136 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.859700 0.000000 0.000000 }, { 0.000000 15.120700 0.000000 }, { 0.000000 0.000000 23.516000 }] Cd 4.723368 5.445418 9.054836 0.999192 Cd 3.247074 3.518133 11.761292 1.004963 Cd 11.153218 9.675282 14.461164 0.999184 Cd 9.676924 11.602567 11.754708 1.004963 Cd 4.723368 2.114932 20.812836 0.999189 Cd 3.247074 4.042217 0.003292 1.004963 Cd 11.153218 13.005768 2.703164 0.999184 Cd 9.676924 11.078483 -0.003292 1.004963 H 0.447518 7.557326 11.701562 0.127786 H 12.136985 9.551746 8.501034 0.136549 H 1.599747 6.296259 7.974276 0.113805 H 12.263010 9.184313 4.597378 0.118016 H -0.005144 7.684340 0.837170 0.128913 H 1.509729 5.853223 3.969501 0.120438 H 6.877368 7.563374 11.814438 0.127786 H 5.707135 5.568954 15.014966 0.136550 H 8.029597 8.824441 15.541724 0.113805 H 5.833160 5.936387 18.918622 0.118016 H 6.424706 7.436360 22.678830 0.128913 H 7.939579 9.267477 19.546499 0.120438 H 0.447518 0.003024 23.459562 0.127786 H 12.136985 13.129304 20.259034 0.136549 H 1.599747 1.264091 19.732276 0.113806 H 12.263010 13.496737 16.355378 0.118016 H -0.005144 14.996710 12.595170 0.128912 H 1.509729 1.707127 15.727501 0.120439 H 6.877368 -0.003024 0.056438 0.127786 H 5.707135 1.991396 3.256966 0.136549 H 8.029597 13.856609 3.783724 0.113805 H 5.833160 1.623963 7.160622 0.118016 H 6.424706 0.123990 10.920830 0.128913 H 7.939579 13.413573 7.788499 0.120439 C 1.889090 5.612804 10.579848 0.581360 C 1.167661 6.709055 9.940213 -0.032032 C 0.437230 7.654098 10.777383 -0.103252 C 12.617938 8.646016 10.224757 0.005234 C 11.848928 9.581988 11.097200 0.629394 C 12.580645 8.816880 8.860829 -0.142126 C 0.344640 7.897542 8.004846 0.167531 C 1.122652 6.866310 8.531605 -0.188754 C 0.487383 7.478698 4.526830 0.163817 C 12.623082 8.555292 4.016533 -0.174838 C 12.426328 8.703475 2.596166 -0.023499 C 11.657318 9.816358 2.036486 0.645799 C 0.141457 7.649562 1.754294 -0.099058 C 0.870602 6.637987 2.248130 0.002575 C 1.646042 5.664214 1.347467 0.623121 C 1.019774 6.563896 3.623816 -0.158253 C 8.318940 9.507896 12.936152 0.581360 C 7.597511 8.411645 13.575787 -0.032032 C 6.867080 7.466602 12.738617 -0.103252 C 6.188088 6.474684 13.291243 0.005235 C 5.419078 5.538712 12.418800 0.629394 C 6.150795 6.303820 14.655171 -0.142125 C 6.774490 7.223158 15.511154 0.167531 C 7.552502 8.254390 14.984395 -0.188754 C 6.917233 7.642002 18.989170 0.163818 C 6.193232 6.565408 19.499467 -0.174837 C 5.996478 6.417225 20.919834 -0.023499 C 5.227468 5.304342 21.479514 0.645799 C 6.571307 7.471138 21.761706 -0.099058 C 7.300452 8.482713 21.267870 0.002575 C 8.075892 9.456486 22.168533 0.623121 C 7.449624 8.556804 19.892184 -0.158253 C 1.889090 1.947546 22.337848 0.581360 C 1.167661 0.851295 21.698213 -0.032032 C 0.437230 15.026952 22.535383 -0.103251 C 12.617938 14.035034 21.982757 0.005235 C 11.848928 13.099062 22.855200 0.629394 C 12.580645 13.864170 20.618829 -0.142125 C 0.344640 14.783508 19.762846 0.167530 C 1.122652 0.694040 20.289605 -0.188754 C 0.487383 0.081652 16.284830 0.163817 C 12.623082 14.125758 15.774533 -0.174838 C 12.426328 13.977575 14.354166 -0.023500 C 11.657318 12.864692 13.794486 0.645800 C 0.141457 15.031488 13.512294 -0.099058 C 0.870602 0.922363 14.006130 0.002576 C 1.646042 1.896136 13.105467 0.623121 C 1.019774 0.996454 15.381816 -0.158253 C 8.318940 13.173154 1.178152 0.581359 C 7.597511 14.269405 1.817787 -0.032032 C 6.867080 0.093748 0.980617 -0.103251 C 6.188088 1.085666 1.533243 0.005234 C 5.419078 2.021638 0.660800 0.629394 C 6.150795 1.256530 2.897171 -0.142125 C 6.774490 0.337192 3.753154 0.167530 C 7.552502 14.426660 3.226395 -0.188754 C 6.917233 15.039048 7.231170 0.163817 C 6.193232 0.994942 7.741467 -0.174838 C 5.996478 1.143125 9.161834 -0.023499 C 5.227468 2.256008 9.721514 0.645800 C 6.571307 0.089212 10.003706 -0.099058 C 7.300452 14.198337 9.509870 0.002576 C 8.075892 13.224564 10.410533 0.623121 C 7.449624 14.124246 8.134184 -0.158253 N 0.194181 8.116792 6.605644 -0.092490 N 0.687994 7.286665 5.886055 -0.085983 N 6.624031 7.003908 16.910356 -0.092491 N 7.117844 7.834035 17.629945 -0.085984 N 0.194181 14.564258 18.363644 -0.092488 N 0.687994 0.273685 17.644055 -0.085982 N 6.624031 0.556442 5.152356 -0.092487 N 7.117844 14.847015 5.871945 -0.085980 O 1.773353 5.404138 11.795626 -0.473261 O 2.658100 4.868865 9.855556 -0.596712 O 11.780771 9.299230 12.298868 -0.630759 O 11.229090 10.539128 10.577497 -0.532134 O 11.683037 10.826421 2.746669 -0.589064 O 11.091491 9.683296 0.935937 -0.533256 O 2.460061 4.976222 1.848358 -0.541930 O 1.357984 5.668750 0.199886 -0.571091 O 8.203203 9.716562 11.720374 -0.473261 O 9.087950 10.251835 13.660444 -0.596710 O 5.350921 5.821470 11.217132 -0.630761 O 4.799240 4.581572 12.938503 -0.532134 O 5.253187 4.294279 20.769331 -0.589065 O 4.661641 5.437404 22.580063 -0.533256 O 8.889911 10.144478 21.667642 -0.541930 O 7.787834 9.451950 23.316114 -0.571091 O 1.773353 2.156212 0.037626 -0.473261 O 2.658100 2.691485 21.613556 -0.596714 O 11.780771 13.381819 0.540868 -0.630760 O 11.229090 12.141922 22.335497 -0.532134 O 11.683037 11.854629 14.504669 -0.589062 O 11.091491 12.997754 12.693937 -0.533255 O 2.460061 2.584128 13.606358 -0.541931 O 1.357984 1.891600 11.957886 -0.571092 O 8.203203 12.964488 23.478374 -0.473262 O 9.087950 12.429215 1.902444 -0.596712 O 5.350921 1.738880 22.975132 -0.630761 O 4.799240 2.978778 1.180503 -0.532134 O 5.253187 3.266071 9.011331 -0.589064 O 4.661641 2.122946 10.822063 -0.533255 O 8.889911 12.536572 9.909642 -0.541930 O 7.787834 13.229100 11.558114 -0.571092 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 4.723368 5.445418 9.054836 0.999192 144.794806 0.37943539E+04 0.14076572E+06 21.601932 19.686381 0.434636 1.863241 0.999524 77.869970 212.713616 0.431044 0.383023 -1.183634 0.048808 -0.043636 0.053324 0.084437 0.019757 0.006896 0.120389 0.076202 -0.193856 -0.159336 0.057904 0.101432 23.442791 23.274596 -3.234305 0.045309 23.887507 0.598721 23.166271 0.158368 2 Cd 3.247074 3.518133 11.761292 1.004963 169.013711 0.41267296E+04 0.15446261E+06 23.177926 19.838113 0.741765 1.968345 0.998220 75.161794 198.232087 0.457575 0.357623 -1.218782 0.009822 -0.032235 0.038758 0.051359 -0.046841 0.057974 -0.002175 -0.051686 0.065461 -0.087761 0.015451 0.072310 28.411507 29.897944 3.507618 -5.044498 33.963427 -5.319584 21.373150 -0.001373 3 Cd 11.153218 9.675282 14.461164 0.999184 144.799976 0.37945289E+04 0.14077392E+06 21.602510 19.686896 0.434612 1.863229 0.999524 77.870962 212.718047 0.431036 0.383026 -1.183631 0.048803 0.043649 -0.053339 0.084451 -0.019751 -0.006905 0.120405 0.076213 -0.193875 -0.159356 0.057913 0.101443 23.443426 23.275233 3.234410 -0.045308 23.888155 0.598726 23.166891 0.158382 4 Cd 9.676924 11.602567 11.754708 1.004963 169.013639 0.41267274E+04 0.15446250E+06 23.177918 19.838106 0.741767 1.968346 0.998220 75.161783 198.232028 0.457576 0.357623 -1.218782 0.009823 0.032235 -0.038758 0.051359 0.046840 -0.057974 -0.002175 -0.051686 0.065462 -0.087761 0.015451 0.072310 28.411498 29.897916 -3.507640 5.044513 33.963413 -5.319625 21.373164 -0.001374 5 Cd 4.723368 2.114932 20.812836 0.999189 144.793417 0.37943084E+04 0.14076361E+06 21.601806 19.686273 0.434640 1.863245 0.999524 77.869550 212.712143 0.431045 0.383024 -1.183634 0.048810 0.043629 0.053315 0.084430 -0.019757 0.006895 -0.120385 0.076197 -0.193847 -0.159330 0.057901 0.101430 23.442647 23.274458 3.234278 0.045308 23.887348 -0.598720 23.166134 0.158397 6 Cd 3.247074 4.042217 0.003292 1.004963 169.013750 0.41267314E+04 0.15446269E+06 23.177930 19.838119 0.741765 1.968345 0.998220 75.161806 198.232139 0.457575 0.357623 -1.218782 0.009822 0.032235 0.038758 0.051359 0.046841 0.057975 0.002175 -0.051686 0.065462 -0.087762 0.015451 0.072311 28.411507 29.897944 -3.507610 -5.044487 33.963425 5.319573 21.373153 -0.001374 7 Cd 11.153218 13.005768 2.703164 0.999184 144.797870 0.37944580E+04 0.14077060E+06 21.602272 19.686685 0.434621 1.863233 0.999524 77.870575 212.716279 0.431040 0.383025 -1.183632 0.048805 -0.043644 -0.053332 0.084446 0.019752 -0.006902 -0.120400 0.076210 -0.193867 -0.159350 0.057910 0.101440 23.443162 23.274969 -3.234361 -0.045303 23.887866 -0.598722 23.166650 0.158394 8 Cd 9.676924 11.078483 -0.003292 1.004963 169.013623 0.41267274E+04 0.15446250E+06 23.177917 19.838108 0.741765 1.968345 0.998220 75.161777 198.232022 0.457576 0.357623 -1.218782 0.009823 -0.032235 -0.038758 0.051359 -0.046840 -0.057974 0.002175 -0.051686 0.065462 -0.087761 0.015451 0.072310 28.411494 29.897911 3.507622 5.044497 33.963408 5.319613 21.373162 -0.001373 9 H 0.447518 7.557326 11.701562 0.127786 1.192058 0.90314370E+01 0.90795576E+02 1.807303 1.718315 -1.337544 2.252343 0.995123 3.521662 9.765406 0.496957 1.225970 -0.721290 -0.000029 -0.003276 0.037815 0.037957 0.004009 0.004200 -0.001855 0.002832 0.034166 -0.010669 -0.001810 0.012480 1.839431 1.562474 -0.199648 -0.010565 1.641723 -0.061904 2.314095 0.000185 10 H 12.136985 9.551746 8.501034 0.136549 1.328415 0.10019976E+02 0.10310767E+03 1.939349 1.810279 -1.317302 2.271969 0.994604 3.474494 9.662736 0.485318 1.226467 -0.723147 -0.018338 0.034099 -0.012753 0.040764 -0.004799 0.006918 -0.011260 -0.008567 -0.024725 -0.015150 -0.002163 0.017313 1.997111 1.804274 -0.501575 0.065392 2.243499 -0.161872 1.943559 0.000240 11 H 1.599747 6.296259 7.974276 0.113805 1.670608 0.13813664E+02 0.15654298E+03 2.374980 2.210125 -1.748625 2.041551 0.991055 4.306312 13.251334 0.407592 1.326038 -0.697769 0.010940 -0.028282 -0.015814 0.034199 -0.003323 -0.006841 0.003562 -0.022510 -0.050367 -0.019695 -0.001000 0.020696 2.456962 2.249152 -0.576278 -0.209434 2.383746 0.265237 2.737990 0.001682 12 H 12.263010 9.184313 4.597378 0.118016 1.450098 0.11555230E+02 0.12376912E+03 2.070219 1.951752 -1.588460 2.120887 0.992451 3.864737 11.126080 0.462563 1.236238 -0.718511 -0.018281 0.028084 0.016113 0.037182 -0.007713 -0.004527 0.007008 0.003133 -0.057244 -0.021011 0.001931 0.019080 2.125749 1.783206 -0.381846 -0.120455 2.172369 0.234991 2.421673 0.000672 13 H -0.005144 7.684340 0.837170 0.128913 1.190534 0.89439961E+01 0.89264511E+02 1.782266 1.693497 -1.159972 2.342323 0.996446 3.375671 9.180130 0.510376 1.202454 -0.728311 -0.006979 -0.002611 -0.040926 0.041599 0.002054 0.004461 -0.003504 -0.000840 0.037258 -0.009757 -0.004114 0.013870 1.816111 1.542311 -0.179686 0.150065 1.617060 -0.039729 2.288963 0.000000 14 H 1.509729 5.853223 3.969501 0.120438 1.485157 0.11583628E+02 0.12389204E+03 2.107022 1.959634 -1.332133 2.250610 0.993919 3.706773 10.591471 0.460650 1.243187 -0.718996 0.018911 -0.031067 0.009598 0.037615 -0.005101 0.005725 -0.008741 -0.012052 -0.023407 -0.012679 -0.003488 0.016168 2.178761 1.979858 -0.584025 0.087454 2.425597 -0.118213 2.130828 0.000287 15 H 6.877368 7.563374 11.814438 0.127786 1.192055 0.90314060E+01 0.90795152E+02 1.807297 1.718309 -1.337543 2.252343 0.995124 3.521654 9.765365 0.496959 1.225967 -0.721290 -0.000029 0.003276 -0.037815 0.037957 -0.004009 -0.004200 -0.001855 0.002832 0.034166 -0.010670 -0.001810 0.012480 1.839425 1.562470 0.199646 0.010565 1.641718 -0.061904 2.314087 0.000186 16 H 5.707135 5.568954 15.014966 0.136550 1.328419 0.10020018E+02 0.10310825E+03 1.939356 1.810285 -1.317304 2.271968 0.994604 3.474500 9.662770 0.485316 1.226469 -0.723147 -0.018338 -0.034099 0.012753 0.040764 0.004800 -0.006919 -0.011260 -0.008567 -0.024726 -0.015151 -0.002163 0.017313 1.997118 1.804281 0.501578 -0.065392 2.243508 -0.161872 1.943565 0.000242 17 H 8.029597 8.824441 15.541724 0.113805 1.670620 0.13813798E+02 0.15654499E+03 2.374998 2.210141 -1.748629 2.041549 0.991055 4.306337 13.251467 0.407588 1.326045 -0.697768 0.010940 0.028282 0.015813 0.034199 0.003324 0.006841 0.003562 -0.022510 -0.050369 -0.019696 -0.001001 0.020696 2.456983 2.249169 0.576285 0.209435 2.383765 0.265239 2.738014 0.001682 18 H 5.833160 5.936387 18.918622 0.118016 1.450106 0.11555305E+02 0.12377014E+03 2.070227 1.951759 -1.588465 2.120885 0.992451 3.864747 11.126124 0.462561 1.236239 -0.718511 -0.018281 -0.028084 -0.016112 0.037182 0.007713 0.004527 0.007008 0.003133 -0.057245 -0.021012 0.001932 0.019080 2.125758 1.783213 0.381848 0.120455 2.172377 0.234991 2.421683 0.000673 19 H 6.424706 7.436360 22.678830 0.128913 1.190534 0.89439929E+01 0.89264477E+02 1.782266 1.693497 -1.159971 2.342324 0.996446 3.375671 9.180132 0.510376 1.202455 -0.728311 -0.006979 0.002612 0.040926 0.041599 -0.002054 -0.004461 -0.003504 -0.000840 0.037258 -0.009757 -0.004114 0.013870 1.816112 1.542311 0.179686 -0.150065 1.617060 -0.039729 2.288964 -0.000000 20 H 7.939579 9.267477 19.546499 0.120438 1.485166 0.11583718E+02 0.12389332E+03 2.107036 1.959646 -1.332134 2.250609 0.993919 3.706784 10.591536 0.460646 1.243193 -0.718995 0.018911 0.031067 -0.009598 0.037615 0.005101 -0.005725 -0.008741 -0.012052 -0.023407 -0.012680 -0.003488 0.016168 2.178776 1.979870 0.584031 -0.087454 2.425614 -0.118213 2.130843 0.000288 21 H 0.447518 0.003024 23.459562 0.127786 1.192056 0.90314215E+01 0.90795366E+02 1.807300 1.718312 -1.337544 2.252343 0.995124 3.521658 9.765386 0.496958 1.225968 -0.721290 -0.000029 0.003276 0.037815 0.037957 -0.004009 0.004200 0.001855 0.002832 0.034166 -0.010670 -0.001810 0.012480 1.839428 1.562472 0.199647 -0.010565 1.641720 0.061904 2.314091 0.000187 22 H 12.136985 13.129304 20.259034 0.136549 1.328421 0.10020038E+02 0.10310854E+03 1.939361 1.810290 -1.317301 2.271970 0.994604 3.474503 9.662793 0.485314 1.226473 -0.723146 -0.018338 -0.034099 -0.012753 0.040764 0.004800 0.006918 0.011260 -0.008567 -0.024725 -0.015150 -0.002163 0.017313 1.997123 1.804285 0.501580 0.065392 2.243514 0.161873 1.943571 0.000241 23 H 1.599747 1.264091 19.732276 0.113806 1.670595 0.13813521E+02 0.15654089E+03 2.374964 2.210111 -1.748620 2.041554 0.991055 4.306290 13.251232 0.407594 1.326035 -0.697770 0.010940 0.028282 -0.015814 0.034200 0.003323 -0.006841 -0.003562 -0.022509 -0.050367 -0.019695 -0.001000 0.020695 2.456945 2.249137 0.576272 -0.209432 2.383730 -0.265235 2.737969 0.001684 24 H 12.263010 13.496737 16.355378 0.118016 1.450101 0.11555267E+02 0.12376974E+03 2.070231 1.951763 -1.588454 2.120890 0.992452 3.864743 11.126142 0.462558 1.236247 -0.718509 -0.018281 -0.028084 0.016113 0.037182 0.007713 -0.004527 -0.007008 0.003133 -0.057243 -0.021011 0.001931 0.019080 2.125762 1.783216 0.381849 -0.120455 2.172381 -0.234992 2.421689 0.000672 25 H -0.005144 14.996710 12.595170 0.128912 1.190536 0.89440167E+01 0.89264795E+02 1.782271 1.693501 -1.159971 2.342323 0.996446 3.375675 9.180154 0.510374 1.202457 -0.728310 -0.006979 0.002612 -0.040926 0.041599 -0.002054 0.004461 0.003504 -0.000840 0.037258 -0.009756 -0.004114 0.013870 1.816116 1.542314 0.179687 0.150065 1.617064 0.039729 2.288969 -0.000000 26 H 1.509729 1.707127 15.727501 0.120439 1.485151 0.11583570E+02 0.12389128E+03 2.107018 1.959630 -1.332126 2.250613 0.993919 3.706764 10.591444 0.460650 1.243189 -0.718996 0.018911 0.031067 0.009598 0.037615 0.005101 0.005725 0.008741 -0.012052 -0.023406 -0.012679 -0.003489 0.016168 2.178756 1.979854 0.584023 0.087453 2.425591 0.118212 2.130824 0.000290 27 H 6.877368 -0.003024 0.056438 0.127786 1.192056 0.90314145E+01 0.90795264E+02 1.807298 1.718311 -1.337543 2.252343 0.995124 3.521656 9.765374 0.496958 1.225967 -0.721290 -0.000029 -0.003276 -0.037816 0.037957 0.004009 -0.004200 0.001855 0.002832 0.034166 -0.010670 -0.001810 0.012480 1.839426 1.562471 -0.199647 0.010565 1.641719 0.061904 2.314088 0.000188 28 H 5.707135 1.991396 3.256966 0.136549 1.328415 0.10019985E+02 0.10310785E+03 1.939355 1.810285 -1.317294 2.271973 0.994604 3.474496 9.662766 0.485315 1.226473 -0.723146 -0.018338 0.034099 0.012753 0.040764 -0.004800 -0.006919 0.011260 -0.008567 -0.024723 -0.015150 -0.002163 0.017313 1.997117 1.804280 -0.501578 -0.065392 2.243507 0.161873 1.943565 0.000238 29 H 8.029597 13.856609 3.783724 0.113805 1.670595 0.13813536E+02 0.15654121E+03 2.374971 2.210118 -1.748617 2.041556 0.991055 4.306297 13.251289 0.407591 1.326042 -0.697768 0.010940 -0.028282 0.015814 0.034200 -0.003324 0.006841 -0.003562 -0.022510 -0.050365 -0.019695 -0.001001 0.020696 2.456954 2.249144 -0.576275 0.209433 2.383737 -0.265235 2.737980 0.001681 30 H 5.833160 1.623963 7.160622 0.118016 1.450091 0.11555166E+02 0.12376836E+03 2.070221 1.951753 -1.588446 2.120895 0.992452 3.864727 11.126076 0.462560 1.236246 -0.718510 -0.018281 0.028084 -0.016113 0.037182 -0.007713 0.004527 -0.007008 0.003133 -0.057241 -0.021010 0.001931 0.019080 2.125751 1.783207 -0.381846 0.120454 2.172370 -0.234990 2.421675 0.000669 31 H 6.424706 0.123990 10.920830 0.128913 1.190536 0.89440187E+01 0.89264836E+02 1.782272 1.693502 -1.159970 2.342324 0.996446 3.375676 9.180163 0.510374 1.202458 -0.728310 -0.006979 -0.002612 0.040926 0.041599 0.002054 -0.004461 0.003504 -0.000840 0.037258 -0.009756 -0.004114 0.013870 1.816117 1.542315 -0.179687 -0.150065 1.617065 0.039729 2.288971 0.000000 32 H 7.939579 13.413573 7.788499 0.120439 1.485145 0.11583521E+02 0.12389064E+03 2.107014 1.959627 -1.332118 2.250617 0.993919 3.706758 10.591427 0.460649 1.243190 -0.718995 0.018911 -0.031067 -0.009598 0.037615 -0.005101 -0.005725 0.008741 -0.012052 -0.023405 -0.012679 -0.003489 0.016168 2.178753 1.979851 -0.584022 -0.087453 2.425587 0.118212 2.130821 0.000286 33 C 1.889090 5.612804 10.579848 0.581360 25.150507 0.26052903E+03 0.54438835E+04 7.957804 5.720903 -0.089760 2.022005 0.999656 22.555382 63.186856 0.622227 0.471090 -1.021489 0.013407 -0.071145 0.003044 0.072461 0.083006 0.027245 0.056186 0.016013 -0.124514 -0.084314 -0.040387 0.124702 10.110053 9.348892 -5.676066 1.490087 11.451793 -3.208776 9.529473 0.001223 34 C 1.167661 6.709055 9.940213 -0.032032 43.522607 0.45774717E+03 0.10796367E+05 10.647687 7.044824 0.049621 2.014160 0.999299 27.460319 76.614793 0.638717 0.406580 -1.080976 -0.045821 0.026032 -0.019975 0.056358 0.003549 -0.002965 0.017663 -0.020940 0.014727 -0.016760 -0.007443 0.024204 14.484344 12.104206 -8.452140 2.425911 16.049063 -3.533469 15.299762 0.000549 35 C 0.437230 7.654098 10.777383 -0.103252 35.366229 0.42422467E+03 0.99558719E+04 9.533825 6.984800 -0.142985 1.929021 0.999435 29.431388 85.747701 0.605173 0.431264 -1.050336 0.001919 -0.015199 -0.020224 0.025372 0.061922 0.005356 0.010430 0.036855 -0.026251 -0.060751 -0.009634 0.070385 11.744878 10.716316 -7.207164 -0.941402 13.906533 0.788744 10.611783 -0.000309 36 C 12.617938 8.646016 10.224757 0.005234 37.723663 0.37973856E+03 0.85571340E+04 9.696872 6.408781 0.068121 2.041054 0.999333 25.934983 70.981728 0.670139 0.405600 -1.080442 0.012147 -0.023524 -0.033164 0.042435 0.029077 0.004228 -0.012167 0.012948 -0.004672 -0.033643 0.002461 0.031182 13.249697 10.646041 -6.849373 -3.457728 13.250957 3.336561 15.852092 0.000399 37 C 11.848928 9.581988 11.097200 0.629394 23.405330 0.23504669E+03 0.47804968E+04 7.578026 5.424979 -0.045423 2.052880 0.999448 21.531184 59.258933 0.641378 0.469541 -1.023646 -0.028274 0.031859 0.046294 0.062909 0.084087 0.033577 0.005408 0.043535 -0.141598 -0.074856 -0.041117 0.115973 9.675003 8.369575 -4.848931 -2.982738 10.222230 2.480048 10.433205 0.001276 38 C 12.580645 8.816880 8.860829 -0.142126 38.424837 0.43365872E+03 0.10234007E+05 10.048791 7.032984 -0.129093 1.931995 0.999423 29.821405 87.142996 0.606801 0.427723 -1.052439 -0.003210 0.002747 0.031597 0.031878 0.045367 0.016614 -0.018686 0.030810 -0.204509 -0.077868 -0.004176 0.082044 12.953686 8.215965 -4.076345 -3.270739 10.756588 3.563300 19.888505 -0.000179 39 C 0.344640 7.897542 8.004846 0.167531 43.504280 0.39386296E+03 0.90325369E+04 10.994129 6.756552 -0.285710 1.921189 0.999359 26.162999 74.250676 0.614476 0.434647 -1.053018 -0.004344 -0.008800 -0.029969 0.031535 0.021211 -0.009187 0.007658 -0.001564 0.043508 -0.031567 0.013792 0.017775 16.100749 8.666066 -3.911964 -0.606470 10.713576 1.384999 28.922606 0.007029 40 C 1.122652 6.866310 8.531605 -0.188754 40.283294 0.50161393E+03 0.12358702E+05 10.492562 7.635631 -0.348216 1.839709 0.998931 32.455124 99.040820 0.570363 0.435865 -1.040518 -0.028129 -0.020888 0.013601 0.037583 0.056108 -0.010962 0.015082 -0.049929 -0.134907 -0.059799 -0.024449 0.084247 13.140427 9.295692 -4.715805 2.674153 11.012529 -3.531393 19.113058 0.003658 41 C 0.487383 7.478698 4.526830 0.163817 43.457834 0.38119087E+03 0.86845954E+04 10.982913 6.650416 -0.329796 1.908118 0.999351 26.147596 74.349846 0.617892 0.435097 -1.051066 -0.001649 0.003247 0.030819 0.031034 0.014853 -0.008075 0.009209 0.013012 0.038581 -0.026399 0.009417 0.016982 16.233325 7.955447 -3.505530 -0.222781 11.022495 1.811435 29.722033 0.006210 42 C 12.623082 8.555292 4.016533 -0.174838 39.456061 0.48653685E+03 0.11841741E+05 10.298259 7.489069 -0.196490 1.893728 0.999129 31.443156 93.951787 0.582150 0.432286 -1.047453 -0.004193 0.002790 -0.018198 0.018883 0.035070 -0.016548 0.016117 0.042464 -0.147047 -0.060512 -0.005380 0.065892 13.120418 8.307128 -4.366469 3.341682 11.709916 -4.058616 19.344210 0.002507 43 C 12.426328 8.703475 2.596166 -0.023499 44.007341 0.45549649E+03 0.10697408E+05 10.673757 6.990039 0.063579 2.021995 0.999189 27.098258 74.695894 0.648346 0.402259 -1.087175 0.025360 -0.029642 0.017897 0.042920 0.005065 -0.002792 0.021163 -0.018394 0.030698 -0.019944 -0.008632 0.028576 14.822547 11.129775 -8.388133 3.485467 18.035968 -4.123891 15.301898 0.000682 44 C 11.657318 9.816358 2.036486 0.645799 23.331324 0.22857065E+03 0.46227228E+04 7.555232 5.363507 -0.059177 2.049347 0.999398 21.416097 59.038993 0.641682 0.471964 -1.020937 -0.028261 0.048336 -0.012046 0.057273 0.045469 -0.081276 -0.012129 0.105901 0.011611 -0.079040 -0.043845 0.122885 9.585620 7.763058 -3.972430 3.694092 11.692112 -2.017227 9.301691 0.001138 45 C 0.141457 7.649562 1.754294 -0.099058 35.367818 0.42993178E+03 0.10112381E+05 9.502929 7.025415 -0.113793 1.938690 0.999394 29.431353 85.533853 0.604890 0.430502 -1.051963 -0.006569 0.005668 0.018218 0.020179 0.053435 -0.005292 0.000821 0.046810 0.016542 -0.061285 0.005391 0.055894 11.610579 9.652377 -6.690224 0.179715 14.600323 0.648181 10.579037 -0.000234 46 C 0.870602 6.637987 2.248130 0.002575 39.275960 0.40139762E+03 0.91665939E+04 9.982592 6.611226 0.056554 2.034127 0.999288 26.272986 72.260987 0.656829 0.408339 -1.079204 -0.017149 0.019152 0.024364 0.035419 0.022036 0.019218 -0.011883 0.016491 0.024001 -0.037309 0.010402 0.026908 13.727760 10.353157 -7.054433 -2.706166 14.676024 4.082486 16.154097 -0.000057 47 C 1.646042 5.664214 1.347467 0.623121 21.313878 0.21325158E+03 0.42411165E+04 7.161374 5.191480 -0.039521 2.063049 0.999368 21.184580 58.018463 0.649826 0.473938 -1.019302 0.025536 -0.026337 -0.021405 0.042472 0.087893 -0.015990 -0.030450 -0.015397 -0.166016 -0.069717 -0.052427 0.122144 9.123286 8.083325 -4.587839 -1.832950 9.472958 3.308354 9.813575 0.000113 48 C 1.019774 6.563896 3.623816 -0.158253 40.734723 0.45342099E+03 0.10857617E+05 10.513733 7.239113 -0.182016 1.906541 0.999405 30.765167 91.584260 0.590164 0.433411 -1.045360 -0.004914 0.003315 -0.033329 0.033852 0.037876 0.000932 -0.026681 0.025529 -0.232284 -0.084685 0.004554 0.080131 13.772028 8.045559 -4.020416 -2.483886 11.580967 4.587311 21.689558 -0.000088 49 C 8.318940 9.507896 12.936152 0.581360 25.150504 0.26052895E+03 0.54438817E+04 7.957805 5.720903 -0.089758 2.022006 0.999656 22.555378 63.186849 0.622227 0.471091 -1.021489 0.013407 0.071145 -0.003044 0.072461 -0.083006 -0.027245 0.056186 0.016014 -0.124514 -0.084315 -0.040387 0.124702 10.110055 9.348893 5.676066 -1.490089 11.451792 -3.208781 9.529479 0.001224 50 C 7.597511 8.411645 13.575787 -0.032032 43.522623 0.45774717E+03 0.10796369E+05 10.647694 7.044826 0.049622 2.014161 0.999299 27.460317 76.614816 0.638716 0.406580 -1.080976 -0.045821 -0.026032 0.019975 0.056358 -0.003550 0.002965 0.017663 -0.020939 0.014727 -0.016760 -0.007443 0.024204 14.484357 12.104216 8.452147 -2.425917 16.049073 -3.533477 15.299782 0.000549 51 C 6.867080 7.466602 12.738617 -0.103252 35.366225 0.42422459E+03 0.99558692E+04 9.533825 6.984800 -0.142985 1.929021 0.999435 29.431379 85.747664 0.605173 0.431264 -1.050335 0.001919 0.015199 0.020225 0.025372 -0.061922 -0.005356 0.010430 0.036855 -0.026251 -0.060751 -0.009634 0.070385 11.744879 10.716318 7.207165 0.941402 13.906534 0.788745 10.611784 -0.000308 52 C 6.188088 6.474684 13.291243 0.005235 37.723657 0.37973838E+03 0.85571294E+04 9.696874 6.408781 0.068122 2.041054 0.999333 25.934975 70.981719 0.670139 0.405600 -1.080442 0.012147 0.023524 0.033164 0.042435 -0.029078 -0.004227 -0.012167 0.012948 -0.004672 -0.033644 0.002461 0.031182 13.249703 10.646046 6.849378 3.457734 13.250965 3.336569 15.852099 0.000399 53 C 5.419078 5.538712 12.418800 0.629394 23.405347 0.23504685E+03 0.47805012E+04 7.578033 5.424983 -0.045426 2.052879 0.999448 21.531191 59.258975 0.641377 0.469541 -1.023645 -0.028274 -0.031859 -0.046294 0.062909 -0.084087 -0.033577 0.005408 0.043535 -0.141598 -0.074856 -0.041117 0.115973 9.675015 8.369585 4.848938 2.982744 10.222243 2.480055 10.433218 0.001277 54 C 6.150795 6.303820 14.655171 -0.142125 38.424913 0.43365939E+03 0.10234028E+05 10.048810 7.032993 -0.129097 1.931993 0.999423 29.821431 87.143154 0.606800 0.427723 -1.052439 -0.003210 -0.002747 -0.031597 0.031878 -0.045367 -0.016614 -0.018686 0.030811 -0.204512 -0.077868 -0.004176 0.082044 12.953717 8.215985 4.076360 3.270754 10.756617 3.563319 19.888551 -0.000178 55 C 6.774490 7.223158 15.511154 0.167531 43.504439 0.39386395E+03 0.90325674E+04 10.994161 6.756564 -0.285717 1.921186 0.999359 26.163044 74.250893 0.614475 0.434647 -1.053018 -0.004344 0.008800 0.029968 0.031535 -0.021212 0.009187 0.007659 -0.001563 0.043507 -0.031568 0.013793 0.017774 16.100807 8.666094 3.911981 0.606474 10.713612 1.385010 28.922716 0.007029 56 C 7.552502 8.254390 14.984395 -0.188754 40.283421 0.50161539E+03 0.12358752E+05 10.492594 7.635648 -0.348222 1.839707 0.998931 32.455187 99.041188 0.570361 0.435865 -1.040517 -0.028129 0.020888 -0.013601 0.037583 -0.056108 0.010961 0.015081 -0.049930 -0.134909 -0.059799 -0.024450 0.084248 13.140475 9.295726 4.715828 -2.674167 11.012568 -3.531409 19.113131 0.003657 57 C 6.917233 7.642002 18.989170 0.163818 43.457974 0.38119164E+03 0.86846192E+04 10.982941 6.650426 -0.329803 1.908115 0.999351 26.147636 74.350039 0.617891 0.435098 -1.051066 -0.001649 -0.003247 -0.030819 0.031033 -0.014854 0.008075 0.009210 0.013013 0.038579 -0.026400 0.009418 0.016982 16.233378 7.955467 3.505541 0.222784 11.022524 1.811447 29.722143 0.006210 58 C 6.193232 6.565408 19.499467 -0.174837 39.456127 0.48653747E+03 0.11841762E+05 10.298275 7.489076 -0.196493 1.893727 0.999129 31.443187 93.951956 0.582150 0.432286 -1.047453 -0.004193 -0.002790 0.018199 0.018883 -0.035070 0.016548 0.016117 0.042464 -0.147049 -0.060512 -0.005381 0.065893 13.120445 8.307141 4.366477 -3.341692 11.709934 -4.058627 19.344259 0.002508 59 C 5.996478 6.417225 20.919834 -0.023499 44.007363 0.45549658E+03 0.10697412E+05 10.673765 6.990042 0.063579 2.021995 0.999189 27.098259 74.695926 0.648346 0.402259 -1.087175 0.025360 0.029642 -0.017897 0.042920 -0.005066 0.002792 0.021163 -0.018394 0.030698 -0.019944 -0.008632 0.028576 14.822561 11.129783 8.388137 -3.485478 18.035973 -4.123904 15.301926 0.000683 60 C 5.227468 5.304342 21.479514 0.645799 23.331353 0.22857094E+03 0.46227306E+04 7.555242 5.363513 -0.059180 2.049346 0.999398 21.416110 59.039061 0.641682 0.471964 -1.020936 -0.028261 -0.048336 0.012046 0.057273 -0.045469 0.081276 -0.012129 0.105902 0.011612 -0.079041 -0.043845 0.122886 9.585636 7.763071 3.972438 -3.694102 11.692127 -2.017237 9.301709 0.001138 61 C 6.571307 7.471138 21.761706 -0.099058 35.367819 0.42993176E+03 0.10112382E+05 9.502933 7.025417 -0.113793 1.938690 0.999394 29.431347 85.533860 0.604890 0.430503 -1.051962 -0.006569 -0.005668 -0.018218 0.020179 -0.053435 0.005292 0.000821 0.046810 0.016542 -0.061286 0.005391 0.055894 11.610584 9.652380 6.690224 -0.179717 14.600325 0.648178 10.579047 -0.000234 62 C 7.300452 8.482713 21.267870 0.002575 39.275969 0.40139755E+03 0.91665926E+04 9.982596 6.611227 0.056555 2.034127 0.999288 26.272982 72.260994 0.656829 0.408339 -1.079204 -0.017149 -0.019151 -0.024364 0.035419 -0.022036 -0.019218 -0.011883 0.016491 0.024001 -0.037309 0.010402 0.026908 13.727770 10.353160 7.054434 2.706168 14.676028 4.082491 16.154121 -0.000057 63 C 8.075892 9.456486 22.168533 0.623121 21.313877 0.21325155E+03 0.42411157E+04 7.161374 5.191480 -0.039521 2.063049 0.999368 21.184579 58.018465 0.649826 0.473938 -1.019302 0.025536 0.026337 0.021405 0.042472 -0.087893 0.015990 -0.030450 -0.015397 -0.166015 -0.069717 -0.052427 0.122144 9.123288 8.083324 4.587839 1.832953 9.472959 3.308358 9.813582 0.000113 64 C 7.449624 8.556804 19.892184 -0.158253 40.734810 0.45342165E+03 0.10857639E+05 10.513754 7.239122 -0.182020 1.906540 0.999405 30.765200 91.584461 0.590163 0.433412 -1.045359 -0.004914 -0.003315 0.033329 0.033852 -0.037877 -0.000932 -0.026681 0.025529 -0.232287 -0.084686 0.004554 0.080131 13.772064 8.045576 4.020428 2.483894 11.580995 4.587328 21.689622 -0.000086 65 C 1.889090 1.947546 22.337848 0.581360 25.150516 0.26052910E+03 0.54438857E+04 7.957809 5.720905 -0.089761 2.022005 0.999656 22.555382 63.186865 0.622227 0.471091 -1.021488 0.013407 0.071145 0.003044 0.072461 -0.083006 0.027246 -0.056186 0.016013 -0.124514 -0.084314 -0.040387 0.124702 10.110059 9.348899 5.676072 1.490089 11.451801 3.208779 9.529476 0.001225 66 C 1.167661 0.851295 21.698213 -0.032032 43.522593 0.45774701E+03 0.10796363E+05 10.647688 7.044824 0.049620 2.014160 0.999299 27.460312 76.614784 0.638716 0.406580 -1.080976 -0.045821 -0.026032 -0.019975 0.056358 -0.003549 -0.002966 -0.017663 -0.020939 0.014727 -0.016760 -0.007443 0.024203 14.484344 12.104209 8.452144 2.425918 16.049069 3.533477 15.299755 0.000551 67 C 0.437230 15.026952 22.535383 -0.103251 35.366228 0.42422468E+03 0.99558725E+04 9.533826 6.984802 -0.142985 1.929021 0.999435 29.431384 85.747696 0.605173 0.431264 -1.050335 0.001919 0.015199 -0.020224 0.025371 -0.061921 0.005355 -0.010430 0.036855 -0.026251 -0.060751 -0.009634 0.070385 11.744878 10.716318 7.207165 -0.941396 13.906535 -0.788738 10.611781 -0.000305 68 C 12.617938 14.035034 21.982757 0.005235 37.723676 0.37973867E+03 0.85571376E+04 9.696876 6.408783 0.068120 2.041054 0.999333 25.934987 70.981758 0.670139 0.405600 -1.080442 0.012147 0.023524 -0.033164 0.042435 -0.029077 0.004228 0.012167 0.012948 -0.004672 -0.033644 0.002461 0.031182 13.249702 10.646044 6.849376 -3.457726 13.250962 -3.336558 15.852100 0.000400 69 C 11.848928 13.099062 22.855200 0.629394 23.405334 0.23504670E+03 0.47804972E+04 7.578027 5.424979 -0.045424 2.052879 0.999448 21.531188 59.258949 0.641378 0.469541 -1.023646 -0.028274 -0.031859 0.046294 0.062909 -0.084087 0.033577 -0.005408 0.043535 -0.141598 -0.074856 -0.041117 0.115973 9.675005 8.369575 4.848930 -2.982740 10.222228 -2.480051 10.433212 0.001278 70 C 12.580645 13.864170 20.618829 -0.142125 38.424872 0.43365912E+03 0.10234021E+05 10.048803 7.032990 -0.129092 1.931995 0.999423 29.821421 87.143128 0.606800 0.427723 -1.052439 -0.003210 -0.002747 0.031597 0.031878 -0.045366 0.016614 0.018686 0.030810 -0.204508 -0.077867 -0.004176 0.082043 12.953702 8.215975 4.076352 -3.270741 10.756603 -3.563301 19.888529 -0.000176 71 C 0.344640 14.783508 19.762846 0.167530 43.504297 0.39386309E+03 0.90325420E+04 10.994138 6.756556 -0.285706 1.921190 0.999359 26.163002 74.250723 0.614476 0.434647 -1.053018 -0.004344 0.008800 -0.029969 0.031535 -0.021211 -0.009187 -0.007658 -0.001564 0.043511 -0.031567 0.013791 0.017775 16.100763 8.666072 3.911967 -0.606471 10.713583 -1.385001 28.922634 0.007031 72 C 1.122652 0.694040 20.289605 -0.188754 40.283249 0.50161341E+03 0.12358685E+05 10.492557 7.635629 -0.348210 1.839711 0.998931 32.455086 99.040658 0.570363 0.435865 -1.040518 -0.028128 0.020887 0.013601 0.037583 -0.056107 -0.010962 -0.015082 -0.049927 -0.134907 -0.059799 -0.024448 0.084247 13.140418 9.295687 4.715802 2.674157 11.012524 3.531399 19.113043 0.003663 73 C 0.487383 0.081652 16.284830 0.163817 43.457841 0.38119087E+03 0.86845968E+04 10.982922 6.650420 -0.329791 1.908120 0.999351 26.147595 74.349891 0.617891 0.435098 -1.051066 -0.001649 -0.003247 0.030819 0.031034 -0.014852 -0.008075 -0.009209 0.013012 0.038583 -0.026399 0.009416 0.016983 16.233337 7.955455 3.505537 -0.222783 11.022508 -1.811438 29.722049 0.006212 74 C 12.623082 14.125758 15.774533 -0.174838 39.456155 0.48653807E+03 0.11841782E+05 10.298288 7.489086 -0.196489 1.893728 0.999129 31.443189 93.952046 0.582148 0.432287 -1.047452 -0.004193 -0.002790 -0.018199 0.018883 -0.035069 -0.016548 -0.016118 0.042463 -0.147045 -0.060511 -0.005380 0.065891 13.120456 8.307151 4.366486 3.341689 11.709954 4.058625 19.344264 0.002508 75 C 12.426328 13.977575 14.354166 -0.023500 44.007410 0.45549702E+03 0.10697426E+05 10.673775 6.990047 0.063579 2.021995 0.999189 27.098272 74.695992 0.648345 0.402259 -1.087175 0.025360 0.029643 0.017897 0.042920 -0.005065 -0.002792 -0.021163 -0.018394 0.030699 -0.019943 -0.008633 0.028576 14.822575 11.129796 8.388154 3.485471 18.036009 4.123895 15.301921 0.000683 76 C 11.657318 12.864692 13.794486 0.645800 23.331314 0.22857050E+03 0.46227196E+04 7.555233 5.363507 -0.059174 2.049348 0.999398 21.416096 59.039014 0.641682 0.471964 -1.020937 -0.028262 -0.048336 -0.012046 0.057273 -0.045469 -0.081276 0.012129 0.105901 0.011611 -0.079040 -0.043845 0.122885 9.585622 7.763060 3.972433 3.694093 11.692116 2.017228 9.301690 0.001138 77 C 0.141457 15.031488 13.512294 -0.099058 35.367852 0.42993214E+03 0.10112394E+05 9.502940 7.025421 -0.113792 1.938690 0.999394 29.431364 85.533945 0.604889 0.430503 -1.051962 -0.006569 -0.005668 0.018218 0.020179 -0.053435 -0.005292 -0.000821 0.046809 0.016543 -0.061285 0.005392 0.055893 11.610595 9.652390 6.690236 0.179712 14.600346 -0.648187 10.579049 -0.000235 78 C 0.870602 0.922363 14.006130 0.002576 39.275984 0.40139772E+03 0.91665982E+04 9.982602 6.611231 0.056554 2.034127 0.999288 26.272987 72.261034 0.656828 0.408339 -1.079204 -0.017149 -0.019151 0.024364 0.035419 -0.022036 0.019218 0.011883 0.016491 0.024002 -0.037309 0.010401 0.026908 13.727777 10.353173 7.054448 -2.706174 14.676050 -4.082499 16.154110 -0.000057 79 C 1.646042 1.896136 13.105467 0.623121 21.313874 0.21325149E+03 0.42411148E+04 7.161376 5.191481 -0.039523 2.063048 0.999368 21.184581 58.018490 0.649825 0.473938 -1.019302 0.025536 0.026337 -0.021405 0.042472 -0.087893 -0.015990 0.030450 -0.015397 -0.166016 -0.069717 -0.052427 0.122144 9.123291 8.083331 4.587844 -1.832954 9.472966 -3.308358 9.813578 0.000113 80 C 1.019774 0.996454 15.381816 -0.158253 40.734787 0.45342182E+03 0.10857643E+05 10.513751 7.239124 -0.182013 1.906542 0.999405 30.765184 91.584373 0.590163 0.433412 -1.045359 -0.004914 -0.003315 -0.033329 0.033852 -0.037875 0.000933 0.026681 0.025529 -0.232283 -0.084685 0.004555 0.080130 13.772052 8.045574 4.020426 -2.483895 11.580991 -4.587326 21.689590 -0.000084 81 C 8.318940 13.173154 1.178152 0.581359 25.150520 0.26052909E+03 0.54438859E+04 7.957812 5.720906 -0.089761 2.022005 0.999656 22.555388 63.186906 0.622227 0.471091 -1.021488 0.013407 -0.071145 -0.003044 0.072461 0.083006 -0.027245 -0.056186 0.016013 -0.124514 -0.084314 -0.040387 0.124702 10.110065 9.348904 -5.676075 -1.490091 11.451807 3.208783 9.529483 0.001224 82 C 7.597511 14.269405 1.817787 -0.032032 43.522642 0.45774743E+03 0.10796377E+05 10.647700 7.044830 0.049618 2.014160 0.999299 27.460325 76.614864 0.638716 0.406580 -1.080976 -0.045821 0.026032 0.019975 0.056358 0.003549 0.002965 -0.017663 -0.020939 0.014728 -0.016760 -0.007444 0.024204 14.484365 12.104229 -8.452160 -2.425921 16.049094 3.533482 15.299774 0.000549 83 C 6.867080 0.093748 0.980617 -0.103251 35.366252 0.42422493E+03 0.99558801E+04 9.533832 6.984805 -0.142985 1.929021 0.999435 29.431393 85.747740 0.605172 0.431264 -1.050335 0.001919 -0.015199 0.020225 0.025372 0.061921 -0.005355 -0.010430 0.036855 -0.026249 -0.060751 -0.009634 0.070384 11.744888 10.716329 -7.207175 0.941399 13.906551 -0.788741 10.611784 -0.000306 84 C 6.188088 1.085666 1.533243 0.005234 37.723707 0.37973899E+03 0.85571474E+04 9.696885 6.408788 0.068117 2.041053 0.999333 25.934999 70.981827 0.670138 0.405600 -1.080442 0.012147 -0.023524 0.033164 0.042436 0.029077 -0.004227 0.012167 0.012948 -0.004671 -0.033643 0.002461 0.031182 13.249717 10.646061 -6.849391 3.457733 13.250985 -3.336567 15.852105 0.000400 85 C 5.419078 2.021638 0.660800 0.629394 23.405363 0.23504703E+03 0.47805062E+04 7.578038 5.424986 -0.045429 2.052878 0.999448 21.531201 59.259022 0.641377 0.469541 -1.023645 -0.028274 0.031859 -0.046294 0.062909 0.084087 -0.033577 -0.005408 0.043535 -0.141598 -0.074856 -0.041117 0.115973 9.675021 8.369591 -4.848942 2.982745 10.222251 -2.480055 10.433221 0.001277 86 C 6.150795 1.256530 2.897171 -0.142125 38.424856 0.43365908E+03 0.10234019E+05 10.048803 7.032991 -0.129088 1.931997 0.999423 29.821409 87.143090 0.606800 0.427723 -1.052439 -0.003210 0.002747 -0.031597 0.031878 0.045365 -0.016615 0.018686 0.030810 -0.204505 -0.077867 -0.004175 0.082042 12.953701 8.215977 -4.076354 3.270742 10.756606 -3.563303 19.888521 -0.000182 87 C 6.774490 0.337192 3.753154 0.167530 43.504239 0.39386261E+03 0.90325286E+04 10.994132 6.756554 -0.285696 1.921193 0.999359 26.162980 74.250662 0.614475 0.434647 -1.053018 -0.004344 -0.008800 0.029970 0.031536 0.021210 0.009186 -0.007658 -0.001565 0.043514 -0.031566 0.013790 0.017776 16.100756 8.666071 -3.911967 0.606468 10.713582 -1.384998 28.922616 0.007029 88 C 7.552502 14.426660 3.226395 -0.188754 40.283343 0.50161474E+03 0.12358729E+05 10.492581 7.635644 -0.348213 1.839710 0.998931 32.455125 99.040903 0.570362 0.435865 -1.040517 -0.028129 -0.020888 -0.013601 0.037583 0.056107 0.010962 -0.015082 -0.049930 -0.134905 -0.059799 -0.024447 0.084246 13.140454 9.295713 -4.715817 -2.674166 11.012553 3.531409 19.113095 0.003657 89 C 6.917233 15.039048 7.231170 0.163817 43.457801 0.38119053E+03 0.86845880E+04 10.982920 6.650420 -0.329782 1.908123 0.999351 26.147579 74.349859 0.617891 0.435098 -1.051066 -0.001649 0.003247 -0.030820 0.031034 0.014851 0.008074 -0.009209 0.013010 0.038586 -0.026397 0.009414 0.016983 16.233339 7.955453 -3.505532 0.222778 11.022501 -1.811433 29.722063 0.006210 90 C 6.193232 0.994942 7.741467 -0.174838 39.456177 0.48653848E+03 0.11841795E+05 10.298296 7.489093 -0.196486 1.893729 0.999129 31.443184 93.952045 0.582148 0.432287 -1.047452 -0.004193 0.002790 0.018199 0.018883 0.035068 0.016548 -0.016118 0.042461 -0.147042 -0.060511 -0.005378 0.065889 13.120470 8.307158 -4.366487 -3.341698 11.709959 4.058636 19.344292 0.002503 91 C 5.996478 1.143125 9.161834 -0.023499 44.007449 0.45549741E+03 0.10697438E+05 10.673783 6.990051 0.063578 2.021995 0.999189 27.098285 74.696059 0.648345 0.402259 -1.087175 0.025360 -0.029643 -0.017897 0.042920 0.005065 0.002792 -0.021163 -0.018395 0.030699 -0.019943 -0.008633 0.028576 14.822590 11.129808 -8.388163 -3.485479 18.036024 4.123905 15.301937 0.000682 92 C 5.227468 2.256008 9.721514 0.645800 23.331342 0.22857077E+03 0.46227268E+04 7.555242 5.363512 -0.059179 2.049346 0.999398 21.416109 59.039078 0.641681 0.471964 -1.020936 -0.028261 0.048336 0.012046 0.057273 0.045469 0.081276 0.012129 0.105902 0.011611 -0.079041 -0.043845 0.122886 9.585636 7.763072 -3.972441 -3.694100 11.692132 2.017235 9.301704 0.001137 93 C 6.571307 0.089212 10.003706 -0.099058 35.367885 0.42993262E+03 0.10112408E+05 9.502948 7.025426 -0.113791 1.938690 0.999394 29.431381 85.534029 0.604889 0.430503 -1.051962 -0.006569 0.005668 -0.018218 0.020179 0.053434 0.005292 -0.000822 0.046809 0.016544 -0.061285 0.005392 0.055893 11.610605 9.652399 -6.690242 -0.179713 14.600358 -0.648186 10.579059 -0.000235 94 C 7.300452 14.198337 9.509870 0.002576 39.276020 0.40139807E+03 0.91666090E+04 9.982611 6.611235 0.056552 2.034126 0.999288 26.272999 72.261100 0.656828 0.408339 -1.079204 -0.017149 0.019151 -0.024364 0.035419 0.022035 -0.019218 0.011883 0.016490 0.024002 -0.037309 0.010401 0.026908 13.727793 10.353183 -7.054456 2.706179 14.676065 -4.082506 16.154130 -0.000058 95 C 8.075892 13.224564 10.410533 0.623121 21.313876 0.21325149E+03 0.42411148E+04 7.161377 5.191481 -0.039523 2.063048 0.999368 21.184582 58.018499 0.649825 0.473938 -1.019302 0.025536 -0.026337 0.021405 0.042472 0.087893 0.015990 0.030450 -0.015397 -0.166016 -0.069717 -0.052427 0.122144 9.123294 8.083332 -4.587846 1.832955 9.472969 -3.308360 9.813581 0.000113 96 C 7.449624 14.124246 8.134184 -0.158253 40.734791 0.45342197E+03 0.10857648E+05 10.513755 7.239127 -0.182009 1.906544 0.999405 30.765179 91.584377 0.590163 0.433412 -1.045359 -0.004914 0.003315 0.033329 0.033852 0.037874 -0.000933 0.026681 0.025529 -0.232279 -0.084684 0.004556 0.080128 13.772059 8.045575 -4.020424 2.483895 11.580991 -4.587327 21.689610 -0.000090 97 N 0.194181 8.116792 6.605644 -0.092490 41.189459 0.37348402E+03 0.82636439E+04 10.025255 6.151100 0.452388 2.181616 0.999798 25.425143 65.840473 0.728688 0.379896 -1.113911 0.111431 -0.181786 0.052529 0.219596 0.153192 -0.034552 0.053749 0.147339 0.304858 -0.232995 0.113746 0.119249 15.279858 6.118850 -0.789460 -0.691969 6.832963 2.146128 32.887762 0.048066 98 N 0.687994 7.286665 5.886055 -0.085983 41.949780 0.37700879E+03 0.83776811E+04 10.188733 6.212968 0.426266 2.168992 0.999820 25.632310 66.948324 0.717886 0.383953 -1.108777 -0.123155 0.181722 -0.061154 0.227882 0.164498 -0.042052 0.057715 0.135979 0.273520 -0.239002 0.106291 0.132711 15.545250 6.228418 -0.813073 -0.346461 6.941226 2.250302 33.466104 0.046890 99 N 6.624031 7.003908 16.910356 -0.092491 41.189734 0.37348662E+03 0.82637146E+04 10.025286 6.151112 0.452396 2.181617 0.999798 25.425265 65.840816 0.728689 0.379895 -1.113912 0.111437 0.181793 -0.052531 0.219605 -0.153197 0.034554 0.053751 0.147344 0.304867 -0.233003 0.113750 0.119253 15.279917 6.118867 0.789462 0.691968 6.832981 2.146133 32.887903 0.048067 100 N 7.117844 7.834035 17.629945 -0.085984 41.950142 0.37701205E+03 0.83777713E+04 10.188782 6.212989 0.426272 2.168992 0.999820 25.632444 66.948738 0.717886 0.383952 -1.108778 -0.123160 -0.181730 0.061156 0.227891 -0.164504 0.042053 0.057718 0.135984 0.273530 -0.239011 0.106295 0.132716 15.545342 6.228445 0.813076 0.346459 6.941256 2.250312 33.466324 0.046891 101 N 0.194181 14.564258 18.363644 -0.092488 41.189404 0.37348321E+03 0.82636226E+04 10.025257 6.151100 0.452393 2.181619 0.999798 25.425087 65.840345 0.728687 0.379897 -1.113910 0.111429 0.181783 0.052529 0.219592 -0.153190 -0.034552 -0.053748 0.147338 0.304853 -0.232992 0.113745 0.119247 15.279865 6.118851 0.789460 -0.691971 6.832964 -2.146130 32.887780 0.048072 102 N 0.687994 0.273685 17.644055 -0.085982 41.949622 0.37700724E+03 0.83776382E+04 10.188712 6.212958 0.426273 2.168996 0.999820 25.632245 66.948127 0.717887 0.383953 -1.108777 -0.123154 -0.181719 -0.061154 0.227878 -0.164495 -0.042051 -0.057714 0.135978 0.273516 -0.238998 0.106289 0.132709 15.545214 6.228407 0.813072 -0.346463 6.941214 -2.250298 33.466021 0.046898 103 N 6.624031 0.556442 5.152356 -0.092487 41.189171 0.37348081E+03 0.82635577E+04 10.025234 6.151088 0.452394 2.181621 0.999798 25.424972 65.840034 0.728686 0.379898 -1.113909 0.111424 -0.181775 -0.052528 0.219583 0.153184 0.034550 -0.053746 0.147332 0.304843 -0.232983 0.113741 0.119242 15.279828 6.118839 -0.789458 0.691967 6.832950 -2.146124 32.887695 0.048070 104 N 7.117844 14.847015 5.871945 -0.085980 41.949494 0.37700562E+03 0.83775956E+04 10.188711 6.212956 0.426274 2.168998 0.999820 25.632143 66.947892 0.717884 0.383955 -1.108776 -0.123149 0.181712 0.061152 0.227869 0.164490 0.042050 -0.057712 0.135972 0.273506 -0.238990 0.106285 0.132704 15.545218 6.228407 -0.813072 0.346459 6.941213 -2.250295 33.466035 0.046896 105 O 1.773353 5.404138 11.795626 -0.473261 25.468769 0.38451811E+03 0.84943461E+04 6.778407 5.979855 0.761561 2.319818 0.998598 25.700882 64.605017 0.795055 0.348735 -1.148128 -0.005477 0.005715 -0.006625 0.010322 0.063429 0.026084 -0.003754 -0.009554 0.092878 -0.083264 0.025518 0.057746 7.409917 5.717167 -1.299827 0.470498 6.984305 -2.428695 9.528278 0.001702 106 O 2.658100 4.868865 9.855556 -0.596712 36.518515 0.57146001E+03 0.13978594E+05 8.775693 7.385306 0.268517 2.107449 0.998041 28.973502 77.361619 0.699594 0.357917 -1.137422 -0.077942 -0.013682 0.004088 0.079239 0.006171 -0.024292 0.056079 0.023641 -0.124404 -0.082670 0.032576 0.050094 10.240827 12.244798 -5.387712 -1.250694 10.937999 0.479640 7.539685 -0.000705 107 O 11.780771 9.299230 12.298868 -0.630759 37.176662 0.57087070E+03 0.13930144E+05 8.815608 7.360251 0.450730 2.167334 0.998193 28.792432 76.238995 0.705358 0.355860 -1.141551 0.001606 0.014324 -0.054335 0.056215 0.068624 0.004206 0.004477 0.040789 0.071835 -0.083574 0.022958 0.060616 10.014694 7.577327 -1.472546 -3.259551 7.019928 1.544185 15.446827 0.000976 108 O 11.229090 10.539128 10.577497 -0.532134 30.701433 0.43566865E+03 0.99189848E+04 7.710563 6.360740 0.553534 2.239736 0.998094 26.484406 67.351593 0.772511 0.348249 -1.149751 0.000057 -0.001833 0.008675 0.008866 -0.012120 0.033250 -0.015745 -0.006556 -0.184359 -0.073686 0.020375 0.053311 9.085760 9.260826 -5.199729 -0.600457 11.647081 0.243053 6.349372 -0.000751 109 O 11.683037 10.826421 2.746669 -0.589064 35.250292 0.51567381E+03 0.12265210E+05 8.499467 6.981048 0.529249 2.210005 0.998285 27.815665 72.673629 0.726622 0.354403 -1.142925 -0.014410 -0.044622 -0.023338 0.052377 0.026004 -0.050363 0.009808 -0.018762 -0.060996 -0.067955 0.018375 0.049581 9.772158 6.446110 -2.963376 0.601978 15.795551 0.804451 7.074813 0.002420 110 O 11.091491 9.683296 0.935937 -0.533256 31.865381 0.44151851E+03 0.10077186E+05 7.889787 6.393262 0.611852 2.260780 0.998259 26.409160 67.057542 0.773016 0.347158 -1.151631 0.014123 0.002561 0.003901 0.014874 0.015366 0.010699 -0.013046 0.106894 0.123784 -0.077994 0.029409 0.048585 9.334944 9.212685 -2.311651 5.122802 7.377581 -2.195583 11.414566 0.000337 111 O 2.460061 4.976222 1.848358 -0.541930 29.093294 0.39703704E+03 0.88562444E+04 7.450503 6.075167 0.651291 2.272695 0.998478 26.277176 66.738107 0.787718 0.348591 -1.146326 -0.020517 0.006899 -0.016232 0.027056 -0.002530 -0.015479 -0.015033 0.013806 -0.162518 -0.059720 0.023091 0.036628 8.852123 9.608685 -5.038242 -0.705441 9.910674 1.132130 7.037012 -0.002282 112 O 1.357984 5.668750 0.199886 -0.571091 26.140324 0.39109162E+03 0.86869561E+04 6.826745 5.980942 0.774850 2.288688 0.999182 26.988863 68.303052 0.803943 0.342998 -1.151478 -0.008092 0.010802 0.027971 0.031057 0.052070 0.006267 -0.009477 -0.004760 0.048531 -0.061788 0.017516 0.044272 7.444324 5.796978 -1.241124 -0.144425 6.269256 1.770799 10.266738 -0.000983 113 O 8.203203 9.716562 11.720374 -0.473261 25.468738 0.38451752E+03 0.84943293E+04 6.778400 5.979849 0.761562 2.319819 0.998598 25.700876 64.604979 0.795056 0.348735 -1.148128 -0.005477 -0.005715 0.006624 0.010322 -0.063429 -0.026084 -0.003754 -0.009554 0.092879 -0.083264 0.025519 0.057746 7.409909 5.717159 1.299823 -0.470496 6.984296 -2.428694 9.528273 0.001702 114 O 9.087950 10.251835 13.660444 -0.596710 36.518554 0.57146067E+03 0.13978617E+05 8.775705 7.385315 0.268512 2.107448 0.998041 28.973486 77.361633 0.699593 0.357917 -1.137421 -0.077941 0.013682 -0.004088 0.079238 -0.006170 0.024292 0.056080 0.023642 -0.124404 -0.082671 0.032576 0.050095 10.240843 12.244819 5.387723 1.250691 10.938016 0.479634 7.539694 -0.000704 115 O 5.350921 5.821470 11.217132 -0.630761 37.176554 0.57086886E+03 0.13930085E+05 8.815584 7.360232 0.450739 2.167336 0.998193 28.792430 76.238895 0.705360 0.355859 -1.141551 0.001607 -0.014324 0.054336 0.056215 -0.068624 -0.004207 0.004476 0.040789 0.071836 -0.083574 0.022958 0.060615 10.014665 7.577303 1.472538 3.259537 7.019907 1.544176 15.446783 0.000978 116 O 4.799240 4.581572 12.938503 -0.532134 30.701509 0.43566985E+03 0.99190197E+04 7.710579 6.360752 0.553534 2.239735 0.998094 26.484421 67.351675 0.772510 0.348250 -1.149751 0.000057 0.001833 -0.008675 0.008866 0.012120 -0.033250 -0.015745 -0.006556 -0.184358 -0.073686 0.020375 0.053311 9.085783 9.260851 5.199747 0.600464 11.647113 0.243061 6.349385 -0.000749 117 O 5.253187 4.294279 20.769331 -0.589065 35.250149 0.51567152E+03 0.12265139E+05 8.499436 6.981026 0.529261 2.210008 0.998285 27.815648 72.673482 0.726625 0.354402 -1.142926 -0.014409 0.044623 0.023337 0.052378 -0.026004 0.050363 0.009809 -0.018762 -0.060994 -0.067955 0.018375 0.049580 9.772119 6.446085 2.963358 -0.601974 15.795483 0.804451 7.074788 0.002421 118 O 4.661641 5.437404 22.580063 -0.533256 31.865442 0.44151936E+03 0.10077211E+05 7.889800 6.393271 0.611851 2.260779 0.998259 26.409168 67.057597 0.773015 0.347158 -1.151631 0.014123 -0.002561 -0.003900 0.014874 -0.015367 -0.010699 -0.013046 0.106894 0.123785 -0.077994 0.029409 0.048585 9.334964 9.212704 2.311661 -5.122816 7.377597 -2.195595 11.414591 0.000336 119 O 8.889911 10.144478 21.667642 -0.541930 29.093324 0.39703751E+03 0.88562577E+04 7.450511 6.075172 0.651292 2.272695 0.998478 26.277178 66.738133 0.787717 0.348592 -1.146326 -0.020517 -0.006899 0.016232 0.027056 0.002530 0.015479 -0.015033 0.013806 -0.162515 -0.059719 0.023091 0.036628 8.852134 9.608693 5.038249 0.705446 9.910686 1.132137 7.037023 -0.002280 120 O 7.787834 9.451950 23.316114 -0.571091 26.140317 0.39109144E+03 0.86869512E+04 6.826746 5.980942 0.774849 2.288687 0.999182 26.988848 68.303016 0.803942 0.342998 -1.151478 -0.008093 -0.010802 -0.027971 0.031057 -0.052069 -0.006267 -0.009478 -0.004760 0.048530 -0.061787 0.017516 0.044271 7.444326 5.796978 1.241124 0.144425 6.269257 1.770801 10.266742 -0.000987 121 O 1.773353 2.156212 0.037626 -0.473261 25.468742 0.38451762E+03 0.84943321E+04 6.778400 5.979849 0.761562 2.319819 0.998598 25.700880 64.604990 0.795056 0.348735 -1.148128 -0.005477 -0.005715 -0.006625 0.010322 -0.063428 0.026084 0.003754 -0.009554 0.092879 -0.083264 0.025519 0.057746 7.409909 5.717161 1.299825 0.470498 6.984297 2.428693 9.528269 0.001704 122 O 2.658100 2.691485 21.613556 -0.596714 36.518470 0.57145918E+03 0.13978568E+05 8.775682 7.385298 0.268522 2.107451 0.998041 28.973500 77.361576 0.699595 0.357917 -1.137422 -0.077942 0.013682 0.004088 0.079239 -0.006170 -0.024292 -0.056079 0.023640 -0.124403 -0.082670 0.032575 0.050094 10.240813 12.244781 5.387703 -1.250693 10.937983 -0.479642 7.539675 -0.000704 123 O 11.780771 13.381819 0.540868 -0.630760 37.176590 0.57086930E+03 0.13930100E+05 8.815593 7.360238 0.450734 2.167335 0.998193 28.792422 76.238915 0.705359 0.355859 -1.141551 0.001606 -0.014324 -0.054335 0.056215 -0.068624 0.004207 -0.004476 0.040789 0.071836 -0.083574 0.022958 0.060616 10.014676 7.577311 1.472540 -3.259542 7.019912 -1.544179 15.446805 0.000979 124 O 11.229090 12.141922 22.335497 -0.532134 30.701505 0.43566988E+03 0.99190203E+04 7.710577 6.360751 0.553533 2.239735 0.998094 26.484427 67.351686 0.772510 0.348250 -1.149751 0.000057 0.001833 0.008675 0.008867 0.012120 0.033250 0.015744 -0.006556 -0.184359 -0.073686 0.020375 0.053311 9.085777 9.260845 5.199741 -0.600461 11.647102 -0.243056 6.349385 -0.000749 125 O 11.683037 11.854629 14.504669 -0.589062 35.250440 0.51567619E+03 0.12265284E+05 8.499501 6.981072 0.529245 2.210004 0.998285 27.815677 72.673767 0.726620 0.354404 -1.142924 -0.014410 0.044622 -0.023338 0.052377 -0.026004 -0.050364 -0.009808 -0.018761 -0.060996 -0.067955 0.018374 0.049581 9.772203 6.446138 2.963399 0.601983 15.795633 -0.804448 7.074837 0.002419 126 O 11.091491 12.997754 12.693937 -0.533255 31.865398 0.44151877E+03 0.10077194E+05 7.889793 6.393266 0.611853 2.260781 0.998259 26.409149 67.057531 0.773015 0.347158 -1.151631 0.014123 -0.002560 0.003900 0.014874 -0.015366 0.010699 0.013046 0.106893 0.123784 -0.077994 0.029409 0.048585 9.334951 9.212693 2.311654 5.122807 7.377586 2.195584 11.414573 0.000336 127 O 2.460061 2.584128 13.606358 -0.541931 29.093339 0.39703772E+03 0.88562637E+04 7.450514 6.075174 0.651290 2.272694 0.998478 26.277185 66.738159 0.787717 0.348592 -1.146326 -0.020517 -0.006899 -0.016232 0.027056 0.002530 -0.015479 0.015033 0.013806 -0.162514 -0.059718 0.023091 0.036628 8.852138 9.608701 5.038254 -0.705444 9.910692 -1.132134 7.037021 -0.002279 128 O 1.357984 1.891600 11.957886 -0.571092 26.140384 0.39109273E+03 0.86869878E+04 6.826761 5.980955 0.774846 2.288686 0.999182 26.988866 68.303113 0.803941 0.342999 -1.151478 -0.008093 -0.010803 0.027971 0.031058 -0.052068 0.006267 0.009477 -0.004759 0.048528 -0.061786 0.017515 0.044271 7.444343 5.796993 1.241130 -0.144428 6.269274 -1.770807 10.266761 -0.000987 129 O 8.203203 12.964488 23.478374 -0.473262 25.468783 0.38451836E+03 0.84943531E+04 6.778410 5.979857 0.761562 2.319818 0.998598 25.700889 64.605043 0.795055 0.348735 -1.148128 -0.005477 0.005715 0.006625 0.010322 0.063428 -0.026084 0.003754 -0.009555 0.092878 -0.083264 0.025518 0.057746 7.409921 5.717169 -1.299827 -0.470499 6.984308 2.428699 9.528286 0.001706 130 O 9.087950 12.429215 1.902444 -0.596712 36.518539 0.57146035E+03 0.13978606E+05 8.775701 7.385311 0.268514 2.107449 0.998041 28.973492 77.361631 0.699593 0.357917 -1.137421 -0.077941 -0.013682 -0.004088 0.079238 0.006170 0.024293 -0.056079 0.023642 -0.124403 -0.082670 0.032575 0.050095 10.240838 12.244813 -5.387719 1.250694 10.938010 -0.479639 7.539692 -0.000706 131 O 5.350921 1.738880 22.975132 -0.630761 37.176455 0.57086712E+03 0.13930030E+05 8.815563 7.360217 0.450747 2.167339 0.998193 28.792408 76.238773 0.705361 0.355859 -1.141552 0.001607 0.014323 0.054336 0.056215 0.068624 -0.004207 -0.004475 0.040789 0.071836 -0.083574 0.022958 0.060615 10.014638 7.577284 -1.472531 3.259525 7.019889 -1.544167 15.446742 0.000980 132 O 4.799240 2.978778 1.180503 -0.532134 30.701573 0.43567087E+03 0.99190495E+04 7.710592 6.360761 0.553532 2.239735 0.998094 26.484438 67.351755 0.772509 0.348250 -1.149751 0.000057 -0.001833 -0.008675 0.008867 -0.012120 -0.033250 0.015744 -0.006556 -0.184359 -0.073686 0.020375 0.053312 9.085799 9.260868 -5.199759 0.600466 11.647134 -0.243062 6.349395 -0.000752 133 O 5.253187 3.266071 9.011331 -0.589064 35.250327 0.51567438E+03 0.12265227E+05 8.499475 6.981053 0.529253 2.210006 0.998285 27.815677 72.673675 0.726622 0.354403 -1.142925 -0.014410 -0.044623 0.023337 0.052378 0.026004 0.050363 -0.009808 -0.018762 -0.060995 -0.067955 0.018375 0.049580 9.772170 6.446117 -2.963382 -0.601979 15.795575 -0.804451 7.074818 0.002417 134 O 4.661641 2.122946 10.822063 -0.533255 31.865448 0.44151947E+03 0.10077215E+05 7.889803 6.393273 0.611852 2.260780 0.998259 26.409159 67.057584 0.773014 0.347159 -1.151630 0.014123 0.002560 -0.003900 0.014874 0.015366 -0.010699 0.013046 0.106893 0.123783 -0.077994 0.029409 0.048585 9.334967 9.212710 -2.311662 -5.122818 7.377600 2.195594 11.414592 0.000337 135 O 8.889911 12.536572 9.909642 -0.541930 29.093318 0.39703735E+03 0.88562535E+04 7.450510 6.075171 0.651290 2.272694 0.998478 26.277176 66.738126 0.787718 0.348592 -1.146326 -0.020517 0.006899 0.016232 0.027056 -0.002530 0.015479 0.015032 0.013807 -0.162513 -0.059718 0.023091 0.036628 8.852133 9.608695 -5.038250 0.705443 9.910686 -1.132133 7.037019 -0.002282 136 O 7.787834 13.229100 11.558114 -0.571092 26.140410 0.39109320E+03 0.86870014E+04 6.826769 5.980961 0.774846 2.288686 0.999182 26.988862 68.303130 0.803940 0.342999 -1.151478 -0.008093 0.010803 -0.027971 0.031058 0.052068 -0.006267 0.009477 -0.004759 0.048527 -0.061786 0.017515 0.044271 7.444352 5.796999 -1.241133 0.144430 6.269282 -1.770813 10.266775 -0.000984 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.118729 The total net atomic charge of the unit cell is -0.000002 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= 575378 The rms potential error without charges in kcal/mol is= 7.59992 The rms potential error with partial charges in kcal/mol is= 1.23416 The RRMSE value at monopole order= 0.16239 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.23125 The RRMSE value at monopole order with cloud penetration is= 0.16201 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.67136 The RRMSE value at dipole order= 0.08834 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.66174 The RRMSE value at dipole order with cloud penetration= 0.08707 ****************************************************** 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.