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C 7.624032 8.673831 16.784272 0.080117 C 5.889267 9.925292 16.097479 0.054310 C 5.091243 9.393492 17.079288 -0.289924 C 3.556857 2.489881 12.068496 0.070653 C 3.656180 3.430819 11.049778 -0.306219 C 4.731630 3.414926 10.233558 0.323645 C 5.690632 2.481323 10.500394 -0.295540 C 5.517672 1.600696 11.539311 0.085936 C 3.873664 5.158658 8.838277 -0.078681 C 4.446151 6.060475 7.769434 0.093653 C 5.593011 6.893424 8.320314 -0.083854 C 5.870433 8.113099 10.370218 0.311562 C 7.233583 8.115136 10.313110 -0.308925 C 7.939132 8.627375 11.377214 0.033075 C 6.036544 9.085823 12.517130 0.083727 C 5.238520 8.615965 11.479959 -0.318205 C 5.060427 5.227934 6.593857 -0.091571 C 4.115130 3.558369 5.151692 0.323990 C 5.259081 3.244587 4.611036 -0.315560 C 5.298470 2.291424 3.573366 0.039742 C 3.169834 1.900622 3.743194 0.094660 C 3.025982 2.855416 4.767148 -0.323676 C 3.318811 6.919912 7.285387 -0.075434 C 2.990008 8.415470 5.440225 0.319070 C 1.679946 8.087426 5.312542 -0.310360 C 0.938432 8.673831 4.315272 0.079391 C 2.673192 9.925292 3.628479 0.052581 C 3.471218 9.393492 4.610288 -0.286864 C -3.556899 17.885574 12.068496 0.070650 C -3.656222 16.944636 11.049778 -0.306221 C -4.731672 16.960529 10.233558 0.323644 C -5.690674 17.894132 10.500394 -0.295543 C -5.517714 18.774759 11.539311 0.085937 C -3.873706 15.216797 8.838277 -0.078681 C -4.446193 14.314980 7.769434 0.093653 C -5.593053 13.482031 8.320314 -0.083855 C 11.254525 12.262356 10.370218 0.311562 C 9.891375 12.260319 10.313110 -0.308925 C 9.185826 11.748080 11.377214 0.033075 C 11.088414 11.289632 12.517130 0.083727 C 11.886438 11.759490 11.479959 -0.318205 C -5.060469 15.147521 6.593857 -0.091571 C -4.115172 16.817086 5.151692 0.323994 C -5.259123 17.130868 4.611036 -0.315551 C -5.298512 18.084031 3.573366 0.039733 C -3.169876 18.474833 3.743194 0.094657 C -3.026024 17.520039 4.767148 -0.323681 C -3.318853 13.455543 7.285387 -0.075434 C -2.990050 11.959985 5.440225 0.319070 C -1.679988 12.288029 5.312542 -0.310360 C -0.938474 11.701624 4.315272 0.079391 C -2.673234 10.450163 3.628479 0.052581 C -3.471260 10.981963 4.610288 -0.286864 N 4.087185 18.785762 12.627356 -0.225698 N 1.214139 11.260291 12.456531 -0.242779 N 7.146069 10.849115 21.499050 -0.231196 N 4.325565 18.746641 21.778106 -0.215769 N 13.037773 1.589693 12.627356 -0.225700 N -1.214181 9.115164 12.456531 -0.242780 N 9.978889 9.526340 21.499050 -0.231196 N 12.799393 1.628814 21.778106 -0.215765 N 12.649720 1.589693 0.158356 -0.227601 N 9.776644 9.115164 -0.012469 -0.243748 N -1.416428 9.526340 9.030050 -0.232242 N 12.888100 1.628814 9.309106 -0.215257 N 4.475238 18.785762 0.158356 -0.227601 N 7.348314 11.260291 -0.012469 -0.243748 N 1.416386 10.849115 9.030050 -0.232241 N 4.236858 18.746641 9.309106 -0.215263 N -4.087262 18.785762 24.779644 -0.227601 N -1.214186 11.260291 0.012469 -0.243747 N 9.978886 10.849115 15.907950 -0.232243 N -4.325642 18.746641 15.628894 -0.215267 N 4.087220 1.589693 24.779644 -0.227600 N 1.214144 9.115164 0.012469 -0.243747 N 7.146072 9.526340 15.907950 -0.232242 N 4.325600 1.628814 15.628894 -0.215271 N 4.475273 1.589693 12.310644 -0.225704 N 7.348319 9.115164 12.481469 -0.242779 N 1.416389 9.526340 3.438950 -0.231196 N 4.236893 1.628814 3.159894 -0.215771 N -4.475315 18.785762 12.310644 -0.225705 N 9.776639 11.260291 12.481469 -0.242780 N -1.416431 10.849115 3.438950 -0.231197 N -4.236935 18.746641 3.159894 -0.215764 O 3.635090 16.152846 15.748098 -0.189570 O 3.520017 12.737919 15.529142 -0.192985 O 4.694101 15.922196 18.823202 -0.202898 O 4.723049 12.479151 18.605494 -0.197406 O 13.489868 4.222609 15.748098 -0.189570 O 13.604941 7.637536 15.529142 -0.192984 O 12.430857 4.453259 18.823202 -0.202899 O 12.401909 7.896304 18.605494 -0.197406 O 12.197615 4.222609 3.279098 -0.192898 O 12.082528 7.637536 3.060142 -0.191405 O 13.256625 4.453259 6.354202 -0.200802 O 13.285559 7.896304 6.136494 -0.197320 O 4.927343 16.152846 3.279098 -0.192898 O 5.042430 12.737919 3.060142 -0.191406 O 3.868333 15.922196 6.354202 -0.200796 O 3.839399 12.479151 6.136494 -0.197320 O -3.635157 16.152846 21.658902 -0.192898 O -3.520070 12.737919 21.877858 -0.191405 O -4.694167 15.922196 18.583798 -0.200805 O -4.723101 12.479151 18.801506 -0.197321 O 3.635115 4.222609 21.658902 -0.192898 O 3.520028 7.637536 21.877858 -0.191406 O 4.694125 4.453259 18.583798 -0.200801 O 4.723059 7.896304 18.801506 -0.197321 O 4.927368 4.222609 9.189902 -0.189569 O 5.042441 7.637536 9.408858 -0.192984 O 3.868357 4.453259 6.114798 -0.202898 O 3.839409 7.896304 6.332506 -0.197405 O -4.927410 16.152846 9.189902 -0.189568 O -5.042483 12.737919 9.408858 -0.192984 O -3.868399 15.922196 6.114798 -0.202901 O -3.839451 12.479151 6.332506 -0.197405 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 Cd 8.562479 10.187727 23.248700 0.383644 371.270541 0.88864550E+04 0.41031085E+06 40.251585 30.498612 0.118052 1.664601 0.997872 103.457462 321.575609 0.337955 0.392521 -1.169312 -0.000002 -0.000003 -0.001604 0.001604 -0.226975 -0.000001 -0.000001 0.402054 0.476695 -0.382648 0.158898 0.223750 53.393871 46.203907 -15.596104 0.000004 30.624956 -0.000007 83.352751 -0.021822 2 Cd -0.000021 10.187727 10.779700 0.381092 372.719708 0.89268448E+04 0.41269058E+06 40.366139 30.578349 0.108688 1.661651 0.997877 103.631543 322.438455 0.337301 0.392791 -1.168977 0.000002 -0.000002 -0.003820 0.003820 0.225293 0.000002 -0.000001 0.402197 0.472717 -0.380776 0.157572 0.223203 53.549360 46.346461 15.642810 -0.000025 30.711447 -0.000047 83.590173 -0.020885 3 Cd 12.843750 0.000000 10.955014 0.447015 360.352011 0.79026452E+04 0.35335629E+06 39.057593 28.592456 0.337198 1.750479 0.996806 98.030046 297.147479 0.353105 0.387937 -1.176009 -0.000010 -0.000004 -0.008656 0.008656 -0.032123 -0.000003 0.000007 -0.299306 0.367878 -0.214375 0.091749 0.122626 52.490157 18.946219 5.194746 -0.000001 67.078062 0.000762 71.446191 0.016228 4 Cd 12.843750 0.000000 23.424014 0.447048 360.119651 0.78957046E+04 0.35295724E+06 39.036577 28.576410 0.342114 1.751773 0.996794 98.005781 297.005906 0.353280 0.387843 -1.176118 0.000005 -0.000002 -0.008257 0.008257 0.034968 0.000001 0.000003 -0.299321 0.367361 -0.214918 0.092465 0.122454 52.466853 18.935052 -5.184292 -0.000016 67.057076 0.000243 71.408431 0.018663 5 Cd 8.562479 10.187727 14.158300 0.381097 372.703133 0.89263670E+04 0.41266256E+06 40.364925 30.577477 0.108725 1.661670 0.997877 103.629296 322.428128 0.337307 0.392789 -1.168979 0.000001 -0.000001 0.003823 0.003823 0.225230 0.000001 -0.000001 0.402118 0.472562 -0.380677 0.157521 0.223156 53.547761 46.344950 15.642171 -0.000006 30.710458 -0.000030 83.587874 -0.020811 6 Cd -0.000021 10.187727 1.689300 0.383646 371.271128 0.88864773E+04 0.41031215E+06 40.251622 30.498649 0.118051 1.664601 0.997872 103.457579 321.576123 0.337955 0.392521 -1.169312 0.000001 0.000001 0.001606 0.001606 -0.226978 -0.000001 -0.000001 0.402064 0.476701 -0.382654 0.158900 0.223754 53.393828 46.203927 -15.596069 0.000040 30.624929 -0.000036 83.352627 -0.021635 7 Cd 4.281250 0.000000 1.513986 0.447037 360.136730 0.78961678E+04 0.35298339E+06 39.037756 28.577247 0.342097 1.751756 0.996794 98.008363 297.016749 0.353275 0.387843 -1.176117 -0.000009 0.000004 0.008255 0.008255 0.034954 0.000001 0.000006 -0.299462 0.367507 -0.215008 0.092506 0.122502 52.468338 18.935612 -5.184476 -0.000008 67.059141 0.000617 71.410261 0.020137 8 Cd 4.281250 0.000000 13.982986 0.447052 360.257165 0.79002039E+04 0.35321731E+06 39.050306 28.587479 0.337476 1.750595 0.996805 98.019091 297.094749 0.353149 0.387922 -1.176029 0.000005 0.000003 0.008644 0.008644 -0.032126 -0.000001 0.000004 -0.298511 0.367051 -0.213849 0.091499 0.122350 52.479804 18.943034 5.193641 0.000010 67.064437 0.000495 71.431941 0.023131 9 H 5.765951 17.873349 12.331841 0.042566 2.513199 0.21441241E+02 0.27418216E+03 3.239314 2.845330 -1.827608 1.985553 0.988309 5.309681 17.984694 0.338275 1.415946 -0.678984 0.011462 -0.023889 -0.022905 0.035024 -0.059905 -0.001494 -0.005963 -0.031620 0.083677 -0.076126 0.027412 0.048714 3.375554 3.806539 -0.009197 -1.276043 2.566066 -0.270529 3.754058 0.004455 10 H 5.575866 16.308514 14.007675 0.126307 1.498018 0.12119421E+02 0.13444759E+03 2.355809 2.187654 -1.143177 2.339163 0.996847 3.997896 12.633928 0.372845 1.480835 -0.671075 0.019512 -0.014259 0.002794 0.024327 0.000931 -0.007316 -0.016769 0.010271 0.029967 -0.020036 -0.001631 0.021667 2.429391 2.381678 -0.655140 0.095241 2.760305 -0.535848 2.146190 0.000279 11 H 2.102913 17.934475 14.957812 0.125382 1.618989 0.13326180E+02 0.15120932E+03 2.469503 2.289325 -1.239266 2.296055 0.995385 4.074099 12.971565 0.366010 1.474825 -0.672538 -0.020215 -0.003348 0.013585 0.024585 0.003873 -0.009857 -0.018602 0.001324 0.003712 -0.019558 -0.003370 0.022928 2.498361 2.990368 -0.142891 -0.665107 2.081442 -0.157675 2.423272 0.001908 12 H 2.375198 19.401508 13.239584 0.027716 3.589098 0.32258527E+02 0.45974752E+03 4.126085 3.505436 -2.124806 1.841815 0.984799 6.548211 23.902328 0.300857 1.428469 -0.673235 0.018394 0.007592 0.024193 0.031325 0.056173 -0.063347 0.010987 -0.100685 0.047038 -0.113630 0.038815 0.074815 4.471894 4.672661 -1.829940 0.425703 5.432875 -0.950497 3.310145 0.000850 13 H 4.952520 14.698853 15.324401 0.090346 1.528912 0.13306282E+02 0.15075833E+03 2.338599 2.242163 -1.384900 2.202580 0.992550 4.411140 13.982981 0.381569 1.416801 -0.680081 -0.000060 -0.012747 -0.023526 0.026758 0.005074 0.019742 -0.008252 -0.008252 0.039275 -0.025069 -0.000028 0.025097 2.410486 1.833626 -0.071761 -0.113553 2.642745 0.251201 2.755087 -0.000022 14 H 5.464555 15.689100 16.436636 0.100762 1.364402 0.11476898E+02 0.12381116E+03 2.096818 2.032257 -1.008415 2.391987 0.996623 3.804601 11.314246 0.420733 1.349473 -0.696752 0.028111 0.018773 0.015376 0.037136 0.001716 0.011734 -0.003658 -0.006538 -0.040988 -0.020145 0.009492 0.010652 2.130035 2.163283 0.319656 0.358911 2.085481 0.062502 2.141340 0.000390 15 H 2.248484 14.054989 16.309452 0.095876 1.340317 0.10942633E+02 0.11596498E+03 2.007729 1.930044 -1.161794 2.310550 0.995544 3.810140 11.016608 0.452749 1.276567 -0.710661 -0.024181 0.021354 -0.011521 0.034256 -0.011278 -0.000835 0.004978 0.009339 0.020120 -0.016163 0.004577 0.011586 2.063794 2.167850 -0.266188 0.372065 2.137036 -0.054322 1.886495 0.000573 16 H 2.623523 12.885438 17.299491 0.095422 1.522376 0.12859302E+02 0.14201240E+03 2.213799 2.119317 -1.035434 2.373085 0.996587 3.860076 11.426042 0.423440 1.309802 -0.705492 -0.007550 -0.020930 0.022862 0.031902 -0.003980 -0.006735 0.004872 -0.020819 0.004664 -0.014223 0.000525 0.013698 2.273221 1.962026 0.194181 -0.042655 2.283330 -0.430761 2.574306 0.000398 17 H 0.885337 12.600181 15.369289 0.126013 1.269912 0.98374234E+01 0.10219546E+03 1.991969 1.880290 -1.068326 2.371468 0.997782 3.638228 10.645343 0.437478 1.347719 -0.696416 -0.021124 0.011986 0.020433 0.031740 -0.001383 -0.000385 0.017588 0.033071 -0.002312 -0.027676 0.010552 0.017123 2.032190 1.984212 -0.048918 -0.199413 1.737464 0.476414 2.374893 0.000458 18 H -0.306562 11.740337 13.608667 0.060392 2.161037 0.17519187E+02 0.21195774E+03 2.895555 2.548758 -1.554602 2.111626 0.989676 4.763364 15.445310 0.364080 1.390511 -0.685406 -0.037498 -0.013896 0.023049 0.046157 0.025948 -0.031677 0.039576 0.041193 0.016757 -0.069160 0.024420 0.044741 3.137551 4.831746 0.357033 0.156091 2.266855 0.158540 2.314053 0.004238 19 H 2.947190 10.974220 11.653527 0.075310 1.297001 0.91904662E+01 0.94681886E+02 2.063419 1.841258 -1.208340 2.288801 0.993825 4.015220 12.035582 0.429787 1.383321 -0.685919 0.023002 -0.005798 -0.036296 0.043360 -0.004634 -0.001236 0.006622 0.036015 0.023192 -0.023770 0.008395 0.015375 2.219501 1.931763 -0.230348 -0.423995 1.717974 0.540547 3.008765 0.000574 20 H 4.252113 11.736262 13.401681 0.114433 1.721834 0.13987026E+02 0.16049505E+03 2.507934 2.286552 -1.694038 2.066157 0.989012 4.522886 14.438733 0.380804 1.401742 -0.681752 0.015403 -0.010242 -0.002824 0.018712 -0.022306 0.000335 0.015666 -0.009744 0.075774 -0.037173 0.004133 0.033040 2.629384 3.618462 -0.241292 0.021006 2.029312 0.182381 2.240380 0.002133 21 H 3.149257 14.572525 19.040163 0.105599 1.310847 0.10823237E+02 0.11433319E+03 1.985468 1.929718 -0.981746 2.405349 0.997074 3.671428 10.582736 0.449396 1.290214 -0.709099 -0.012023 -0.022049 0.024308 0.034951 0.008873 0.006543 -0.004664 0.008333 0.013438 -0.014955 0.004656 0.010299 2.013067 1.681563 0.121607 -0.197799 2.162522 -0.271811 2.195117 0.000760 22 H 2.798193 15.738001 18.030174 0.105682 1.317640 0.10790521E+02 0.11387673E+03 1.981274 1.915969 -1.092463 2.349825 0.996451 3.734187 10.750806 0.454933 1.275750 -0.711254 -0.025652 0.020723 -0.011889 0.035055 0.000382 0.007327 0.002615 0.002052 -0.046469 -0.017769 0.006683 0.011087 2.017237 1.972878 -0.381754 0.207704 2.079197 -0.051234 1.999636 0.000564 23 H 2.519053 16.728249 20.030202 0.124856 1.249563 0.95673900E+01 0.98471088E+02 1.947509 1.835524 -1.072694 2.364452 0.997870 3.617461 10.455555 0.450643 1.320559 -0.701604 -0.026380 -0.007536 -0.008377 0.028685 0.003784 -0.003199 0.017075 0.024573 -0.015713 -0.025282 0.009764 0.015518 1.979583 2.224633 0.352646 0.227639 1.884254 0.400203 1.829863 0.001711 24 H 2.448837 18.252333 21.778355 0.035493 2.632560 0.22475893E+02 0.28956497E+03 3.272342 2.861993 -1.852655 1.961703 0.988749 5.403948 18.114846 0.347877 1.366632 -0.687995 -0.020925 -0.014164 0.005028 0.025763 0.051750 0.027180 -0.001365 0.014878 0.010992 -0.060007 0.002013 0.057994 3.422061 4.261955 -0.444675 -1.078104 2.711480 0.512878 3.292747 0.007603 25 H 6.154686 18.941023 21.456655 0.033364 3.249312 0.28817844E+02 0.39540268E+03 3.795691 3.273336 -1.890335 1.948630 0.988579 5.678013 19.696083 0.320167 1.394283 -0.683987 0.007038 0.003111 -0.014365 0.016296 -0.035134 -0.058214 -0.009422 -0.024641 -0.014801 -0.077027 0.017726 0.059301 4.003804 4.719223 1.367143 0.744267 4.067209 0.900088 3.224979 0.002519 26 H 6.361902 17.376188 19.768353 0.127424 1.381273 0.10897027E+02 0.11638108E+03 2.128429 1.999127 -1.132674 2.342909 0.996972 3.728736 11.138843 0.416992 1.375321 -0.691433 0.027768 -0.003135 -0.014552 0.031507 0.005776 -0.007864 0.021640 0.024260 -0.023438 -0.031611 0.013163 0.018447 2.143730 2.642740 -0.150609 -0.420261 1.844201 0.250558 1.944248 0.005158 27 H 5.918371 14.006088 18.080050 0.095351 1.285807 0.10453393E+02 0.11017599E+03 1.990674 1.913067 -1.226927 2.277086 0.995351 3.925095 11.540698 0.442631 1.312908 -0.701495 0.024202 0.021059 0.015833 0.035776 0.012730 0.004114 -0.007296 0.011488 0.003045 -0.018127 0.004643 0.013484 2.061592 2.050707 0.031982 0.435795 2.151552 0.108081 1.982516 0.000032 28 H 5.654648 12.999540 16.902976 0.087616 1.392864 0.11601234E+02 0.12696792E+03 2.177996 2.075834 -1.482060 2.154534 0.990297 4.389328 13.659998 0.401794 1.392876 -0.683213 0.005576 -0.013402 -0.018294 0.023353 -0.000084 0.009906 -0.004382 -0.025452 -0.036949 -0.020065 0.000489 0.019577 2.266223 1.992693 -0.383203 -0.122632 2.312708 0.368079 2.493269 -0.001142 29 H 7.274673 12.901738 19.045151 0.127052 1.046139 0.77702515E+01 0.76214446E+02 1.747943 1.666237 -0.978466 2.415650 0.997996 3.528054 10.080879 0.466051 1.339893 -0.696366 0.017056 0.019859 -0.018787 0.032222 0.008477 -0.001043 -0.014476 0.012757 -0.010248 -0.019643 0.003298 0.016345 1.784854 1.764934 0.077125 -0.101552 1.770637 -0.441576 1.818990 0.000011 30 H 8.524800 11.923716 20.681083 0.048055 1.813512 0.14384844E+02 0.16598482E+03 2.555949 2.286936 -1.753101 2.017076 0.989918 4.856642 15.475487 0.389322 1.363434 -0.687469 0.033123 -0.001991 -0.017361 0.037450 -0.003092 -0.019129 -0.038781 0.022302 -0.042928 -0.052175 0.015332 0.036843 2.726518 4.082705 0.316583 0.139904 2.023808 -0.111805 2.073039 -0.002361 31 H 5.539917 9.788369 21.863145 0.063304 1.408221 0.10282653E+02 0.10939333E+03 2.190744 1.952750 -1.492373 2.139706 0.990414 4.448122 13.730171 0.414001 1.390655 -0.682235 -0.027779 -0.020421 0.019298 0.039510 0.023383 -0.002431 0.001054 0.029646 0.014038 -0.030151 0.004679 0.025473 2.354713 2.059647 0.545643 -0.421099 2.482463 -0.663038 2.522029 -0.000483 32 H 4.217865 10.676738 20.224718 0.132837 1.235277 0.96294333E+01 0.99422066E+02 1.948038 1.855823 -1.021550 2.402128 0.997440 3.586392 10.434137 0.442304 1.341231 -0.697815 -0.027865 -0.015923 -0.004195 0.032366 0.012280 0.006777 -0.012567 0.010352 -0.003553 -0.022320 0.008184 0.014136 1.983764 2.430369 0.351663 0.040729 1.830363 -0.086316 1.690561 -0.000424 33 H 11.359007 2.502106 12.331841 0.042567 2.513062 0.21439828E+02 0.27415954E+03 3.239211 2.845247 -1.827552 1.985586 0.988309 5.309483 17.983866 0.338278 1.415957 -0.678983 -0.011462 0.023892 -0.022910 0.035029 -0.059906 0.001497 0.005960 -0.031623 0.083687 -0.076129 0.027417 0.048712 3.375442 3.806420 -0.009197 1.275987 2.565991 0.270514 3.753914 0.004453 34 H 11.549092 4.066941 14.007675 0.126307 1.498015 0.12119386E+02 0.13444706E+03 2.355803 2.187649 -1.143182 2.339161 0.996847 3.997885 12.633870 0.372846 1.480832 -0.671075 -0.019512 0.014259 0.002793 0.024328 0.000930 0.007316 0.016768 0.010271 0.029969 -0.020036 -0.001631 0.021667 2.429385 2.381676 -0.655140 -0.095241 2.760299 0.535843 2.146182 0.000278 35 H 15.022045 2.440980 14.957812 0.125382 1.619004 0.13326328E+02 0.15121148E+03 2.469520 2.289339 -1.239279 2.296048 0.995384 4.074126 12.971689 0.366008 1.474827 -0.672537 0.020216 0.003348 0.013585 0.024586 0.003872 0.009858 0.018603 0.001325 0.003710 -0.019560 -0.003369 0.022929 2.498379 2.990393 -0.142892 0.665113 2.081456 0.157677 2.423288 0.001907 36 H 14.749760 0.973947 13.239584 0.027718 3.589090 0.32258470E+02 0.45974657E+03 4.126080 3.505433 -2.124809 1.841814 0.984799 6.548215 23.902351 0.300857 1.428469 -0.673235 -0.018394 -0.007593 0.024195 0.031327 0.056173 0.063350 -0.010988 -0.100688 0.047030 -0.113632 0.038817 0.074816 4.471889 4.672648 -1.829930 -0.425703 5.432873 0.950502 3.310145 0.000857 37 H 12.172438 5.676602 15.324401 0.090346 1.528911 0.13306273E+02 0.15075817E+03 2.338595 2.242161 -1.384901 2.202579 0.992550 4.411136 13.982954 0.381569 1.416799 -0.680081 0.000060 0.012747 -0.023526 0.026758 0.005073 -0.019742 0.008252 -0.008252 0.039273 -0.025068 -0.000028 0.025097 2.410482 1.833625 -0.071761 0.113552 2.642742 -0.251200 2.755079 -0.000022 38 H 11.660403 4.686355 16.436636 0.100763 1.364398 0.11476856E+02 0.12381056E+03 2.096812 2.032252 -1.008412 2.391988 0.996623 3.804593 11.314206 0.420734 1.349470 -0.696752 -0.028111 -0.018773 0.015376 0.037136 0.001716 -0.011734 0.003658 -0.006539 -0.040989 -0.020145 0.009492 0.010653 2.130028 2.163279 0.319655 -0.358910 2.085476 -0.062501 2.141330 0.000388 39 H -2.248526 6.320466 16.309452 0.095876 1.340320 0.10942666E+02 0.11596544E+03 2.007734 1.930048 -1.161797 2.310548 0.995544 3.810147 11.016640 0.452748 1.276569 -0.710661 0.024181 -0.021354 -0.011521 0.034255 -0.011278 0.000835 -0.004978 0.009339 0.020120 -0.016163 0.004577 0.011586 2.063799 2.167856 -0.266190 -0.372066 2.137042 0.054322 1.886498 0.000572 40 H -2.623565 7.490017 17.299491 0.095422 1.522378 0.12859327E+02 0.14201274E+03 2.213800 2.119318 -1.035436 2.373084 0.996587 3.860080 11.426055 0.423440 1.309801 -0.705493 0.007550 0.020930 0.022862 0.031902 -0.003980 0.006735 -0.004872 -0.020819 0.004664 -0.014223 0.000525 0.013698 2.273222 1.962028 0.194180 0.042656 2.283331 0.430762 2.574308 0.000398 41 H -0.885379 7.775274 15.369289 0.126013 1.269916 0.98374600E+01 0.10219598E+03 1.991976 1.880296 -1.068331 2.371466 0.997782 3.638235 10.645383 0.437476 1.347723 -0.696415 0.021125 -0.011986 0.020433 0.031740 -0.001383 0.000385 -0.017588 0.033071 -0.002312 -0.027676 0.010552 0.017123 2.032197 1.984220 -0.048918 0.199414 1.737470 -0.476417 2.374901 0.000458 42 H 0.306520 8.635118 13.608667 0.060392 2.161046 0.17519270E+02 0.21195898E+03 2.895562 2.548763 -1.554605 2.111625 0.989676 4.763374 15.445348 0.364080 1.390510 -0.685406 0.037498 0.013896 0.023049 0.046157 0.025948 0.031677 -0.039577 0.041194 0.016758 -0.069161 0.024420 0.044741 3.137559 4.831761 0.357034 -0.156092 2.266859 -0.158541 2.314058 0.004237 43 H -2.947232 9.401235 11.653527 0.075311 1.297003 0.91904896E+01 0.94682197E+02 2.063422 1.841260 -1.208346 2.288798 0.993825 4.015227 12.035612 0.429787 1.383321 -0.685918 -0.023002 0.005798 -0.036296 0.043360 -0.004634 0.001236 -0.006622 0.036015 0.023192 -0.023770 0.008395 0.015375 2.219504 1.931766 -0.230349 0.423996 1.717977 -0.540549 3.008770 0.000574 44 H 12.872845 8.639193 13.401681 0.114433 1.721841 0.13987091E+02 0.16049597E+03 2.507939 2.286556 -1.694041 2.066155 0.989012 4.522894 14.438760 0.380804 1.401740 -0.681752 -0.015403 0.010242 -0.002824 0.018712 -0.022306 -0.000335 -0.015666 -0.009743 0.075774 -0.037173 0.004133 0.033040 2.629390 3.618471 -0.241293 -0.021006 2.029315 -0.182382 2.240384 0.002133 45 H 13.975701 5.802930 19.040163 0.105599 1.310830 0.10823044E+02 0.11433055E+03 1.985445 1.929697 -0.981722 2.405361 0.997074 3.671391 10.582575 0.449400 1.290209 -0.709100 0.012023 0.022048 0.024308 0.034951 0.008873 -0.006543 0.004664 0.008332 0.013441 -0.014955 0.004656 0.010298 2.013044 1.681546 0.121604 0.197796 2.162493 0.271808 2.195092 0.000759 46 H 14.326765 4.637454 18.030174 0.105681 1.317628 0.10790396E+02 0.11387502E+03 1.981260 1.915956 -1.092447 2.349833 0.996451 3.734162 10.750699 0.454936 1.275748 -0.711255 0.025652 -0.020724 -0.011889 0.035055 0.000382 -0.007327 -0.002615 0.002051 -0.046469 -0.017770 0.006684 0.011086 2.017222 1.972866 -0.381751 -0.207701 2.079183 0.051233 1.999618 0.000563 47 H 14.605905 3.647206 20.030202 0.124855 1.249538 0.95671133E+01 0.98467316E+02 1.947467 1.835485 -1.072652 2.364472 0.997870 3.617396 10.455245 0.450654 1.320542 -0.701608 0.026377 0.007536 -0.008378 0.028683 0.003784 0.003198 -0.017073 0.024571 -0.015712 -0.025279 0.009763 0.015516 1.979541 2.224589 0.352640 -0.227636 1.884214 -0.400190 1.829822 0.001708 48 H 14.676121 2.123122 21.778355 0.035498 2.632198 0.22472257E+02 0.28950649E+03 3.272073 2.861786 -1.852560 1.961764 0.988748 5.403521 18.113065 0.347885 1.366655 -0.687992 0.020924 0.014162 0.005028 0.025761 0.051742 -0.027179 0.001374 0.014870 0.010996 -0.060003 0.002021 0.057982 3.421766 4.261567 -0.444617 1.077970 2.711271 -0.512806 3.292460 0.007603 49 H 10.970272 1.434432 21.456655 0.033362 3.249431 0.28819090E+02 0.39542393E+03 3.795772 3.273398 -1.890351 1.948619 0.988579 5.678122 19.696544 0.320166 1.394275 -0.683988 -0.007035 -0.003109 -0.014364 0.016294 -0.035137 0.058214 0.009422 -0.024643 -0.014796 -0.077029 0.017726 0.059303 4.003891 4.719335 1.367181 -0.744287 4.067299 -0.900112 3.225041 0.002516 50 H 10.763056 2.999267 19.768353 0.127427 1.381109 0.10895400E+02 0.11635899E+03 2.128241 1.998964 -1.132563 2.342971 0.996973 3.728477 11.137731 0.417015 1.375302 -0.691437 -0.027766 0.003136 -0.014551 0.031504 0.005773 0.007862 -0.021631 0.024252 -0.023429 -0.031598 0.013157 0.018442 2.143538 2.642479 -0.150590 0.420204 1.844051 -0.250524 1.944084 0.005155 51 H 11.206587 6.369367 18.080050 0.095351 1.285809 0.10453421E+02 0.11017632E+03 1.990675 1.913068 -1.226930 2.277085 0.995351 3.925095 11.540691 0.442632 1.312906 -0.701495 -0.024202 -0.021059 0.015834 0.035776 0.012730 -0.004115 0.007296 0.011488 0.003046 -0.018127 0.004644 0.013484 2.061592 2.050709 0.031983 -0.435796 2.151551 -0.108080 1.982517 0.000031 52 H 11.470310 7.375915 16.902976 0.087616 1.392869 0.11601282E+02 0.12696857E+03 2.177999 2.075837 -1.482065 2.154532 0.990297 4.389336 13.660026 0.401794 1.392874 -0.683214 -0.005576 0.013401 -0.018294 0.023353 -0.000084 -0.009905 0.004382 -0.025451 -0.036947 -0.020064 0.000488 0.019576 2.266226 1.992696 -0.383204 0.122631 2.312711 -0.368078 2.493272 -0.001142 53 H 9.850285 7.473717 19.045151 0.127052 1.046138 0.77702366E+01 0.76214220E+02 1.747937 1.666233 -0.978466 2.415650 0.997996 3.528046 10.080832 0.466054 1.339887 -0.696367 -0.017056 -0.019860 -0.018787 0.032222 0.008477 0.001043 0.014475 0.012757 -0.010249 -0.019642 0.003298 0.016345 1.784848 1.764929 0.077126 0.101552 1.770632 0.441574 1.818985 0.000011 54 H 8.600158 8.451739 20.681083 0.048055 1.813508 0.14384798E+02 0.16598410E+03 2.555943 2.286930 -1.753099 2.017077 0.989918 4.856629 15.475424 0.389323 1.363432 -0.687469 -0.033123 0.001991 -0.017361 0.037450 -0.003092 0.019129 0.038781 0.022302 -0.042929 -0.052175 0.015332 0.036843 2.726511 4.082695 0.316584 -0.139902 2.023804 0.111805 2.073035 -0.002361 55 H 11.585041 10.587086 21.863145 0.063304 1.408230 0.10282726E+02 0.10939432E+03 2.190752 1.952757 -1.492381 2.139702 0.990413 4.448141 13.730246 0.414000 1.390655 -0.682235 0.027779 0.020421 0.019297 0.039510 0.023383 0.002431 -0.001054 0.029647 0.014038 -0.030152 0.004678 0.025473 2.354722 2.059656 0.545646 0.421102 2.482472 0.663042 2.522039 -0.000482 56 H 12.907093 9.698717 20.224718 0.132837 1.235279 0.96294600E+01 0.99422417E+02 1.948041 1.855826 -1.021554 2.402126 0.997440 3.586397 10.434158 0.442303 1.341232 -0.697815 0.027865 0.015923 -0.004195 0.032367 0.012280 -0.006777 0.012568 0.010352 -0.003553 -0.022321 0.008184 0.014136 1.983767 2.430373 0.351664 -0.040729 1.830366 0.086316 1.690564 -0.000424 57 H 14.328482 2.502106 24.800841 0.044844 2.505279 0.21367665E+02 0.27301618E+03 3.232483 2.840293 -1.825189 1.987035 0.988419 5.302421 17.954762 0.338590 1.415795 -0.678979 0.011043 0.024036 -0.022297 0.034595 0.059645 -0.001362 0.006279 -0.031593 0.083096 -0.075784 0.027105 0.048679 3.368068 3.797344 0.009277 -1.271281 2.561622 0.269576 3.745239 0.004527 58 H 14.138392 4.066941 1.538675 0.125577 1.495644 0.12091909E+02 0.13401851E+03 2.349526 2.182214 -1.122819 2.347102 0.997070 3.995112 12.604644 0.374201 1.476831 -0.671768 0.019661 0.014538 0.002125 0.024544 -0.000808 -0.006939 0.016669 0.010431 0.030552 -0.020005 -0.001465 0.021470 2.422734 2.375203 0.652533 0.094910 2.752359 0.533716 2.140641 0.000255 59 H 10.665445 2.440980 2.488812 0.124875 1.610254 0.13240800E+02 0.14997700E+03 2.459247 2.280990 -1.229004 2.300513 0.995418 4.065124 12.925351 0.366971 1.473546 -0.672784 -0.020117 0.003304 0.013728 0.024578 -0.003772 -0.009954 0.018573 0.001411 0.004178 -0.019572 -0.003365 0.022936 2.487675 2.975747 0.142084 -0.659854 2.074206 0.156777 2.413073 0.001891 60 H 10.937735 0.973947 0.770584 0.026283 3.598785 0.32341054E+02 0.46114056E+03 4.130661 3.508006 -2.121540 1.842683 0.984858 6.553396 23.913727 0.301044 1.426914 -0.673532 0.018193 -0.007295 0.023844 0.030866 -0.055680 -0.063477 -0.010949 -0.101204 0.045935 -0.113518 0.038836 0.074682 4.477584 4.679179 1.834719 0.426972 5.440673 0.952324 3.312902 0.000934 61 H 13.515038 5.676602 2.855401 0.090791 1.532897 0.13350703E+02 0.15141669E+03 2.344500 2.247378 -1.391447 2.199725 0.992490 4.416158 14.014825 0.380677 1.418663 -0.679728 -0.000016 0.012612 -0.023161 0.026373 -0.005533 0.019851 0.008288 -0.008186 0.039719 -0.025435 0.000212 0.025223 2.416782 1.837507 0.072290 -0.114145 2.649963 -0.252563 2.762876 -0.000047 62 H 14.027078 4.686355 3.967636 0.100949 1.367558 0.11505479E+02 0.12415916E+03 2.096806 2.032070 -0.995056 2.396501 0.996891 3.808018 11.315040 0.421724 1.345873 -0.697428 0.027106 -0.019017 0.015080 0.036384 -0.002075 0.012180 0.003504 -0.005573 -0.040936 -0.020405 0.009944 0.010461 2.130056 2.163433 -0.320016 0.359337 2.085447 -0.062968 2.141290 0.000386 63 H 10.810999 6.320466 3.840452 0.094483 1.344217 0.10981114E+02 0.11646614E+03 2.010933 1.932878 -1.164438 2.308864 0.995589 3.816349 11.036255 0.452646 1.275833 -0.710818 -0.024424 -0.021773 -0.011714 0.034754 0.011365 -0.001190 -0.004777 0.009353 0.019932 -0.016103 0.004326 0.011777 2.067238 2.171624 0.266926 0.373131 2.140598 0.054520 1.889490 0.000570 64 H 11.186035 7.490017 4.830491 0.094993 1.524161 0.12876832E+02 0.14224721E+03 2.215055 2.120393 -1.032520 2.373462 0.996627 3.861852 11.431057 0.423464 1.309348 -0.705589 -0.007273 0.021155 0.022600 0.031800 0.003888 -0.007012 -0.004874 -0.020262 0.005213 -0.014220 0.000684 0.013536 2.274569 1.963008 -0.194322 -0.042608 2.284730 0.431355 2.575969 0.000404 65 H 9.447846 7.775274 2.900289 0.127619 1.265692 0.97996051E+01 0.10172269E+03 1.989075 1.877867 -1.074329 2.369329 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115 H -2.947235 10.974220 0.815473 0.075292 1.297334 0.91925241E+01 0.94713497E+02 2.064331 1.841853 -1.209849 2.288297 0.993793 4.015624 12.039576 0.429559 1.383905 -0.685809 -0.023518 -0.005997 0.036097 0.043498 0.004506 -0.000892 -0.006568 0.036400 0.023754 -0.024000 0.008757 0.015243 2.220576 1.932581 0.230589 -0.424618 1.718534 -0.541061 3.010615 0.000553 116 H -4.252162 11.736262 24.005319 0.113925 1.723332 0.14001650E+02 0.16069503E+03 2.508576 2.287134 -1.689485 2.067598 0.988927 4.525982 14.447183 0.380932 1.400990 -0.681885 -0.015551 -0.010074 0.002520 0.018700 0.022309 0.000375 -0.015352 -0.009597 0.075858 -0.037122 0.004329 0.032793 2.630119 3.619547 0.241404 0.021034 2.029834 -0.182401 2.240976 0.002082 117 H -3.149318 14.572525 18.366837 0.104908 1.312827 0.10841379E+02 0.11455441E+03 1.985922 1.930063 -0.968421 2.409721 0.997177 3.674309 10.586855 0.449872 1.288516 -0.709447 0.011731 -0.022463 -0.024151 0.035007 -0.008853 0.006531 0.004818 0.009142 0.014472 -0.015246 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1.991778 1.914082 -1.226758 2.276725 0.995344 3.928707 11.549704 0.442859 1.311725 -0.701725 -0.024881 0.021383 -0.016226 0.036600 -0.012587 0.003890 0.007424 0.011298 0.003554 -0.018019 0.004754 0.013266 2.062770 2.051915 -0.031924 0.436182 2.152828 -0.108085 1.983565 0.000028 124 H 11.470298 12.999540 20.504024 0.088983 1.390754 0.11580026E+02 0.12668683E+03 2.176301 2.074301 -1.482973 2.154581 0.990222 4.385869 13.649756 0.401808 1.393366 -0.683105 -0.005261 -0.013017 0.017684 0.022580 0.000097 0.009685 0.004020 -0.025414 -0.036926 -0.019796 0.000349 0.019446 2.264409 1.991207 0.382763 -0.122612 2.310719 -0.367760 2.491303 -0.001174 125 H 9.850273 12.901738 18.361849 0.126912 1.050697 0.78119726E+01 0.76731829E+02 1.753312 1.670860 -0.984815 2.412588 0.997970 3.536261 10.113832 0.465308 1.340142 -0.696283 -0.017006 0.019795 0.018809 0.032169 -0.008152 -0.001234 0.014538 0.012453 -0.011249 -0.019532 0.003243 0.016288 1.790509 1.770200 -0.077912 -0.102509 1.776397 0.444118 1.824931 0.000016 126 H 8.600150 11.923716 16.725917 0.047274 1.803740 0.14292859E+02 0.16461414E+03 2.544544 2.278060 -1.737116 2.023889 0.989930 4.841280 15.398317 0.390585 1.361577 -0.687891 -0.033897 -0.001614 0.017417 0.038145 0.003319 -0.018464 0.038734 0.022124 -0.042631 -0.051903 0.015676 0.036227 2.713480 4.059670 -0.314261 0.139012 2.015987 0.110937 2.064783 -0.002300 127 H 11.585042 9.788369 15.543855 0.063686 1.406176 0.10261831E+02 0.10909700E+03 2.187066 1.949610 -1.487026 2.142166 0.990477 4.441525 13.697113 0.414779 1.388998 -0.682560 0.027033 -0.020438 -0.019748 0.039224 -0.023730 -0.002462 -0.001162 0.029670 0.013928 -0.030446 0.004662 0.025784 2.350597 2.055751 -0.544384 -0.420172 2.478432 0.661894 2.517608 -0.000439 128 H -4.217910 10.676738 17.182282 0.134611 1.230855 0.95943857E+01 0.99040973E+02 1.950029 1.857759 -1.048864 2.393360 0.997221 3.580688 10.440969 0.439861 1.348941 -0.696316 0.027337 -0.015366 0.004385 0.031665 -0.012181 0.006511 0.012592 0.009616 -0.004801 -0.022029 0.007788 0.014241 1.985812 2.432415 -0.352015 0.040566 1.832528 0.086678 1.692492 -0.000408 129 H 5.765982 2.502106 0.137159 0.044845 2.505462 0.21369554E+02 0.27304644E+03 3.232625 2.840406 -1.825267 1.986991 0.988419 5.302675 17.955846 0.338585 1.415783 -0.678980 0.011042 0.024035 0.022292 0.034591 0.059646 0.001357 -0.006280 -0.031589 0.083087 -0.075783 0.027100 0.048682 3.368222 3.797514 0.009278 1.271356 2.561728 -0.269597 3.745424 0.004583 130 H 5.575892 4.066941 23.399325 0.125577 1.495634 0.12091817E+02 0.13401725E+03 2.349518 2.182207 -1.122810 2.347106 0.997070 3.995101 12.604605 0.374201 1.476834 -0.671768 0.019660 0.014538 -0.002126 0.024544 -0.000808 0.006939 -0.016669 0.010431 0.030549 -0.020005 -0.001465 0.021470 2.422727 2.375193 0.652529 -0.094911 2.752351 -0.533717 2.140636 0.000246 131 H 2.102945 2.440980 22.449188 0.124875 1.610267 0.13240920E+02 0.14997868E+03 2.459259 2.281000 -1.229003 2.300515 0.995417 4.065126 12.925365 0.366970 1.473546 -0.672784 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-0.383216 -0.122636 2.312755 0.368090 2.493314 -0.001143 173 H 1.287785 7.473717 5.892849 0.127053 1.046146 0.77703189E+01 0.76215305E+02 1.747952 1.666246 -0.978478 2.415644 0.997995 3.528075 10.080966 0.466049 1.339895 -0.696365 -0.017056 -0.019860 0.018787 0.032222 0.008478 -0.001043 -0.014476 0.012758 -0.010249 -0.019644 0.003298 0.016345 1.784863 1.764945 0.077126 -0.101552 1.770647 -0.441579 1.818998 0.000018 174 H 0.037658 8.451739 4.256917 0.048056 1.813530 0.14385016E+02 0.16598729E+03 2.555963 2.286947 -1.753113 2.017069 0.989918 4.856674 15.475611 0.389322 1.363431 -0.687469 -0.033122 0.001991 0.017361 0.037450 -0.003091 -0.019129 -0.038782 0.022302 -0.042928 -0.052175 0.015332 0.036844 2.726534 4.082733 0.316588 0.139904 2.023820 -0.111807 2.073049 -0.002346 175 H 3.022541 10.587086 3.074855 0.063304 1.408234 0.10282763E+02 0.10939482E+03 2.190757 1.952761 -1.492384 2.139700 0.990413 4.448151 13.730288 0.413999 1.390655 -0.682235 0.027779 0.020421 -0.019298 0.039510 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0.090347 1.528903 0.13306208E+02 0.15075738E+03 2.338596 2.242163 -1.384892 2.202585 0.992550 4.411139 13.983005 0.381567 1.416808 -0.680080 -0.000061 -0.012747 0.023527 0.026758 0.005075 -0.019743 0.008253 -0.008254 0.039283 -0.025071 -0.000028 0.025100 2.410481 1.833627 -0.071761 0.113552 2.642742 -0.251205 2.755074 -0.000024 182 H -3.097945 15.689100 8.501364 0.100762 1.364426 0.11477173E+02 0.12381504E+03 2.096854 2.032290 -1.008434 2.391977 0.996622 3.804653 11.314496 0.420726 1.349484 -0.696749 0.028110 0.018773 -0.015376 0.037135 0.001715 -0.011734 0.003658 -0.006540 -0.040986 -0.020145 0.009492 0.010653 2.130071 2.163329 0.319668 -0.358921 2.085517 -0.062504 2.141367 0.000386 183 H 10.810984 14.054989 8.628548 0.095875 1.340384 0.10943399E+02 0.11597597E+03 2.007856 1.930158 -1.161819 2.310537 0.995544 3.810305 11.017484 0.452715 1.276630 -0.710648 -0.024180 0.021353 0.011521 0.034254 -0.011276 0.000834 -0.004978 0.009337 0.020125 -0.016162 0.004577 0.011584 2.063929 2.167998 -0.266215 -0.372104 2.137179 0.054323 1.886610 0.000573 184 H 11.186023 12.885438 7.638509 0.095423 1.522401 0.12859605E+02 0.14201692E+03 2.213845 2.119359 -1.035445 2.373081 0.996587 3.860128 11.426333 0.423429 1.309823 -0.705488 -0.007549 -0.020930 -0.022861 0.031901 -0.003981 0.006733 -0.004873 -0.020821 0.004666 -0.014223 0.000524 0.013699 2.273269 1.962063 0.194183 0.042652 2.283381 0.430778 2.574364 0.000404 185 H 9.447837 12.600181 9.568711 0.126013 1.269969 0.98380111E+01 0.10220359E+03 1.992066 1.880376 -1.068352 2.371456 0.997782 3.638349 10.645969 0.437456 1.347762 -0.696407 -0.021124 0.011985 -0.020432 0.031739 -0.001381 0.000383 -0.017588 0.033071 -0.002312 -0.027676 0.010554 0.017123 2.032292 1.984313 -0.048921 0.199425 1.737545 -0.476452 2.375018 0.000467 186 H 8.255938 11.740337 11.329333 0.060392 2.161032 0.17519141E+02 0.21195714E+03 2.895556 2.548759 -1.554599 2.111628 0.989676 4.763366 15.445339 0.364078 1.390516 -0.685405 -0.037498 -0.013896 -0.023049 0.046157 0.025948 0.031675 -0.039575 0.041195 0.016759 -0.069159 0.024420 0.044739 3.137553 4.831749 0.357032 -0.156095 2.266856 -0.158542 2.314054 0.004247 187 H 11.509690 10.974220 13.284473 0.075311 1.296999 0.91904448E+01 0.94681588E+02 2.063415 1.841254 -1.208338 2.288802 0.993825 4.015211 12.035541 0.429788 1.383319 -0.685919 0.023002 -0.005799 0.036296 0.043360 -0.004634 0.001237 -0.006622 0.036014 0.023192 -0.023770 0.008395 0.015375 2.219496 1.931759 -0.230348 0.423994 1.717971 -0.540546 3.008759 0.000568 188 H -4.310387 11.736262 11.536319 0.114432 1.721870 0.13987380E+02 0.16050016E+03 2.507970 2.286580 -1.694058 2.066146 0.989012 4.522942 14.438969 0.380802 1.401741 -0.681752 0.015402 -0.010242 0.002824 0.018711 -0.022307 -0.000334 -0.015666 -0.009748 0.075778 -0.037175 0.004133 0.033042 2.629424 3.618526 -0.241300 -0.021005 2.029336 -0.182385 2.240409 0.002122 189 H -5.413243 14.572525 5.897837 0.105600 1.310811 0.10822855E+02 0.11432809E+03 1.985430 1.929684 -0.981702 2.405371 0.997075 3.671365 10.582489 0.449400 1.290214 -0.709100 -0.012023 -0.022048 -0.024309 0.034952 0.008873 -0.006542 0.004663 0.008332 0.013446 -0.014955 0.004657 0.010298 2.013027 1.681533 0.121601 0.197792 2.162476 0.271807 2.195073 0.000763 190 H -5.764307 15.738001 6.907826 0.105680 1.317666 0.10790838E+02 0.11388143E+03 1.981338 1.916028 -1.092452 2.349830 0.996451 3.734258 10.751233 0.454913 1.275792 -0.711245 -0.025650 0.020724 0.011889 0.035054 0.000383 -0.007326 -0.002615 0.002045 -0.046465 -0.017768 0.006685 0.011083 2.017304 1.972948 -0.381777 -0.207714 2.079269 0.051233 1.999694 0.000567 191 H -6.043447 16.728249 4.907798 0.124854 1.249522 0.95669457E+01 0.98465115E+02 1.947448 1.835467 -1.072627 2.364484 0.997870 3.617369 10.455126 0.450657 1.320538 -0.701608 -0.026375 -0.007537 0.008377 0.028682 0.003784 0.003199 -0.017072 0.024568 -0.015714 -0.025277 0.009762 0.015516 1.979522 2.224570 0.352638 -0.227636 1.884194 -0.400184 1.829802 0.001718 192 H -6.113663 18.252333 3.159645 0.035501 2.632051 0.22470774E+02 0.28948249E+03 3.271955 2.861695 -1.852522 1.961787 0.988748 5.403343 18.112290 0.347890 1.366658 -0.687992 -0.020924 -0.014159 -0.005024 0.025759 0.051733 -0.027183 0.001380 0.014870 0.010980 -0.059997 0.002021 0.057976 3.421638 4.261402 -0.444593 1.077910 2.711178 -0.512775 3.292333 0.007686 193 H -2.407814 18.941023 3.481345 0.033365 3.249397 0.28818763E+02 0.39541828E+03 3.795742 3.273377 -1.890344 1.948621 0.988580 5.678099 19.696430 0.320167 1.394274 -0.683988 0.007036 0.003110 0.014364 0.016294 -0.035133 0.058213 0.009424 -0.024638 -0.014807 -0.077027 0.017727 0.059300 4.003859 4.719301 1.367166 -0.744274 4.067264 -0.900098 3.225011 0.002611 194 H -2.200598 17.376188 5.169647 0.127427 1.381073 0.10895049E+02 0.11635456E+03 2.128227 1.998950 -1.132518 2.342997 0.996974 3.728439 11.137665 0.417009 1.375327 -0.691433 0.027763 -0.003135 0.014551 0.031502 0.005770 0.007859 -0.021628 0.024247 -0.023423 -0.031592 0.013155 0.018437 2.143524 2.642465 -0.150589 0.420203 1.844038 -0.250521 1.944070 0.005172 195 H -2.644129 14.006088 6.857950 0.095351 1.285817 0.10453509E+02 0.11017759E+03 1.990690 1.913082 -1.226937 2.277081 0.995351 3.925119 11.540812 0.442628 1.312914 -0.701493 0.024202 0.021059 -0.015834 0.035776 0.012730 -0.004115 0.007296 0.011489 0.003046 -0.018128 0.004644 0.013484 2.061608 2.050727 0.031986 -0.435802 2.151568 -0.108082 1.982530 0.000035 196 H -2.907852 12.999540 8.035024 0.087615 1.392913 0.11601755E+02 0.12697515E+03 2.178048 2.075881 -1.482107 2.154509 0.990297 4.389439 13.660459 0.401789 1.392876 -0.683213 0.005575 -0.013401 0.018292 0.023351 -0.000084 -0.009908 0.004382 -0.025453 -0.036953 -0.020069 0.000491 0.019578 2.266278 1.992742 -0.383218 0.122636 2.312765 -0.368090 2.493327 -0.001142 197 H -1.287827 12.901738 5.892849 0.127053 1.046144 0.77702956E+01 0.76214966E+02 1.747945 1.666240 -0.978480 2.415642 0.997995 3.528064 10.080904 0.466052 1.339888 -0.696366 0.017056 0.019860 0.018786 0.032222 0.008478 0.001043 0.014476 0.012757 -0.010250 -0.019643 0.003298 0.016345 1.784856 1.764938 0.077127 0.101552 1.770639 0.441577 1.818991 0.000018 198 H -0.037700 11.923716 4.256917 0.048055 1.813538 0.14385084E+02 0.16598825E+03 2.555968 2.286951 -1.753116 2.017066 0.989918 4.856683 15.475638 0.389322 1.363429 -0.687469 0.033123 -0.001991 0.017362 0.037450 -0.003092 0.019129 0.038783 0.022303 -0.042930 -0.052177 0.015333 0.036844 2.726540 4.082745 0.316591 -0.139903 2.023824 0.111807 2.073053 -0.002345 199 H -3.022583 9.788369 3.074855 0.063303 1.408245 0.10282864E+02 0.10939617E+03 2.190769 1.952771 -1.492396 2.139693 0.990413 4.448176 13.730390 0.413998 1.390656 -0.682235 -0.027779 -0.020421 -0.019298 0.039511 0.023384 0.002430 -0.001053 0.029648 0.014037 -0.030152 0.004678 0.025474 2.354742 2.059672 0.545654 0.421107 2.482494 0.663049 2.522059 -0.000473 200 H -4.344635 10.676738 4.713282 0.132839 1.235291 0.96295872E+01 0.99424181E+02 1.948062 1.855845 -1.021571 2.402118 0.997440 3.586427 10.434311 0.442298 1.341242 -0.697813 -0.027865 -0.015923 0.004195 0.032367 0.012280 -0.006777 0.012568 0.010351 -0.003552 -0.022322 0.008185 0.014137 1.983790 2.430402 0.351670 -0.040730 1.830387 0.086318 1.690580 -0.000417 201 C 5.005601 17.885574 12.869504 0.070648 29.676499 0.34865413E+03 0.79590788E+04 8.865461 6.495506 -0.129734 1.953802 0.999255 29.023763 89.430695 0.591256 0.453798 -1.015111 -0.069625 -0.007124 0.018953 0.072509 -0.054713 -0.004087 0.026058 -0.033044 0.098275 -0.074990 0.014055 0.060935 10.292461 8.710293 -1.723392 -1.847625 11.063318 -4.916664 11.103771 0.045100 202 C 4.906278 16.944636 13.888222 -0.306220 37.619957 0.48973414E+03 0.11988913E+05 9.974771 7.440048 0.081329 1.981732 0.999646 32.348999 98.266804 0.590288 0.423860 -1.048246 0.007838 0.020068 -0.036570 0.042444 -0.034872 0.007024 -0.020953 -0.001489 0.018242 -0.040198 -0.002723 0.042920 11.735782 8.598861 -1.102231 -1.924647 13.077275 -7.124361 13.531210 0.012030 203 C 3.830828 16.960529 14.704442 0.323645 30.493653 0.30909242E+03 0.66931041E+04 8.792709 6.023752 0.084421 2.057689 0.999470 24.033406 66.973353 0.642525 0.440227 -1.046314 -0.010803 -0.029526 0.038303 0.049554 0.005665 0.014758 -0.018346 -0.034650 0.020739 -0.031057 0.001421 0.029637 11.366543 7.765972 -2.511098 -0.092165 13.725300 -7.739376 12.608357 0.009396 204 C 2.871826 17.894132 14.437606 -0.295544 39.776056 0.48921412E+03 0.12010699E+05 10.453757 7.491567 0.006035 1.956725 0.999315 32.568294 100.097993 0.579908 0.430207 -1.041081 0.009696 0.010562 -0.016312 0.021717 0.021845 -0.039062 -0.018723 0.000998 0.013288 -0.038266 -0.016508 0.054774 12.650940 10.118596 -3.124143 -0.427274 15.135376 -7.386975 12.698848 0.029223 205 C 3.044786 18.774759 13.398689 0.085940 28.392123 0.33081425E+03 0.75276684E+04 8.793699 6.426768 -0.255293 1.919391 0.998481 29.601880 94.067108 0.574907 0.468201 -0.997264 0.070070 -0.024589 0.015369 0.075832 0.041557 -0.040828 0.053638 -0.101418 -0.028881 -0.099645 0.011547 0.088098 10.208780 8.996827 -1.977125 -1.492455 11.454758 -4.851491 10.174754 0.003548 206 C 4.688794 15.216797 16.099723 -0.078681 27.453030 0.37911604E+03 0.87846203E+04 8.379185 6.663503 -0.493151 1.842811 0.996824 29.705196 90.422469 0.601854 0.439202 -1.029614 -0.084827 0.044291 0.005589 0.095857 -0.031450 0.041454 -0.043336 -0.012623 -0.063653 -0.057494 -0.021091 0.078585 10.452580 6.540086 -0.753470 1.115571 12.764091 -4.610938 12.053563 0.000427 207 C 4.116307 14.314980 17.168566 0.093653 33.395802 0.39575885E+03 0.91642457E+04 10.007124 7.286868 -0.736809 1.801370 0.996554 26.804387 78.585146 0.525724 0.503133 -1.006629 0.004590 0.000064 -0.000934 0.004685 0.001505 -0.006908 0.004049 0.017026 -0.018005 -0.011508 -0.002403 0.013911 13.704427 9.895928 -0.922343 2.952724 15.831146 -0.369032 15.386206 -0.000232 208 C 2.969447 13.482031 16.617686 -0.083854 26.611561 0.36508599E+03 0.83373283E+04 8.043033 6.444528 -0.405398 1.873507 0.996709 29.003885 86.193224 0.628718 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0.39777917E+03 0.93942014E+04 9.634888 7.037416 -0.352986 1.866703 0.998740 30.668358 96.433763 0.555485 0.466891 -1.006902 0.073621 -0.027998 0.005751 0.078974 0.048848 -0.079321 0.061856 0.053401 -0.035269 -0.129236 0.036434 0.092802 11.588621 14.756343 2.249852 2.429522 7.262394 4.045276 12.747128 0.063029 212 C 2.525914 11.289632 12.420870 0.083728 30.127419 0.35138943E+03 0.79450923E+04 8.770009 6.443020 0.057361 2.019065 0.999613 27.665101 81.702173 0.611469 0.443018 -1.033070 -0.029504 0.035595 0.027660 0.053875 -0.023929 -0.031507 -0.022595 0.012269 0.070258 -0.054549 0.010154 0.044395 10.589665 12.586618 0.882608 1.699746 5.965830 3.533264 13.216546 0.002211 213 C 3.323938 11.759490 13.458041 -0.318206 41.191808 0.51531918E+03 0.12785522E+05 10.556511 7.654137 -0.162939 1.896992 0.999128 33.306478 102.081162 0.579051 0.426331 -1.046016 -0.020888 -0.015740 -0.019496 0.032621 -0.033183 0.011086 0.020214 0.038660 0.051862 -0.054452 0.024655 0.029797 12.952434 13.820320 0.526696 2.723396 8.163521 5.488168 16.873462 0.042589 214 C 3.502031 15.147521 18.344143 -0.091571 27.699556 0.40418849E+03 0.94235819E+04 8.264784 6.796416 -0.407776 1.868368 0.996705 29.234152 86.441364 0.613009 0.428556 -1.046190 0.079792 0.030662 0.012553 0.086397 0.048487 0.035112 0.041667 0.028003 -0.065108 -0.055339 -0.032101 0.087440 9.927453 6.662398 -0.035609 0.351316 11.325320 3.998549 11.794642 0.001271 215 C 4.447328 16.817086 19.786308 0.323992 29.256606 0.29737001E+03 0.63949220E+04 8.582458 5.933702 0.027960 2.038828 0.999563 24.111447 67.564453 0.641479 0.444003 -1.041209 0.010873 -0.034003 -0.038716 0.052662 0.001610 0.013310 0.017984 -0.055193 0.061813 -0.040878 0.002277 0.038601 10.921313 8.317041 0.721973 -0.214549 12.474860 7.795222 11.972038 0.014414 216 C 3.303377 17.130868 20.326964 -0.315561 37.347060 0.47976363E+03 0.11643506E+05 9.848840 7.351282 0.052852 1.968982 0.999710 32.113511 96.018647 0.597475 0.422406 -1.052849 -0.013454 0.037595 0.029526 0.049661 0.029463 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1.936247 0.999749 32.677366 98.535475 0.589807 0.421487 -1.053126 -0.004860 0.022317 0.013843 0.026708 -0.003927 -0.034778 0.047877 0.056810 -0.037279 -0.069754 0.006758 0.062996 12.203329 10.556266 1.774501 0.314980 13.568638 7.640922 12.485083 0.088138 220 C 5.243647 13.455543 17.652613 -0.075433 28.838668 0.38213791E+03 0.88574041E+04 8.674549 6.707835 -0.564316 1.824091 0.996463 29.503507 89.333071 0.598472 0.441546 -1.029966 -0.068629 -0.045363 0.054841 0.098870 0.026162 0.001763 -0.060703 -0.034541 0.000975 -0.060949 -0.012938 0.073887 11.248256 9.189828 -3.926221 3.436468 12.842605 -3.956917 11.712334 -0.000616 221 C 5.572450 11.959985 19.497775 0.319070 29.663267 0.32003595E+03 0.69996828E+04 8.641629 6.160809 0.027038 2.036662 0.999588 24.405176 68.639969 0.629678 0.444742 -1.042297 -0.024209 0.019591 -0.032080 0.044710 -0.016340 0.014781 -0.013498 -0.021103 0.053610 -0.029494 -0.004386 0.033880 11.032804 10.310793 -1.685937 3.637228 10.488051 -6.407864 12.299568 0.001401 222 C 6.882512 12.288029 19.625458 -0.310359 34.992228 0.48624520E+03 0.11802861E+05 9.339926 7.362323 0.143226 2.003990 0.999368 31.640018 93.633142 0.603627 0.418028 -1.058958 0.026287 -0.013289 0.012044 0.031823 0.005124 -0.024538 -0.035483 -0.021905 0.003437 -0.039753 -0.008814 0.048567 10.820836 13.088378 -1.349426 3.841828 8.203910 -4.241608 11.170221 -0.003325 223 C 7.624026 11.701624 20.622728 0.079391 29.037629 0.36048436E+03 0.82686603E+04 8.712559 6.642068 -0.290125 1.901433 0.998829 28.916960 88.285303 0.581843 0.458935 -1.015859 -0.056691 -0.039142 -0.014978 0.070500 -0.020697 -0.051971 -0.016325 0.023745 -0.054467 -0.064506 0.006498 0.058008 10.111694 12.325135 -0.008892 1.930868 7.548752 -3.902305 10.461196 -0.006842 224 C 5.889266 10.450163 21.309521 0.052581 28.935515 0.36779238E+03 0.84135932E+04 8.517198 6.588358 0.004778 1.996624 0.999076 28.316735 84.188832 0.604985 0.442571 -1.033057 0.028404 0.044451 -0.022555 0.057370 0.041499 -0.023444 0.025450 0.019026 0.037182 -0.064314 0.027360 0.036954 9.835739 10.860412 1.546558 1.381452 8.099523 -3.512226 10.547282 -0.001140 225 C 5.091240 10.981963 20.327712 -0.286863 36.073680 0.49074148E+03 0.11979629E+05 9.617360 7.465237 -0.166816 1.905998 0.998913 32.049430 96.163262 0.589182 0.425859 -1.050520 0.015382 -0.022717 0.015464 0.031493 0.029708 0.014699 0.002579 0.036718 -0.065287 -0.029137 -0.019502 0.048639 11.256047 10.039235 0.624111 1.908857 10.823748 -5.726776 12.905157 -0.006794 226 C 12.119357 2.489881 12.869504 0.070648 29.676189 0.34865064E+03 0.79589610E+04 8.865334 6.495427 -0.129656 1.953829 0.999255 29.023414 89.428726 0.591267 0.453791 -1.015117 0.069627 0.007128 0.018949 0.072510 -0.054720 0.004096 -0.026059 -0.033047 0.098298 -0.074999 0.014054 0.060945 10.292307 8.710178 -1.723380 1.847574 11.063196 4.916583 11.103547 0.045103 227 C 12.218680 3.430819 13.888222 -0.306221 37.619942 0.48973498E+03 0.11988932E+05 9.974746 7.440043 0.081334 1.981732 0.999646 32.349022 98.266703 0.590290 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0.33081547E+03 0.75277036E+04 8.793722 6.426782 -0.255297 1.919390 0.998481 29.601948 94.067399 0.574906 0.468201 -0.997263 -0.070069 0.024590 0.015371 0.075832 0.041557 0.040831 -0.053640 -0.101420 -0.028887 -0.099648 0.011548 0.088100 10.208820 8.996829 -1.977107 1.492453 11.454835 4.851546 10.174794 0.003552 231 C 12.436164 5.158658 16.099723 -0.078681 27.453046 0.37911632E+03 0.87846277E+04 8.379187 6.663506 -0.493152 1.842810 0.996824 29.705198 90.422454 0.601854 0.439202 -1.029614 0.084827 -0.044291 0.005589 0.095857 -0.031450 -0.041453 0.043336 -0.012623 -0.063655 -0.057494 -0.021091 0.078585 10.452582 6.540097 -0.753477 -1.115577 12.764129 4.610952 12.053521 0.000426 232 C 13.008651 6.060475 17.168566 0.093653 33.395780 0.39575936E+03 0.91642602E+04 10.007115 7.286870 -0.736810 1.801370 0.996554 26.804392 78.585166 0.525724 0.503132 -1.006629 -0.004590 -0.000064 -0.000934 0.004685 0.001505 0.006908 -0.004049 0.017026 -0.018005 -0.011508 -0.002403 0.013911 13.704393 9.895939 -0.922355 -2.952728 15.831106 0.369094 15.386134 -0.000233 233 C 14.155511 6.893424 16.617686 -0.083854 26.611550 0.36508609E+03 0.83373319E+04 8.043031 6.444530 -0.405401 1.873506 0.996709 29.003902 86.193311 0.628718 0.426598 -1.042463 -0.060651 0.033371 -0.058867 0.090871 -0.020717 0.014933 -0.049508 -0.021454 0.079685 -0.043718 -0.026245 0.069963 9.871837 8.133843 1.802956 -2.837588 9.915379 -3.083906 11.566290 0.000774 234 C -2.692067 8.113099 14.567782 0.311561 31.845267 0.32573741E+03 0.71531846E+04 9.053501 6.197361 0.124929 2.065534 0.999420 24.533346 69.054031 0.630808 0.442158 -1.044213 -0.030338 -0.016194 0.030085 0.045692 0.005980 -0.031052 -0.020324 -0.026177 0.063920 -0.039993 -0.006934 0.046927 11.932693 12.350738 2.243186 -4.090172 8.006945 -5.982259 15.440395 0.016703 235 C -1.328917 8.115136 14.624890 -0.308925 38.593155 0.49019955E+03 0.11960310E+05 10.049788 7.403137 0.086841 1.978097 0.999734 32.272812 96.735302 0.598752 0.419266 -1.054871 0.035132 0.007788 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7.654134 -0.162939 1.896992 0.999128 33.306514 102.081257 0.579051 0.426331 -1.046017 0.020889 0.015739 -0.019496 0.032621 -0.033184 -0.011086 -0.020215 0.038665 0.051866 -0.054455 0.024657 0.029798 12.952434 13.820328 0.526694 -2.723397 8.163520 -5.488168 16.873455 0.042590 239 C 13.622927 5.227934 18.344143 -0.091571 27.699451 0.40418787E+03 0.94235554E+04 8.264742 6.796400 -0.407752 1.868376 0.996705 29.234027 86.440684 0.613012 0.428554 -1.046191 -0.079792 -0.030662 0.012554 0.086398 0.048486 -0.035112 -0.041668 0.028000 -0.065101 -0.055337 -0.032101 0.087439 9.927371 6.662376 -0.035622 -0.351305 11.325216 -3.998474 11.794523 0.001270 240 C 12.677630 3.558369 19.786308 0.323994 29.255632 0.29736044E+03 0.63946550E+04 8.582257 5.933601 0.027972 2.038841 0.999563 24.110878 67.562200 0.641486 0.444002 -1.041212 -0.010866 0.034007 -0.038717 0.052665 0.001612 -0.013310 -0.017976 -0.055185 0.061801 -0.040873 0.002282 0.038590 10.921018 8.316821 0.721950 0.214537 12.474528 -7.794977 11.971703 0.014416 241 C 13.821581 3.244587 20.326964 -0.315556 37.345623 0.47974458E+03 0.11642916E+05 9.848586 7.351141 0.052875 1.968997 0.999710 32.112665 96.015244 0.597481 0.422407 -1.052850 0.013450 -0.037584 0.029514 0.049644 0.029456 -0.014617 -0.024627 0.047138 -0.035402 -0.042343 -0.010500 0.052843 11.591733 9.812401 -0.424029 1.439960 11.940541 -7.450701 13.022258 0.042859 242 C 13.860970 2.291424 21.364634 0.039728 30.319918 0.36303214E+03 0.83341165E+04 8.838916 6.530848 -0.057231 1.966239 0.999524 29.307195 89.246243 0.605573 0.440581 -1.027221 -0.073631 0.013071 -0.027133 0.079552 0.036657 -0.007439 0.003491 0.047813 -0.001565 -0.044503 -0.000055 0.044558 10.185961 9.923265 0.607354 1.062377 9.975029 -5.370080 10.659590 0.117365 243 C 11.732334 1.900622 21.194806 0.094659 26.187268 0.30406938E+03 0.67171956E+04 8.079739 5.992523 -0.061040 1.987148 0.999322 28.042672 85.387650 0.626055 0.442872 -1.019898 0.059454 0.023355 -0.019989 0.066932 -0.005155 0.016779 0.046089 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0.11745467E+05 9.317109 7.344605 0.149507 2.006539 0.999381 31.585428 93.403098 0.604836 0.417622 -1.059287 -0.024445 -0.013479 -0.013188 0.030874 -0.006597 -0.026383 0.035494 -0.020116 0.003852 -0.040356 -0.009492 0.049849 10.792487 13.048911 1.339339 3.823449 8.186198 4.232310 11.142351 -0.003257 323 C 9.500926 11.701624 16.784272 0.080115 29.063552 0.36100333E+03 0.82835731E+04 8.719862 6.649458 -0.296082 1.899539 0.998790 28.927648 88.335028 0.581175 0.459296 -1.015656 0.054861 -0.039315 0.014358 0.069004 0.020323 -0.052521 0.015084 0.026734 -0.053783 -0.063789 0.004201 0.059588 10.119493 12.325586 0.013401 1.935001 7.556838 3.908886 10.476054 -0.006738 324 C 11.235691 10.450163 16.097479 0.054309 28.864105 0.36666010E+03 0.83799358E+04 8.498135 6.574394 0.011178 1.999179 0.999141 28.267083 83.960050 0.606248 0.442058 -1.033516 -0.028898 0.045308 0.023058 0.058477 -0.041754 -0.024063 -0.026199 0.020682 0.034865 -0.065211 0.027337 0.037874 9.812918 10.833463 -1.541264 1.379291 8.082308 3.504346 10.522983 -0.001034 325 C 12.033715 10.981963 17.079288 -0.289926 36.205647 0.49297678E+03 0.12048466E+05 9.639621 7.481102 -0.168730 1.904368 0.998872 32.123831 96.459069 0.588660 0.425732 -1.050547 -0.017559 -0.022547 -0.015461 0.032492 -0.030923 0.013153 -0.003442 0.036233 -0.062886 -0.028022 -0.020774 0.048795 11.283915 10.061492 -0.624305 1.914520 10.851664 5.743708 12.938589 -0.006717 326 C 5.005632 2.489881 24.537496 0.067584 29.760233 0.34987654E+03 0.79947313E+04 8.885471 6.510137 -0.134791 1.951701 0.999220 29.079731 89.674269 0.590093 0.454252 -1.014761 -0.071940 0.007501 -0.019488 0.074909 0.053482 0.001247 0.025103 -0.036391 0.104602 -0.075661 0.016819 0.058842 10.316751 8.725105 1.726954 1.848791 11.093344 -4.932892 11.131803 0.045219 327 C 4.906305 3.430819 23.518778 -0.304887 37.590962 0.48919071E+03 0.11972434E+05 9.972600 7.438715 0.075095 1.980306 0.999636 32.325403 98.186069 0.590001 0.424179 -1.048036 0.008615 -0.018917 0.035321 0.040983 0.033742 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2.969461 6.893424 20.789314 -0.082149 26.567623 0.36434470E+03 0.83169243E+04 8.038367 6.441249 -0.405259 1.873914 0.996698 28.978076 86.123954 0.628343 0.427031 -1.042105 0.059271 0.030649 0.056564 0.087475 0.020599 0.012718 0.048175 -0.019462 0.078774 -0.043955 -0.023516 0.067471 9.865137 8.130596 -1.799249 -2.835770 9.906905 3.077241 11.557909 0.000763 334 C 2.692033 8.113099 22.839218 0.311306 31.881772 0.32617237E+03 0.71658031E+04 9.063027 6.203513 0.145445 2.072050 0.999369 24.552195 69.143201 0.630128 0.442445 -1.043945 0.031200 -0.015538 -0.029884 0.045912 -0.006446 -0.030982 0.021430 -0.026317 0.063647 -0.039999 -0.007775 0.047775 11.945863 12.366064 -2.246308 -4.096270 8.015072 5.988748 15.456452 0.016657 335 C 1.328883 8.115136 22.782110 -0.311181 38.670169 0.49139202E+03 0.11996860E+05 10.063427 7.412281 0.087401 1.977908 0.999714 32.310490 96.882819 0.598356 0.419283 -1.054846 -0.034068 0.007300 0.026865 0.043996 0.003445 0.034470 0.043017 0.033869 0.009574 -0.057396 -0.000869 0.058264 12.253776 15.427259 -2.895310 -4.641409 7.715970 4.742479 13.618099 0.015905 336 C 0.623332 8.627375 23.846214 0.034010 33.181535 0.39693079E+03 0.93696948E+04 9.625200 7.029290 -0.351816 1.867155 0.998691 30.650531 96.372585 0.555848 0.466809 -1.006889 0.074747 0.027992 -0.006159 0.080054 -0.049142 0.079129 0.061154 0.052819 -0.035163 -0.128722 0.036258 0.092464 11.577366 14.751023 -2.248001 -2.426935 7.253324 4.037813 12.727751 0.062822 337 C 2.525919 9.085823 0.048130 0.083223 30.090904 0.35091262E+03 0.79307383E+04 8.758301 6.434914 0.063308 2.021113 0.999603 27.646945 81.600582 0.612454 0.442505 -1.033484 -0.030473 -0.034915 -0.028246 0.054272 0.023978 0.034304 -0.022836 0.009876 0.070703 -0.056230 0.009600 0.046630 10.574612 12.568374 -0.880202 -1.693602 5.957821 3.527672 13.197640 0.002151 338 C 3.323945 8.615965 23.948959 -0.317495 41.209275 0.51562758E+03 0.12796407E+05 10.564109 7.660205 -0.168312 1.895391 0.999102 33.317522 102.162330 0.578333 0.426752 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0.11686055E+05 9.866585 7.364450 0.052725 1.968226 0.999715 32.158245 96.216257 0.596566 0.422713 -1.052572 -0.014583 -0.038401 -0.029298 0.050454 -0.029532 -0.014582 0.025085 0.046333 -0.035406 -0.042542 -0.010317 0.052859 11.613126 9.828985 0.427330 1.445210 11.962932 7.465722 13.047461 0.042847 342 C 3.264020 2.291424 16.042366 0.040635 30.218615 0.36149412E+03 0.82893388E+04 8.817026 6.514923 -0.052118 1.968679 0.999522 29.241854 88.973104 0.606651 0.440300 -1.027467 0.073183 0.013866 0.028246 0.079661 -0.036895 -0.006254 -0.002401 0.048408 -0.002582 -0.044293 -0.000680 0.044974 10.159782 9.903034 -0.603515 1.063289 9.946062 5.352507 10.630249 0.117296 343 C 5.392659 1.900622 16.212194 0.094923 26.194732 0.30413950E+03 0.67195763E+04 8.084570 5.996009 -0.069262 1.984697 0.999334 28.048941 85.430485 0.625394 0.443285 -1.019593 -0.057532 0.022319 0.019768 0.064798 0.006391 0.016085 -0.045103 -0.026525 -0.028671 -0.049742 -0.002009 0.051751 9.262426 9.076258 -0.857810 0.594239 9.610726 4.873865 9.100294 0.019977 344 C 5.536507 2.855416 17.236148 -0.321767 39.707492 0.50754354E+03 0.12495476E+05 10.267596 7.550172 -0.030817 1.936610 0.999715 32.637137 98.368438 0.590684 0.421184 -1.053341 -0.004775 -0.022854 -0.014370 0.027416 0.003595 0.037311 0.047308 0.059063 -0.036244 -0.070461 0.005213 0.065248 12.179660 10.543300 -1.769167 -0.310383 13.537553 7.621633 12.458128 0.088102 345 C 5.243661 6.919912 19.754387 -0.076260 28.843352 0.38222246E+03 0.88594520E+04 8.673457 6.707146 -0.563034 1.824413 0.996484 29.509380 89.338058 0.598721 0.441358 -1.030123 -0.070101 0.043748 -0.054135 0.098786 -0.024956 -0.003592 -0.061440 -0.032009 -0.000026 -0.062264 -0.010810 0.073074 11.246427 9.188461 3.924864 -3.435825 12.839986 -3.957084 11.710835 -0.000635 346 C 5.572458 8.415470 17.909225 0.317979 29.710036 0.32058416E+03 0.70148790E+04 8.649937 6.165827 0.023445 2.035168 0.999621 24.432203 68.738266 0.629442 0.444705 -1.042288 -0.027172 -0.020129 0.033805 0.047815 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1.999181 0.999141 28.266974 83.959681 0.606247 0.442059 -1.033516 0.028899 -0.045306 0.023057 0.058476 -0.041752 0.024065 0.026203 0.020679 0.034866 -0.065211 0.027340 0.037871 9.812894 10.833435 -1.541259 -1.379286 8.082297 -3.504337 10.522950 -0.001033 350 C 5.091243 9.393492 17.079288 -0.289924 36.205444 0.49297372E+03 0.12048371E+05 9.639589 7.481082 -0.168728 1.904370 0.998872 32.123690 96.458534 0.588661 0.425732 -1.050547 0.017557 0.022547 -0.015460 0.032490 -0.030920 -0.013152 0.003445 0.036230 -0.062882 -0.028016 -0.020776 0.048792 11.283873 10.061451 -0.624303 -1.914508 10.851644 -5.743685 12.938523 -0.006716 351 C 3.556857 2.489881 12.068496 0.070653 29.675506 0.34864481E+03 0.79587712E+04 8.865195 6.495384 -0.129598 1.953853 0.999255 29.022586 89.425002 0.591270 0.453793 -1.015119 0.069609 0.007112 -0.018953 0.072493 -0.054673 -0.004094 0.026050 -0.033005 0.098186 -0.074931 0.014028 0.060903 10.292088 8.710075 -1.723347 -1.847523 11.062941 -4.916401 11.103248 0.045354 352 C 3.656180 3.430819 11.049778 -0.306219 37.619519 0.48973211E+03 0.11988850E+05 9.974696 7.440051 0.081332 1.981735 0.999646 32.348821 98.266179 0.590286 0.423862 -1.048245 -0.007835 -0.020063 0.036565 0.042437 -0.034866 0.007016 -0.020958 -0.001507 0.018214 -0.040191 -0.002726 0.042917 11.735586 8.598943 -1.102311 -1.924623 13.077033 -7.124036 13.530782 0.012195 353 C 4.731630 3.414926 10.233558 0.323645 30.493086 0.30908809E+03 0.66929846E+04 8.792589 6.023705 0.084440 2.057699 0.999470 24.033206 66.972595 0.642528 0.440227 -1.046314 0.010800 0.029528 -0.038304 0.049555 0.005663 0.014755 -0.018340 -0.034656 0.020737 -0.031054 0.001422 0.029632 11.366294 7.766018 -2.511175 -0.092156 13.724976 -7.739028 12.607889 0.009349 354 C 5.690632 2.481323 10.500394 -0.295540 39.776144 0.48921603E+03 0.12010811E+05 10.453882 7.491647 0.006006 1.956718 0.999315 32.568569 100.100569 0.579895 0.430215 -1.041071 -0.009703 -0.010564 0.016302 0.021714 0.021864 -0.039054 -0.018707 0.000945 0.013394 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0.34603171E+03 0.74413612E+04 8.368555 5.747574 0.440020 2.280239 0.999018 22.262082 55.119593 0.795582 0.358001 -1.141221 0.160019 -0.030992 -0.070015 0.177394 -0.085401 0.046649 -0.108317 -0.076209 -0.030379 -0.103379 -0.069618 0.172997 11.394805 5.863736 -2.406786 1.665992 14.934282 -9.007007 13.386398 0.001081 434 O 3.520017 12.737919 15.529142 -0.192985 36.711336 0.39597598E+03 0.88513007E+04 9.223862 6.296900 0.308316 2.237641 0.997682 22.892434 58.735438 0.729713 0.375505 -1.122078 -0.162407 0.047783 0.046174 0.175474 -0.005599 0.020030 0.122467 -0.054915 0.299593 -0.106450 -0.069923 0.176373 12.771017 8.948228 2.940503 5.686465 11.124228 8.209027 18.240594 0.001688 435 O 4.694101 15.922196 18.823202 -0.202898 33.180579 0.36170412E+03 0.78545140E+04 8.468640 5.871375 0.433390 2.275602 0.998711 22.467326 55.655965 0.789192 0.357402 -1.143224 -0.156863 0.010328 0.042508 0.162849 0.082310 0.051268 0.117435 -0.024310 -0.049225 -0.119626 -0.053373 0.172999 11.400147 5.911470 1.274810 1.261894 14.473359 9.199409 13.815611 0.000585 436 O 4.723049 12.479151 18.605494 -0.197406 32.611915 0.36620492E+03 0.80069694E+04 8.406302 5.967435 0.253845 2.213299 0.998079 22.727744 57.193656 0.768209 0.364655 -1.133221 0.163105 0.067836 -0.026947 0.178693 -0.001173 0.021947 -0.141659 -0.082861 0.172881 -0.112629 -0.067150 0.179779 11.312401 8.042586 -3.802548 4.628635 12.125495 -7.617665 13.769124 0.000316 437 O 13.489868 4.222609 15.748098 -0.189570 32.576029 0.34603162E+03 0.74413588E+04 8.368553 5.747574 0.440012 2.280236 0.999018 22.262085 55.119603 0.795582 0.358001 -1.141221 -0.160019 0.030992 -0.070014 0.177394 -0.085401 -0.046650 0.108317 -0.076209 -0.030379 -0.103379 -0.069618 0.172997 11.394802 5.863742 -2.406801 -1.665998 14.934321 9.006999 13.386344 0.001080 438 O 13.604941 7.637536 15.529142 -0.192984 36.711353 0.39597633E+03 0.88513109E+04 9.223864 6.296903 0.308313 2.237640 0.997682 22.892442 58.735475 0.729712 0.375505 -1.122078 0.162407 -0.047783 0.046174 0.175474 -0.005599 -0.020030 -0.122467 -0.054915 0.299592 -0.106450 -0.069923 0.176373 12.771009 8.948235 2.940500 -5.686465 11.124220 -8.209014 18.240573 0.001689 439 O 12.430857 4.453259 18.823202 -0.202899 33.179474 0.36169365E+03 0.78542180E+04 8.468410 5.871258 0.433459 2.275628 0.998711 22.467136 55.654982 0.789208 0.357399 -1.143229 0.156864 -0.010328 0.042508 0.162850 0.082310 -0.051267 -0.117436 -0.024309 -0.049223 -0.119627 -0.053373 0.173000 11.399776 5.911330 1.274766 -1.261850 14.472869 -9.199041 13.815131 0.000583 440 O 12.401909 7.896304 18.605494 -0.197406 32.611943 0.36620518E+03 0.80069765E+04 8.406307 5.967437 0.253836 2.213295 0.998079 22.727755 57.193693 0.768209 0.364655 -1.133221 -0.163105 -0.067836 -0.026946 0.178693 -0.001173 -0.021947 0.141659 -0.082861 0.172882 -0.112629 -0.067149 0.179779 11.312409 8.042590 -3.802545 -4.628643 12.125481 7.617673 13.769154 0.000316 441 O 12.197615 4.222609 3.279098 -0.192898 32.665055 0.34707691E+03 0.74693249E+04 8.382439 5.754938 0.448494 2.282342 0.999012 22.297349 55.223750 0.795360 0.357838 -1.141372 0.159163 0.031251 -0.068656 0.176134 0.084554 0.045242 0.107090 -0.074418 -0.031468 -0.102854 -0.067725 0.170579 11.416750 5.872890 2.412226 1.669610 14.965460 9.027273 13.411901 0.001078 442 O 12.082528 7.637536 3.060142 -0.191405 36.594688 0.39469729E+03 0.88140440E+04 9.198864 6.282249 0.315159 2.240049 0.997701 22.863783 58.599572 0.731472 0.374971 -1.122675 -0.162916 -0.048241 0.047670 0.176469 0.005403 0.019131 -0.123212 -0.055183 0.301226 -0.106476 -0.070843 0.177319 12.732989 8.924258 -2.929378 5.666540 11.090458 -8.180800 18.184250 0.001675 443 O 13.256625 4.453259 6.354202 -0.200802 33.137646 0.36116160E+03 0.78400235E+04 8.463328 5.868476 0.422611 2.272577 0.998669 22.446620 55.600462 0.789060 0.357586 -1.143044 -0.158047 -0.009827 0.042060 0.163843 -0.082668 0.051537 -0.117130 -0.024201 -0.053510 -0.119712 -0.053487 0.173198 11.391865 5.908028 -1.273216 1.260089 14.463229 -9.191488 13.804337 0.000595 444 O 13.285559 7.896304 6.136494 -0.197320 32.654158 0.36662950E+03 0.80191229E+04 8.415244 5.972492 0.260448 2.215098 0.998090 22.735722 57.236748 0.767523 0.364851 -1.132992 0.162672 -0.068483 -0.027586 0.178643 0.000906 0.021392 0.141479 -0.083816 0.173746 -0.112145 -0.067678 0.179823 11.325955 8.050338 3.808002 4.634447 12.141391 7.629197 13.786136 0.000331 445 O 4.927343 16.152846 3.279098 -0.192898 32.665347 0.34707972E+03 0.74694039E+04 8.382504 5.754972 0.448493 2.282342 0.999012 22.297386 55.223987 0.795355 0.357840 -1.141371 -0.159163 -0.031251 -0.068656 0.176134 0.084554 -0.045242 -0.107090 -0.074417 -0.031467 -0.102855 -0.067725 0.170580 11.416859 5.872921 2.412225 -1.669621 14.965540 -9.027385 13.412115 0.001077 446 O 5.042430 12.737919 3.060142 -0.191406 36.594730 0.39469714E+03 0.88140395E+04 9.198875 6.282247 0.315161 2.240049 0.997701 22.863781 58.599555 0.731472 0.374971 -1.122675 0.162916 0.048241 0.047670 0.176469 0.005403 -0.019131 0.123212 -0.055183 0.301226 -0.106476 -0.070843 0.177320 12.733036 8.924264 -2.929396 -5.666559 11.090511 8.180858 18.184334 0.001675 447 O 3.868333 15.922196 6.354202 -0.200796 33.140095 0.36118436E+03 0.78406663E+04 8.463840 5.868731 0.422461 2.272522 0.998669 22.447022 55.602574 0.789026 0.357594 -1.143033 0.158044 0.009827 0.042060 0.163840 -0.082668 -0.051537 0.117129 -0.024202 -0.053513 -0.119710 -0.053487 0.173197 11.392697 5.908342 -1.273326 -1.260198 14.464332 9.192318 13.805418 0.000590 448 O 3.839399 12.479151 6.136494 -0.197320 32.654140 0.36662946E+03 0.80191223E+04 8.415243 5.972494 0.260461 2.215103 0.998090 22.735707 57.236719 0.767523 0.364851 -1.132992 -0.162672 0.068483 -0.027586 0.178643 0.000906 -0.021392 -0.141479 -0.083816 0.173745 -0.112144 -0.067679 0.179823 11.325955 8.050338 3.808016 -4.634437 12.141443 -7.629193 13.786085 0.000331 449 O -3.635157 16.152846 21.658902 -0.192898 32.665190 0.34707794E+03 0.74693541E+04 8.382470 5.754951 0.448486 2.282339 0.999012 22.297370 55.223862 0.795358 0.357839 -1.141372 -0.159163 -0.031251 0.068656 0.176134 0.084553 0.045243 0.107090 -0.074418 -0.031469 -0.102853 -0.067726 0.170579 11.416813 5.872917 2.412251 1.669617 14.965601 9.027339 13.411921 0.001063 450 O -3.520070 12.737919 21.877858 -0.191405 36.594580 0.39469687E+03 0.88140319E+04 9.198840 6.282245 0.315160 2.240049 0.997701 22.863775 58.599534 0.731472 0.374971 -1.122675 0.162916 0.048241 -0.047670 0.176469 0.005403 0.019132 -0.123212 -0.055183 0.301225 -0.106476 -0.070843 0.177319 12.732915 8.924228 -2.929351 5.666505 11.090384 -8.180720 18.184134 0.001670 451 O -4.694167 15.922196 18.583798 -0.200805 33.136299 0.36115071E+03 0.78397167E+04 8.463034 5.868356 0.422679 2.272601 0.998670 22.446432 55.599483 0.789076 0.357582 -1.143048 0.158048 0.009827 -0.042060 0.163844 -0.082672 0.051533 -0.117130 -0.024204 -0.053510 -0.119713 -0.053486 0.173199 11.391307 5.907844 -1.273119 1.260013 14.462393 -9.190893 13.803684 0.000576 452 O -4.723101 12.479151 18.801506 -0.197321 32.653815 0.36662579E+03 0.80190172E+04 8.415166 5.972447 0.260457 2.215102 0.998090 22.735670 57.236423 0.767529 0.364849 -1.132994 -0.162673 0.068483 0.027586 0.178643 0.000906 0.021391 0.141479 -0.083816 0.173747 -0.112144 -0.067679 0.179823 11.325841 8.050257 3.807925 4.634397 12.141201 7.629115 13.786065 0.000321 453 O 3.635115 4.222609 21.658902 -0.192898 32.665124 0.34707740E+03 0.74693388E+04 8.382458 5.754946 0.448500 2.282344 0.999012 22.297353 55.223790 0.795358 0.357839 -1.141372 0.159163 0.031251 0.068656 0.176134 0.084553 -0.045242 -0.107091 -0.074418 -0.031468 -0.102854 -0.067726 0.170580 11.416791 5.872901 2.412226 -1.669607 14.965519 -9.027323 13.411953 0.001063 454 O 3.520028 7.637536 21.877858 -0.191406 36.594467 0.39469554E+03 0.88139926E+04 9.198817 6.282229 0.315170 2.240053 0.997701 22.863747 58.599386 0.731474 0.374970 -1.122675 -0.162917 -0.048241 -0.047670 0.176470 0.005402 -0.019132 0.123212 -0.055183 0.301226 -0.106476 -0.070843 0.177319 12.732892 8.924197 -2.929345 -5.666486 11.090372 8.180716 18.184108 0.001670 455 O 4.694125 4.453259 18.583798 -0.200801 33.137741 0.36116407E+03 0.78400939E+04 8.463335 5.868505 0.422589 2.272569 0.998669 22.446670 55.600724 0.789056 0.357587 -1.143042 -0.158047 -0.009827 -0.042060 0.163842 -0.082672 -0.051534 0.117130 -0.024204 -0.053512 -0.119712 -0.053487 0.173199 11.391798 5.908027 -1.273186 -1.260077 14.463054 9.191383 13.804313 0.000572 456 O 4.723059 7.896304 18.801506 -0.197321 32.653710 0.36662491E+03 0.80189924E+04 8.415145 5.972439 0.260469 2.215106 0.998090 22.735645 57.236324 0.767530 0.364849 -1.132994 0.162673 -0.068483 0.027586 0.178643 0.000906 -0.021391 -0.141479 -0.083816 0.173747 -0.112144 -0.067679 0.179823 11.325804 8.050231 3.807916 -4.634368 12.141195 -7.629081 13.785984 0.000320 457 O 4.927368 4.222609 9.189902 -0.189569 32.575669 0.34602955E+03 0.74413015E+04 8.368479 5.747556 0.440055 2.280253 0.999018 22.261989 55.119279 0.795584 0.358001 -1.141221 -0.160019 0.030991 0.070014 0.177394 -0.085402 0.046648 -0.108315 -0.076216 -0.030375 -0.103378 -0.069618 0.172996 11.394620 5.863718 -2.406821 1.666015 14.934076 -9.006788 13.386066 0.001064 458 O 5.042441 7.637536 9.408858 -0.192984 36.711372 0.39597681E+03 0.88513253E+04 9.223867 6.296910 0.308315 2.237641 0.997682 22.892445 58.735516 0.729711 0.375506 -1.122078 0.162407 -0.047783 -0.046174 0.175475 -0.005599 0.020031 0.122466 -0.054917 0.299595 -0.106449 -0.069924 0.176373 12.771007 8.948228 2.940475 5.686432 11.124243 8.209033 18.240551 0.001685 459 O 3.868357 4.453259 6.114798 -0.202898 33.180858 0.36170700E+03 0.78545948E+04 8.468694 5.871406 0.433373 2.275596 0.998711 22.467374 55.656212 0.789188 0.357403 -1.143223 0.156863 -0.010328 -0.042508 0.162848 0.082310 0.051267 0.117434 -0.024311 -0.049225 -0.119625 -0.053373 0.172999 11.400216 5.911522 1.274847 1.261927 14.473476 9.199474 13.815650 0.000583 460 O 3.839409 7.896304 6.332506 -0.197405 32.612124 0.36620733E+03 0.80070381E+04 8.406349 5.967464 0.253833 2.213294 0.998079 22.727784 57.193883 0.768206 0.364656 -1.133220 -0.163105 -0.067836 0.026946 0.178693 -0.001173 0.021947 -0.141659 -0.082861 0.172881 -0.112629 -0.067149 0.179779 11.312452 8.042638 -3.802586 4.628661 12.125578 -7.617697 13.769141 0.000321 461 O -4.927410 16.152846 9.189902 -0.189568 32.575623 0.34602903E+03 0.74412872E+04 8.368467 5.747549 0.440046 2.280250 0.999018 22.261988 55.119252 0.795585 0.358001 -1.141221 0.160019 -0.030991 0.070014 0.177393 -0.085402 -0.046648 0.108314 -0.076216 -0.030376 -0.103377 -0.069619 0.172996 11.394596 5.863720 -2.406837 -1.666016 14.934096 9.006758 13.385971 0.001064 462 O -5.042483 12.737919 9.408858 -0.192984 36.711417 0.39597763E+03 0.88513497E+04 9.223876 6.296920 0.308309 2.237639 0.997682 22.892461 58.735607 0.729710 0.375506 -1.122077 -0.162407 0.047783 -0.046174 0.175475 -0.005599 -0.020031 -0.122466 -0.054918 0.299594 -0.106449 -0.069924 0.176373 12.771000 8.948247 2.940473 -5.686436 11.124228 -8.209011 18.240526 0.001685 463 O -3.868399 15.922196 6.114798 -0.202901 33.178858 0.36168820E+03 0.78540636E+04 8.468278 5.871197 0.433500 2.275642 0.998711 22.467034 55.654450 0.789216 0.357396 -1.143232 -0.156865 0.010328 -0.042509 0.162851 0.082311 -0.051267 -0.117436 -0.024310 -0.049223 -0.119627 -0.053373 0.173000 11.399545 5.911269 1.274762 -1.261843 14.472578 -9.198807 13.814787 0.000583 464 O -3.839451 12.479151 6.332506 -0.197405 32.612208 0.36620806E+03 0.80070584E+04 8.406364 5.967470 0.253819 2.213289 0.998079 22.727809 57.193972 0.768205 0.364656 -1.133220 0.163105 0.067836 0.026946 0.178692 -0.001172 -0.021947 0.141659 -0.082861 0.172881 -0.112630 -0.067149 0.179778 11.312478 8.042657 -3.802584 -4.628684 12.125556 7.617721 13.769220 0.000320 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 4.580519 The total net atomic charge of the unit cell is -0.000004 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= 423867 The rms potential error without charges in kcal/mol is= 5.90598 The rms potential error with partial charges in kcal/mol is= 1.61255 The RRMSE value at monopole order= 0.27304 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.60119 The RRMSE value at monopole order with cloud penetration is= 0.27111 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.68765 The RRMSE value at dipole order= 0.11643 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.67147 The RRMSE value at dipole order with cloud penetration= 0.11369 ****************************************************** 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.