212 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 18.380000 0.000000 0.000000 }, { 9.117813 15.959006 0.000000 }, { 9.117813 5.291739 15.056141 }] Zn 23.897134 15.724945 9.174158 0.966515 Zn 5.594195 1.389339 2.953111 0.972719 Zn 23.897134 13.869267 11.793325 0.966515 Zn 5.594195 3.246724 0.331536 0.972719 Zn 25.508384 12.948716 9.174158 0.966515 Zn 3.981463 4.168121 2.953111 0.972719 Zn 22.291227 12.937241 9.166028 0.969857 Zn 7.198998 4.178109 2.960188 0.969183 Zn 11.107242 8.302029 5.881983 0.966515 Zn 32.634163 17.082624 12.103030 0.972719 Zn 12.718492 7.381478 3.262816 0.966515 Zn 31.021431 18.004021 14.724605 0.972719 Zn 12.718492 5.525800 5.881983 0.966515 Zn 31.021431 19.861406 12.103030 0.972719 Zn 14.324399 8.313504 5.890113 0.969857 Zn 29.416628 17.072636 12.095953 0.969183 H 19.181049 2.766905 5.370525 0.119676 H 26.659482 17.760590 6.696972 0.113778 H 14.711118 13.685969 0.829593 0.119681 H 23.824326 17.092262 14.535199 0.113786 H 11.917642 10.133934 12.636619 0.119673 H 28.646221 11.072133 11.305656 0.113781 H 11.917642 15.281957 5.370525 0.119673 H 28.646221 14.337383 6.696972 0.113781 H 19.181049 5.984152 0.829593 0.119676 H 26.659482 12.207211 14.535199 0.113778 H 14.711118 5.320698 12.636619 0.119681 H 23.824326 19.380391 11.305656 0.113786 H 10.359446 2.774834 5.397627 0.114192 H 21.117652 17.788174 6.739129 0.120180 H 17.500445 15.295220 5.390098 0.120757 H 19.125222 14.356492 6.719556 0.116459 H 10.359446 6.012349 0.828088 0.114192 H 21.117652 12.256129 14.547243 0.120180 H 17.500445 10.156797 12.642642 0.120757 H 19.125222 11.099775 11.316196 0.116459 H 7.548372 7.618392 5.397627 0.114188 H 25.921022 9.511833 6.739129 0.120179 H 21.962040 7.607767 5.390098 0.120757 H 21.952968 9.484207 6.719556 0.116455 H 24.697984 5.968788 9.685616 0.119673 H 7.969405 6.913362 8.359169 0.113781 H 17.434577 15.266593 14.226548 0.119676 H 9.956144 9.043534 0.520942 0.113778 H 21.904508 15.930047 2.419522 0.119681 H 12.791300 1.870354 3.750485 0.113786 H 17.434577 18.483840 9.685616 0.119676 H 9.956144 3.490155 8.359169 0.113778 H 21.904508 7.564776 14.226548 0.119681 H 12.791300 4.158483 0.520942 0.113786 H 24.697984 11.116811 2.419522 0.119673 H 7.969405 10.178612 3.750485 0.113781 H 29.067254 13.632353 9.658514 0.114188 H 10.694604 11.738912 8.317012 0.120179 H 14.653586 13.642978 9.666043 0.120757 H 14.662658 11.766538 8.336585 0.116455 H 26.256180 15.238396 14.228053 0.114192 H 15.497974 8.994616 0.508898 0.120180 H 19.115181 11.093948 2.413499 0.120757 H 17.490404 10.150970 3.739945 0.116459 H 26.256180 18.475911 9.658514 0.114192 H 15.497974 3.462571 8.317012 0.120180 H 19.115181 5.955525 9.666043 0.120757 H 17.490404 6.894253 8.336585 0.116459 C 28.382709 17.837987 5.638073 -0.101825 C 27.396867 17.256230 6.440264 -0.099562 C 23.834049 19.071350 14.959330 -0.101830 C 23.834630 17.935623 14.144492 -0.099567 C 29.568269 10.556540 13.032144 -0.101826 C 28.574091 11.125209 12.230856 -0.099561 C 29.568269 15.795234 5.638073 -0.101826 C 28.574091 15.227840 6.440264 -0.099561 C 28.382709 11.233882 14.959330 -0.101825 C 27.396867 11.797789 14.144492 -0.099562 C 23.834049 20.436760 13.032144 -0.101830 C 23.834630 19.291432 12.230856 -0.099567 C 8.131509 1.769814 4.380283 0.612772 C 18.323992 17.107660 5.259712 -0.017041 C 19.399003 17.846775 5.661260 -0.100553 C 20.389304 17.275855 6.471129 -0.102843 C 18.227328 15.806689 5.657496 -0.106803 C 19.209530 15.243870 6.459536 -0.101581 C 20.293050 15.962321 6.873580 -0.023168 C 21.358522 15.348624 7.744728 0.613013 C 8.131509 4.719313 0.217260 0.612772 C 18.323992 10.634762 14.395779 -0.017041 C 19.399003 11.258671 14.959932 -0.100553 C 20.389304 11.833415 14.152773 -0.102843 C 18.227328 10.578661 13.036510 -0.106803 C 19.209530 11.148706 12.239589 -0.101581 C 20.293050 11.777552 12.780104 -0.023168 C 21.358522 12.395924 11.912268 0.613013 C 5.570514 6.182479 4.380283 0.612770 C 23.944287 7.423735 5.259712 -0.017037 C 25.119330 7.990493 5.661260 -0.100554 C 25.114872 9.133570 6.471129 -0.102844 C 22.766726 7.985180 5.657496 -0.106804 C 22.765284 9.117207 6.459536 -0.101582 C 23.926606 9.701603 6.873580 -0.023163 C 23.922296 10.931171 7.744728 0.613011 C 3.053840 1.772368 4.379831 0.615000 C 29.471340 17.104389 5.244957 -0.022027 C 27.500667 15.960663 6.849791 -0.018997 C 26.442430 15.346490 7.747740 0.610338 C 5.612982 0.310261 0.219820 0.614983 C 23.840857 20.321237 14.397585 -0.022023 C 23.848586 18.047195 12.786428 -0.018992 C 23.882362 16.809127 11.909257 0.610320 C 3.053840 4.719734 0.219820 0.615000 C 29.471340 10.619758 14.397585 -0.022027 C 27.500667 11.754559 12.786428 -0.018997 C 26.442430 12.398058 11.909257 0.610338 C 7.047357 5.455511 9.418068 -0.101826 C 8.041535 6.022905 8.615877 -0.099561 C 8.232917 10.016863 0.096811 -0.101825 C 9.218759 9.452956 0.911649 -0.099562 C 12.781577 0.813985 2.023997 -0.101830 C 12.780996 1.959313 2.825285 -0.099566 C 8.232917 3.412758 9.418068 -0.101825 C 9.218759 3.994515 8.615877 -0.099562 C 12.781577 2.179395 0.096811 -0.101830 C 12.780996 3.315122 0.911649 -0.099567 C 7.047357 10.694205 2.023997 -0.101826 C 8.041535 10.125536 2.825285 -0.099561 C 31.045112 15.068266 10.675858 0.612770 C 12.671339 13.827010 9.796429 -0.017036 C 11.496296 13.260252 9.394881 -0.100554 C 11.500754 12.117175 8.585012 -0.102844 C 13.848900 13.265565 9.398645 -0.106804 C 13.850342 12.133538 8.596605 -0.101582 C 12.689020 11.549142 8.182561 -0.023162 C 12.693330 10.319574 7.311413 0.613011 C 28.484117 16.531432 14.838881 0.612772 C 18.291634 10.615983 0.660362 -0.017041 C 17.216623 9.992074 0.096209 -0.100553 C 16.226322 9.417330 0.903368 -0.102843 C 18.388298 10.672084 2.019631 -0.106803 C 17.406096 10.102039 2.816552 -0.101581 C 16.322576 9.473193 2.276037 -0.023168 C 15.257104 8.854821 3.143873 0.613013 C 28.484117 19.480931 10.675858 0.612772 C 18.291634 4.143085 9.796429 -0.017041 C 17.216623 3.403970 9.394881 -0.100553 C 16.226322 3.974890 8.585012 -0.102843 C 18.388298 5.444056 9.398645 -0.106803 C 17.406096 6.006875 8.596605 -0.101581 C 16.322576 5.288424 8.182561 -0.023168 C 15.257104 5.902121 7.311413 0.613013 C 33.561786 19.478377 10.676310 0.615000 C 7.144286 4.146356 9.811184 -0.022027 C 9.114959 5.290082 8.206350 -0.018997 C 10.173196 5.904255 7.308401 0.610338 C 33.561786 16.531011 14.836321 0.615000 C 7.144286 10.630987 0.658556 -0.022027 C 9.114959 9.496186 2.269713 -0.018997 C 10.173196 8.852687 3.146884 0.610338 C 31.002644 20.940484 14.836321 0.614983 C 12.774769 0.929508 0.658556 -0.022023 C 12.767040 3.203550 2.269713 -0.018992 C 12.733264 4.441618 3.146884 0.610321 O 25.469595 16.081155 8.081685 -0.545220 O 21.273286 2.968860 4.040315 -0.549383 O 23.884835 15.687299 12.491629 -0.545217 O 14.717510 16.091947 1.461198 -0.549379 O 26.597729 12.312179 10.657791 -0.545222 O 13.130897 9.448130 14.697052 -0.549381 O 26.597729 14.137348 8.081685 -0.545222 O 13.130897 16.998422 4.040315 -0.549381 O 25.469595 12.956713 12.491629 -0.545220 O 21.273286 4.796163 1.461198 -0.549383 O 23.884835 16.986572 10.657791 -0.545217 O 14.717510 6.714353 14.697052 -0.549379 O 22.328543 16.079607 8.084545 -0.548066 O 21.201570 14.137469 8.073856 -0.552051 O 8.293596 2.981388 4.054167 -0.550881 O 16.288089 17.002937 4.044079 -0.543559 O 22.328543 12.958898 12.489220 -0.548066 O 21.201570 12.304833 10.660501 -0.552051 O 8.293596 4.813385 1.468425 -0.550881 O 16.288089 9.453178 14.700063 -0.543559 O 25.038196 11.410800 8.084545 -0.548069 O 22.792813 11.395712 8.073856 -0.552047 O 6.702908 5.722188 4.054167 -0.550877 O 22.843402 5.707950 4.044079 -0.543563 O 23.892794 13.866749 9.824584 -1.041935 O 5.592671 3.245839 2.299675 -1.045001 O 10.017897 7.113397 6.974456 -0.545222 O 23.484729 4.252323 11.015826 -0.549381 O 11.146031 8.294032 2.564512 -0.545220 O 15.342340 16.454582 13.594943 -0.549383 O 12.730791 4.264173 4.398350 -0.545218 O 21.898116 14.536392 0.359089 -0.549379 O 11.146031 5.169590 6.974456 -0.545220 O 15.342340 18.281885 11.015826 -0.549383 O 12.730791 5.563446 2.564512 -0.545218 O 21.898116 5.158798 13.594943 -0.549379 O 10.017897 8.938566 4.398350 -0.545222 O 23.484729 11.802615 0.359089 -0.549381 O 11.577430 9.839945 6.971596 -0.548069 O 13.822813 9.855033 6.982285 -0.552047 O 29.912718 15.528557 11.001974 -0.550877 O 13.772224 15.542795 11.012062 -0.543563 O 14.287083 8.291847 2.566921 -0.548066 O 15.414056 8.945912 4.395640 -0.552051 O 28.322030 16.437360 13.587716 -0.550881 O 20.327537 11.797567 0.356078 -0.543559 O 14.287083 5.171138 6.971596 -0.548066 O 15.414056 7.113276 6.982285 -0.552051 O 28.322030 18.269357 11.001974 -0.550881 O 20.327537 4.247808 11.012062 -0.543559 O 12.722832 7.383996 5.231557 -1.041935 O 31.022955 18.004906 12.756466 -1.045001 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Zn 23.897134 15.724945 9.174158 0.966515 86.231175 0.17193822E+04 0.53736870E+05 16.215367 13.804397 0.098594 1.906914 0.998738 45.020406 123.058470 0.471533 0.415617 -1.129453 -0.002222 0.049902 -0.018900 0.053407 0.002751 -0.001455 -0.053957 -0.159128 -0.121412 -0.059668 -0.058538 0.118206 19.067571 20.909307 0.409111 1.042075 17.003465 0.946966 19.289941 -0.000003 2 Zn 5.594195 1.389339 2.953111 0.972719 82.836399 0.16991870E+04 0.52958066E+05 15.831139 13.745418 0.067199 1.899367 0.998454 44.890629 122.601087 0.471313 0.416971 -1.128343 -0.000604 -0.051917 0.017870 0.054909 0.001550 0.000011 -0.055179 -0.158808 -0.121822 -0.060006 -0.058813 0.118819 17.987514 19.424991 0.375008 -0.510179 15.458349 1.841060 19.079202 -0.000002 3 Zn 23.897134 13.869267 11.793325 0.966515 86.231170 0.17193824E+04 0.53736880E+05 16.215367 13.804399 0.098594 1.906913 0.998738 45.020407 123.058479 0.471533 0.415617 -1.129453 -0.002222 -0.001284 0.053345 0.053407 -0.000460 0.003078 0.001788 -0.000522 0.354404 -0.059668 -0.058538 0.118206 19.067570 20.909306 1.118774 0.040433 19.631015 0.023468 16.662389 -0.000003 4 Zn 5.594195 3.246724 0.331536 0.972719 82.836084 0.16991788E+04 0.52957728E+05 15.831080 13.745369 0.067220 1.899373 0.998455 44.890557 122.600678 0.471315 0.416970 -1.128344 -0.000603 -0.000357 -0.054904 0.054909 0.000525 0.001458 0.000849 0.000605 0.356411 -0.060007 -0.058812 0.118820 17.987446 19.424929 -0.356969 0.522955 19.832871 0.303522 14.704538 -0.000002 5 Zn 25.508384 12.948716 9.174158 0.966515 86.230072 0.17193545E+04 0.53735743E+05 16.215178 13.804243 0.098678 1.906939 0.998737 45.020134 123.057086 0.471539 0.415615 -1.129455 0.042227 -0.026686 -0.018907 0.053411 -0.067140 -0.047569 0.025505 0.085558 -0.121415 -0.059663 -0.058542 0.118205 19.067340 18.316857 1.890100 1.339132 19.595493 0.435068 19.289671 -0.000003 6 Zn 3.981463 4.168121 2.953111 0.972719 82.835206 0.16991547E+04 0.52956755E+05 15.830929 13.745237 0.067301 1.899398 0.998454 44.890320 122.599497 0.471319 0.416968 -1.128346 -0.045377 0.025231 0.017877 0.054912 -0.067612 -0.047903 0.027385 0.083327 -0.121822 -0.060010 -0.058807 0.118817 17.987271 16.757325 1.898975 1.345422 18.125567 -1.356254 19.078922 -0.000002 7 Zn 22.291227 12.937241 9.166028 0.969857 88.071218 0.17135434E+04 0.53533875E+05 16.494776 13.818618 0.072825 1.899679 0.998515 45.047988 123.298326 0.469145 0.417893 -1.127385 -0.044459 -0.025805 -0.018283 0.054560 0.069813 0.049462 0.028709 0.079785 -0.120147 -0.060389 -0.060380 0.120769 19.908587 18.096005 -2.112264 -1.496533 20.509609 -0.868559 21.120148 -0.000001 8 Zn 7.198998 4.178109 2.960188 0.969183 80.248775 0.17125948E+04 0.53478831E+05 15.505245 13.792032 0.061519 1.896141 0.998547 44.990589 122.976738 0.470918 0.416517 -1.128694 0.045572 0.026451 0.018741 0.055925 0.071238 0.050472 0.029295 0.081415 -0.122600 -0.061622 -0.061613 0.123235 17.201173 16.355156 -0.985894 -0.698504 17.481705 -0.405385 17.766658 -0.000004 9 Zn 11.107242 8.302029 5.881983 0.966515 86.230069 0.17193544E+04 0.53735740E+05 16.215178 13.804243 0.098678 1.906939 0.998737 45.020133 123.057083 0.471539 0.415615 -1.129455 -0.042227 0.026686 0.018907 0.053411 -0.067140 -0.047569 0.025505 0.085558 -0.121415 -0.059663 -0.058542 0.118205 19.067340 18.316857 1.890100 1.339132 19.595492 0.435068 19.289671 -0.000003 10 Zn 32.634163 17.082624 12.103030 0.972719 82.835205 0.16991547E+04 0.52956754E+05 15.830929 13.745237 0.067301 1.899398 0.998454 44.890319 122.599496 0.471319 0.416968 -1.128346 0.045377 -0.025231 -0.017877 0.054912 -0.067612 -0.047903 0.027385 0.083327 -0.121822 -0.060010 -0.058807 0.118817 17.987272 16.757326 1.898975 1.345422 18.125567 -1.356255 19.078922 -0.000002 11 Zn 12.718492 7.381478 3.262816 0.966515 86.231170 0.17193824E+04 0.53736880E+05 16.215367 13.804399 0.098594 1.906913 0.998738 45.020407 123.058480 0.471533 0.415617 -1.129453 0.002222 0.001284 -0.053345 0.053407 -0.000460 0.003078 0.001788 -0.000522 0.354404 -0.059668 -0.058538 0.118206 19.067571 20.909306 1.118775 0.040433 19.631016 0.023469 16.662389 -0.000003 12 Zn 31.021431 18.004021 14.724605 0.972719 82.836082 0.16991787E+04 0.52957726E+05 15.831080 13.745368 0.067220 1.899373 0.998455 44.890557 122.600675 0.471315 0.416970 -1.128344 0.000603 0.000357 0.054905 0.054909 0.000525 0.001458 0.000849 0.000605 0.356411 -0.060007 -0.058812 0.118820 17.987445 19.424928 -0.356969 0.522955 19.832870 0.303522 14.704537 -0.000002 13 Zn 12.718492 5.525800 5.881983 0.966515 86.231179 0.17193822E+04 0.53736874E+05 16.215367 13.804398 0.098594 1.906913 0.998738 45.020407 123.058475 0.471533 0.415617 -1.129453 0.002222 -0.049902 0.018900 0.053407 0.002751 -0.001455 -0.053957 -0.159128 -0.121412 -0.059668 -0.058538 0.118206 19.067572 20.909308 0.409111 1.042075 17.003465 0.946966 19.289942 -0.000003 14 Zn 31.021431 19.861406 12.103030 0.972719 82.836396 0.16991869E+04 0.52958063E+05 15.831139 13.745418 0.067200 1.899367 0.998454 44.890628 122.601084 0.471313 0.416971 -1.128343 0.000604 0.051917 -0.017870 0.054909 0.001550 0.000011 -0.055179 -0.158808 -0.121822 -0.060006 -0.058813 0.118819 17.987514 19.424991 0.375008 -0.510180 15.458349 1.841061 19.079202 -0.000002 15 Zn 14.324399 8.313504 5.890113 0.969857 88.071217 0.17135434E+04 0.53533874E+05 16.494776 13.818618 0.072825 1.899679 0.998515 45.047987 123.298325 0.469145 0.417893 -1.127385 0.044459 0.025805 0.018283 0.054560 0.069813 0.049462 0.028709 0.079785 -0.120147 -0.060389 -0.060380 0.120769 19.908588 18.096005 -2.112264 -1.496533 20.509609 -0.868559 21.120149 -0.000001 16 Zn 29.416628 17.072636 12.095953 0.969183 80.248780 0.17125949E+04 0.53478837E+05 15.505246 13.792032 0.061519 1.896141 0.998547 44.990591 122.976745 0.470918 0.416517 -1.128694 -0.045572 -0.026451 -0.018741 0.055925 0.071238 0.050472 0.029295 0.081415 -0.122601 -0.061622 -0.061613 0.123235 17.201174 16.355157 -0.985894 -0.698504 17.481706 -0.405385 17.766659 -0.000004 17 H 19.181049 2.766905 5.370525 0.119676 1.136902 0.83039556E+01 0.80852645E+02 1.688294 1.602075 -0.912648 2.448300 0.998932 3.235321 8.517160 0.542731 1.159076 -0.739575 -0.006175 0.038872 -0.010250 0.040672 -0.010148 -0.004423 -0.004885 -0.013621 -0.033139 -0.015543 -0.002383 0.017926 1.706610 1.483307 -0.026210 -0.107593 2.133185 -0.301596 1.503336 -0.000002 18 H 26.659482 17.760590 6.696972 0.113778 1.137420 0.81840690E+01 0.80303443E+02 1.752576 1.635840 -1.094760 2.358171 0.996948 3.469727 9.516326 0.509093 1.226150 -0.721008 -0.030185 0.021246 0.007498 0.037666 -0.009330 -0.003854 -0.006886 -0.002081 -0.030515 -0.015407 0.000636 0.014771 1.808349 2.089417 -0.401071 -0.347513 1.762814 0.144239 1.572816 -0.000001 19 H 14.711118 13.685969 0.829593 0.119681 1.136896 0.83039016E+01 0.80852061E+02 1.688297 1.602077 -0.912686 2.448290 0.998931 3.235295 8.517114 0.542727 1.159087 -0.739573 -0.000268 -0.006959 0.040073 0.040673 0.000586 -0.000981 -0.008776 -0.018192 0.038460 -0.015545 -0.002381 0.017926 1.706613 1.313429 -0.013140 -0.027775 1.553775 0.028478 2.252636 -0.000002 20 H 23.824326 17.092262 14.535199 0.113786 1.137407 0.81839574E+01 0.80302099E+02 1.752565 1.635831 -1.094865 2.358133 0.996944 3.469695 9.516233 0.509094 1.226154 -0.721007 -0.002715 -0.033215 0.017558 0.037668 0.003791 -0.003969 -0.006396 -0.020096 0.025928 -0.015409 0.000638 0.014771 1.808338 1.386726 -0.059377 0.018765 2.386614 -0.313790 1.651672 -0.000001 21 H 11.917642 10.133934 12.636619 0.119673 1.136888 0.83038066E+01 0.80850663E+02 1.688264 1.602048 -0.912686 2.448278 0.998932 3.235300 8.517019 0.542743 1.159058 -0.739580 0.030688 -0.017842 -0.019853 0.040672 -0.009726 -0.008263 0.005731 0.009769 0.027872 -0.015543 -0.002383 0.017926 1.706579 1.950643 -0.394630 -0.172110 1.556330 0.094661 1.612765 -0.000002 22 H 28.646221 11.072133 11.305656 0.113781 1.137418 0.81840459E+01 0.80303162E+02 1.752573 1.635838 -1.094755 2.358177 0.996949 3.469721 9.516307 0.509094 1.226150 -0.721008 0.003473 -0.005112 -0.037156 0.037667 -0.009312 -0.002698 0.007176 0.005203 0.030146 -0.015407 0.000636 0.014771 1.808346 1.497678 -0.065372 -0.043798 1.425214 -0.046661 2.502144 -0.000001 23 H 11.917642 15.281957 5.370525 0.119673 1.136887 0.83037954E+01 0.80850515E+02 1.688262 1.602046 -0.912686 2.448278 0.998932 3.235299 8.517010 0.542744 1.159056 -0.739580 0.030688 -0.024646 -0.010250 0.040672 -0.011020 -0.006436 -0.001417 -0.010568 -0.033138 -0.015543 -0.002383 0.017926 1.706577 1.950640 -0.293225 -0.315234 1.665782 0.056191 1.503309 -0.000002 24 H 28.646221 14.337383 6.696972 0.113781 1.137418 0.81840526E+01 0.80303237E+02 1.752573 1.635838 -1.094755 2.358177 0.996949 3.469722 9.516308 0.509094 1.226149 -0.721008 0.003473 -0.036749 0.007498 0.037667 -0.005633 -0.007891 0.000069 -0.015018 -0.030517 -0.015408 0.000636 0.014771 1.808346 1.497678 -0.062996 -0.047151 2.354546 -0.373290 1.572814 -0.000001 25 H 19.181049 5.984152 0.829593 0.119676 1.136902 0.83039579E+01 0.80852690E+02 1.688296 1.602077 -0.912648 2.448300 0.998932 3.235322 8.517170 0.542730 1.159078 -0.739575 -0.006175 0.003219 0.040071 0.040672 -0.007537 -0.008107 0.003503 0.010245 0.038458 -0.015543 -0.002383 0.017926 1.706612 1.483309 -0.110197 0.010949 1.383895 -0.038244 2.252631 -0.000002 26 H 26.659482 12.207211 14.535199 0.113778 1.137420 0.81840700E+01 0.80303457E+02 1.752576 1.635840 -1.094760 2.358171 0.996948 3.469727 9.516327 0.509093 1.226150 -0.721007 -0.030185 0.014119 0.017558 0.037666 -0.006730 -0.007524 -0.000273 0.016733 0.025927 -0.015407 0.000636 0.014771 1.808349 2.089417 -0.460841 -0.263151 1.683949 0.171957 1.651682 -0.000001 27 H 14.711118 5.320698 12.636619 0.119681 1.136896 0.83039073E+01 0.80852132E+02 1.688298 1.602078 -0.912686 2.448290 0.998931 3.235295 8.517115 0.542726 1.159087 -0.739573 -0.000268 0.035498 -0.019853 0.040673 -0.000731 0.000878 -0.010017 -0.021721 0.027873 -0.015545 -0.002381 0.017926 1.706614 1.313430 -0.030561 -0.003187 2.193616 -0.196405 1.612797 -0.000002 28 H 23.824326 19.380391 11.305656 0.113786 1.137407 0.81839535E+01 0.80302052E+02 1.752565 1.635831 -1.094865 2.358133 0.996944 3.469695 9.516233 0.509094 1.226154 -0.721007 -0.002715 0.005551 -0.037157 0.037668 -0.002488 0.004892 -0.005902 -0.018690 0.030148 -0.015409 0.000638 0.014771 1.808337 1.386726 -0.001985 -0.062240 1.536155 -0.014882 2.502131 -0.000001 29 H 10.359446 2.774834 5.397627 0.114192 1.057077 0.76646585E+01 0.75124981E+02 1.759321 1.652095 -1.273656 2.274070 0.994447 3.735948 10.765804 0.467957 1.335391 -0.695069 0.004088 0.037190 -0.010556 0.038875 0.003870 0.004726 -0.005791 -0.013359 -0.023261 -0.012696 0.000050 0.012646 1.815685 1.553340 0.050703 0.024582 2.303911 -0.256836 1.589804 -0.000001 30 H 21.117652 17.788174 6.739129 0.120180 1.057156 0.75619869E+01 0.72991507E+02 1.695509 1.593990 -0.952242 2.432423 0.998464 3.386811 9.314360 0.503620 1.259988 -0.713722 0.031089 0.024189 0.010624 0.040798 0.011223 0.005432 -0.000344 -0.005379 -0.028937 -0.013109 -0.003630 0.016739 1.745392 1.992329 0.274467 0.276171 1.707114 0.056192 1.536734 -0.000001 31 H 17.500445 15.295220 5.390098 0.120757 1.123975 0.80017173E+01 0.77047302E+02 1.663060 1.561779 -0.915744 2.448557 0.998915 3.189004 8.297948 0.556474 1.143107 -0.743529 -0.029744 -0.023682 -0.009975 0.039307 0.010824 0.006118 -0.002643 -0.010335 -0.033207 -0.015762 -0.001806 0.017568 1.702871 1.984859 0.335381 0.292482 1.656675 0.087216 1.467078 -0.000001 32 H 19.125222 14.356492 6.719556 0.116459 1.145806 0.81417932E+01 0.78514237E+02 1.663573 1.558656 -0.925423 2.440086 0.998740 3.201694 8.260464 0.567631 1.118953 -0.749630 -0.006303 -0.037695 0.009371 0.039351 0.010536 0.005532 -0.003588 -0.013640 -0.034335 -0.016109 -0.002174 0.018282 1.707549 1.467364 0.017282 0.087607 2.182851 -0.294361 1.472433 -0.000001 33 H 10.359446 6.012349 0.828088 0.114192 1.057077 0.76646621E+01 0.75125023E+02 1.759321 1.652095 -1.273656 2.274070 0.994447 3.735948 10.765804 0.467957 1.335391 -0.695069 0.004088 0.002373 0.038586 0.038875 0.005742 0.002084 0.001211 0.006561 0.036498 -0.012696 0.000050 0.012646 1.815685 1.553340 0.040004 0.039684 1.507629 0.023031 2.386086 -0.000001 34 H 21.117652 12.256129 14.547243 0.120180 1.057156 0.75619832E+01 0.72991463E+02 1.695508 1.593989 -0.952242 2.432423 0.998464 3.386811 9.314360 0.503620 1.259988 -0.713722 0.031089 0.018044 0.019298 0.040798 0.008847 0.008787 0.005099 0.010107 0.017522 -0.013109 -0.003630 0.016739 1.745392 1.992329 0.351555 0.167365 1.590623 0.097134 1.653224 -0.000001 35 H 17.500445 10.156797 12.642642 0.120757 1.123975 0.80017157E+01 0.77047288E+02 1.663060 1.561779 -0.915744 2.448556 0.998915 3.189004 8.297950 0.556474 1.143108 -0.743529 -0.029744 -0.017263 -0.019035 0.039307 0.009361 0.008183 0.004749 0.010696 0.029885 -0.015762 -0.001806 0.017568 1.702871 1.984860 0.387142 0.219424 1.542491 0.127348 1.581263 -0.000001 36 H 19.125222 11.099775 11.316196 0.116459 1.145805 0.81417885E+01 0.78514182E+02 1.663573 1.558656 -0.925423 2.440086 0.998740 3.201694 8.260464 0.567631 1.118953 -0.749630 -0.006303 -0.003658 -0.038670 0.039351 0.008712 0.008106 0.004705 0.009955 0.036449 -0.016109 -0.002174 0.018282 1.707549 1.467364 0.088381 -0.012744 1.366375 -0.007396 2.288908 -0.000001 37 H 7.548372 7.618392 5.397627 0.114188 1.057092 0.76647876E+01 0.75126471E+02 1.759328 1.652101 -1.273663 2.274063 0.994446 3.735968 10.765835 0.467960 1.335378 -0.695071 0.034319 -0.014899 -0.010556 0.038875 -0.003789 -0.002684 0.006977 0.013452 -0.023260 -0.012696 0.000050 0.012646 1.815692 2.162891 -0.297547 -0.210812 1.694375 0.148755 1.589810 -0.000001 38 H 25.921022 9.511833 6.739129 0.120179 1.057174 0.75621466E+01 0.72993475E+02 1.695530 1.594008 -0.952259 2.432416 0.998464 3.386851 9.314514 0.503616 1.259990 -0.713722 0.036425 0.014995 0.010624 0.040798 0.003383 0.002397 0.004887 0.022066 -0.028937 -0.013108 -0.003630 0.016738 1.745415 2.013771 0.262236 0.185795 1.685721 0.211924 1.536753 -0.000001 39 H 21.962040 7.607767 5.390098 0.120757 1.123989 0.80018406E+01 0.77048822E+02 1.663077 1.561793 -0.915765 2.448548 0.998915 3.189021 8.298023 0.556470 1.143111 -0.743528 -0.035317 -0.014079 -0.009975 0.039307 0.001046 0.000741 0.006624 0.023895 -0.033207 -0.015762 -0.001805 0.017567 1.702888 2.026378 0.311678 0.220824 1.615196 0.210695 1.467092 -0.000001 40 H 21.952968 9.484207 6.719556 0.116455 1.145818 0.81419012E+01 0.78515536E+02 1.663585 1.558666 -0.925495 2.440048 0.998739 3.201714 8.260528 0.567629 1.118953 -0.749630 -0.035856 0.013227 0.009371 0.039350 -0.000524 -0.000371 0.006583 0.025078 -0.034332 -0.016108 -0.002173 0.018281 1.707562 2.021684 -0.299409 -0.212132 1.628560 0.222095 1.472443 -0.000001 41 H 24.697984 5.968788 9.685616 0.119673 1.136887 0.83037978E+01 0.80850548E+02 1.688262 1.602047 -0.912686 2.448278 0.998932 3.235299 8.517012 0.542744 1.159057 -0.739580 -0.030688 0.024646 0.010250 0.040672 -0.011020 -0.006436 -0.001417 -0.010568 -0.033138 -0.015543 -0.002383 0.017926 1.706577 1.950641 -0.293225 -0.315235 1.665782 0.056191 1.503309 -0.000002 42 H 7.969405 6.913362 8.359169 0.113781 1.137418 0.81840524E+01 0.80303238E+02 1.752573 1.635838 -1.094755 2.358176 0.996949 3.469722 9.516309 0.509094 1.226149 -0.721008 -0.003473 0.036749 -0.007498 0.037667 -0.005633 -0.007891 0.000069 -0.015018 -0.030517 -0.015408 0.000636 0.014771 1.808346 1.497678 -0.062996 -0.047151 2.354546 -0.373290 1.572814 -0.000001 43 H 17.434577 15.266593 14.226548 0.119676 1.136903 0.83039591E+01 0.80852705E+02 1.688296 1.602077 -0.912648 2.448300 0.998932 3.235322 8.517170 0.542730 1.159078 -0.739575 0.006175 -0.003219 -0.040071 0.040672 -0.007537 -0.008107 0.003503 0.010245 0.038458 -0.015543 -0.002383 0.017926 1.706612 1.483309 -0.110197 0.010949 1.383895 -0.038244 2.252631 -0.000002 44 H 9.956144 9.043534 0.520942 0.113778 1.137420 0.81840698E+01 0.80303457E+02 1.752576 1.635841 -1.094760 2.358171 0.996948 3.469727 9.516328 0.509093 1.226151 -0.721007 0.030185 -0.014119 -0.017558 0.037666 -0.006730 -0.007524 -0.000273 0.016733 0.025927 -0.015407 0.000636 0.014771 1.808349 2.089417 -0.460841 -0.263152 1.683949 0.171957 1.651682 -0.000001 45 H 21.904508 15.930047 2.419522 0.119681 1.136896 0.83039068E+01 0.80852123E+02 1.688298 1.602078 -0.912686 2.448290 0.998931 3.235295 8.517114 0.542727 1.159087 -0.739573 0.000268 -0.035498 0.019853 0.040673 -0.000731 0.000878 -0.010017 -0.021721 0.027873 -0.015545 -0.002381 0.017926 1.706614 1.313430 -0.030561 -0.003187 2.193615 -0.196405 1.612797 -0.000002 46 H 12.791300 1.870354 3.750485 0.113786 1.137407 0.81839546E+01 0.80302067E+02 1.752565 1.635831 -1.094865 2.358133 0.996944 3.469695 9.516234 0.509093 1.226154 -0.721007 0.002715 -0.005551 0.037157 0.037668 -0.002488 0.004892 -0.005902 -0.018690 0.030148 -0.015409 0.000638 0.014771 1.808337 1.386726 -0.001985 -0.062240 1.536155 -0.014882 2.502131 -0.000001 47 H 17.434577 18.483840 9.685616 0.119676 1.136902 0.83039574E+01 0.80852669E+02 1.688294 1.602075 -0.912648 2.448300 0.998932 3.235321 8.517161 0.542731 1.159076 -0.739575 0.006175 -0.038872 0.010250 0.040672 -0.010148 -0.004423 -0.004885 -0.013621 -0.033139 -0.015543 -0.002383 0.017926 1.706610 1.483308 -0.026210 -0.107593 2.133186 -0.301596 1.503337 -0.000002 48 H 9.956144 3.490155 8.359169 0.113778 1.137420 0.81840699E+01 0.80303458E+02 1.752576 1.635841 -1.094761 2.358171 0.996948 3.469727 9.516328 0.509093 1.226151 -0.721007 0.030185 -0.021246 -0.007498 0.037666 -0.009330 -0.003854 -0.006886 -0.002081 -0.030515 -0.015407 0.000636 0.014771 1.808350 2.089418 -0.401071 -0.347513 1.762815 0.144239 1.572817 -0.000001 49 H 21.904508 7.564776 14.226548 0.119681 1.136896 0.83039040E+01 0.80852094E+02 1.688298 1.602078 -0.912686 2.448290 0.998931 3.235295 8.517116 0.542726 1.159088 -0.739573 0.000268 0.006959 -0.040073 0.040673 0.000586 -0.000981 -0.008776 -0.018192 0.038460 -0.015545 -0.002381 0.017926 1.706614 1.313430 -0.013140 -0.027775 1.553776 0.028478 2.252637 -0.000002 50 H 12.791300 4.158483 0.520942 0.113786 1.137407 0.81839617E+01 0.80302149E+02 1.752565 1.635831 -1.094866 2.358133 0.996944 3.469696 9.516235 0.509094 1.226153 -0.721007 0.002715 0.033215 -0.017558 0.037668 0.003791 -0.003969 -0.006396 -0.020096 0.025928 -0.015409 0.000638 0.014771 1.808338 1.386726 -0.059377 0.018765 2.386614 -0.313790 1.651672 -0.000001 51 H 24.697984 11.116811 2.419522 0.119673 1.136888 0.83038072E+01 0.80850668E+02 1.688264 1.602048 -0.912686 2.448278 0.998932 3.235300 8.517018 0.542744 1.159058 -0.739580 -0.030688 0.017842 0.019853 0.040672 -0.009726 -0.008263 0.005731 0.009769 0.027872 -0.015543 -0.002383 0.017926 1.706579 1.950642 -0.394630 -0.172110 1.556330 0.094661 1.612764 -0.000002 52 H 7.969405 10.178612 3.750485 0.113781 1.137418 0.81840503E+01 0.80303212E+02 1.752573 1.635838 -1.094755 2.358176 0.996949 3.469722 9.516309 0.509094 1.226149 -0.721008 -0.003473 0.005112 0.037156 0.037667 -0.009312 -0.002698 0.007176 0.005203 0.030146 -0.015407 0.000636 0.014771 1.808346 1.497678 -0.065372 -0.043798 1.425215 -0.046661 2.502145 -0.000001 53 H 29.067254 13.632353 9.658514 0.114188 1.057093 0.76647942E+01 0.75126545E+02 1.759328 1.652101 -1.273663 2.274063 0.994446 3.735969 10.765835 0.467961 1.335377 -0.695072 -0.034319 0.014899 0.010556 0.038875 -0.003789 -0.002684 0.006977 0.013452 -0.023260 -0.012696 0.000050 0.012646 1.815692 2.162891 -0.297547 -0.210812 1.694375 0.148755 1.589810 -0.000001 54 H 10.694604 11.738912 8.317012 0.120179 1.057174 0.75621463E+01 0.72993473E+02 1.695530 1.594008 -0.952259 2.432415 0.998464 3.386851 9.314515 0.503616 1.259991 -0.713721 -0.036425 -0.014995 -0.010624 0.040798 0.003383 0.002397 0.004887 0.022066 -0.028937 -0.013108 -0.003630 0.016738 1.745415 2.013772 0.262236 0.185795 1.685721 0.211924 1.536753 -0.000001 55 H 14.653586 13.642978 9.666043 0.120757 1.123989 0.80018406E+01 0.77048822E+02 1.663077 1.561793 -0.915765 2.448548 0.998915 3.189021 8.298023 0.556470 1.143111 -0.743528 0.035317 0.014079 0.009975 0.039307 0.001046 0.000741 0.006624 0.023895 -0.033207 -0.015762 -0.001805 0.017567 1.702888 2.026378 0.311678 0.220824 1.615196 0.210695 1.467092 -0.000001 56 H 14.662658 11.766538 8.336585 0.116455 1.145818 0.81418993E+01 0.78515511E+02 1.663585 1.558666 -0.925495 2.440049 0.998739 3.201714 8.260527 0.567629 1.118952 -0.749630 0.035856 -0.013227 -0.009371 0.039350 -0.000524 -0.000371 0.006583 0.025078 -0.034332 -0.016108 -0.002173 0.018281 1.707562 2.021683 -0.299409 -0.212132 1.628560 0.222095 1.472442 -0.000001 57 H 26.256180 15.238396 14.228053 0.114192 1.057077 0.76646628E+01 0.75125030E+02 1.759321 1.652095 -1.273656 2.274070 0.994447 3.735948 10.765803 0.467957 1.335390 -0.695069 -0.004088 -0.002373 -0.038586 0.038875 0.005742 0.002084 0.001211 0.006561 0.036498 -0.012696 0.000050 0.012646 1.815685 1.553340 0.040004 0.039684 1.507629 0.023031 2.386086 -0.000001 58 H 15.497974 8.994616 0.508898 0.120180 1.057156 0.75619838E+01 0.72991475E+02 1.695509 1.593990 -0.952242 2.432423 0.998464 3.386811 9.314362 0.503620 1.259988 -0.713722 -0.031089 -0.018044 -0.019298 0.040798 0.008847 0.008787 0.005099 0.010107 0.017522 -0.013109 -0.003630 0.016739 1.745393 1.992330 0.351555 0.167365 1.590623 0.097134 1.653224 -0.000001 59 H 19.115181 11.093948 2.413499 0.120757 1.123975 0.80017157E+01 0.77047289E+02 1.663060 1.561779 -0.915744 2.448556 0.998915 3.189004 8.297950 0.556474 1.143108 -0.743529 0.029744 0.017263 0.019035 0.039307 0.009361 0.008183 0.004749 0.010696 0.029885 -0.015762 -0.001806 0.017568 1.702871 1.984860 0.387142 0.219424 1.542491 0.127348 1.581263 -0.000001 60 H 17.490404 10.150970 3.739945 0.116459 1.145805 0.81417898E+01 0.78514193E+02 1.663572 1.558655 -0.925423 2.440086 0.998740 3.201695 8.260465 0.567631 1.118952 -0.749630 0.006303 0.003658 0.038670 0.039351 0.008712 0.008106 0.004705 0.009955 0.036449 -0.016109 -0.002174 0.018282 1.707548 1.467364 0.088381 -0.012744 1.366374 -0.007396 2.288907 -0.000001 61 H 26.256180 18.475911 9.658514 0.114192 1.057077 0.76646585E+01 0.75124981E+02 1.759321 1.652095 -1.273656 2.274070 0.994447 3.735948 10.765804 0.467957 1.335391 -0.695069 -0.004088 -0.037190 0.010556 0.038875 0.003870 0.004726 -0.005791 -0.013359 -0.023261 -0.012696 0.000050 0.012646 1.815685 1.553340 0.050703 0.024582 2.303911 -0.256836 1.589804 -0.000001 62 H 15.497974 3.462571 8.317012 0.120180 1.057156 0.75619876E+01 0.72991519E+02 1.695509 1.593990 -0.952242 2.432423 0.998464 3.386811 9.314362 0.503620 1.259988 -0.713722 -0.031089 -0.024189 -0.010624 0.040798 0.011223 0.005432 -0.000344 -0.005379 -0.028937 -0.013109 -0.003630 0.016739 1.745393 1.992330 0.274467 0.276171 1.707114 0.056192 1.536735 -0.000001 63 H 19.115181 5.955525 9.666043 0.120757 1.123975 0.80017172E+01 0.77047301E+02 1.663060 1.561779 -0.915744 2.448557 0.998915 3.189004 8.297948 0.556474 1.143107 -0.743529 0.029744 0.023682 0.009975 0.039307 0.010824 0.006118 -0.002643 -0.010335 -0.033207 -0.015762 -0.001806 0.017568 1.702871 1.984859 0.335381 0.292482 1.656675 0.087216 1.467078 -0.000001 64 H 17.490404 6.894253 8.336585 0.116459 1.145806 0.81417932E+01 0.78514237E+02 1.663573 1.558656 -0.925423 2.440086 0.998740 3.201694 8.260464 0.567631 1.118953 -0.749630 0.006303 0.037695 -0.009371 0.039351 0.010536 0.005532 -0.003588 -0.013640 -0.034335 -0.016109 -0.002174 0.018282 1.707549 1.467364 0.017282 0.087607 2.182851 -0.294361 1.472433 -0.000001 65 C 28.382709 17.837987 5.638073 -0.101825 32.411957 0.40820296E+03 0.94563571E+04 8.868083 6.772142 0.055153 1.993386 0.999643 28.865705 82.645838 0.627554 0.421315 -1.060029 -0.005393 -0.022218 0.011467 0.025577 -0.009638 0.011842 -0.006871 -0.044279 -0.021451 -0.026429 -0.003667 0.030096 10.341190 12.633724 0.884388 -5.535429 9.294695 -2.395173 9.095152 -0.000003 66 C 27.396867 17.256230 6.440264 -0.099562 33.032771 0.41595338E+03 0.96996463E+04 9.032021 6.874864 -0.000906 1.976626 0.999694 29.068948 84.020055 0.616425 0.426103 -1.055041 0.026179 -0.007755 -0.012413 0.029992 -0.020238 0.007858 0.009201 0.013597 -0.011024 -0.026024 0.002794 0.023230 10.548860 11.519612 1.038475 -4.890995 11.044058 -2.947649 9.082908 -0.000002 67 C 23.834049 19.071350 14.959330 -0.101830 32.411919 0.40820217E+03 0.94563243E+04 8.868020 6.772089 0.055033 1.993347 0.999642 28.865791 82.645741 0.627564 0.421310 -1.060034 0.000322 -0.006398 -0.024762 0.025578 -0.000572 -0.002187 -0.013746 0.019164 0.079236 -0.026421 -0.003686 0.030107 10.341122 4.606539 -0.342882 -0.243747 15.645594 3.214066 10.771233 -0.000003 68 C 23.834630 17.935623 14.144492 -0.099567 33.032968 0.41595616E+03 0.96997202E+04 9.032024 6.874861 -0.001012 1.976590 0.999693 29.069074 84.020261 0.616429 0.426100 -1.055044 0.000585 0.029814 -0.003197 0.029991 0.003243 -0.004881 -0.022203 -0.002216 -0.031711 -0.026017 0.002778 0.023239 10.548876 4.776361 -0.417344 -0.173373 14.197610 3.095246 12.672658 -0.000002 69 C 29.568269 10.556540 13.032144 -0.101826 32.411782 0.40820062E+03 0.94562793E+04 8.868014 6.772096 0.055132 1.993380 0.999643 28.865650 82.645299 0.627561 0.421312 -1.060032 -0.021968 0.012919 0.002178 0.025578 -0.008035 -0.022582 0.013115 0.004237 -0.026354 -0.026430 -0.003667 0.030097 10.341102 10.878146 -3.926792 3.380631 7.046360 -2.210922 13.098799 -0.000003 70 C 28.574091 11.125209 12.230856 -0.099561 33.032837 0.41595467E+03 0.96996871E+04 9.032051 6.874891 -0.000883 1.976633 0.999694 29.068962 84.020242 0.616421 0.426105 -1.055040 0.006252 -0.002899 0.029188 0.029991 0.009751 -0.008110 0.010022 -0.019687 0.055226 -0.026024 0.002793 0.023231 10.548891 12.055719 -4.460836 2.343944 7.497484 -1.726418 12.093470 -0.000002 71 C 29.568269 15.795234 5.638073 -0.101826 32.411770 0.40820051E+03 0.94562761E+04 8.868012 6.772095 0.055133 1.993380 0.999643 28.865646 82.645279 0.627561 0.421312 -1.060032 -0.021968 0.006338 0.011466 0.025578 -0.023969 -0.000092 0.013690 0.005874 -0.021443 -0.026429 -0.003667 0.030097 10.341099 10.878146 1.887317 -4.825600 11.050080 -3.618099 9.095072 -0.000003 72 C 28.574091 15.227840 6.440264 -0.099561 33.032844 0.41595471E+03 0.96996882E+04 9.032052 6.874891 -0.000883 1.976633 0.999694 29.068961 84.020237 0.616421 0.426105 -1.055040 0.006252 0.026576 -0.012413 0.029991 -0.004418 0.011889 0.002260 -0.041774 -0.011032 -0.026024 0.002793 0.023231 10.548893 12.055721 0.732199 -4.985684 10.508021 -2.784523 9.082936 -0.000002 73 C 28.382709 11.233882 14.959330 -0.101825 32.411922 0.40820254E+03 0.94563453E+04 8.868077 6.772138 0.055153 1.993386 0.999643 28.865705 82.645841 0.627554 0.421315 -1.060029 -0.005393 0.003451 -0.024763 0.025577 0.007976 -0.013020 0.004921 -0.010729 0.079199 -0.026429 -0.003667 0.030095 10.341181 12.633710 -4.929012 2.669804 7.618546 -1.806061 10.771287 -0.000003 74 C 27.396867 11.797789 14.144492 -0.099562 33.032778 0.41595359E+03 0.96996523E+04 9.032022 6.874866 -0.000906 1.976626 0.999694 29.068949 84.020059 0.616425 0.426103 -1.055041 0.026179 -0.014282 -0.003200 0.029992 0.000703 -0.021699 0.006775 0.006695 -0.031731 -0.026024 0.002794 0.023230 10.548861 11.519611 -4.269949 2.601497 7.454339 -1.685981 12.672633 -0.000002 75 C 23.834049 20.436760 13.032144 -0.101830 32.411954 0.40820284E+03 0.94563435E+04 8.868026 6.772095 0.055033 1.993347 0.999642 28.865800 82.645776 0.627563 0.421310 -1.060034 0.000322 -0.025482 0.002175 0.025577 -0.002252 0.000186 -0.026114 -0.016025 -0.026335 -0.026422 -0.003685 0.030107 10.341129 4.606543 -0.343652 -0.242661 13.318039 4.032128 13.098807 -0.000003 76 C 23.834630 19.291432 12.230856 -0.099567 33.032948 0.41595608E+03 0.96997179E+04 9.032020 6.874860 -0.001012 1.976590 0.999693 29.069073 84.020259 0.616429 0.426100 -1.055044 0.000585 0.006869 0.029188 0.029991 -0.003529 0.004678 -0.012014 0.026773 0.055257 -0.026017 0.002778 0.023239 10.548871 4.776360 -0.301949 -0.336245 14.776848 2.891652 12.093405 -0.000002 77 C 8.131509 1.769814 4.380283 0.612772 23.889895 0.25276863E+03 0.52215915E+04 7.603731 5.608735 0.043430 2.071694 0.999416 21.888093 60.197496 0.635314 0.466700 -1.027874 -0.044208 0.026472 -0.036500 0.063145 -0.002688 -0.078865 0.043425 -0.001475 0.130447 -0.083677 -0.023582 0.107259 9.121386 10.873164 -0.698470 4.412978 8.929732 -2.127628 7.561262 -0.000001 78 C 18.323992 17.107660 5.259712 -0.017041 36.039745 0.41833653E+03 0.96640386E+04 9.428019 6.765905 0.067423 2.031822 0.999254 26.795263 74.408833 0.646124 0.410353 -1.076608 0.029207 -0.018289 0.024395 0.042221 0.001697 -0.005704 0.002434 -0.004354 0.003526 -0.007679 0.002139 0.005540 11.753100 13.991316 -1.851827 6.226924 11.320069 -3.386105 9.947915 -0.000002 79 C 19.399003 17.846775 5.661260 -0.100553 34.311205 0.44661433E+03 0.10636297E+05 9.384175 7.215936 -0.167012 1.926318 0.998944 29.667454 87.591198 0.588253 0.437204 -1.044847 0.006424 -0.024690 0.012630 0.028467 -0.002981 -0.016420 -0.001831 -0.028382 0.009484 -0.025579 0.012620 0.012959 11.024142 12.968585 -0.735071 4.872477 10.818445 -2.332670 9.285395 -0.000002 80 C 20.389304 17.275855 6.471129 -0.102843 34.238097 0.42800150E+03 0.10040036E+05 9.235516 6.958210 0.076565 2.003795 0.999639 28.999617 83.739847 0.615510 0.424210 -1.057485 -0.024031 -0.007341 -0.012200 0.027932 0.017675 -0.009827 0.018501 0.015825 0.002495 -0.032769 0.013378 0.019391 11.108066 11.637607 -2.273595 4.737537 12.186457 -3.841708 9.500135 -0.000002 81 C 18.227328 15.806689 5.657496 -0.106803 32.568381 0.40452251E+03 0.93459160E+04 8.863549 6.731107 0.030067 1.984218 0.999717 28.838078 82.340973 0.631198 0.420012 -1.061303 0.023203 0.005857 0.012213 0.026867 0.022924 -0.002181 0.013213 0.007016 -0.024048 -0.026593 -0.002032 0.028625 10.340318 11.357946 -1.454009 4.575317 11.009642 -3.094090 8.653365 -0.000001 82 C 19.209530 15.243870 6.459536 -0.101581 32.588446 0.39919398E+03 0.91843786E+04 8.843791 6.666410 0.015545 1.979939 0.999677 28.702935 81.554626 0.637689 0.417476 -1.063826 -0.005829 0.024387 -0.012156 0.027865 0.008715 -0.012069 -0.005305 -0.044987 -0.026830 -0.026719 -0.003382 0.030101 10.456002 12.620571 -1.145957 5.251334 9.893449 -2.516592 8.853987 -0.000002 83 C 20.293050 15.962321 6.873580 -0.023168 38.521595 0.41368591E+03 0.95060824E+04 9.796604 6.674015 0.047492 2.022209 0.999277 26.683057 73.298698 0.660146 0.403771 -1.083681 -0.031395 0.016128 -0.024981 0.043241 0.002451 -0.004433 0.001475 -0.005903 -0.000782 -0.006962 0.002985 0.003977 13.154272 15.434523 -3.381778 7.528567 12.612630 -4.710795 11.415664 -0.000001 84 C 21.358522 15.348624 7.744728 0.613013 25.910480 0.25396012E+03 0.52441988E+04 8.009522 5.595091 0.016733 2.060709 0.999388 21.873403 59.840259 0.641671 0.462253 -1.031944 0.044184 -0.025579 0.036171 0.062569 -0.000732 -0.077844 0.044664 0.001402 0.128154 -0.083959 -0.022344 0.106302 10.382246 11.985615 -1.937774 5.387464 10.349784 -3.306028 8.811338 0.000000 85 C 8.131509 4.719313 0.217260 0.612772 23.889893 0.25276867E+03 0.52215923E+04 7.603730 5.608735 0.043430 2.071694 0.999416 21.888093 60.197493 0.635314 0.466700 -1.027874 -0.044208 -0.025657 0.037077 0.063145 -0.075294 0.023614 0.013703 -0.086040 -0.123249 -0.083677 -0.023582 0.107259 9.121384 10.873162 3.931716 -2.122220 6.380573 -1.231680 10.110418 -0.000001 86 C 18.323992 10.634762 14.395779 -0.017041 36.039748 0.41833661E+03 0.96640410E+04 9.428019 6.765906 0.067423 2.031822 0.999254 26.795263 74.408834 0.646124 0.410353 -1.076608 0.029207 0.016951 -0.025344 0.042221 -0.004819 0.003492 0.002028 -0.005508 0.000063 -0.007679 0.002139 0.005540 11.753101 13.991323 5.260611 -3.811803 7.980270 -2.212273 13.287709 -0.000002 87 C 19.399003 11.258671 14.959932 -0.100553 34.311218 0.44661435E+03 0.10636297E+05 9.384177 7.215936 -0.167012 1.926318 0.998944 29.667455 87.591201 0.588253 0.437204 -1.044847 0.006424 0.003728 -0.027481 0.028467 -0.016480 0.002632 0.001528 -0.018827 0.038150 -0.025579 0.012621 0.012959 11.024145 12.968595 4.353089 -2.309120 7.994522 -1.340156 12.109319 -0.000002 88 C 20.389304 11.833415 14.152773 -0.102843 34.238091 0.42800138E+03 0.10040033E+05 9.235514 6.958209 0.076565 2.003795 0.999639 28.999615 83.739838 0.615510 0.424210 -1.057485 -0.024031 -0.013945 -0.002880 0.027932 -0.003410 0.019933 0.011567 -0.003903 -0.056690 -0.032769 0.013378 0.019391 11.108065 11.637611 3.715632 -3.715856 7.391932 -2.156590 14.294652 -0.000002 89 C 18.227328 10.578661 13.036510 -0.106803 32.568376 0.40452263E+03 0.93459191E+04 8.863548 6.731107 0.030067 1.984218 0.999717 28.838079 82.340973 0.631198 0.420012 -1.061303 0.023203 0.013464 0.001476 0.026867 0.005544 0.022350 0.012971 0.006329 -0.026109 -0.026593 -0.002032 0.028625 10.340316 11.357946 3.834349 -2.888846 6.976620 -1.676613 12.686382 -0.000001 90 C 19.209530 11.148706 12.239589 -0.101581 32.588421 0.39919374E+03 0.91843715E+04 8.843787 6.666408 0.015545 1.979939 0.999677 28.702934 81.554619 0.637689 0.417476 -1.063826 -0.005829 -0.003382 0.027038 0.027865 -0.008497 0.012224 0.007095 -0.009708 0.079007 -0.026719 -0.003382 0.030101 10.455995 12.620564 4.574264 -2.822375 7.393769 -1.638035 11.353653 -0.000002 91 C 20.293050 11.777552 12.780104 -0.023168 38.521607 0.41368616E+03 0.95060892E+04 9.796607 6.674018 0.047492 2.022209 0.999277 26.683057 73.298698 0.660146 0.403771 -1.083681 -0.031395 -0.018220 0.023498 0.043241 -0.003369 0.003783 0.002196 -0.003851 0.005374 -0.006962 0.002985 0.003977 13.154275 15.434525 5.981306 -5.686806 8.599968 -3.300477 15.428331 -0.000001 92 C 21.358522 12.395924 11.912268 0.613013 25.910461 0.25395997E+03 0.52441951E+04 8.009518 5.595089 0.016733 2.060710 0.999388 21.873403 59.840258 0.641671 0.462253 -1.031944 0.044184 0.025643 -0.036126 0.062569 -0.073683 0.025122 0.014579 -0.084198 -0.128645 -0.083959 -0.022344 0.106303 10.382237 11.985599 4.440132 -3.614530 6.912068 -2.097781 12.249045 0.000000 93 C 5.570514 6.182479 4.380283 0.612770 23.889824 0.25276779E+03 0.52215705E+04 7.603724 5.608731 0.043431 2.071697 0.999416 21.888048 60.197381 0.635313 0.466701 -1.027873 0.001053 -0.051511 -0.036496 0.063138 -0.002000 -0.001417 -0.090021 -0.003882 0.130439 -0.083679 -0.023581 0.107260 9.121377 8.806282 0.482394 0.341777 10.996598 4.887154 7.561251 -0.000001 94 C 23.944287 7.423735 5.259712 -0.017037 36.039628 0.41833488E+03 0.96639923E+04 9.428007 6.765896 0.067444 2.031831 0.999253 26.795193 74.408635 0.646124 0.410353 -1.076607 -0.001389 0.034428 0.024392 0.042216 -0.001014 -0.000719 -0.006160 0.005134 0.003526 -0.007679 0.002139 0.005540 11.753083 10.382154 0.210192 0.148921 14.929204 7.086456 9.947892 -0.000002 95 C 25.119330 7.990493 5.661260 -0.100554 34.311454 0.44661774E+03 0.10636403E+05 9.384234 7.215974 -0.167046 1.926305 0.998943 29.667614 87.591907 0.588250 0.437205 -1.044846 -0.018254 0.017828 0.012632 0.028471 -0.013742 -0.009737 -0.013344 0.009274 0.009489 -0.025578 0.012616 0.012961 11.024219 10.714396 0.552854 0.391698 13.072802 5.387903 9.285459 -0.000002 96 C 25.114872 9.133570 6.471129 -0.102844 34.238211 0.42800269E+03 0.10040077E+05 9.235550 6.958228 0.076567 2.003794 0.999639 28.999694 83.740271 0.615508 0.424211 -1.057484 -0.018295 -0.017222 -0.012202 0.027933 0.015794 0.011190 -0.017710 0.022407 0.002490 -0.032768 0.013377 0.019391 11.108114 10.092823 -1.390992 -0.985516 13.731350 6.019310 9.500170 -0.000002 97 C 22.766726 7.985180 5.657496 -0.106804 32.568409 0.40452300E+03 0.93459298E+04 8.863550 6.731107 0.030082 1.984221 0.999717 28.838102 82.341047 0.631198 0.420011 -1.061303 0.016596 0.017241 0.012215 0.026867 0.014665 0.010390 -0.008446 0.035926 -0.024052 -0.026590 -0.002033 0.028624 10.340317 9.842800 -0.588352 -0.416846 12.524796 5.507546 8.653355 -0.000001 98 C 22.765284 9.117207 6.459536 -0.101582 32.588365 0.39919299E+03 0.91843455E+04 8.843751 6.666382 0.015547 1.979939 0.999677 28.702954 81.554506 0.637694 0.417473 -1.063828 0.018284 -0.017160 -0.012158 0.027867 -0.014952 -0.010593 -0.007847 0.037859 -0.026827 -0.026718 -0.003383 0.030100 10.455948 9.577339 0.592701 0.419926 12.936574 5.808002 8.853930 -0.000002 99 C 23.926606 9.701603 6.873580 -0.023163 38.521418 0.41368388E+03 0.95060257E+04 9.796589 6.674009 0.047512 2.022218 0.999277 26.682961 73.298437 0.660145 0.403772 -1.083680 -0.001574 -0.035255 -0.024979 0.043236 -0.001298 -0.000920 -0.004582 0.007221 -0.000780 -0.006963 0.002986 0.003977 13.154245 10.393798 -0.501874 -0.355578 17.653310 8.873774 11.415627 -0.000001 100 C 23.922296 10.931171 7.744728 0.613011 25.910386 0.25395933E+03 0.52441787E+04 8.009508 5.595086 0.016745 2.060716 0.999388 21.873356 59.840119 0.641671 0.462254 -1.031943 -0.000290 0.051048 0.036167 0.062562 0.000232 0.000164 -0.089749 -0.001971 0.128146 -0.083961 -0.022342 0.106302 10.382221 9.083022 -0.279451 -0.197992 13.252332 6.317835 8.811310 0.000000 101 C 3.053840 1.772368 4.379831 0.615000 24.641466 0.25061291E+03 0.51631905E+04 7.777627 5.576365 0.031840 2.067959 0.999383 21.824934 59.837450 0.638942 0.465297 -1.029205 0.044734 0.025964 -0.037183 0.063701 0.003504 0.079031 0.045867 0.004004 0.133260 -0.083465 -0.026246 0.109711 9.685546 11.257952 1.620423 -5.104249 9.406345 -2.962362 8.392340 -0.000001 102 C 29.471340 17.104389 5.244957 -0.022027 37.686454 0.41920210E+03 0.96727359E+04 9.698308 6.743187 0.022881 2.014393 0.999241 26.851740 74.113326 0.652592 0.406760 -1.080796 -0.030920 -0.017948 0.023813 0.042956 -0.002418 0.003160 0.001836 -0.002763 0.004086 -0.005432 0.002104 0.003328 12.599459 14.962257 2.863795 -7.442910 11.689924 -4.319667 11.146195 -0.000001 103 C 27.500667 15.960663 6.849791 -0.018997 35.464023 0.41262302E+03 0.94965986E+04 9.313200 6.713874 0.079088 2.035839 0.999362 26.716775 73.983108 0.649632 0.409661 -1.077373 0.029601 0.017183 -0.021990 0.040682 -0.000176 0.006377 0.003703 -0.000201 -0.000159 -0.007489 0.000229 0.007260 11.536112 13.265456 1.562287 -6.006281 11.480321 -3.485895 9.862559 -0.000002 104 C 26.442430 15.346490 7.747740 0.610338 24.445569 0.25388542E+03 0.52480801E+04 7.695647 5.607783 0.091583 2.086330 0.999260 21.897163 60.153474 0.637922 0.464490 -1.029559 -0.043253 -0.025105 0.040805 0.064546 0.000052 0.079005 0.045852 0.000059 0.118685 -0.086116 -0.019840 0.105956 9.368867 10.590979 0.591133 -4.149547 9.915515 -2.408285 7.600106 -0.000001 105 C 5.612982 0.310261 0.219820 0.614983 24.642080 0.25061993E+03 0.51633696E+04 7.777719 5.576419 0.032082 2.068033 0.999380 21.825328 59.838666 0.638943 0.465293 -1.029208 -0.000793 0.051971 0.036822 0.063698 0.001508 0.001068 -0.026983 0.173991 -0.136057 -0.083454 -0.026235 0.109689 9.685679 4.098848 -0.187961 -0.133171 13.809771 3.786073 11.148418 -0.000001 106 C 23.840857 20.321237 14.397585 -0.022023 37.687173 0.41920968E+03 0.96729651E+04 9.698461 6.743271 0.022854 2.014385 0.999239 26.852022 74.114581 0.652584 0.406763 -1.080793 -0.001000 -0.035037 -0.024824 0.042951 -0.000832 -0.000589 -0.003499 0.006013 -0.001094 -0.005424 0.002115 0.003309 12.599692 4.861899 -0.301604 -0.213686 18.604179 6.076223 14.332999 -0.000001 107 C 23.848586 18.047195 12.786428 -0.018992 35.464680 0.41262966E+03 0.94967999E+04 9.313342 6.713945 0.079008 2.035813 0.999361 26.717048 73.984314 0.649625 0.409663 -1.077370 0.001618 0.033165 0.023497 0.040677 0.002010 0.001424 -0.003442 0.011438 -0.006599 -0.007482 0.000239 0.007243 11.536333 4.754703 -0.285997 -0.202629 16.370670 4.107144 13.483627 -0.000002 108 C 23.882362 16.809127 11.909257 0.610320 24.446528 0.25389597E+03 0.52483622E+04 7.695881 5.607923 0.091756 2.086381 0.999258 21.897704 60.155681 0.637909 0.464493 -1.029554 0.004741 -0.052522 -0.037212 0.064543 0.002769 0.001962 -0.031235 0.169790 -0.125878 -0.086105 -0.019830 0.105935 9.369184 4.188628 -0.060881 -0.043134 12.750870 2.251737 11.168053 -0.000001 109 C 3.053840 4.719734 0.219820 0.615000 24.641443 0.25061275E+03 0.51631862E+04 7.777621 5.576363 0.031848 2.067962 0.999383 21.824932 59.837439 0.638942 0.465297 -1.029205 0.044734 -0.026471 0.036824 0.063701 0.075722 -0.022900 0.014312 -0.085779 -0.136089 -0.083465 -0.026246 0.109711 9.685536 11.257934 -4.278167 3.221224 6.650423 -1.993742 11.148252 -0.000001 110 C 29.471340 10.619758 14.397585 -0.022027 37.686440 0.41920204E+03 0.96727343E+04 9.698307 6.743187 0.022880 2.014393 0.999241 26.851740 74.113329 0.652592 0.406760 -1.080796 -0.030920 0.016514 -0.024829 0.042956 0.002180 -0.003330 0.001225 -0.004500 -0.001128 -0.005432 0.002104 0.003328 12.599453 14.962245 -6.072240 5.169716 8.503377 -3.199699 14.332738 -0.000001 111 C 27.500667 11.754559 12.786428 -0.018997 35.464024 0.41262299E+03 0.94965980E+04 9.313201 6.713874 0.079088 2.035839 0.999362 26.716775 73.983112 0.649632 0.409661 -1.077373 0.029601 -0.015048 0.023502 0.040682 0.005958 -0.002281 0.002945 -0.002358 -0.006629 -0.007489 0.000229 0.007260 11.536113 13.265459 -5.148454 3.465485 7.859484 -2.213289 13.483396 -0.000002 112 C 26.442430 12.398058 11.909257 0.610338 24.445562 0.25388532E+03 0.52480776E+04 7.695646 5.607782 0.091584 2.086330 0.999260 21.897163 60.153474 0.637922 0.464490 -1.029559 -0.043253 0.030172 -0.037215 0.064546 0.074553 -0.026148 0.017197 -0.081472 -0.125911 -0.086116 -0.019840 0.105956 9.368864 10.590976 -3.718779 1.933608 6.347938 -1.154398 11.167678 -0.000001 113 C 7.047357 5.455511 9.418068 -0.101826 32.411768 0.40820047E+03 0.94562749E+04 8.868011 6.772095 0.055133 1.993380 0.999643 28.865645 82.645275 0.627561 0.421312 -1.060032 0.021968 -0.006338 -0.011466 0.025578 -0.023969 -0.000092 0.013690 0.005874 -0.021443 -0.026429 -0.003667 0.030097 10.341099 10.878146 1.887316 -4.825600 11.050079 -3.618099 9.095071 -0.000003 114 C 8.041535 6.022905 8.615877 -0.099561 33.032845 0.41595471E+03 0.96996884E+04 9.032052 6.874891 -0.000883 1.976633 0.999694 29.068961 84.020238 0.616421 0.426105 -1.055040 -0.006252 -0.026576 0.012413 0.029991 -0.004418 0.011889 0.002260 -0.041774 -0.011032 -0.026024 0.002793 0.023231 10.548893 12.055722 0.732199 -4.985684 10.508021 -2.784523 9.082936 -0.000002 115 C 8.232917 10.016863 0.096811 -0.101825 32.411921 0.40820253E+03 0.94563449E+04 8.868077 6.772138 0.055153 1.993386 0.999643 28.865705 82.645840 0.627554 0.421315 -1.060029 0.005393 -0.003451 0.024763 0.025577 0.007976 -0.013020 0.004921 -0.010729 0.079200 -0.026429 -0.003667 0.030095 10.341181 12.633710 -4.929012 2.669804 7.618546 -1.806061 10.771286 -0.000003 116 C 9.218759 9.452956 0.911649 -0.099562 33.032777 0.41595357E+03 0.96996514E+04 9.032022 6.874865 -0.000906 1.976626 0.999694 29.068948 84.020055 0.616425 0.426103 -1.055041 -0.026179 0.014282 0.003200 0.029992 0.000703 -0.021699 0.006775 0.006695 -0.031731 -0.026024 0.002794 0.023230 10.548860 11.519611 -4.269949 2.601496 7.454338 -1.685981 12.672632 -0.000002 117 C 12.781577 0.813985 2.023997 -0.101830 32.411950 0.40820279E+03 0.94563419E+04 8.868025 6.772095 0.055033 1.993347 0.999642 28.865798 82.645767 0.627563 0.421310 -1.060034 -0.000322 0.025482 -0.002175 0.025577 -0.002252 0.000186 -0.026114 -0.016025 -0.026335 -0.026422 -0.003685 0.030107 10.341128 4.606542 -0.343652 -0.242661 13.318037 4.032128 13.098806 -0.000003 118 C 12.780996 1.959313 2.825285 -0.099566 33.032943 0.41595602E+03 0.96997160E+04 9.032019 6.874860 -0.001012 1.976590 0.999693 29.069071 84.020250 0.616429 0.426100 -1.055044 -0.000585 -0.006869 -0.029188 0.029991 -0.003529 0.004678 -0.012014 0.026773 0.055257 -0.026017 0.002778 0.023239 10.548869 4.776359 -0.301948 -0.336245 14.776845 2.891651 12.093404 -0.000002 119 C 8.232917 3.412758 9.418068 -0.101825 32.411950 0.40820285E+03 0.94563538E+04 8.868082 6.772141 0.055154 1.993386 0.999643 28.865701 82.645823 0.627554 0.421315 -1.060029 0.005393 0.022218 -0.011467 0.025577 -0.009638 0.011842 -0.006871 -0.044279 -0.021451 -0.026429 -0.003667 0.030096 10.341189 12.633722 0.884387 -5.535428 9.294694 -2.395172 9.095150 -0.000003 120 C 9.218759 3.994515 8.615877 -0.099562 33.032771 0.41595338E+03 0.96996462E+04 9.032021 6.874864 -0.000906 1.976626 0.999694 29.068948 84.020055 0.616425 0.426103 -1.055041 -0.026179 0.007755 0.012413 0.029992 -0.020238 0.007858 0.009201 0.013597 -0.011024 -0.026024 0.002794 0.023230 10.548859 11.519612 1.038475 -4.890995 11.044058 -2.947649 9.082908 -0.000002 121 C 12.781577 2.179395 0.096811 -0.101830 32.411917 0.40820213E+03 0.94563234E+04 8.868020 6.772089 0.055033 1.993347 0.999642 28.865790 82.645740 0.627564 0.421310 -1.060034 -0.000322 0.006398 0.024762 0.025578 -0.000572 -0.002187 -0.013746 0.019164 0.079236 -0.026421 -0.003686 0.030107 10.341122 4.606539 -0.342882 -0.243747 15.645594 3.214066 10.771234 -0.000003 122 C 12.780996 3.315122 0.911649 -0.099567 33.032968 0.41595615E+03 0.96997201E+04 9.032024 6.874861 -0.001012 1.976590 0.999693 29.069074 84.020264 0.616429 0.426100 -1.055044 -0.000585 -0.029814 0.003197 0.029991 0.003243 -0.004881 -0.022203 -0.002217 -0.031711 -0.026017 0.002778 0.023239 10.548877 4.776361 -0.417344 -0.173373 14.197611 3.095247 12.672659 -0.000002 123 C 7.047357 10.694205 2.023997 -0.101826 32.411773 0.40820049E+03 0.94562755E+04 8.868012 6.772095 0.055133 1.993380 0.999643 28.865646 82.645279 0.627561 0.421312 -1.060032 0.021968 -0.012919 -0.002178 0.025578 -0.008035 -0.022582 0.013115 0.004237 -0.026354 -0.026430 -0.003667 0.030097 10.341099 10.878144 -3.926791 3.380629 7.046358 -2.210921 13.098795 -0.000003 124 C 8.041535 10.125536 2.825285 -0.099561 33.032835 0.41595462E+03 0.96996858E+04 9.032050 6.874890 -0.000883 1.976633 0.999694 29.068961 84.020236 0.616421 0.426105 -1.055040 -0.006252 0.002899 -0.029188 0.029991 0.009751 -0.008110 0.010022 -0.019687 0.055226 -0.026024 0.002793 0.023231 10.548890 12.055718 -4.460836 2.343944 7.497484 -1.726417 12.093469 -0.000002 125 C 31.045112 15.068266 10.675858 0.612770 23.889824 0.25276779E+03 0.52215706E+04 7.603724 5.608731 0.043431 2.071697 0.999416 21.888048 60.197382 0.635313 0.466701 -1.027873 -0.001053 0.051511 0.036496 0.063138 -0.002000 -0.001417 -0.090021 -0.003882 0.130439 -0.083679 -0.023581 0.107260 9.121377 8.806282 0.482394 0.341777 10.996598 4.887154 7.561251 -0.000001 126 C 12.671339 13.827010 9.796429 -0.017036 36.039628 0.41833489E+03 0.96639924E+04 9.428006 6.765896 0.067444 2.031831 0.999253 26.795193 74.408634 0.646124 0.410353 -1.076607 0.001389 -0.034428 -0.024392 0.042216 -0.001014 -0.000719 -0.006160 0.005134 0.003526 -0.007679 0.002139 0.005540 11.753083 10.382154 0.210192 0.148921 14.929203 7.086455 9.947892 -0.000002 127 C 11.496296 13.260252 9.394881 -0.100554 34.311449 0.44661766E+03 0.10636401E+05 9.384234 7.215974 -0.167046 1.926305 0.998943 29.667612 87.591901 0.588250 0.437205 -1.044846 0.018254 -0.017828 -0.012632 0.028471 -0.013742 -0.009737 -0.013344 0.009274 0.009489 -0.025578 0.012616 0.012961 11.024219 10.714395 0.552854 0.391698 13.072802 5.387903 9.285459 -0.000002 128 C 11.500754 12.117175 8.585012 -0.102844 34.238209 0.42800267E+03 0.10040076E+05 9.235549 6.958228 0.076567 2.003794 0.999639 28.999693 83.740267 0.615508 0.424211 -1.057484 0.018295 0.017222 0.012202 0.027933 0.015794 0.011190 -0.017710 0.022407 0.002490 -0.032768 0.013377 0.019391 11.108113 10.092822 -1.390992 -0.985516 13.731349 6.019310 9.500169 -0.000002 129 C 13.848900 13.265565 9.398645 -0.106804 32.568408 0.40452298E+03 0.93459292E+04 8.863550 6.731107 0.030082 1.984221 0.999717 28.838101 82.341045 0.631198 0.420011 -1.061303 -0.016596 -0.017241 -0.012215 0.026867 0.014665 0.010390 -0.008446 0.035926 -0.024052 -0.026590 -0.002033 0.028624 10.340317 9.842800 -0.588352 -0.416846 12.524796 5.507546 8.653355 -0.000001 130 C 13.850342 12.133538 8.596605 -0.101582 32.588366 0.39919300E+03 0.91843459E+04 8.843751 6.666382 0.015547 1.979939 0.999677 28.702954 81.554506 0.637694 0.417473 -1.063828 -0.018284 0.017160 0.012158 0.027867 -0.014952 -0.010593 -0.007847 0.037859 -0.026827 -0.026718 -0.003383 0.030100 10.455948 9.577339 0.592701 0.419927 12.936574 5.808002 8.853931 -0.000002 131 C 12.689020 11.549142 8.182561 -0.023162 38.521417 0.41368388E+03 0.95060257E+04 9.796589 6.674009 0.047512 2.022218 0.999277 26.682961 73.298436 0.660145 0.403772 -1.083680 0.001574 0.035255 0.024979 0.043236 -0.001298 -0.000920 -0.004582 0.007221 -0.000780 -0.006963 0.002986 0.003977 13.154244 10.393797 -0.501874 -0.355578 17.653309 8.873774 11.415626 -0.000001 132 C 12.693330 10.319574 7.311413 0.613011 25.910386 0.25395933E+03 0.52441787E+04 8.009508 5.595086 0.016746 2.060716 0.999388 21.873356 59.840119 0.641671 0.462254 -1.031943 0.000290 -0.051048 -0.036167 0.062562 0.000232 0.000164 -0.089749 -0.001971 0.128146 -0.083961 -0.022342 0.106302 10.382221 9.083022 -0.279451 -0.197992 13.252332 6.317835 8.811310 0.000000 133 C 28.484117 16.531432 14.838881 0.612772 23.889894 0.25276867E+03 0.52215924E+04 7.603730 5.608735 0.043430 2.071694 0.999416 21.888093 60.197494 0.635314 0.466700 -1.027874 0.044208 0.025657 -0.037077 0.063145 -0.075294 0.023614 0.013703 -0.086040 -0.123249 -0.083677 -0.023582 0.107259 9.121384 10.873162 3.931716 -2.122220 6.380573 -1.231680 10.110418 -0.000001 134 C 18.291634 10.615983 0.660362 -0.017041 36.039749 0.41833661E+03 0.96640410E+04 9.428019 6.765906 0.067423 2.031822 0.999254 26.795263 74.408834 0.646124 0.410353 -1.076608 -0.029207 -0.016951 0.025344 0.042221 -0.004819 0.003492 0.002028 -0.005508 0.000063 -0.007679 0.002139 0.005540 11.753101 13.991323 5.260611 -3.811803 7.980270 -2.212273 13.287709 -0.000002 135 C 17.216623 9.992074 0.096209 -0.100553 34.311216 0.44661432E+03 0.10636296E+05 9.384176 7.215936 -0.167012 1.926318 0.998944 29.667454 87.591196 0.588253 0.437204 -1.044847 -0.006424 -0.003728 0.027481 0.028467 -0.016480 0.002632 0.001528 -0.018827 0.038151 -0.025579 0.012621 0.012959 11.024145 12.968594 4.353089 -2.309120 7.994522 -1.340156 12.109318 -0.000002 136 C 16.226322 9.417330 0.903368 -0.102843 34.238090 0.42800138E+03 0.10040033E+05 9.235514 6.958209 0.076565 2.003795 0.999639 28.999615 83.739837 0.615510 0.424210 -1.057485 0.024031 0.013944 0.002880 0.027932 -0.003410 0.019933 0.011567 -0.003903 -0.056690 -0.032769 0.013378 0.019391 11.108064 11.637611 3.715632 -3.715856 7.391932 -2.156590 14.294651 -0.000002 137 C 18.388298 10.672084 2.019631 -0.106803 32.568376 0.40452262E+03 0.93459189E+04 8.863549 6.731108 0.030067 1.984218 0.999717 28.838078 82.340974 0.631198 0.420012 -1.061303 -0.023203 -0.013464 -0.001476 0.026867 0.005544 0.022350 0.012971 0.006329 -0.026109 -0.026593 -0.002032 0.028625 10.340316 11.357947 3.834349 -2.888846 6.976620 -1.676614 12.686382 -0.000001 138 C 17.406096 10.102039 2.816552 -0.101581 32.588424 0.39919378E+03 0.91843728E+04 8.843788 6.666409 0.015545 1.979939 0.999677 28.702935 81.554627 0.637689 0.417476 -1.063826 0.005829 0.003382 -0.027038 0.027865 -0.008497 0.012224 0.007095 -0.009708 0.079007 -0.026719 -0.003382 0.030101 10.455997 12.620567 4.574265 -2.822376 7.393770 -1.638035 11.353654 -0.000002 139 C 16.322576 9.473193 2.276037 -0.023168 38.521607 0.41368616E+03 0.95060892E+04 9.796607 6.674018 0.047492 2.022209 0.999277 26.683057 73.298699 0.660146 0.403771 -1.083681 0.031395 0.018220 -0.023498 0.043241 -0.003369 0.003783 0.002196 -0.003851 0.005374 -0.006962 0.002985 0.003977 13.154275 15.434526 5.981307 -5.686806 8.599968 -3.300477 15.428331 -0.000001 140 C 15.257104 8.854821 3.143873 0.613013 25.910461 0.25395997E+03 0.52441951E+04 8.009518 5.595089 0.016733 2.060709 0.999388 21.873403 59.840259 0.641671 0.462253 -1.031944 -0.044184 -0.025643 0.036126 0.062569 -0.073683 0.025122 0.014578 -0.084198 -0.128645 -0.083959 -0.022344 0.106303 10.382238 11.985599 4.440132 -3.614530 6.912069 -2.097781 12.249045 0.000000 141 C 28.484117 19.480931 10.675858 0.612772 23.889895 0.25276864E+03 0.52215916E+04 7.603731 5.608735 0.043430 2.071694 0.999416 21.888093 60.197496 0.635314 0.466700 -1.027874 0.044208 -0.026472 0.036500 0.063145 -0.002688 -0.078865 0.043425 -0.001475 0.130447 -0.083677 -0.023582 0.107259 9.121386 10.873164 -0.698469 4.412978 8.929732 -2.127628 7.561262 -0.000001 142 C 18.291634 4.143085 9.796429 -0.017041 36.039745 0.41833653E+03 0.96640385E+04 9.428018 6.765905 0.067423 2.031822 0.999254 26.795263 74.408832 0.646124 0.410353 -1.076608 -0.029207 0.018289 -0.024395 0.042221 0.001697 -0.005704 0.002434 -0.004354 0.003526 -0.007679 0.002139 0.005540 11.753100 13.991315 -1.851826 6.226924 11.320069 -3.386105 9.947915 -0.000002 143 C 17.216623 3.403970 9.394881 -0.100553 34.311206 0.44661433E+03 0.10636297E+05 9.384175 7.215936 -0.167012 1.926318 0.998944 29.667454 87.591199 0.588253 0.437204 -1.044847 -0.006424 0.024690 -0.012630 0.028467 -0.002981 -0.016420 -0.001831 -0.028382 0.009484 -0.025579 0.012620 0.012959 11.024142 12.968586 -0.735071 4.872477 10.818445 -2.332670 9.285396 -0.000002 144 C 16.226322 3.974890 8.585012 -0.102843 34.238094 0.42800146E+03 0.10040035E+05 9.235514 6.958209 0.076565 2.003795 0.999639 28.999616 83.739839 0.615510 0.424210 -1.057485 0.024031 0.007341 0.012200 0.027932 0.017675 -0.009827 0.018501 0.015825 0.002495 -0.032769 0.013378 0.019391 11.108065 11.637605 -2.273594 4.737536 12.186455 -3.841707 9.500134 -0.000002 145 C 18.388298 5.444056 9.398645 -0.106803 32.568379 0.40452250E+03 0.93459153E+04 8.863548 6.731106 0.030067 1.984218 0.999717 28.838078 82.340968 0.631198 0.420012 -1.061303 -0.023203 -0.005857 -0.012213 0.026867 0.022924 -0.002181 0.013213 0.007016 -0.024048 -0.026593 -0.002032 0.028625 10.340317 11.357945 -1.454008 4.575317 11.009641 -3.094089 8.653364 -0.000001 146 C 17.406096 6.006875 8.596605 -0.101581 32.588446 0.39919399E+03 0.91843787E+04 8.843791 6.666411 0.015545 1.979939 0.999677 28.702935 81.554627 0.637689 0.417476 -1.063826 0.005829 -0.024387 0.012156 0.027865 0.008715 -0.012069 -0.005305 -0.044987 -0.026830 -0.026719 -0.003382 0.030101 10.456002 12.620571 -1.145957 5.251334 9.893449 -2.516592 8.853987 -0.000002 147 C 16.322576 5.288424 8.182561 -0.023168 38.521596 0.41368592E+03 0.95060827E+04 9.796605 6.674016 0.047492 2.022209 0.999277 26.683057 73.298700 0.660146 0.403771 -1.083681 0.031395 -0.016128 0.024981 0.043241 0.002451 -0.004433 0.001475 -0.005903 -0.000781 -0.006962 0.002985 0.003977 13.154273 15.434523 -3.381778 7.528567 12.612630 -4.710795 11.415664 -0.000001 148 C 15.257104 5.902121 7.311413 0.613013 25.910480 0.25396012E+03 0.52441988E+04 8.009522 5.595090 0.016733 2.060709 0.999388 21.873403 59.840258 0.641671 0.462253 -1.031944 -0.044184 0.025579 -0.036171 0.062569 -0.000732 -0.077844 0.044664 0.001402 0.128154 -0.083959 -0.022344 0.106302 10.382245 11.985614 -1.937774 5.387464 10.349783 -3.306028 8.811338 0.000000 149 C 33.561786 19.478377 10.676310 0.615000 24.641464 0.25061289E+03 0.51631900E+04 7.777627 5.576365 0.031840 2.067959 0.999383 21.824933 59.837448 0.638941 0.465297 -1.029205 -0.044734 -0.025964 0.037183 0.063701 0.003504 0.079031 0.045867 0.004004 0.133260 -0.083465 -0.026246 0.109711 9.685546 11.257952 1.620423 -5.104249 9.406345 -2.962362 8.392340 -0.000001 150 C 7.144286 4.146356 9.811184 -0.022027 37.686453 0.41920208E+03 0.96727354E+04 9.698309 6.743187 0.022881 2.014393 0.999241 26.851739 74.113324 0.652592 0.406760 -1.080796 0.030920 0.017949 -0.023812 0.042956 -0.002418 0.003160 0.001836 -0.002763 0.004086 -0.005432 0.002104 0.003328 12.599459 14.962257 2.863795 -7.442910 11.689924 -4.319667 11.146195 -0.000001 151 C 9.114959 5.290082 8.206350 -0.018997 35.464026 0.41262305E+03 0.94965995E+04 9.313201 6.713874 0.079088 2.035839 0.999362 26.716776 73.983113 0.649632 0.409661 -1.077373 -0.029601 -0.017183 0.021990 0.040682 -0.000176 0.006377 0.003703 -0.000201 -0.000159 -0.007489 0.000229 0.007260 11.536113 13.265457 1.562287 -6.006281 11.480322 -3.485895 9.862560 -0.000002 152 C 10.173196 5.904255 7.308401 0.610338 24.445569 0.25388542E+03 0.52480801E+04 7.695647 5.607783 0.091583 2.086330 0.999260 21.897163 60.153473 0.637922 0.464490 -1.029559 0.043253 0.025105 -0.040805 0.064546 0.000052 0.079005 0.045852 0.000059 0.118685 -0.086116 -0.019840 0.105956 9.368866 10.590979 0.591133 -4.149546 9.915514 -2.408285 7.600106 -0.000001 153 C 33.561786 16.531011 14.836321 0.615000 24.641446 0.25061278E+03 0.51631871E+04 7.777622 5.576364 0.031848 2.067962 0.999383 21.824934 59.837446 0.638942 0.465297 -1.029205 -0.044734 0.026471 -0.036824 0.063701 0.075722 -0.022900 0.014312 -0.085779 -0.136089 -0.083465 -0.026246 0.109711 9.685537 11.257935 -4.278167 3.221224 6.650423 -1.993742 11.148253 -0.000001 154 C 7.144286 10.630987 0.658556 -0.022027 37.686449 0.41920215E+03 0.96727376E+04 9.698308 6.743188 0.022880 2.014393 0.999241 26.851744 74.113343 0.652592 0.406760 -1.080796 0.030920 -0.016514 0.024829 0.042956 0.002180 -0.003330 0.001225 -0.004500 -0.001127 -0.005432 0.002104 0.003328 12.599456 14.962248 -6.072242 5.169717 8.503378 -3.199700 14.332741 -0.000001 155 C 9.114959 9.496186 2.269713 -0.018997 35.464025 0.41262301E+03 0.94965986E+04 9.313201 6.713874 0.079088 2.035839 0.999362 26.716776 73.983113 0.649632 0.409661 -1.077373 -0.029601 0.015048 -0.023502 0.040682 0.005958 -0.002281 0.002945 -0.002358 -0.006629 -0.007489 0.000229 0.007260 11.536113 13.265459 -5.148454 3.465485 7.859483 -2.213289 13.483396 -0.000002 156 C 10.173196 8.852687 3.146884 0.610338 24.445562 0.25388532E+03 0.52480776E+04 7.695646 5.607782 0.091584 2.086330 0.999260 21.897163 60.153474 0.637922 0.464490 -1.029559 0.043253 -0.030172 0.037215 0.064546 0.074553 -0.026148 0.017197 -0.081472 -0.125911 -0.086116 -0.019840 0.105956 9.368864 10.590976 -3.718779 1.933608 6.347938 -1.154398 11.167678 -0.000001 157 C 31.002644 20.940484 14.836321 0.614983 24.642078 0.25061989E+03 0.51633686E+04 7.777719 5.576419 0.032082 2.068033 0.999380 21.825326 59.838661 0.638943 0.465293 -1.029208 0.000793 -0.051971 -0.036822 0.063698 0.001508 0.001068 -0.026983 0.173991 -0.136057 -0.083454 -0.026235 0.109689 9.685679 4.098848 -0.187961 -0.133171 13.809770 3.786073 11.148417 -0.000001 158 C 12.774769 0.929508 0.658556 -0.022023 37.687180 0.41920976E+03 0.96729677E+04 9.698462 6.743271 0.022854 2.014385 0.999239 26.852025 74.114592 0.652584 0.406763 -1.080793 0.001000 0.035037 0.024824 0.042951 -0.000832 -0.000589 -0.003499 0.006013 -0.001094 -0.005424 0.002115 0.003309 12.599694 4.861900 -0.301604 -0.213686 18.604182 6.076223 14.333001 -0.000001 159 C 12.767040 3.203550 2.269713 -0.018992 35.464685 0.41262972E+03 0.94968016E+04 9.313343 6.713946 0.079008 2.035813 0.999361 26.717050 73.984322 0.649625 0.409663 -1.077370 -0.001618 -0.033165 -0.023497 0.040677 0.002010 0.001424 -0.003442 0.011438 -0.006599 -0.007482 0.000239 0.007243 11.536335 4.754703 -0.285997 -0.202629 16.370672 4.107145 13.483629 -0.000002 160 C 12.733264 4.441618 3.146884 0.610321 24.446527 0.25389597E+03 0.52483621E+04 7.695880 5.607923 0.091756 2.086381 0.999258 21.897704 60.155680 0.637909 0.464493 -1.029555 -0.004741 0.052522 0.037212 0.064543 0.002769 0.001962 -0.031235 0.169790 -0.125878 -0.086105 -0.019830 0.105935 9.369183 4.188628 -0.060881 -0.043134 12.750869 2.251737 11.168053 -0.000001 161 O 25.469595 16.081155 8.081685 -0.545220 33.934411 0.47294650E+03 0.10976621E+05 8.209238 6.622766 0.625387 2.270210 0.997551 26.517370 67.796142 0.758842 0.347775 -1.151649 0.020919 -0.000420 -0.011574 0.023911 -0.036391 0.006783 0.047573 0.062471 -0.001746 -0.076267 0.022420 0.053847 9.553375 13.726502 -1.864274 -4.464877 7.431919 0.633856 7.501704 -0.000003 162 O 21.273286 2.968860 4.040315 -0.549383 32.078875 0.44457986E+03 0.10154250E+05 7.868560 6.368627 0.581263 2.248705 0.998396 26.459085 66.984782 0.783853 0.342116 -1.157029 -0.007272 -0.021050 0.008849 0.023964 0.011775 0.042460 -0.016327 -0.097365 0.010045 -0.076439 0.023927 0.052512 9.101027 6.880924 2.504974 -2.274116 12.626020 -4.537905 7.796138 -0.000002 163 O 23.884835 15.687299 12.491629 -0.545217 33.934650 0.47294973E+03 0.10976718E+05 8.209281 6.622790 0.625512 2.270252 0.997553 26.517435 67.796443 0.758840 0.347775 -1.151648 0.000775 0.023645 0.003445 0.023908 -0.000425 0.005832 -0.045459 -0.012691 -0.172074 -0.076254 0.022395 0.053858 9.553436 5.165532 0.060689 0.272320 16.451727 -0.476128 7.043047 -0.000003 164 O 14.717510 16.091947 1.461198 -0.549379 32.078819 0.44457814E+03 0.10154202E+05 7.868549 6.368613 0.581365 2.248739 0.998396 26.459085 66.984784 0.783855 0.342116 -1.157029 -0.002420 -0.006998 -0.022789 0.023962 0.001537 -0.000673 -0.003039 0.100209 0.157273 -0.076411 0.023898 0.052514 9.101019 4.698109 -0.067754 -0.215446 7.670830 3.713310 14.934120 -0.000002 165 O 26.597729 12.312179 10.657791 -0.545222 33.934605 0.47294976E+03 0.10976717E+05 8.209276 6.622795 0.625401 2.270215 0.997552 26.517423 67.796374 0.758839 0.347775 -1.151648 0.010011 -0.004827 0.021169 0.023909 0.044942 -0.006856 0.001228 -0.040566 0.159920 -0.076279 0.022423 0.053856 9.553422 7.374983 -0.985283 2.216668 5.570170 -1.304493 15.715115 -0.000003 166 O 13.130897 9.448130 14.697052 -0.549381 32.078570 0.44457487E+03 0.10154104E+05 7.868497 6.368581 0.581196 2.248683 0.998395 26.459014 66.984437 0.783859 0.342115 -1.157031 -0.021886 0.009718 0.000958 0.023966 -0.005423 -0.036200 0.022606 0.006089 -0.180823 -0.076426 0.023924 0.052502 9.100948 13.370033 -5.180248 0.546065 7.786664 -0.303323 6.146146 -0.000002 167 O 26.597729 14.137348 8.081685 -0.545222 33.934596 0.47294969E+03 0.10976715E+05 8.209275 6.622794 0.625436 2.270226 0.997553 26.517418 67.796356 0.758839 0.347775 -1.151648 0.010010 0.018371 -0.011573 0.023909 0.008434 0.044672 -0.017711 -0.094450 -0.001731 -0.076279 0.022423 0.053856 9.553420 7.374982 1.764558 -1.664550 13.783545 -4.191225 7.501734 -0.000003 168 O 13.130897 16.998422 4.040315 -0.549381 32.078567 0.44457472E+03 0.10154100E+05 7.868495 6.368578 0.581201 2.248684 0.998395 26.459019 66.984443 0.783859 0.342114 -1.157031 -0.021887 0.004126 0.008850 0.023966 -0.035950 0.006886 0.044965 0.069706 0.010029 -0.076426 0.023923 0.052502 9.100946 13.370032 -1.202510 -5.068246 6.136739 0.276569 7.796066 -0.000002 169 O 25.469595 12.956713 12.491629 -0.545220 33.934414 0.47294660E+03 0.10976624E+05 8.209239 6.622767 0.625387 2.270210 0.997551 26.517369 67.796141 0.758842 0.347775 -1.151649 0.020919 -0.011059 0.003442 0.023911 -0.005668 -0.036581 0.027614 0.005683 -0.172112 -0.076267 0.022420 0.053847 9.553376 13.726502 -4.830443 -0.278328 7.890603 0.472645 7.043023 -0.000003 170 O 21.273286 4.796163 1.461198 -0.549383 32.078845 0.44457919E+03 0.10154231E+05 7.868555 6.368623 0.581260 2.248704 0.998396 26.459076 66.984753 0.783854 0.342116 -1.157029 -0.007271 0.001369 -0.022793 0.023964 0.043963 -0.002970 0.000921 -0.048291 0.157267 -0.076439 0.023928 0.052512 9.101020 6.880918 -1.314851 3.117311 5.488033 -2.029134 14.934111 -0.000002 171 O 23.884835 16.986572 10.657791 -0.545217 33.934649 0.47294956E+03 0.10976713E+05 8.209280 6.622789 0.625513 2.270252 0.997553 26.517435 67.796444 0.758840 0.347775 -1.151648 0.000775 0.011091 0.021165 0.023908 0.005361 -0.002335 -0.006564 0.097976 0.159926 -0.076253 0.022395 0.053858 9.553436 5.165531 0.277037 -0.033041 7.779618 2.571835 15.715158 -0.000003 172 O 14.717510 6.714353 14.697052 -0.549379 32.078842 0.44457875E+03 0.10154219E+05 7.868554 6.368619 0.581363 2.248739 0.998396 26.459090 66.984805 0.783854 0.342116 -1.157029 -0.002420 -0.023820 0.000954 0.023962 -0.000126 0.001674 -0.042644 -0.012476 -0.180782 -0.076412 0.023898 0.052514 9.101025 4.698112 -0.225724 0.007517 16.458776 0.624639 6.146187 -0.000002 173 O 22.328543 16.079607 8.084545 -0.548066 33.430963 0.44715867E+03 0.10217119E+05 8.071442 6.369079 0.592957 2.252251 0.998568 26.400584 66.619162 0.787982 0.340191 -1.159888 -0.018917 -0.003965 -0.010243 0.021874 0.036359 -0.006300 0.043468 0.070560 0.011217 -0.075580 0.022889 0.052691 9.733413 14.456838 1.250179 5.447718 6.567729 0.178376 8.175671 -0.000003 174 O 21.201570 14.137469 8.073856 -0.552051 33.618699 0.44986324E+03 0.10303328E+05 8.138293 6.405134 0.578882 2.245742 0.998425 26.580144 67.341791 0.781991 0.341985 -1.157363 -0.005368 0.018857 -0.009932 0.021978 -0.011014 -0.039930 -0.018168 -0.103645 0.002459 -0.076289 0.018991 0.057298 9.865342 7.305698 -2.808600 2.389036 14.069516 -4.905994 8.220813 -0.000001 175 O 8.293596 2.981388 4.054167 -0.550881 32.203176 0.47391630E+03 0.10989786E+05 7.859919 6.592866 0.712550 2.292072 0.998974 26.555497 67.563552 0.767963 0.343936 -1.156423 0.009815 -0.017803 0.012297 0.023759 -0.007504 -0.039097 -0.016774 -0.102460 -0.003032 -0.073924 0.017138 0.056786 8.782914 6.831017 -1.844232 1.862381 12.207973 -3.718054 7.309751 -0.000005 176 O 16.288089 17.002937 4.044079 -0.543559 32.254749 0.44521916E+03 0.10176494E+05 7.899625 6.384494 0.573281 2.247918 0.998424 26.408006 66.966285 0.780497 0.343329 -1.155553 0.019918 0.006106 0.010106 0.023155 0.035448 -0.007679 0.043613 0.069806 0.014190 -0.075572 0.024778 0.050794 9.071591 13.438184 1.877457 4.647165 6.325317 0.622861 7.451272 -0.000003 177 O 22.328543 12.958898 12.489220 -0.548066 33.430969 0.44715891E+03 0.10217126E+05 8.071443 6.369081 0.592957 2.252251 0.998568 26.400586 66.619166 0.787982 0.340191 -1.159888 -0.018917 -0.010978 -0.000344 0.021874 0.006112 0.036391 0.021119 0.006971 -0.179550 -0.075580 0.022889 0.052691 9.733412 14.456835 5.554055 -0.626917 8.110482 -0.363848 6.632920 -0.000003 178 O 21.201570 12.304833 10.660501 -0.552051 33.618686 0.44986283E+03 0.10303316E+05 8.138290 6.405131 0.578882 2.245742 0.998425 26.580145 67.341793 0.781991 0.341985 -1.157363 -0.005368 -0.003117 0.021083 0.021978 -0.041323 0.002849 0.001654 -0.047248 0.171651 -0.076289 0.018991 0.057298 9.865339 7.305694 1.322593 -3.441868 5.794432 -1.997573 16.495891 -0.000001 179 O 8.293596 4.813385 1.468425 -0.550881 32.203180 0.47391642E+03 0.10989790E+05 7.859920 6.592867 0.712550 2.292072 0.998974 26.555498 67.563557 0.767963 0.343936 -1.156423 0.009815 0.005698 -0.020873 0.023759 -0.039373 0.005884 0.003415 -0.045019 0.169292 -0.073924 0.017138 0.056786 8.782914 6.831018 1.145503 -2.357432 5.522104 -1.368189 13.995621 -0.000005 180 O 16.288089 9.453178 14.700063 -0.543559 32.254754 0.44521926E+03 0.10176496E+05 7.899627 6.384496 0.573284 2.247919 0.998424 26.408008 66.966293 0.780497 0.343329 -1.155553 0.019918 0.011559 0.002409 0.023155 0.004509 0.035989 0.020885 0.005139 -0.179811 -0.075573 0.024778 0.050794 9.071593 13.438188 5.006790 0.230319 7.717168 0.133671 6.059423 -0.000003 181 O 25.038196 11.410800 8.084545 -0.548069 33.431115 0.44716106E+03 0.10217189E+05 8.071475 6.369102 0.593056 2.252283 0.998568 26.400616 66.619321 0.787980 0.340192 -1.159888 -0.012829 -0.014455 -0.010242 0.021873 0.048861 0.034618 -0.027031 0.026791 0.011210 -0.075581 0.022888 0.052693 9.733455 9.586159 4.032964 2.857352 11.438506 4.641690 8.175702 -0.000003 182 O 22.792813 11.395712 8.073856 -0.552047 33.618441 0.44985938E+03 0.10303216E+05 8.138248 6.405103 0.578906 2.245750 0.998425 26.580053 67.341447 0.781994 0.341985 -1.157363 0.013713 -0.014014 -0.009929 0.021978 -0.050226 -0.035585 -0.025656 0.033632 0.002437 -0.076278 0.018989 0.057289 9.865281 9.985477 -4.339627 -3.074626 11.389611 4.508042 8.220757 -0.000001 183 O 6.702908 5.722188 4.054167 -0.550877 32.203121 0.47391516E+03 0.10989755E+05 7.859918 6.592864 0.712624 2.292096 0.998975 26.555429 67.563384 0.767962 0.343937 -1.156422 -0.010592 0.017353 0.012295 0.023758 -0.047934 -0.033961 -0.025625 0.039078 -0.003053 -0.073913 0.017137 0.056776 8.782915 9.296036 -3.252565 -2.304440 9.742957 3.461497 7.309751 -0.000005 184 O 22.843402 5.707950 4.044079 -0.543563 32.254830 0.44522056E+03 0.10176534E+05 7.899642 6.384507 0.573358 2.247943 0.998424 26.408037 66.966398 0.780496 0.343329 -1.155553 0.015185 0.014263 0.010105 0.023154 0.048074 0.034060 -0.028300 0.025602 0.014185 -0.075574 0.024779 0.050795 9.071611 9.693085 4.017155 2.846153 10.070465 3.726071 7.451284 -0.000003 185 O 23.892794 13.866749 9.824584 -1.041935 58.365713 0.13136705E+04 0.39157979E+05 11.302129 10.596336 0.003961 1.917379 0.998271 37.667800 107.315329 0.641086 0.320521 -1.181468 -0.002716 -0.001578 -0.001118 0.003334 -0.001010 -0.000715 -0.000412 -0.001174 0.001752 -0.001752 0.000876 0.000876 12.469227 12.472884 0.004272 0.003027 12.468018 0.001766 12.466778 -0.000001 186 O 5.592671 3.245839 2.299675 -1.045001 55.783221 0.13139778E+04 0.39156511E+05 10.937883 10.589645 0.032338 1.925342 0.998224 37.664868 107.176890 0.642220 0.320041 -1.182300 0.000625 0.000365 0.000258 0.000768 0.000653 0.000463 0.000272 0.000726 -0.001109 -0.000563 -0.000562 0.001125 11.508204 11.706347 0.230906 0.163597 11.442509 0.094956 11.375757 -0.000001 187 O 10.017897 7.113397 6.974456 -0.545222 33.934594 0.47294966E+03 0.10976714E+05 8.209274 6.622794 0.625436 2.270226 0.997553 26.517418 67.796354 0.758839 0.347775 -1.151648 -0.010010 -0.018371 0.011573 0.023909 0.008434 0.044672 -0.017711 -0.094450 -0.001731 -0.076279 0.022423 0.053856 9.553420 7.374982 1.764558 -1.664550 13.783544 -4.191224 7.501733 -0.000003 188 O 23.484729 4.252323 11.015826 -0.549381 32.078567 0.44457472E+03 0.10154100E+05 7.868495 6.368578 0.581201 2.248684 0.998395 26.459018 66.984442 0.783859 0.342114 -1.157031 0.021887 -0.004126 -0.008850 0.023966 -0.035950 0.006886 0.044965 0.069706 0.010029 -0.076426 0.023923 0.052502 9.100946 13.370033 -1.202510 -5.068247 6.136739 0.276569 7.796067 -0.000002 189 O 11.146031 8.294032 2.564512 -0.545220 33.934413 0.47294659E+03 0.10976623E+05 8.209238 6.622767 0.625387 2.270210 0.997551 26.517369 67.796140 0.758842 0.347775 -1.151649 -0.020919 0.011059 -0.003442 0.023911 -0.005668 -0.036581 0.027614 0.005683 -0.172112 -0.076267 0.022420 0.053847 9.553376 13.726502 -4.830443 -0.278328 7.890603 0.472645 7.043023 -0.000003 190 O 15.342340 16.454582 13.594943 -0.549383 32.078846 0.44457921E+03 0.10154231E+05 7.868555 6.368623 0.581260 2.248704 0.998396 26.459076 66.984754 0.783854 0.342116 -1.157029 0.007271 -0.001369 0.022793 0.023964 0.043963 -0.002970 0.000921 -0.048291 0.157267 -0.076439 0.023928 0.052512 9.101021 6.880918 -1.314852 3.117311 5.488033 -2.029135 14.934112 -0.000002 191 O 12.730791 4.264173 4.398350 -0.545218 33.934650 0.47294958E+03 0.10976714E+05 8.209281 6.622789 0.625513 2.270252 0.997553 26.517435 67.796445 0.758840 0.347775 -1.151648 -0.000775 -0.011091 -0.021165 0.023908 0.005361 -0.002335 -0.006564 0.097976 0.159926 -0.076253 0.022395 0.053858 9.553437 5.165532 0.277037 -0.033041 7.779619 2.571835 15.715159 -0.000003 192 O 21.898116 14.536392 0.359089 -0.549379 32.078838 0.44457869E+03 0.10154217E+05 7.868553 6.368618 0.581363 2.248739 0.998396 26.459089 66.984800 0.783854 0.342116 -1.157029 0.002420 0.023820 -0.000954 0.023962 -0.000126 0.001674 -0.042644 -0.012476 -0.180782 -0.076412 0.023898 0.052514 9.101024 4.698112 -0.225724 0.007517 16.458774 0.624638 6.146187 -0.000002 193 O 11.146031 5.169590 6.974456 -0.545220 33.934410 0.47294648E+03 0.10976620E+05 8.209238 6.622766 0.625387 2.270210 0.997551 26.517369 67.796140 0.758842 0.347775 -1.151649 -0.020919 0.000420 0.011574 0.023911 -0.036391 0.006783 0.047573 0.062471 -0.001746 -0.076267 0.022420 0.053847 9.553375 13.726502 -1.864274 -4.464877 7.431919 0.633856 7.501704 -0.000003 194 O 15.342340 18.281885 11.015826 -0.549383 32.078877 0.44457990E+03 0.10154251E+05 7.868561 6.368628 0.581263 2.248705 0.998396 26.459085 66.984784 0.783853 0.342116 -1.157029 0.007272 0.021050 -0.008849 0.023964 0.011775 0.042460 -0.016327 -0.097365 0.010045 -0.076439 0.023927 0.052512 9.101028 6.880924 2.504974 -2.274116 12.626021 -4.537906 7.796138 -0.000002 195 O 12.730791 5.563446 2.564512 -0.545218 33.934654 0.47294980E+03 0.10976720E+05 8.209282 6.622791 0.625512 2.270252 0.997553 26.517435 67.796447 0.758840 0.347775 -1.151648 -0.000775 -0.023645 -0.003445 0.023908 -0.000425 0.005832 -0.045459 -0.012691 -0.172074 -0.076254 0.022395 0.053858 9.553437 5.165533 0.060689 0.272320 16.451731 -0.476128 7.043048 -0.000003 196 O 21.898116 5.158798 13.594943 -0.549379 32.078823 0.44457819E+03 0.10154203E+05 7.868549 6.368614 0.581365 2.248739 0.998396 26.459086 66.984788 0.783855 0.342116 -1.157029 0.002420 0.006998 0.022789 0.023962 0.001537 -0.000673 -0.003039 0.100209 0.157273 -0.076411 0.023898 0.052514 9.101020 4.698109 -0.067754 -0.215446 7.670831 3.713310 14.934121 -0.000002 197 O 10.017897 8.938566 4.398350 -0.545222 33.934605 0.47294977E+03 0.10976718E+05 8.209277 6.622795 0.625401 2.270215 0.997552 26.517423 67.796375 0.758839 0.347775 -1.151648 -0.010011 0.004827 -0.021169 0.023909 0.044942 -0.006856 0.001228 -0.040566 0.159920 -0.076279 0.022423 0.053856 9.553423 7.374983 -0.985283 2.216668 5.570170 -1.304493 15.715115 -0.000003 198 O 23.484729 11.802615 0.359089 -0.549381 32.078571 0.44457488E+03 0.10154104E+05 7.868498 6.368581 0.581196 2.248682 0.998395 26.459014 66.984438 0.783859 0.342115 -1.157031 0.021886 -0.009718 -0.000958 0.023966 -0.005423 -0.036200 0.022606 0.006089 -0.180823 -0.076426 0.023924 0.052502 9.100948 13.370034 -5.180248 0.546065 7.786664 -0.303323 6.146146 -0.000002 199 O 11.577430 9.839945 6.971596 -0.548069 33.431114 0.44716104E+03 0.10217188E+05 8.071475 6.369102 0.593056 2.252283 0.998568 26.400615 66.619319 0.787980 0.340192 -1.159888 0.012829 0.014455 0.010242 0.021873 0.048861 0.034618 -0.027031 0.026791 0.011210 -0.075581 0.022888 0.052693 9.733455 9.586159 4.032964 2.857352 11.438506 4.641690 8.175702 -0.000003 200 O 13.822813 9.855033 6.982285 -0.552047 33.618439 0.44985936E+03 0.10303215E+05 8.138248 6.405103 0.578906 2.245750 0.998425 26.580052 67.341445 0.781994 0.341985 -1.157363 -0.013713 0.014014 0.009929 0.021978 -0.050226 -0.035585 -0.025656 0.033632 0.002437 -0.076278 0.018989 0.057289 9.865281 9.985476 -4.339627 -3.074626 11.389611 4.508042 8.220756 -0.000001 201 O 29.912718 15.528557 11.001974 -0.550877 32.203120 0.47391516E+03 0.10989754E+05 7.859918 6.592864 0.712624 2.292096 0.998975 26.555429 67.563384 0.767962 0.343937 -1.156422 0.010592 -0.017353 -0.012295 0.023758 -0.047934 -0.033961 -0.025625 0.039078 -0.003053 -0.073913 0.017137 0.056776 8.782915 9.296036 -3.252565 -2.304440 9.742957 3.461497 7.309751 -0.000005 202 O 13.772224 15.542795 11.012062 -0.543563 32.254828 0.44522053E+03 0.10176533E+05 7.899641 6.384506 0.573359 2.247943 0.998424 26.408037 66.966396 0.780496 0.343329 -1.155553 -0.015185 -0.014263 -0.010105 0.023154 0.048074 0.034060 -0.028300 0.025602 0.014185 -0.075574 0.024779 0.050795 9.071610 9.693084 4.017155 2.846153 10.070464 3.726071 7.451283 -0.000003 203 O 14.287083 8.291847 2.566921 -0.548066 33.430970 0.44715893E+03 0.10217126E+05 8.071444 6.369081 0.592957 2.252251 0.998568 26.400585 66.619166 0.787982 0.340191 -1.159888 0.018917 0.010978 0.000344 0.021874 0.006112 0.036391 0.021119 0.006971 -0.179550 -0.075580 0.022889 0.052691 9.733413 14.456836 5.554056 -0.626917 8.110483 -0.363848 6.632921 -0.000003 204 O 15.414056 8.945912 4.395640 -0.552051 33.618687 0.44986285E+03 0.10303317E+05 8.138290 6.405131 0.578882 2.245742 0.998425 26.580145 67.341794 0.781991 0.341985 -1.157363 0.005368 0.003117 -0.021083 0.021978 -0.041323 0.002849 0.001654 -0.047248 0.171651 -0.076289 0.018991 0.057298 9.865339 7.305695 1.322593 -3.441868 5.794432 -1.997573 16.495891 -0.000001 205 O 28.322030 16.437360 13.587716 -0.550881 32.203179 0.47391639E+03 0.10989789E+05 7.859920 6.592867 0.712550 2.292072 0.998974 26.555497 67.563555 0.767963 0.343936 -1.156423 -0.009815 -0.005698 0.020873 0.023759 -0.039373 0.005884 0.003415 -0.045019 0.169292 -0.073924 0.017138 0.056786 8.782914 6.831018 1.145503 -2.357432 5.522104 -1.368189 13.995621 -0.000005 206 O 20.327537 11.797567 0.356078 -0.543559 32.254753 0.44521924E+03 0.10176496E+05 7.899627 6.384496 0.573284 2.247919 0.998424 26.408007 66.966291 0.780497 0.343329 -1.155553 -0.019918 -0.011559 -0.002409 0.023155 0.004509 0.035989 0.020885 0.005139 -0.179811 -0.075573 0.024778 0.050794 9.071593 13.438188 5.006790 0.230319 7.717168 0.133671 6.059423 -0.000003 207 O 14.287083 5.171138 6.971596 -0.548066 33.430961 0.44715865E+03 0.10217118E+05 8.071442 6.369079 0.592957 2.252251 0.998568 26.400584 66.619161 0.787982 0.340191 -1.159888 0.018917 0.003965 0.010243 0.021874 0.036359 -0.006300 0.043468 0.070560 0.011217 -0.075580 0.022889 0.052691 9.733412 14.456837 1.250179 5.447717 6.567729 0.178376 8.175670 -0.000003 208 O 15.414056 7.113276 6.982285 -0.552051 33.618699 0.44986324E+03 0.10303328E+05 8.138292 6.405134 0.578882 2.245742 0.998425 26.580145 67.341792 0.781991 0.341985 -1.157363 0.005368 -0.018857 0.009932 0.021978 -0.011014 -0.039930 -0.018168 -0.103645 0.002459 -0.076289 0.018990 0.057298 9.865342 7.305698 -2.808600 2.389036 14.069515 -4.905994 8.220812 -0.000001 209 O 28.322030 18.269357 11.001974 -0.550881 32.203176 0.47391630E+03 0.10989786E+05 7.859919 6.592866 0.712550 2.292072 0.998974 26.555497 67.563552 0.767963 0.343936 -1.156423 -0.009815 0.017803 -0.012297 0.023759 -0.007504 -0.039097 -0.016774 -0.102460 -0.003032 -0.073924 0.017138 0.056786 8.782914 6.831017 -1.844232 1.862381 12.207973 -3.718054 7.309751 -0.000005 210 O 20.327537 4.247808 11.012062 -0.543559 32.254747 0.44521913E+03 0.10176493E+05 7.899625 6.384494 0.573281 2.247918 0.998424 26.408006 66.966283 0.780497 0.343329 -1.155553 -0.019918 -0.006106 -0.010106 0.023155 0.035448 -0.007679 0.043613 0.069806 0.014190 -0.075572 0.024778 0.050794 9.071590 13.438183 1.877457 4.647165 6.325316 0.622861 7.451271 -0.000003 211 O 12.722832 7.383996 5.231557 -1.041935 58.365710 0.13136705E+04 0.39157977E+05 11.302129 10.596336 0.003961 1.917379 0.998271 37.667799 107.315327 0.641086 0.320521 -1.181468 0.002716 0.001578 0.001118 0.003334 -0.001010 -0.000715 -0.000412 -0.001174 0.001752 -0.001752 0.000876 0.000876 12.469227 12.472884 0.004273 0.003027 12.468018 0.001766 12.466778 -0.000001 212 O 31.022955 18.004906 12.756466 -1.045001 55.783221 0.13139778E+04 0.39156511E+05 10.937883 10.589645 0.032338 1.925342 0.998224 37.664868 107.176890 0.642220 0.320041 -1.182300 -0.000625 -0.000365 -0.000258 0.000768 0.000653 0.000463 0.000272 0.000726 -0.001109 -0.000563 -0.000562 0.001125 11.508204 11.706347 0.230906 0.163597 11.442509 0.094956 11.375757 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000382 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= 312403 The rms potential error without charges in kcal/mol is= 2.04404 The rms potential error with partial charges in kcal/mol is= 0.75753 The RRMSE value at monopole order= 0.37061 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.75952 The RRMSE value at monopole order with cloud penetration is= 0.37158 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.46890 The RRMSE value at dipole order= 0.22940 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.45600 The RRMSE value at dipole order with cloud penetration= 0.22309 ****************************************************** 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.