -0.018317 0.013884 0.033672 0.042635 -0.037423 0.006994 0.030429 9.061864 8.872912 0.090102 1.641908 13.588170 -0.426620 4.724511 -0.000002 154 C 1.067242 8.849298 9.002462 -0.206701 31.785995 0.42350532E+03 0.98691730E+04 8.619787 6.796436 0.377083 2.096166 0.999656 29.281783 83.191729 0.642613 0.409011 -1.071414 0.007726 0.018622 -0.005447 0.020884 -0.007542 0.009113 -0.006935 0.023617 0.002375 -0.015739 -0.004053 0.019792 9.926331 8.653065 0.571581 1.549780 15.938214 -0.559891 5.187714 -0.000012 155 C 0.191594 7.829695 8.736098 0.163757 30.015894 0.36822031E+03 0.82701423E+04 8.557199 6.486621 0.056926 2.051557 0.999262 24.915572 69.061770 0.636415 0.428510 -1.061035 0.000259 -0.029220 0.001359 0.029253 -0.006650 -0.013462 -0.007649 -0.028917 0.039210 -0.027866 0.007707 0.020159 10.521906 8.806855 -1.343321 1.711370 17.518597 -1.143600 5.240267 -0.000005 156 C 9.495483 8.144377 8.098674 -0.182520 33.958044 0.44847347E+03 0.10700219E+05 9.324173 7.217416 -0.184144 1.925379 0.997793 30.010880 88.918417 0.589376 0.435570 -1.044990 -0.003098 0.000886 0.003925 0.005078 0.000003 -0.019119 0.007678 -0.012949 0.035326 -0.023498 -0.000751 0.024249 10.968065 10.693561 -1.647054 2.072736 16.560780 -1.505906 5.649855 -0.000005 157 C 0.540804 6.394962 9.034795 -0.134162 25.985233 0.38139300E+03 0.87463323E+04 7.780076 6.538862 -0.215229 1.937896 0.997191 28.628595 83.402734 0.635316 0.420400 -1.053349 -0.000555 -0.022901 -0.098327 0.100960 -0.001834 -0.008178 0.050589 0.029361 0.122844 -0.060480 -0.006627 0.067107 8.993002 6.817941 -1.411316 -0.415103 13.085086 -0.968243 7.075979 -0.000008 158 C 3.098535 5.106903 7.222601 0.599674 23.517052 0.24493153E+03 0.50721090E+04 7.685557 5.639894 -0.038497 2.051538 0.999446 22.451686 63.943692 0.607343 0.486999 -1.006546 0.052215 -0.038407 0.003769 0.064929 0.019608 0.030396 0.067295 -0.033520 0.144980 -0.052505 -0.049917 0.102422 9.565491 12.769700 -0.994265 -1.464645 9.161319 -3.395841 6.765454 -0.000001 159 C 1.877871 6.026056 6.957777 -0.070700 28.307614 0.43489058E+03 0.10272379E+05 8.395086 7.150421 -0.367017 1.901607 0.996261 28.287676 82.751811 0.588167 0.440874 -1.044296 -0.100007 -0.019089 0.007876 0.102117 0.049865 -0.042995 -0.006600 0.031061 0.024562 -0.063313 -0.009131 0.072445 9.738437 11.338409 -1.960365 -0.400916 8.538253 -1.586265 9.338649 -0.000002 160 C 1.562219 6.142506 5.456597 0.106112 23.353265 0.38332222E+03 0.87993111E+04 7.459694 6.780895 -0.390338 1.910057 0.998520 26.393948 76.863494 0.593171 0.449823 -1.035963 -0.078476 -0.015281 -0.008846 0.080438 -0.008517 0.009978 0.008629 -0.042981 0.014369 -0.029423 0.005974 0.023449 8.063139 7.667854 -1.021902 1.108151 8.354062 -1.403569 8.167502 -0.000000 161 C 1.132260 4.798444 4.889998 -0.511036 25.210041 0.43466252E+03 0.10296684E+05 7.305612 6.722126 0.027886 1.963988 0.997300 33.057957 97.806100 0.663237 0.389845 -1.073663 0.027150 0.070256 0.019297 0.077752 0.000964 -0.007175 0.025932 -0.021671 -0.047041 -0.031240 -0.001548 0.032788 7.504861 7.315749 0.043529 0.540862 7.829039 -0.480632 7.369796 -0.000010 162 C 0.572265 7.255447 5.151742 -0.506600 27.434497 0.47812676E+03 0.11532128E+05 7.734846 7.085276 0.144097 2.000712 0.997946 32.692588 95.762885 0.644968 0.393733 -1.077252 0.055458 -0.058492 0.006242 0.080845 -0.013898 -0.000632 -0.012286 -0.033707 -0.107206 -0.038053 -0.003341 0.041394 8.300939 8.172822 -1.577515 1.056544 8.573458 -1.686701 8.156538 0.000000 163 Br 9.567213 12.595694 4.935110 -0.512835 210.343891 0.73141750E+04 0.32121417E+06 22.527083 22.013325 1.876066 2.090287 0.999769 104.578318 315.557714 0.561357 0.248449 -1.312807 -0.018405 -0.009109 -0.168965 0.170209 0.045885 0.002279 0.062921 0.030895 0.594695 -0.154843 -0.055988 0.210830 23.436373 21.505777 0.480389 0.000421 19.063829 7.596999 29.739514 0.000003 164 Br 2.575978 6.865384 2.020973 -0.512696 210.491626 0.73214385E+04 0.32161959E+06 22.540647 22.027138 1.876294 2.090288 0.999770 104.595154 315.672181 0.561060 0.248514 -1.312694 -0.018490 -0.141450 0.092047 0.169773 -0.020969 -0.040825 -0.167157 -0.150455 0.053448 -0.155020 -0.056362 0.211382 23.449403 21.518647 -0.238701 -0.417551 20.504441 -8.427490 28.325122 0.000003 165 Br 6.071647 7.206822 8.440635 -0.512473 210.482210 0.73204411E+04 0.32156741E+06 22.541533 22.026831 1.866437 2.088049 0.999785 104.580448 315.632008 0.561013 0.248541 -1.312648 -0.018392 0.150099 0.076079 0.169281 -0.025213 0.038432 0.105523 -0.259381 -0.273102 -0.155707 -0.056680 0.212387 23.451031 21.516811 -0.244097 0.416461 33.672959 0.824950 15.163324 0.000003 166 Br 4.323813 -3.706394 10.461609 -0.512835 210.343879 0.73141745E+04 0.32121414E+06 22.527082 22.013324 1.876066 2.090287 0.999769 104.578317 315.557706 0.561358 0.248449 -1.312807 -0.018405 0.009108 0.168965 0.170209 -0.045885 -0.002278 0.062921 0.030895 0.594695 -0.154843 -0.055988 0.210830 23.436372 21.505776 -0.480389 -0.000421 19.063828 7.596998 29.739512 0.000003 167 Br 7.819378 2.023916 13.375746 -0.512696 210.491658 0.73214400E+04 0.32161967E+06 22.540650 22.027141 1.876294 2.090287 0.999770 104.595156 315.672201 0.561060 0.248514 -1.312694 -0.018490 0.141450 -0.092047 0.169773 0.020969 0.040825 -0.167157 -0.150455 0.053448 -0.155020 -0.056362 0.211382 23.449406 21.518650 0.238702 0.417552 20.504443 -8.427491 28.325126 0.000003 168 Br 0.828247 1.682478 6.956084 -0.512473 210.482208 0.73204410E+04 0.32156741E+06 22.541532 22.026831 1.866437 2.088049 0.999785 104.580449 315.632009 0.561013 0.248541 -1.312648 -0.018392 -0.150099 -0.076079 0.169281 0.025213 -0.038432 0.105523 -0.259381 -0.273102 -0.155707 -0.056680 0.212387 23.451031 21.516810 0.244097 -0.416461 33.672959 0.824950 15.163323 0.000003 169 N 8.349590 -1.691634 13.014847 -0.201646 35.101591 0.48045162E+03 0.11374570E+05 8.945790 7.088555 -0.001211 2.041932 0.998041 26.935501 73.268196 0.659665 0.392190 -1.099895 0.020360 -0.091079 -0.094421 0.132760 0.007085 0.029865 -0.030750 0.081565 -0.060110 -0.062231 0.000335 0.061896 10.449396 11.136961 -1.757278 1.477803 7.763096 3.924242 12.448131 -0.000000 170 N 9.470629 -3.975295 8.714543 -0.330994 31.362745 0.53465933E+03 0.13201839E+05 8.877425 7.883936 -0.697419 1.799309 0.996892 29.893244 87.311363 0.568995 0.435954 -1.054873 0.067649 0.040212 0.122610 0.145693 0.049898 -0.012003 -0.097890 0.043776 0.015572 -0.115767 0.006269 0.109498 9.974777 10.564884 2.205809 -1.410762 9.783161 0.490112 9.576286 -0.000003 171 N 1.358355 3.227705 10.354294 -0.198055 34.982041 0.47860402E+03 0.11318717E+05 8.921884 7.072178 0.012157 2.046699 0.998127 26.882003 73.058219 0.660882 0.391887 -1.100224 0.022113 -0.035884 0.128329 0.135074 0.023002 -0.019834 0.010199 0.051480 -0.159478 -0.060256 -0.002819 0.063074 10.417939 11.106457 2.150675 0.783498 7.854216 -3.973400 12.293145 -0.000000 172 N 2.479394 0.645363 14.482154 -0.332847 31.417591 0.53579256E+03 0.13237881E+05 8.895731 7.899486 -0.701342 1.797638 0.996892 29.927044 87.459475 0.567613 0.436749 -1.054308 0.067511 0.084783 -0.097011 0.145454 -0.035286 -0.037916 0.037902 -0.062556 -0.304693 -0.116308 0.006305 0.110003 9.996785 10.586269 -2.335902 -1.212038 9.223301 -0.154611 10.180785 -0.000003 173 N 4.854025 -1.536071 7.424298 -0.201358 35.157055 0.48140018E+03 0.11402379E+05 8.954131 7.095047 0.013837 2.045961 0.998211 26.959738 73.345670 0.659449 0.392135 -1.099960 0.019926 0.129352 -0.032418 0.134832 -0.030350 -0.008098 0.019180 0.100451 -0.009218 -0.061782 -0.001069 0.062852 10.459449 11.147706 -0.398897 -2.262818 14.690065 0.065592 5.540576 0.000000 174 N 5.975064 3.329932 7.596741 -0.332295 31.407942 0.53573181E+03 0.13237388E+05 8.897019 7.901544 -0.706360 1.795878 0.996942 29.941624 87.535283 0.567209 0.437026 -1.054031 0.062516 -0.125629 -0.023849 0.142337 -0.013137 0.046644 0.060809 0.110356 0.202382 -0.115648 0.008094 0.107553 9.997855 10.588563 0.118890 2.622019 10.077374 -0.339383 9.327630 -0.000003 175 N 3.106190 10.580934 2.381872 -0.201646 35.101594 0.48045166E+03 0.11374571E+05 8.945791 7.088555 -0.001211 2.041932 0.998041 26.935502 73.268200 0.659665 0.392190 -1.099895 0.020360 0.091079 0.094421 0.132760 -0.007085 -0.029865 -0.030750 0.081565 -0.060110 -0.062231 0.000335 0.061896 10.449397 11.136961 1.757277 -1.477804 7.763096 3.924243 12.448132 -0.000000 176 N 4.227229 12.864595 6.682176 -0.330994 31.362742 0.53465926E+03 0.13201837E+05 8.877425 7.883935 -0.697419 1.799309 0.996892 29.893243 87.311360 0.568995 0.435954 -1.054873 0.067649 -0.040212 -0.122610 0.145693 -0.049898 0.012003 -0.097890 0.043776 0.015572 -0.115767 0.006269 0.109498 9.974777 10.564883 -2.205809 1.410762 9.783160 0.490111 9.576286 -0.000003 177 N 6.601755 5.661595 5.042425 -0.198055 34.982039 0.47860398E+03 0.11318716E+05 8.921883 7.072178 0.012158 2.046699 0.998127 26.882002 73.058214 0.660882 0.391887 -1.100224 0.022113 0.035884 -0.128329 0.135074 -0.023002 0.019834 0.010199 0.051480 -0.159478 -0.060256 -0.002819 0.063074 10.417938 11.106456 -2.150675 -0.783498 7.854215 -3.973399 12.293144 -0.000000 178 N 7.722794 8.243937 0.914565 -0.332847 31.417589 0.53579251E+03 0.13237879E+05 8.895731 7.899486 -0.701342 1.797638 0.996892 29.927043 87.459473 0.567613 0.436749 -1.054308 0.067511 -0.084783 0.097011 0.145454 0.035286 0.037916 0.037902 -0.062555 -0.304693 -0.116308 0.006305 0.110003 9.996785 10.586268 2.335902 1.212038 9.223301 -0.154611 10.180785 -0.000003 179 N 10.097425 10.425371 7.972421 -0.201358 35.157053 0.48140015E+03 0.11402378E+05 8.954131 7.095047 0.013838 2.045961 0.998211 26.959737 73.345668 0.659449 0.392135 -1.099960 0.019926 -0.129352 0.032418 0.134832 0.030350 0.008098 0.019180 0.100451 -0.009218 -0.061782 -0.001069 0.062852 10.459449 11.147706 0.398897 2.262818 14.690065 0.065592 5.540576 -0.000000 180 N 0.731664 5.559368 7.799978 -0.332295 31.407942 0.53573182E+03 0.13237388E+05 8.897019 7.901544 -0.706360 1.795878 0.996942 29.941624 87.535282 0.567209 0.437026 -1.054031 0.062517 0.125629 0.023849 0.142337 0.013137 -0.046644 0.060809 0.110356 0.202382 -0.115648 0.008094 0.107553 9.997855 10.588562 -0.118890 -2.622019 10.077374 -0.339383 9.327630 -0.000003 181 O 1.237442 12.965933 7.525916 -0.546215 38.894198 0.57008389E+03 0.13891045E+05 9.116172 7.404513 0.278981 2.156454 0.993417 27.218985 71.765908 0.696987 0.360650 -1.138978 -0.001733 0.020324 -0.004917 0.020982 0.028745 0.027162 -0.005922 -0.065916 0.040274 -0.060681 0.022669 0.038012 10.992371 10.650102 1.647605 -0.454009 15.076401 4.173553 7.250609 -0.000002 182 O 2.390990 -3.002806 8.037087 -0.572060 47.659003 0.63060470E+03 0.15804454E+05 10.581558 7.859827 0.019112 2.053599 0.995189 28.337738 76.502915 0.665248 0.367367 -1.130421 0.002473 -0.022852 -0.008970 0.024674 0.038653 0.030168 -0.036734 0.056947 -0.046508 -0.076198 0.018352 0.057845 13.363015 23.268514 4.846036 -0.881729 10.546028 0.920810 6.274502 -0.000001 183 O 4.733007 8.923968 0.404934 -0.544448 38.926515 0.57062712E+03 0.13909783E+05 9.127252 7.413017 0.272387 2.154287 0.993133 27.223046 71.827757 0.695776 0.361134 -1.138417 -0.002351 -0.014061 -0.016348 0.021692 0.008493 -0.038292 0.008030 -0.059761 0.052762 -0.059615 0.021920 0.037695 11.006446 10.665639 -1.219362 -1.205574 5.598761 1.304925 16.754938 -0.000002 184 O 5.886555 -0.427575 13.978681 -0.568927 47.594345 0.62941526E+03 0.15767280E+05 10.573266 7.852750 0.017779 2.053523 0.995030 28.311971 76.416772 0.665502 0.367399 -1.130391 -0.000608 0.004637 0.026395 0.026806 0.005375 -0.049617 0.017198 0.021315 -0.156847 -0.077850 0.018809 0.059041 13.353724 23.252121 -3.186541 -3.758289 6.540979 1.389834 10.268072 -0.000001 185 O 8.228677 4.777999 7.465869 -0.542815 38.789299 0.56817476E+03 0.13833150E+05 9.100148 7.392866 0.282192 2.158054 0.993315 27.180851 71.639802 0.697416 0.360724 -1.138901 -0.001207 -0.008024 0.020781 0.022309 -0.037837 0.012161 -0.003248 -0.050946 0.080930 -0.060084 0.021257 0.038828 10.970591 10.628134 -0.432146 1.652052 12.795943 -5.463198 9.487698 -0.000002 186 O 9.382225 3.430381 8.777670 -0.569010 47.556680 0.62900833E+03 0.15754233E+05 10.565201 7.849297 0.016058 2.053194 0.994996 28.309924 76.399485 0.665777 0.367313 -1.130479 0.001368 0.021560 -0.015883 0.026814 -0.046866 0.018179 0.020222 0.084693 0.036298 -0.076782 0.017966 0.058817 13.339298 23.219914 -1.659526 4.631306 8.128113 -2.307446 8.669866 -0.000001 187 O 6.480842 -4.076633 7.870803 -0.546215 38.894201 0.57008394E+03 0.13891047E+05 9.116173 7.404514 0.278981 2.156454 0.993417 27.218986 71.765913 0.696987 0.360650 -1.138978 -0.001733 -0.020324 0.004917 0.020982 -0.028745 -0.027162 -0.005922 -0.065916 0.040274 -0.060681 0.022669 0.038012 10.992371 10.650103 -1.647606 0.454009 15.076401 4.173553 7.250609 -0.000002 188 O 7.634390 11.892106 7.359632 -0.572060 47.658998 0.63060463E+03 0.15804452E+05 10.581557 7.859826 0.019112 2.053599 0.995189 28.337737 76.502908 0.665248 0.367367 -1.130421 0.002473 0.022852 0.008970 0.024674 -0.038653 -0.030168 -0.036734 0.056947 -0.046508 -0.076198 0.018352 0.057845 13.363013 23.268511 -4.846035 0.881729 10.546027 0.920810 6.274501 -0.000001 189 O 9.976407 -0.034668 14.991785 -0.544448 38.926518 0.57062717E+03 0.13909785E+05 9.127252 7.413018 0.272387 2.154287 0.993133 27.223047 71.827761 0.695776 0.361134 -1.138417 -0.002351 0.014062 0.016348 0.021692 -0.008493 0.038292 0.008030 -0.059761 0.052762 -0.059615 0.021920 0.037695 11.006447 10.665639 1.219362 1.205574 5.598762 1.304925 16.754939 -0.000002 190 O 0.643155 9.316875 1.418038 -0.568927 47.594345 0.62941526E+03 0.15767280E+05 10.573266 7.852750 0.017779 2.053523 0.995030 28.311971 76.416773 0.665502 0.367399 -1.130391 -0.000608 -0.004637 -0.026395 0.026806 -0.005375 0.049617 0.017198 0.021315 -0.156847 -0.077850 0.018809 0.059041 13.353724 23.252122 3.186541 3.758289 6.540979 1.389834 10.268073 -0.000001 191 O 2.985277 4.111301 7.930850 -0.542815 38.789300 0.56817476E+03 0.13833150E+05 9.100148 7.392866 0.282192 2.158054 0.993315 27.180851 71.639803 0.697416 0.360724 -1.138901 -0.001207 0.008024 -0.020781 0.022309 0.037837 -0.012161 -0.003248 -0.050946 0.080930 -0.060084 0.021257 0.038828 10.970592 10.628134 0.432146 -1.652052 12.795943 -5.463198 9.487698 -0.000002 192 O 4.138825 5.458919 6.619049 -0.569010 47.556676 0.62900828E+03 0.15754231E+05 10.565201 7.849297 0.016058 2.053194 0.994996 28.309923 76.399480 0.665777 0.367313 -1.130479 0.001368 -0.021560 0.015883 0.026814 0.046866 -0.018179 0.020222 0.084693 0.036298 -0.076782 0.017966 0.058817 13.339297 23.219912 1.659526 -4.631305 8.128112 -2.307446 8.669866 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000509 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= 203576 The rms potential error without charges in kcal/mol is= 4.20931 The rms potential error with partial charges in kcal/mol is= 0.57487 The RRMSE value at monopole order= 0.13657 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.57363 The RRMSE value at monopole order with cloud penetration is= 0.13628 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.23863 The RRMSE value at dipole order= 0.05669 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.23639 The RRMSE value at dipole order with cloud penetration= 0.05616 ****************************************************** 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.