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35.627098 0.159972 H 6.038426 8.243344 34.723058 0.155860 H -3.888826 7.458310 36.409978 0.140812 H 6.317342 7.037580 37.295378 0.137619 H 2.282199 0.115825 35.724958 0.160869 H 1.336855 0.880069 34.737038 0.151087 H 1.175678 2.665945 36.223578 0.136023 H 2.031860 1.891801 37.281398 0.138683 H 3.349283 3.332184 32.341798 0.153341 H 4.082010 2.835227 31.050978 0.154470 H 3.523606 1.190914 33.259818 0.138415 H 4.239758 0.696927 31.955018 0.151254 H 6.592829 1.105778 32.248598 0.155150 H 6.589971 2.009606 30.967098 0.152636 H 8.373207 2.419447 33.115358 0.136172 H 8.411501 3.206460 31.759298 0.149395 H 6.926043 4.999266 32.155398 0.158022 H 6.033282 4.569626 30.943798 0.154707 H 4.175173 5.627886 31.894438 0.150926 H 5.014208 5.996149 33.166618 0.139445 C 4.370071 9.123412 43.440520 -0.313117 C 4.039715 7.757276 44.050980 -0.302274 C 2.863465 7.111827 43.333340 0.652659 C -4.199749 9.048176 43.407900 -0.305947 C -2.865180 9.306554 44.148840 -0.306805 C -1.703219 8.588837 43.449840 0.644648 C 0.138887 1.681931 43.445180 -0.307239 C -0.811601 2.670895 44.097580 -0.300651 C -0.713294 4.052870 43.533720 0.656029 C -0.341787 4.844833 39.777760 -0.318028 C 0.648709 3.754894 40.062020 -0.296591 C 0.272058 2.427366 39.456220 0.637393 C 1.648350 6.860378 39.689220 -0.325461 C 2.078727 8.288881 39.926880 -0.301498 C 3.447018 8.587847 39.353700 0.648628 C -1.078515 7.586014 39.665920 -0.322167 C -2.551971 7.316747 39.973480 -0.301662 C -3.468737 8.332439 39.321080 0.647040 C 0.000572 1.553237 27.907342 -0.312566 C -1.017359 2.522402 28.517802 -0.301897 C -0.988210 3.863789 27.800162 0.651975 C 4.220325 9.012538 27.874722 -0.305414 C 3.776802 7.727578 28.615662 -0.306117 C 2.574261 7.080148 27.916662 0.642589 C -4.328348 8.938291 27.912002 -0.305802 C -2.996637 9.266956 28.564402 -0.302658 C -1.848964 8.490832 28.000542 0.657569 C -1.348858 7.773116 24.244582 -0.320907 C -2.788021 7.460290 24.528842 -0.298045 C -3.749368 8.450244 23.923042 0.640010 C -0.598413 5.041834 24.156042 -0.327105 C 0.423519 3.954865 24.393702 -0.299432 C -0.001715 2.620407 23.820522 0.647211 C 1.393439 7.040550 24.132742 -0.323208 C 1.896974 8.451234 24.440302 -0.298140 C 3.234973 8.737330 23.787902 0.647333 C -4.370643 9.122422 12.373698 -0.314834 C -3.022356 9.519394 12.984158 -0.303665 C -1.875256 8.823456 12.266518 0.655401 C -0.020576 1.738359 12.341078 -0.304592 C -0.911622 2.764940 13.082018 -0.307034 C -0.871042 4.130086 12.383018 0.641683 C 4.189461 9.178850 12.378358 -0.308183 C 3.808238 7.861222 13.030758 -0.300231 C 2.562259 7.255370 12.466898 0.658467 C 1.690645 7.181123 8.710938 -0.320530 C 2.139312 8.583888 8.995198 -0.294468 C 3.477310 8.921462 8.389398 0.638213 C -1.049937 7.896860 8.622398 -0.322597 C -2.502246 7.555326 8.860058 -0.298962 C -3.445303 8.590817 8.286878 0.647832 C -0.314924 5.172508 8.599098 -0.322941 C 0.654996 4.031091 8.906658 -0.297395 C 0.233764 2.729302 8.254258 0.645756 C 1.345429 0.776124 20.140520 -0.313129 C 1.675785 2.142260 20.750980 -0.302277 C 2.852034 2.787709 20.033340 0.652664 C 9.915249 0.851360 20.107900 -0.305960 C 8.580680 0.592982 20.848840 -0.306805 C 7.418719 1.310699 20.149840 0.644650 C 5.576613 8.217605 20.145180 -0.307250 C 6.527101 7.228641 20.797580 -0.300648 C 6.428794 5.846666 20.233720 0.656028 C 6.057287 5.054703 16.477760 -0.318024 C 5.066791 6.144642 16.762020 -0.296588 C 5.443442 7.472170 16.156220 0.637394 C 4.067150 3.039158 16.389220 -0.325457 C 3.636773 1.610655 16.626880 -0.301497 C 2.268482 1.311689 16.053700 0.648630 C 6.794015 2.313522 16.365920 -0.322163 C 8.267471 2.582789 16.673480 -0.301660 C 9.184237 1.567097 16.021080 0.647042 C 5.714928 8.346299 4.607342 -0.312575 C 6.732859 7.377134 5.217802 -0.301888 C 6.703710 6.035747 4.500162 0.651958 C 1.495175 0.886998 4.574722 -0.305423 C 1.938698 2.171958 5.315662 -0.306111 C 3.141239 2.819388 4.616662 0.642577 C 10.043848 0.961245 4.612002 -0.305811 C 8.712137 0.632580 5.264402 -0.302656 C 7.564464 1.408704 4.700542 0.657563 C 7.064358 2.126420 0.944582 -0.320913 C 8.503521 2.439246 1.228842 -0.298037 C 9.464868 1.449292 0.623042 0.640016 C 6.313913 4.857702 0.856042 -0.327111 C 5.291981 5.944671 1.093702 -0.299426 C 5.717215 7.279129 0.520522 0.647219 C 4.322061 2.858986 0.832742 -0.323215 C 3.818526 1.448302 1.140302 -0.298133 C 2.480527 1.162206 0.487902 0.647340 C 10.086143 0.777114 35.673698 -0.314839 C 8.737856 0.380142 36.284158 -0.303673 C 7.590756 1.076080 35.566518 0.655411 C 5.736076 8.161177 35.641078 -0.304598 C 6.627122 7.134596 36.382018 -0.307037 C 6.586542 5.769450 35.683018 0.641685 C 1.526038 0.720686 35.678358 -0.308190 C 1.907262 2.038314 36.330758 -0.300233 C 3.153241 2.644166 35.766898 0.658472 C 4.024855 2.718413 32.010938 -0.320527 C 3.576188 1.315648 32.295198 -0.294464 C 2.238190 0.978074 31.689398 0.638219 C 6.765437 2.002676 31.922398 -0.322594 C 8.217746 2.344210 32.160058 -0.298959 C 9.160803 1.308719 31.586878 0.647840 C 6.030424 4.727028 31.899098 -0.322938 C 5.060504 5.868445 32.206658 -0.297392 C 5.481736 7.170234 31.554258 0.645763 O 1.686644 7.479099 43.706140 -0.501693 O 3.037217 6.286205 42.452600 -0.501207 O -1.366576 7.437521 43.901860 -0.476475 O -1.125953 9.109553 42.489880 -0.511524 O 0.352646 4.725049 43.729440 -0.495482 O -1.635205 4.560716 42.890640 -0.526960 O 0.965348 1.414644 39.801060 -0.514996 O -0.681859 2.313522 38.678000 -0.510940 O 3.988847 9.670857 39.763780 -0.513409 O 3.989419 7.868151 38.524220 -0.512331 O -4.668992 8.334419 39.749800 -0.502822 O -3.095515 9.079854 38.407720 -0.514803 O -0.081732 4.699310 28.172962 -0.502509 O -1.790095 4.126127 26.919422 -0.500355 O 1.408871 7.364265 28.368682 -0.476317 O 2.736581 6.319864 26.956702 -0.510684 O -1.799811 7.231611 28.196262 -0.496592 O -0.948201 9.035307 27.357462 -0.527387 O 6.457943 8.356198 24.267882 -0.516447 O -3.371002 9.333283 23.144822 -0.511543 O 0.665284 1.609665 24.230602 -0.513235 O -0.896190 2.510522 22.991042 -0.511609 O 3.836815 9.775792 24.216622 -0.503112 O 3.695642 8.040403 22.874542 -0.515058 O -1.604912 7.620663 12.639318 -0.503348 O -1.247122 9.386740 11.385778 -0.502060 O -0.042295 4.997286 12.835038 -0.476315 O -1.610628 4.369655 11.423058 -0.509879 O 1.447165 7.842412 12.662618 -0.496295 O 2.583406 6.203049 11.823818 -0.528356 O 9.723209 0.128694 8.734238 -0.516484 O 4.052861 8.152268 7.611178 -0.511422 O -4.654132 8.518551 8.696958 -0.513033 O -3.093229 9.420398 7.457398 -0.512303 O 0.832177 1.688861 8.682978 -0.502523 O -0.600127 2.678814 7.340898 -0.514944 O 4.028856 2.420437 20.406140 -0.501720 O 2.678283 3.613331 19.152600 -0.501270 O 7.082076 2.462015 20.601860 -0.476502 O 6.841453 0.789983 19.189880 -0.511560 O 5.362854 5.174487 20.429440 -0.495501 O 7.350705 5.338820 19.590640 -0.526952 O 4.750152 8.484892 16.501060 -0.515059 O 6.397359 7.586014 15.378000 -0.510936 O 1.726653 0.228679 16.463780 -0.513469 O 1.726081 2.031385 15.224220 -0.512350 O 10.384492 1.565117 16.449800 -0.502869 O 8.811015 0.819682 15.107720 -0.514806 O 5.797232 5.200226 4.872962 -0.502429 O 7.505595 5.773409 3.619422 -0.500254 O 4.306629 2.535271 5.068682 -0.476249 O 2.978919 3.579672 3.656702 -0.510616 O 7.515311 2.667925 4.896262 -0.496535 O 6.663701 0.864229 4.057462 -0.527347 O -0.742443 1.543338 0.967882 -0.516498 O 9.086502 0.566253 46.444822 -0.511561 O 5.050216 8.289871 0.930602 -0.513281 O 6.611690 7.389014 46.291042 -0.511634 O 1.878685 0.123744 0.916622 -0.503160 O 2.019858 1.859133 46.174542 -0.515070 O 7.320412 2.278873 35.939318 -0.503406 O 6.962622 0.512796 34.685778 -0.502151 O 5.757795 4.902250 36.135038 -0.476350 O 7.326128 5.529881 34.723058 -0.509913 O 4.268335 2.057124 35.962618 -0.496322 O 3.132094 3.696487 35.123818 -0.528409 O -4.007709 9.770842 32.034238 -0.516537 O 1.662639 1.747268 30.911178 -0.511452 O 10.369632 1.380985 31.996958 -0.513088 O 8.808729 0.479138 30.757398 -0.512330 O 4.883323 8.210675 31.982978 -0.502578 O 6.315627 7.220722 30.640898 -0.514968 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 Co 0.117911 -0.006039 0.000000 0.818331 102.584110 0.26122981E+04 0.88879140E+05 16.750311 15.686758 1.174041 2.184491 0.997131 49.737984 133.029563 0.509629 0.353244 -1.199660 0.001139 -0.006299 0.216889 0.216984 0.016924 0.014113 0.023573 -0.041802 -0.430097 -0.146480 0.044936 0.101544 18.250048 18.410028 -0.315692 -0.138866 18.607349 0.237612 17.732767 3.320432 2 Co 0.123283 6.531615 42.907416 0.818526 109.167057 0.27531421E+04 0.94852820E+05 16.954380 15.689943 1.081445 2.151958 0.998025 50.056892 134.464216 0.530199 0.335309 -1.216109 0.011783 0.007637 0.243039 0.243444 -0.025509 0.003583 0.013038 -0.027260 -0.401809 -0.134867 0.038595 0.096272 18.402648 19.269655 0.479091 -0.233194 20.136162 0.111021 15.802127 3.307245 3 Co 5.651315 9.800442 31.066822 0.818858 102.542651 0.26109263E+04 0.88821106E+05 16.746418 15.683320 1.178046 2.185646 0.997086 49.726024 132.990554 0.509650 0.353275 -1.199630 -0.006302 0.001440 0.216865 0.216962 -0.026365 0.013101 -0.024799 -0.008605 -0.432149 -0.147289 0.045493 0.101796 18.245316 18.827722 0.072651 0.275660 18.185638 0.003365 17.722587 3.317842 4 Co -0.120597 6.526962 27.374238 0.820658 108.932607 0.27450203E+04 0.94498241E+05 16.928710 15.665205 1.079596 2.152285 0.998029 49.991297 134.212039 0.530726 0.335242 -1.216234 0.000301 -0.014036 0.243041 0.243446 0.000619 0.009276 -0.009251 0.058457 -0.401400 -0.134672 0.038169 0.096503 18.375779 19.474189 -0.613147 0.214920 19.874505 0.145184 15.778644 3.311377 5 Co -0.053726 0.105133 15.533178 0.817951 102.623464 0.26137075E+04 0.88942240E+05 16.758882 15.694970 1.176465 2.184976 0.997123 49.754401 133.100236 0.509284 0.353423 -1.199465 0.004374 0.004415 0.217384 0.217473 0.009510 -0.028007 0.000850 0.049511 -0.429975 -0.146573 0.045317 0.101255 18.259096 18.295385 0.242448 -0.136011 18.738208 -0.240519 17.743695 3.317800 6 Co -0.002686 6.740495 11.840594 0.819887 109.025912 0.27484227E+04 0.94646955E+05 16.939442 15.676072 1.078523 2.151606 0.998015 50.016344 134.312247 0.530470 0.335291 -1.216159 -0.012714 0.006190 0.243109 0.243520 0.024964 -0.012881 -0.003978 -0.030905 -0.401049 -0.134599 0.037983 0.096616 18.386489 20.317091 0.131345 0.016166 19.054125 -0.259307 15.788252 3.305271 7 Co 11.313089 0.006039 23.300000 0.817523 102.619743 0.26135174E+04 0.88933848E+05 16.758011 15.693835 1.172769 2.183948 0.997136 49.754797 133.098361 0.509331 0.353398 -1.199491 -0.001141 0.006300 0.216915 0.217009 0.016934 -0.014119 -0.023586 -0.041819 -0.430038 -0.146464 0.044912 0.101551 18.258571 18.418318 -0.315868 0.138986 18.615749 -0.237726 17.741645 3.319780 8 Co 5.592217 3.367921 19.607416 0.818625 109.159308 0.27528767E+04 0.94841133E+05 16.953436 15.689060 1.081619 2.152028 0.998024 50.054879 134.455830 0.530222 0.335304 -1.216117 -0.011780 -0.007635 0.243037 0.243442 -0.025516 -0.003596 -0.013044 -0.027263 -0.401823 -0.134873 0.038592 0.096281 18.401641 19.268641 0.479047 0.233186 20.135105 -0.111022 15.801177 3.307318 9 Co 0.064185 0.099094 7.766822 0.818250 102.569252 0.26118405E+04 0.88862195E+05 16.752268 15.688707 1.177040 2.185223 0.997090 49.738540 133.042328 0.509421 0.353394 -1.199499 0.006302 -0.001439 0.216882 0.216979 -0.026362 -0.013097 0.024792 -0.008601 -0.432093 -0.147269 0.045486 0.101782 18.251781 18.834206 0.072683 -0.275787 18.191838 -0.003405 17.729298 3.317340 10 Co 5.836097 3.372574 4.074238 0.820197 108.969833 0.27462772E+04 0.94553568E+05 16.933250 15.669388 1.078769 2.151950 0.998031 50.000868 134.252024 0.530618 0.335267 -1.216195 -0.000301 0.014042 0.243052 0.243457 0.000618 -0.009279 0.009240 0.058460 -0.401372 -0.134662 0.038162 0.096500 18.380708 19.479289 -0.613327 -0.214969 19.879740 -0.145240 15.783093 3.311012 11 Co -5.661774 9.794403 38.833178 0.817331 102.651296 0.26146609E+04 0.88985012E+05 16.764884 15.700490 1.175467 2.184552 0.997127 49.767523 133.153886 0.509052 0.353543 -1.199334 -0.004372 -0.004416 0.217404 0.217493 0.009510 0.027987 -0.000851 0.049486 -0.429916 -0.146549 0.045319 0.101230 18.265735 18.301795 0.242537 0.136043 18.744817 0.240637 17.750594 3.317289 12 Co 5.718186 3.159041 35.140594 0.820002 109.015675 0.27480764E+04 0.94631668E+05 16.938157 15.674888 1.078757 2.151700 0.998015 50.013775 134.301209 0.530502 0.335283 -1.216172 0.012715 -0.006190 0.243111 0.243522 0.024962 0.012879 0.003975 -0.030903 -0.401050 -0.134599 0.037985 0.096614 18.385094 20.315576 0.131307 -0.016142 19.052729 0.259285 15.786978 3.305348 13 P 0.111452 0.016829 44.210818 0.359494 120.350183 0.32806411E+04 0.12259399E+06 18.777601 17.368468 0.447488 1.845019 0.999562 64.859061 205.049498 0.475335 0.344822 -1.163265 0.007469 0.003704 -0.244617 0.244759 0.002665 -0.001543 0.000661 0.006335 -1.005928 -0.335315 0.163518 0.171797 20.596296 20.783681 0.024516 0.319656 21.847602 0.175178 19.157606 0.083834 14 P 0.070301 6.455487 40.514506 0.333108 126.519012 0.34014494E+04 0.12800325E+06 18.740777 17.039058 0.428731 1.833031 0.999565 65.494892 206.416709 0.508500 0.320080 -1.187525 -0.007098 -0.009462 -0.242820 0.243108 0.002591 -0.003204 -0.021463 0.001419 -1.033972 -0.345567 0.170048 0.175518 20.913432 22.510790 0.012564 0.171451 23.263641 -0.353482 16.965866 0.078346 15 P 5.674348 9.794601 28.677640 0.359068 120.327527 0.32797452E+04 0.12254020E+06 18.764862 17.356465 0.455331 1.847031 0.999563 64.842000 204.913307 0.475942 0.344440 -1.163701 0.000184 -0.006837 -0.245147 0.245242 0.001570 0.001207 -0.000171 -0.006726 -1.002352 -0.334120 0.163351 0.170770 20.582320 21.541903 -0.475460 -0.002472 21.062782 -0.366210 19.142275 0.083914 16 P -0.160034 6.610910 24.981328 0.333434 126.531129 0.34011011E+04 0.12798932E+06 18.742718 17.038590 0.428114 1.832829 0.999596 65.503048 206.454715 0.508479 0.320095 -1.187488 -0.004450 0.010201 -0.243931 0.244185 -0.001950 -0.018071 0.014057 -0.005336 -1.036656 -0.346559 0.169758 0.176801 20.917388 23.069074 -0.335894 -0.388956 22.714951 0.029879 16.968137 0.078370 17 P -0.070301 0.088106 13.143996 0.359627 120.342072 0.32797353E+04 0.12254652E+06 18.770924 17.360656 0.453225 1.846573 0.999563 64.849211 204.978749 0.475685 0.344607 -1.163495 -0.006440 0.004363 -0.244705 0.244828 -0.003368 0.000075 -0.001797 0.001530 -1.002192 -0.334070 0.163582 0.170489 20.589863 21.605336 0.443608 -0.317234 21.014022 0.189060 19.150230 0.083893 18 P 0.089733 6.732674 9.447684 0.331735 126.593454 0.34045786E+04 0.12814933E+06 18.745665 17.044761 0.430656 1.833327 0.999576 65.528522 206.539591 0.508515 0.320000 -1.187610 0.012175 -0.002876 -0.243207 0.243528 -0.001051 0.020509 0.009671 0.004267 -1.035481 -0.346151 0.170539 0.175612 20.917592 23.093793 0.328953 0.217377 22.688408 0.320556 16.970575 0.078449 19 P 11.319548 -0.016829 20.910818 0.359577 120.340945 0.32803064E+04 0.12257855E+06 18.776851 17.367746 0.447385 1.845014 0.999562 64.856171 205.039006 0.475338 0.344829 -1.163257 -0.007470 -0.003704 -0.244555 0.244697 0.002666 0.001542 -0.000662 0.006333 -1.005783 -0.335267 0.163494 0.171773 20.595502 20.782612 0.024515 -0.319635 21.846463 -0.175161 19.157432 0.083831 20 P 5.645199 3.444049 17.214506 0.333087 126.520670 0.34015066E+04 0.12800588E+06 18.740889 17.039163 0.428755 1.833034 0.999565 65.495433 206.418536 0.508500 0.320078 -1.187527 0.007100 0.009464 -0.242834 0.243122 0.002590 0.003207 0.021466 0.001420 -1.033996 -0.345575 0.170053 0.175522 20.913555 22.510915 0.012566 -0.171458 23.263791 0.353481 16.965959 0.078342 21 P 0.041152 0.104935 5.377640 0.359155 120.319464 0.32794587E+04 0.12252702E+06 18.764226 17.355867 0.455236 1.847025 0.999563 64.839393 204.904114 0.475943 0.344446 -1.163694 -0.000183 0.006838 -0.245092 0.245187 0.001570 -0.001207 0.000171 -0.006725 -1.002208 -0.334072 0.163327 0.170745 20.581627 21.540987 -0.475441 0.002482 21.061915 0.366187 19.141979 0.083913 22 P 5.875534 3.288626 1.681328 0.333505 126.524596 0.34008737E+04 0.12797873E+06 18.742191 17.038122 0.428053 1.832829 0.999596 65.500817 206.446604 0.508481 0.320099 -1.187483 0.004448 -0.010198 -0.243885 0.244139 -0.001950 0.018069 -0.014051 -0.005335 -1.036545 -0.346522 0.169740 0.176781 20.916779 23.068223 -0.335867 0.388941 22.714099 -0.029872 16.968015 0.078365 23 P -5.645199 9.811430 36.443996 0.359695 120.334789 0.32794727E+04 0.12253442E+06 18.770336 17.360094 0.453143 1.846569 0.999562 64.846926 204.970508 0.475686 0.344613 -1.163489 0.006439 -0.004363 -0.244654 0.244778 -0.003367 -0.000076 0.001797 0.001529 -1.002070 -0.334030 0.163562 0.170468 20.589234 21.604443 0.443578 0.317208 21.013171 -0.189055 19.150089 0.083888 24 P 5.625767 3.166862 32.747684 0.331699 126.595834 0.34046606E+04 0.12815310E+06 18.745816 17.044900 0.430690 1.833330 0.999576 65.529326 206.542204 0.508516 0.319997 -1.187613 -0.012175 0.002875 -0.243225 0.243547 -0.001051 -0.020511 -0.009671 0.004267 -1.035525 -0.346165 0.170546 0.175619 20.917755 23.093981 0.328959 -0.217376 22.688602 -0.320565 16.970683 0.078454 25 H 3.602480 9.706495 43.538380 0.158781 0.982810 0.76981497E+01 0.74724579E+02 1.641464 1.630724 -0.758385 2.542880 0.999353 3.225069 8.928218 0.487105 1.295406 -0.707972 -0.028844 0.011720 0.004961 0.031527 -0.006210 -0.002734 -0.004188 0.000301 -0.023130 -0.010656 0.000531 0.010126 1.636763 1.723764 -0.210731 -0.074712 1.751400 0.109500 1.435124 0.000052 26 H 4.536392 9.011548 42.489880 0.155389 0.843053 0.62168640E+01 0.57862973E+02 1.534582 1.504811 -0.817621 2.510381 0.998604 3.336830 9.389114 0.481784 1.365916 -0.690726 0.003222 -0.011428 -0.026955 0.029454 -0.000311 -0.005341 0.003439 -0.005673 0.006153 -0.007273 0.000176 0.007097 1.551196 1.372201 0.053827 -0.110150 1.301280 0.056845 1.980108 0.002206 27 H 4.815309 7.178154 43.985740 0.136661 1.113672 0.88761029E+01 0.88985337E+02 1.758833 1.728193 -0.940936 2.438848 0.997886 3.405893 9.479001 0.484191 1.261809 -0.715005 0.023014 -0.015465 -0.005084 0.028190 -0.006040 -0.005747 -0.004354 -0.004546 -0.022254 -0.012657 0.002487 0.010169 1.764589 2.060347 -0.273624 0.046240 1.710188 -0.027653 1.523232 0.000803 28 H 3.825384 7.867161 44.992300 0.137576 1.119104 0.87647547E+01 0.88438456E+02 1.818617 1.757123 -1.087440 2.367853 0.995569 3.628760 10.455214 0.459525 1.320978 -0.700097 -0.012708 0.005622 0.026423 0.029854 -0.002059 -0.010499 -0.006129 -0.005478 0.017645 -0.013745 0.000257 0.013489 1.850235 1.554037 0.031038 -0.007464 1.541021 0.090477 2.455647 0.000289 29 H -4.378645 8.094851 43.393920 0.160539 0.939021 0.72537501E+01 0.69394026E+02 1.592740 1.583089 -0.690378 2.575989 0.999860 3.182336 8.755174 0.494159 1.295626 -0.707717 0.001544 -0.032174 0.001175 0.032232 0.001647 0.005162 0.000931 -0.011078 -0.026010 -0.011308 0.001029 0.010278 1.589261 1.528961 0.137155 -0.039596 1.848951 -0.036752 1.389870 -0.000005 30 H -4.119732 9.351102 42.489880 0.156059 0.869915 0.64627372E+01 0.60600380E+02 1.553453 1.523799 -0.807626 2.513932 0.998849 3.326585 9.326031 0.484816 1.347317 -0.694666 0.010310 0.011364 -0.027227 0.031254 0.002856 -0.000697 -0.006795 0.001099 0.009174 -0.007400 -0.000889 0.008289 1.569833 1.367718 -0.061361 -0.020273 1.377673 -0.178768 1.964106 0.002012 31 H 3.027500 0.361333 44.176800 0.140831 1.093847 0.86610700E+01 0.86437086E+02 1.748750 1.715849 -0.863985 2.476577 0.998600 3.393765 9.473277 0.481460 1.274728 -0.712046 0.003468 0.028305 -0.002222 0.028603 0.005094 0.007728 -0.003535 -0.006821 -0.021897 -0.013714 0.003911 0.009804 1.758244 1.542556 0.047859 0.009061 2.192993 0.146485 1.539183 0.000747 32 H -2.936052 8.989769 45.062200 0.136951 1.153520 0.91242221E+01 0.93054142E+02 1.852217 1.788938 -1.304573 2.264886 0.993424 3.742683 10.863592 0.456605 1.315303 -0.700408 0.001203 -0.015976 0.025409 0.030038 0.002953 0.011399 -0.006131 -0.001981 0.019596 -0.014345 -0.000236 0.014581 1.886040 1.621203 0.001061 -0.164494 1.598173 -0.128970 2.438743 0.000448 33 H 1.040793 2.034355 43.491780 0.160657 0.992212 0.78135036E+01 0.76329831E+02 1.667112 1.654671 -0.818744 2.514841 0.998926 3.285089 9.203145 0.477143 1.314041 -0.703573 0.027977 0.017926 0.004478 0.033528 0.002174 -0.003754 0.004783 0.015879 -0.024750 -0.012082 -0.000762 0.012845 1.664644 1.949403 0.087796 0.108415 1.578372 -0.005912 1.466155 0.000128 34 H -0.093734 1.597785 42.503860 0.150631 0.869667 0.64362930E+01 0.60196823E+02 1.545418 1.514242 -0.750104 2.538327 0.999082 3.305578 9.208253 0.490210 1.335938 -0.697225 -0.013297 0.002749 -0.026902 0.030135 -0.003734 0.007826 0.001903 0.005010 0.010218 -0.009197 -0.000910 0.010107 1.563117 1.282428 0.022041 0.122955 1.414165 0.068340 1.992758 0.002084 35 H 9.710063 2.351140 43.990400 0.136834 1.108990 0.88282731E+01 0.88114812E+02 1.735879 1.709526 -0.812562 2.498027 0.999024 3.342308 9.188646 0.494341 1.241386 -0.720141 -0.024674 -0.010792 -0.008041 0.028106 0.002334 0.000249 0.007356 0.010626 -0.016805 -0.011657 0.002752 0.008906 1.736635 2.034952 0.237543 -0.007245 1.675987 -0.007273 1.498966 0.001093 36 H -0.622418 2.705543 45.048220 0.138273 1.121934 0.87491329E+01 0.88378274E+02 1.829272 1.760159 -1.209833 2.309552 0.994421 3.682608 10.670074 0.456621 1.327914 -0.698098 0.010686 0.005135 0.025120 0.027777 -0.000727 -0.001117 0.012130 0.004197 0.018920 -0.012909 -0.001172 0.014081 1.868567 1.510182 -0.027819 0.074999 1.579510 -0.133150 2.516008 0.000024 37 H -1.211114 4.566656 40.108620 0.153091 1.105020 0.89781957E+01 0.90496970E+02 1.763838 1.751283 -1.009978 2.417708 0.996321 3.416422 9.613777 0.474358 1.281017 -0.710496 -0.025802 -0.017538 0.010774 0.033006 0.001612 -0.004951 -0.006574 0.011412 -0.031505 -0.014318 0.001515 0.012803 1.755897 1.990774 0.024891 -0.239127 1.678964 -0.063874 1.597954 0.000025 38 H -0.414374 4.952738 38.817800 0.152964 0.984798 0.76033295E+01 0.72832046E+02 1.575975 1.565260 -0.736557 2.544072 0.999547 3.139406 8.351795 0.529160 1.208371 -0.727747 0.001495 -0.003305 -0.030409 0.030625 -0.006980 -0.000109 -0.006103 0.005774 0.027265 -0.013311 0.001820 0.011491 1.572097 1.338343 -0.048354 0.033354 1.529510 -0.082619 1.848438 0.002368 39 H 0.730441 3.646989 41.026640 0.138724 1.061333 0.81452718E+01 0.80868003E+02 1.770738 1.704764 -1.029161 2.396076 0.995982 3.589112 10.329489 0.461085 1.337995 -0.696370 -0.000933 -0.000905 0.025364 0.025397 -0.003533 0.001014 -0.006773 0.006422 0.014723 -0.009707 0.000718 0.008988 1.805472 1.366147 -0.000439 0.009611 1.609071 -0.107560 2.441198 0.000155 40 H 1.516322 4.020202 39.721840 0.151746 0.941005 0.70001012E+01 0.65613196E+02 1.529430 1.500291 -0.635875 2.592179 0.999983 3.030325 7.947179 0.541928 1.205807 -0.728900 0.023972 0.013049 -0.012288 0.029932 -0.000598 -0.005814 -0.004846 0.013447 -0.012114 -0.010324 -0.000765 0.011089 1.538705 1.715009 0.210244 -0.227601 1.528554 -0.042250 1.372553 0.000110 41 H 2.338783 6.262446 40.015420 0.156415 1.101035 0.89110868E+01 0.89953585E+02 1.777283 1.758003 -1.112006 2.370708 0.995440 3.488127 9.931089 0.466529 1.300588 -0.705437 0.029994 -0.013669 0.009715 0.034364 -0.007413 0.006658 -0.000914 -0.002008 -0.038904 -0.015218 0.000290 0.014928 1.774746 1.805609 -0.140929 0.190202 1.888480 -0.172036 1.630150 -0.000006 42 H 1.554616 6.711885 38.733920 0.153681 0.988614 0.76432902E+01 0.73398642E+02 1.590051 1.577931 -0.727848 2.550315 0.999568 3.139390 8.394989 0.522121 1.221595 -0.724901 0.001941 0.001417 -0.030149 0.030245 0.000942 0.005782 0.002269 -0.014277 0.024586 -0.012832 0.002257 0.010575 1.586897 1.451346 0.103875 0.072633 1.450035 0.088729 1.859310 0.002310 43 H 2.091301 8.461133 40.882180 0.136894 1.131428 0.88996562E+01 0.90327793E+02 1.846989 1.782012 -1.176020 2.326347 0.994451 3.672392 10.683144 0.451002 1.338072 -0.696424 0.001725 0.002708 0.025307 0.025510 0.000137 0.005320 0.007326 -0.008477 0.016549 -0.009644 -0.002459 0.012103 1.879833 1.625779 0.102566 0.031884 1.505039 0.083137 2.508683 0.000151 44 H 1.428875 8.887803 39.526120 0.150863 0.932332 0.69097272E+01 0.64574629E+02 1.520883 1.491296 -0.620467 2.598640 0.999985 3.030182 7.942512 0.543009 1.206974 -0.728514 -0.022487 0.013402 -0.013476 0.029443 -0.005407 0.007753 -0.003144 -0.008607 -0.008321 -0.010786 -0.000630 0.011415 1.530846 1.727035 -0.171328 0.161645 1.470472 -0.199538 1.395030 0.000146 45 H -0.866470 8.497762 39.922220 0.158430 1.091068 0.88116053E+01 0.88683258E+02 1.768531 1.750305 -1.082562 2.388406 0.995530 3.444148 9.785139 0.466784 1.303778 -0.705139 -0.001629 0.033320 0.008401 0.034401 0.004395 -0.002892 0.006221 -0.013307 -0.037489 -0.014966 -0.000248 0.015214 1.765959 1.766515 0.129441 0.053115 1.964017 0.201655 1.567346 -0.000062 46 H -0.940771 7.509788 38.710620 0.154299 0.984775 0.76089563E+01 0.72898823E+02 1.577232 1.567240 -0.758080 2.537258 0.999351 3.127380 8.320312 0.528121 1.210535 -0.727428 -0.002661 -0.001024 -0.030109 0.030244 0.005474 -0.005613 0.004831 0.008481 0.026038 -0.013414 0.001774 0.011640 1.573217 1.521773 -0.068391 -0.078319 1.365504 0.059641 1.832373 0.002322 47 H -2.786306 6.429749 39.661260 0.151512 0.932024 0.69109704E+01 0.64402193E+02 1.502625 1.477397 -0.619267 2.597400 0.999985 2.998825 7.775142 0.554955 1.184368 -0.734091 -0.002628 -0.027331 -0.010925 0.029550 0.005719 -0.000729 0.006766 -0.004944 -0.012304 -0.009314 -0.001060 0.010374 1.509109 1.375876 0.002827 0.086437 1.812781 0.189310 1.338669 0.000192 48 H -2.685713 7.340506 40.933440 0.141043 1.063003 0.81794991E+01 0.81286923E+02 1.773246 1.709946 -1.035403 2.396398 0.996073 3.565597 10.264304 0.459772 1.340509 -0.696095 -0.001890 0.002173 0.026033 0.026192 0.002472 -0.007654 0.000717 0.002702 0.022200 -0.008427 -0.003192 0.011619 1.806189 1.556151 -0.108456 -0.070686 1.451971 0.068858 2.410446 0.000092 49 H 0.889332 1.926450 28.005202 0.157910 0.978536 0.76441881E+01 0.73986836E+02 1.628170 1.617961 -0.737738 2.549520 0.999577 3.215609 8.856467 0.492773 1.284210 -0.710312 0.025461 0.019313 0.004550 0.032280 0.003071 -0.002028 0.004585 0.009963 -0.023090 -0.010591 0.000858 0.009733 1.623439 1.909458 0.091933 0.130210 1.536115 0.009812 1.424743 0.000051 50 H -0.179467 1.465131 26.956702 0.154848 0.844618 0.62224438E+01 0.57846039E+02 1.527042 1.497871 -0.791248 2.520012 0.998987 3.325950 9.309831 0.487275 1.352132 -0.693459 -0.011558 0.002957 -0.027633 0.030099 -0.002202 0.005743 0.002949 0.003640 0.006390 -0.007306 0.000019 0.007287 1.543363 1.267119 0.003655 0.102915 1.394910 0.066117 1.968060 0.002207 51 H 9.524309 2.140280 28.452562 0.136774 1.113983 0.88792754E+01 0.89023797E+02 1.759015 1.728383 -0.940778 2.438555 0.997848 3.406110 9.479508 0.484221 1.261635 -0.715040 -0.024839 -0.011908 -0.004836 0.027967 0.001188 -0.000937 0.007418 0.012660 -0.022121 -0.012887 0.002755 0.010132 1.764761 2.034804 0.288498 -0.047092 1.736079 -0.026254 1.523399 0.000802 52 H -0.815030 2.653076 29.459122 0.137752 1.115593 0.87304822E+01 0.88013444E+02 1.815711 1.754445 -1.091868 2.366620 0.995547 3.622947 10.436502 0.459539 1.322126 -0.699889 0.010767 0.008537 0.026428 0.029787 -0.001616 0.000205 0.011942 0.006171 0.017573 -0.013574 0.000282 0.013293 1.847194 1.515339 -0.009790 0.082088 1.575292 -0.038615 2.450949 0.000288 53 H 3.484169 9.644128 27.860742 0.159894 0.939948 0.72583358E+01 0.69413657E+02 1.590015 1.580443 -0.686249 2.576484 0.999877 3.182614 8.739921 0.496302 1.290482 -0.708780 -0.028757 0.014806 0.001232 0.032368 -0.005801 -0.001658 -0.004883 0.002537 -0.026288 -0.011312 0.000812 0.010501 1.586537 1.647247 -0.206711 -0.012063 1.724626 0.052574 1.387738 -0.000005 54 H 4.442658 8.791778 26.956702 0.156397 0.870073 0.64665447E+01 0.60664844E+02 1.555769 1.525966 -0.813001 2.511940 0.998771 3.329625 9.346745 0.483496 1.350358 -0.694048 0.004827 -0.014230 -0.026748 0.030680 -0.000865 -0.005448 0.004122 -0.005380 0.009204 -0.007325 -0.000972 0.008297 1.572231 1.430291 0.026488 -0.144977 1.318739 0.107091 1.967663 0.002013 55 H 4.514673 7.096977 28.643622 0.141257 1.095524 0.86784098E+01 0.86661547E+02 1.751301 1.718173 -0.871078 2.473829 0.998572 3.395454 9.483697 0.480834 1.275630 -0.711854 0.022726 -0.016949 -0.002220 0.028437 -0.005361 -0.006998 -0.004982 -0.005483 -0.022100 -0.013793 0.004056 0.009737 1.760856 1.992357 -0.306655 0.122507 1.749188 -0.081164 1.541024 0.000746 56 H 3.537894 7.947348 29.529022 0.136785 1.157397 0.91660995E+01 0.93624831E+02 1.859519 1.795531 -1.318107 2.259221 0.993161 3.751432 10.911244 0.454639 1.318963 -0.699648 -0.014261 0.006911 0.025510 0.030031 -0.002386 -0.010910 -0.006778 -0.003750 0.019175 -0.014204 -0.000214 0.014418 1.893682 1.608721 0.009598 -0.029553 1.622089 0.208486 2.450236 0.000449 57 H -4.474093 7.981006 27.958602 0.160555 0.992508 0.78186088E+01 0.76413632E+02 1.669708 1.657097 -0.824506 2.512954 0.998816 3.286181 9.216699 0.475847 1.317035 -0.702975 0.001254 -0.033038 0.004086 0.033313 0.005647 0.005718 0.000529 -0.011890 -0.024844 -0.011899 -0.000793 0.012691 1.667269 1.597406 0.117208 -0.059549 1.936309 -0.091231 1.468094 0.000127 58 H -4.284910 9.181820 26.970682 0.149983 0.871790 0.64540674E+01 0.60390007E+02 1.546292 1.514954 -0.743520 2.540097 0.999116 3.307825 9.209251 0.490883 1.333511 -0.697712 0.009157 0.010180 -0.027071 0.030337 0.004109 -0.002229 -0.007791 0.003727 0.009922 -0.009194 -0.000956 0.010150 1.564056 1.362670 -0.068075 -0.002298 1.334988 -0.141022 1.994510 0.002085 59 H 2.896615 0.314805 28.457222 0.137331 1.108048 0.88217750E+01 0.88054586E+02 1.736889 1.710561 -0.818536 2.496078 0.998937 3.340822 9.191906 0.493353 1.243806 -0.719620 0.002990 0.026490 -0.007728 0.027756 0.003400 0.006087 -0.004053 -0.009358 -0.016819 -0.011571 0.002611 0.008961 1.737641 1.560968 0.036762 -0.002713 2.151989 0.010115 1.499968 0.001092 60 H -3.061222 9.085794 29.515042 0.138834 1.119692 0.87297012E+01 0.88151931E+02 1.828590 1.759630 -1.215940 2.307365 0.994447 3.680557 10.669803 0.456036 1.330070 -0.697665 -0.000662 -0.011448 0.024727 0.027256 0.002364 0.010906 -0.005186 -0.000476 0.019223 -0.012891 -0.001147 0.014038 1.867824 1.585875 -0.016055 -0.152707 1.503134 0.001741 2.514462 0.000024 61 H -1.155103 8.665064 24.575442 0.154006 1.098342 0.89096206E+01 0.89642027E+02 1.757702 1.745409 -1.001315 2.422523 0.996498 3.406129 9.578949 0.474774 1.282231 -0.710263 -0.002436 0.031293 0.011010 0.033263 0.004051 -0.003471 0.007386 -0.008177 -0.031805 -0.014395 0.001847 0.012547 1.749779 1.729410 0.121900 0.063795 1.927050 0.237665 1.592877 0.000025 62 H -1.219116 7.782025 23.284622 0.154167 0.980000 0.75622698E+01 0.72389056E+02 1.576272 1.565622 -0.751625 2.540568 0.999405 3.130397 8.343147 0.526420 1.215494 -0.726194 -0.003396 0.000728 -0.029962 0.030163 0.006007 -0.005054 0.003252 0.009039 0.026795 -0.013220 0.001987 0.011234 1.572396 1.524149 -0.058603 -0.088208 1.344671 0.012211 1.848369 0.002364 63 H -2.922335 7.443461 25.493462 0.138585 1.062678 0.81592772E+01 0.81050582E+02 1.773030 1.706836 -1.030184 2.395683 0.995847 3.592652 10.346095 0.460509 1.338946 -0.696171 -0.000318 0.001444 0.025265 0.025308 0.004527 -0.006556 0.002352 0.002636 0.015229 -0.009742 0.000526 0.009216 1.807887 1.550633 -0.105216 -0.098126 1.428125 0.045643 2.444902 0.000156 64 H -2.992064 6.576262 24.188662 0.152942 0.938388 0.69795162E+01 0.65407658E+02 1.530766 1.501578 -0.637570 2.593084 0.999983 3.024823 7.946088 0.539512 1.211440 -0.727656 -0.000551 -0.026576 -0.011922 0.029133 0.006192 -0.001166 0.007411 -0.005646 -0.011920 -0.010227 -0.000886 0.011113 1.540070 1.394297 -0.024476 0.077310 1.852126 0.218549 1.373788 0.000110 65 H -1.461453 4.742868 24.482242 0.156525 1.099142 0.88894815E+01 0.89663488E+02 1.773676 1.754561 -1.104285 2.373547 0.995604 3.484819 9.911348 0.467601 1.298648 -0.705838 -0.026928 -0.019255 0.009929 0.034561 0.002790 -0.004021 -0.005272 0.013720 -0.038866 -0.015163 0.000353 0.014810 1.771129 1.985366 0.034410 -0.243443 1.700819 -0.078573 1.627201 -0.000006 66 H -0.680144 5.197256 23.200742 0.154038 0.989117 0.76538205E+01 0.73565233E+02 1.594852 1.582596 -0.733785 2.548838 0.999484 3.140059 8.415516 0.519301 1.227137 -0.723686 0.000160 -0.002483 -0.029908 0.030012 -0.006652 -0.001044 -0.006197 0.005086 0.024552 -0.012794 0.002192 0.010602 1.591714 1.364147 -0.051715 0.040873 1.545772 -0.107709 1.865223 0.002308 67 H 0.566406 3.857849 25.349002 0.136256 1.135439 0.89384968E+01 0.90810160E+02 1.850115 1.784872 -1.174637 2.326244 0.994352 3.679380 10.704562 0.451082 1.336537 -0.696705 0.001269 -0.002729 0.025553 0.025729 -0.003651 0.003699 -0.008617 0.003898 0.016423 -0.009837 -0.002495 0.012332 1.883079 1.448579 0.000967 0.056376 1.687258 -0.069157 2.513401 0.000153 68 H 1.267126 4.218192 23.992942 0.150529 0.931853 0.69036155E+01 0.64490526E+02 1.518887 1.489439 -0.620721 2.598054 0.999988 3.029744 7.934592 0.544110 1.205037 -0.728950 0.023383 0.012690 -0.013207 0.029703 -0.001091 -0.006613 -0.005278 0.013532 -0.008089 -0.010901 -0.000456 0.011357 1.528803 1.680564 0.196230 -0.253067 1.512424 -0.040155 1.393422 0.000147 69 H 2.077013 6.401040 24.389042 0.158326 1.086128 0.87565705E+01 0.87959689E+02 1.760510 1.742666 -1.065492 2.395539 0.995824 3.434768 9.737606 0.468847 1.300546 -0.705831 0.029996 -0.015548 0.008347 0.034802 -0.007682 0.006693 -0.000542 -0.001084 -0.037625 -0.014913 0.000002 0.014911 1.757907 1.794187 -0.149012 0.146970 1.918689 -0.145525 1.560844 -0.000062 70 H 1.258553 6.959374 23.177442 0.154329 0.982813 0.75888814E+01 0.72651542E+02 1.574411 1.564602 -0.759281 2.537097 0.999377 3.124439 8.306751 0.528905 1.209654 -0.727630 0.000374 0.002466 -0.030227 0.030329 0.001020 0.006957 0.002096 -0.013491 0.025670 -0.013251 0.001876 0.011374 1.570381 1.461457 0.101610 0.090245 1.421396 0.038027 1.828291 0.002323 71 H 1.245979 9.097674 24.128082 0.150697 0.935842 0.69457369E+01 0.64799415E+02 1.505729 1.480268 -0.621235 2.595896 0.999990 3.005087 7.792637 0.554957 1.183024 -0.734390 -0.022501 0.015891 -0.010370 0.029434 -0.005009 0.006744 -0.003120 -0.007544 -0.012627 -0.009849 -0.000997 0.010846 1.512263 1.704997 -0.191466 0.121303 1.490656 -0.170201 1.341136 0.000192 72 H 1.984422 8.555179 25.400262 0.139772 1.066851 0.82122008E+01 0.81659232E+02 1.774138 1.710606 -1.022078 2.400689 0.996250 3.570132 10.266317 0.460987 1.336200 -0.696947 0.002651 0.000795 0.026328 0.026473 0.000051 0.004544 0.006128 -0.005583 0.022690 -0.008426 -0.003247 0.011673 1.807163 1.572454 0.099382 0.095323 1.436545 0.026730 2.412491 0.000093 73 H -4.491811 8.166127 12.471558 0.158552 0.979277 0.76583731E+01 0.74207690E+02 1.634086 1.623693 -0.750098 2.545884 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-0.218549 1.373784 0.000110 137 H 7.176953 5.156668 1.182242 0.156524 1.099158 0.88896412E+01 0.89665418E+02 1.773685 1.754570 -1.104300 2.373537 0.995604 3.484836 9.911384 0.467603 1.298639 -0.705840 0.026927 0.019255 0.009928 0.034560 0.002790 0.004020 0.005271 0.013719 -0.038867 -0.015162 0.000353 0.014809 1.771138 1.985378 0.034410 0.243445 1.700829 0.078573 1.627208 -0.000006 138 H 6.395644 4.702280 46.500742 0.154038 0.989119 0.76538281E+01 0.73565280E+02 1.594849 1.582593 -0.733786 2.548836 0.999484 3.140060 8.415501 0.519303 1.227131 -0.723687 -0.000160 0.002484 -0.029908 0.030012 -0.006652 0.001044 0.006197 0.005086 0.024552 -0.012794 0.002192 0.010601 1.591711 1.364144 -0.051715 -0.040873 1.545769 0.107708 1.865220 0.002308 139 H 5.149094 6.041687 2.049002 0.136257 1.135419 0.89382842E+01 0.90807410E+02 1.850090 1.784849 -1.174594 2.326265 0.994353 3.679332 10.704368 0.451085 1.336535 -0.696706 -0.001269 0.002729 0.025552 0.025729 -0.003652 -0.003699 0.008615 0.003894 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C 4.039715 7.757276 44.050980 -0.302274 29.508799 0.45058427E+03 0.10732037E+05 8.366982 7.038131 -0.194999 1.927082 0.996832 30.453647 89.302387 0.623778 0.412259 -1.062536 0.011222 0.091335 -0.049484 0.104483 -0.001697 -0.042809 -0.042706 -0.069432 -0.061319 -0.073934 0.004131 0.069803 9.420946 10.511019 3.162585 2.170145 9.307522 0.458217 8.444297 0.008857 171 C 2.863465 7.111827 43.333340 0.652659 20.448104 0.23753252E+03 0.48353837E+04 6.943228 5.488931 0.028145 2.088704 0.999760 20.966897 57.405575 0.632579 0.475646 -1.022116 -0.032891 -0.003069 0.009337 0.034328 0.007601 -0.013033 -0.079923 -0.083768 0.041838 -0.058809 -0.047548 0.106357 7.904739 10.524198 2.184863 1.761039 6.391098 2.548688 6.798921 -0.000964 172 C -4.199749 9.048176 43.407900 -0.305947 27.907350 0.49293034E+03 0.11977870E+05 8.059403 7.411236 -0.307938 1.899544 0.995339 30.721871 90.268929 0.603233 0.417856 -1.061558 0.074443 0.031442 0.062934 0.102426 0.005469 0.029243 0.002020 0.046149 -0.110480 -0.046542 -0.005262 0.051804 8.564801 11.208598 -0.980474 0.401325 6.691574 0.214455 7.794232 0.006565 173 C -2.865180 9.306554 44.148840 -0.306805 30.033702 0.46306284E+03 0.11109463E+05 8.491326 7.157598 -0.243573 1.909362 0.996407 30.766757 90.671394 0.615357 0.414883 -1.060410 -0.081936 -0.026093 -0.061849 0.105923 0.024077 0.067950 -0.016777 0.027871 -0.045134 -0.078135 0.003522 0.074613 9.556798 12.275210 -2.333358 -1.325613 7.682747 1.665734 8.712436 0.010150 174 C -1.703219 8.588837 43.449840 0.644648 20.871048 0.24349856E+03 0.49827277E+04 7.020549 5.544382 0.070692 2.099424 0.999757 21.098949 57.730613 0.632258 0.473414 -1.024333 0.019011 -0.023180 0.008093 0.031052 0.042286 0.070526 0.030574 0.045602 0.014077 -0.060183 -0.044182 0.104366 8.001150 9.265959 -3.199716 -2.901885 7.712979 0.180299 7.024513 -0.001944 175 C 0.138887 1.681931 43.445180 -0.307239 28.175084 0.48811690E+03 0.11846964E+05 8.128538 7.379707 -0.334805 1.888161 0.995884 30.859333 90.998317 0.603166 0.418394 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0.48270593E+03 0.11707947E+05 8.310361 7.358266 -0.402644 1.849232 0.996161 31.452758 93.365211 0.600355 0.420629 -1.056199 0.081271 -0.056885 0.023576 0.101964 -0.030250 0.000565 -0.017837 -0.007407 -0.115045 -0.044293 -0.007498 0.051791 9.188724 7.224048 -1.660360 0.031007 13.751951 0.476842 6.590172 0.007509 179 C 0.648709 3.754894 40.062020 -0.296591 29.371489 0.42725201E+03 0.10010979E+05 8.298610 6.804977 -0.045140 1.983694 0.997163 29.547868 85.077284 0.643151 0.406444 -1.069613 -0.074849 0.071249 -0.029918 0.107582 -0.034871 0.003949 -0.031699 0.030833 -0.066898 -0.051161 -0.004151 0.055312 9.628675 6.382535 -0.594505 0.116182 14.917993 1.906911 7.585496 0.004920 180 C 0.272058 2.427366 39.456220 0.637393 20.989695 0.24081934E+03 0.49214365E+04 7.049314 5.503611 0.037701 2.084964 0.999784 21.274460 58.449385 0.635434 0.471667 -1.023792 -0.005694 -0.022803 0.004679 0.023964 0.007930 -0.070456 -0.027626 0.051313 0.052786 -0.061615 -0.031106 0.092721 8.181607 5.542642 -0.104972 1.608901 12.607325 2.276445 6.394853 0.000919 181 C 1.648350 6.860378 39.689220 -0.325461 29.312632 0.49715673E+03 0.12153819E+05 8.415634 7.476266 -0.413481 1.840998 0.996213 31.865907 95.121244 0.594264 0.421607 -1.055056 0.010378 0.100474 0.018768 0.102738 0.019925 0.007140 0.007773 -0.047392 -0.131555 -0.045272 -0.008589 0.053861 9.280637 10.605779 3.529743 -0.535630 10.471781 -0.355155 6.764351 0.007774 182 C 2.078727 8.288881 39.926880 -0.301498 29.891355 0.43891229E+03 0.10370288E+05 8.438837 6.925822 -0.145953 1.946091 0.996896 30.049024 87.338498 0.632553 0.409823 -1.065689 -0.022934 -0.098663 -0.025471 0.104446 0.006793 0.026341 0.021471 -0.081591 -0.072015 -0.053755 -0.006741 0.060497 9.799146 12.528101 3.975981 -1.906891 9.173573 -1.020988 7.695764 0.006151 183 C 3.447018 8.587847 39.353700 0.648628 20.861095 0.23759674E+03 0.48464501E+04 7.062726 5.498577 0.001132 2.077447 0.999763 21.200771 58.475350 0.629262 0.477190 -1.019301 0.025768 0.007509 0.009844 0.028588 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2.075577 0.999698 21.239055 58.577361 0.628857 0.476399 -1.020102 -0.018973 0.018616 0.007578 0.027639 0.029028 0.018328 0.076477 -0.048778 0.006195 -0.065346 -0.033830 0.099177 8.235828 10.664717 -3.120398 0.953926 7.006396 -2.551512 7.036372 0.000461 187 C 0.000572 1.553237 27.907342 -0.312566 27.994286 0.49115176E+03 0.11933279E+05 8.090262 7.404553 -0.308376 1.896013 0.995728 30.893854 91.003156 0.602211 0.418613 -1.060242 -0.074356 0.047091 0.053513 0.103005 -0.024917 -0.013936 0.021086 -0.000547 -0.112734 -0.045118 -0.005585 0.050703 8.627199 7.243569 -1.835798 -0.249250 11.077333 -0.069956 7.560695 0.006951 188 C -1.017359 2.522402 28.517802 -0.301897 29.501005 0.45042017E+03 0.10727165E+05 8.365772 7.036644 -0.197261 1.926454 0.996770 30.446036 89.276419 0.623870 0.412235 -1.062550 0.074582 -0.055714 -0.050244 0.105787 -0.028747 -0.015076 0.058715 0.038186 -0.060768 -0.074298 0.005004 0.069293 9.420106 6.867295 -1.058329 -0.686737 12.952007 -2.109643 8.441017 0.008851 189 C -0.988210 3.863789 27.800162 0.651975 20.464770 0.23775447E+03 0.48410383E+04 6.947097 5.491289 0.028965 2.089013 0.999788 20.977704 57.442148 0.632478 0.475610 -1.022134 0.014510 0.029914 0.009084 0.034466 -0.040074 -0.063147 0.052175 0.027825 0.043126 -0.059555 -0.047708 0.107263 7.909868 5.535086 0.698412 1.326964 11.392020 -2.801450 6.802498 -0.000966 190 C 4.220325 9.012538 27.874722 -0.305414 27.884353 0.49243161E+03 0.11963317E+05 8.058594 7.410713 -0.311228 1.898713 0.995387 30.704062 90.222047 0.602830 0.418221 -1.061274 -0.010190 -0.079140 0.062913 0.101612 0.016925 -0.012180 -0.025563 -0.032379 -0.112234 -0.046478 -0.004688 0.051166 8.563965 8.666549 2.446020 -0.015767 9.228068 -0.455545 7.797277 0.006568 191 C 3.776802 7.727578 28.615662 -0.306117 29.990539 0.46222425E+03 0.11083681E+05 8.477656 7.146093 -0.233092 1.912676 0.996456 30.745038 90.567180 0.616537 0.414301 -1.060843 0.017081 0.084281 -0.062095 0.106070 0.001332 -0.048418 -0.050392 -0.057747 -0.045915 -0.077886 0.002267 0.075619 9.540642 10.831034 3.143745 2.099395 9.087675 0.314403 8.703218 0.010151 192 C 2.574261 7.080148 27.916662 0.642589 20.903856 0.24396495E+03 0.49944632E+04 7.026272 5.548626 0.072174 2.099555 0.999784 21.120591 57.795062 0.632223 0.473233 -1.024472 -0.029881 -0.004515 0.008265 0.031330 -0.001342 -0.008650 -0.076959 -0.097368 0.012300 -0.060566 -0.044756 0.105322 8.008076 10.882351 2.275042 1.610684 6.111103 2.425405 7.030776 -0.001964 193 C -4.328348 8.938291 27.912002 -0.305802 28.120534 0.48685426E+03 0.11807492E+05 8.113506 7.366155 -0.327804 1.890687 0.995957 30.818364 90.813955 0.604273 0.417940 -1.060256 0.074969 0.039952 0.059799 0.103886 0.014031 0.023909 -0.003589 0.047177 -0.105402 -0.043508 -0.007296 0.050804 8.708609 11.779179 -1.039143 0.295073 6.653551 0.190572 7.693098 0.007272 194 C -2.996637 9.266956 28.564402 -0.302658 29.298655 0.43702550E+03 0.10335927E+05 8.331154 6.931488 -0.203395 1.927834 0.996815 30.214220 88.457055 0.628183 0.412266 -1.061911 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0.10026277E+05 8.303410 6.808079 -0.047177 1.982735 0.997154 29.571282 85.169806 0.643114 0.406330 -1.069646 0.100181 0.029331 -0.028730 0.108268 0.030382 -0.029622 0.012617 0.044869 -0.065083 -0.051083 -0.003765 0.054848 9.635059 13.307513 -3.402796 1.594230 8.006556 -1.054779 7.591108 0.004921 198 C -3.749368 8.450244 23.923042 0.640010 20.958535 0.24036153E+03 0.49100224E+04 7.044514 5.499800 0.035521 2.084653 0.999814 21.253972 58.391667 0.635371 0.471911 -1.023602 -0.017975 0.015662 0.004583 0.024277 0.018478 0.012349 0.074403 -0.039030 0.048199 -0.061375 -0.030786 0.092161 8.176348 10.923910 -3.004586 1.166391 7.213888 -2.530170 6.391247 0.000894 199 C -0.598413 5.041834 24.156042 -0.327105 29.349195 0.49790862E+03 0.12176778E+05 8.421247 7.480279 -0.415745 1.840158 0.996318 31.893520 95.221011 0.594301 0.421422 -1.055173 0.081417 -0.058294 0.018192 0.101773 -0.030368 0.003236 -0.010852 -0.010244 -0.131537 -0.045503 -0.008322 0.053826 9.288012 7.450264 -1.710412 -0.038150 13.643249 0.641451 6.770523 0.007777 200 C 0.423519 3.954865 24.393702 -0.299432 29.880461 0.43862500E+03 0.10363693E+05 8.444393 6.929401 -0.160752 1.941918 0.996922 30.046416 87.383735 0.631474 0.410515 -1.065045 -0.074405 0.069266 -0.025296 0.104756 -0.039727 0.005075 -0.034302 0.027877 -0.073364 -0.054846 -0.006744 0.061590 9.806634 6.571138 -0.536999 0.070951 15.146737 2.163881 7.702027 0.006144 201 C -0.001715 2.620407 23.820522 0.647211 20.896058 0.23806536E+03 0.48582799E+04 7.068915 5.502659 0.003829 2.077593 0.999718 21.224252 58.549014 0.629273 0.476958 -1.019450 -0.006420 -0.025042 0.010156 0.027776 0.002634 -0.074172 -0.024967 0.059941 0.045539 -0.065710 -0.030110 0.095820 8.210653 5.476817 0.007125 1.757666 12.533860 2.109677 6.621282 0.001030 202 C 1.393439 7.040550 24.132742 -0.323208 29.545323 0.49806007E+03 0.12170550E+05 8.455713 7.478633 -0.413290 1.843174 0.996068 31.718166 94.383528 0.595228 0.421108 -1.056311 0.013133 0.097062 0.026628 0.101501 0.020915 0.009935 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-0.304592 27.865690 0.49197582E+03 0.11949400E+05 8.054347 7.406638 -0.304405 1.900650 0.995316 30.691121 90.171395 0.603079 0.418148 -1.061328 -0.063810 0.048841 0.062824 0.102000 -0.022454 -0.016643 0.024086 -0.014522 -0.109925 -0.046358 -0.005268 0.051626 8.559386 6.966857 -1.465189 -0.386202 10.917309 0.241886 7.793993 0.006567 209 C -0.911622 2.764940 13.082018 -0.307034 30.007463 0.46255656E+03 0.11093068E+05 8.477637 7.145938 -0.236755 1.911435 0.996450 30.755838 90.589468 0.616928 0.413985 -1.061100 0.062983 -0.057431 -0.062705 0.105816 -0.024026 -0.019459 0.066975 0.026874 -0.046141 -0.077761 0.003321 0.074440 9.540636 6.801686 -0.816744 -0.777764 13.117059 -1.975233 8.703162 0.010142 210 C -0.871042 4.130086 12.383018 0.641683 20.909668 0.24404515E+03 0.49964077E+04 7.026838 5.549054 0.076149 2.100732 0.999760 21.124525 57.803503 0.632294 0.473150 -1.024539 0.011219 0.028526 0.008944 0.031931 -0.041030 -0.063136 0.046210 0.050855 0.011612 -0.060975 -0.044840 0.105815 8.008733 5.333749 0.928788 1.294950 11.660879 -2.608011 7.031572 -0.001945 211 C 4.189461 9.178850 12.378358 -0.308183 28.198298 0.48860958E+03 0.11860348E+05 8.129278 7.380554 -0.326897 1.890421 0.995915 30.862789 90.974763 0.603564 0.418068 -1.060209 -0.003376 -0.085003 0.059901 0.104043 0.013395 -0.014854 -0.019276 -0.049070 -0.105484 -0.043560 -0.007846 0.051406 8.726391 8.857480 2.752756 0.021332 9.619127 -0.350393 7.702567 0.007279 212 C 3.808238 7.861222 13.030758 -0.300231 29.237462 0.43584940E+03 0.10301637E+05 8.324963 6.926666 -0.210051 1.926881 0.996848 30.166428 88.302490 0.627759 0.412803 -1.061517 0.012526 0.091188 -0.056054 0.107769 -0.003537 -0.046362 -0.038251 -0.061929 -0.043602 -0.073342 0.010062 0.063280 9.434098 10.883247 3.445958 1.921685 9.303429 0.286355 8.115617 0.006333 213 C 2.562259 7.255370 12.466898 0.658467 20.287639 0.23258582E+03 0.47121827E+04 6.925197 5.433508 0.056024 2.100446 0.999820 20.822265 56.966418 0.635124 0.476002 -1.021417 -0.026672 -0.003497 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-0.010057 0.062188 9.769172 6.452793 -0.472409 0.115486 15.052966 2.178712 7.801758 0.005954 222 C 0.233764 2.729302 8.254258 0.645756 21.057275 0.24060210E+03 0.49214901E+04 7.096366 5.528896 -0.004439 2.074482 0.999692 21.260918 58.656690 0.628493 0.476441 -1.020055 -0.007053 -0.026544 0.007265 0.028410 0.006584 -0.075529 -0.022314 0.073878 0.005569 -0.065494 -0.033555 0.099049 8.244469 5.223852 -0.021961 1.735267 12.466076 2.105179 7.043478 0.000455 223 C 1.345429 0.776124 20.140520 -0.313129 27.945615 0.49009294E+03 0.11899620E+05 8.066895 7.383223 -0.298470 1.899051 0.995922 30.870190 90.865471 0.604793 0.417104 -1.061334 0.002892 0.088263 0.053390 0.103195 0.013456 0.011000 0.022579 -0.043603 -0.111923 -0.044696 -0.006510 0.051206 8.600619 8.500279 2.554971 -0.178942 9.757147 0.181418 7.544431 0.006952 224 C 1.675785 2.142260 20.750980 -0.302277 29.508759 0.45058337E+03 0.10732002E+05 8.366958 7.038114 -0.194962 1.927094 0.996832 30.453545 89.301803 0.623780 0.412258 -1.062538 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0.11109386E+05 8.491291 7.157571 -0.243542 1.909373 0.996408 30.766608 90.670670 0.615360 0.414882 -1.060411 0.081938 0.026094 -0.061849 0.105925 0.024078 -0.067945 0.016776 0.027876 -0.045129 -0.078130 0.003519 0.074611 9.556763 12.275180 -2.333361 1.325645 7.682724 -1.665738 8.712385 0.010148 228 C 7.418719 1.310699 20.149840 0.644650 20.870904 0.24349648E+03 0.49826751E+04 7.020515 5.544355 0.070703 2.099428 0.999757 21.098905 57.730460 0.632260 0.473414 -1.024334 -0.019011 0.023181 0.008092 0.031053 0.042288 -0.070527 -0.030573 0.045600 0.014080 -0.060186 -0.044181 0.104368 8.001111 9.265910 -3.199693 2.901863 7.712945 -0.180289 7.024478 -0.001945 229 C 5.576613 8.217605 20.145180 -0.307250 28.175216 0.48811977E+03 0.11847042E+05 8.128532 7.379707 -0.334755 1.888175 0.995884 30.859375 90.998232 0.603170 0.418392 -1.059865 0.072163 -0.045069 0.059323 0.103721 -0.027896 0.009258 -0.022531 0.001262 -0.106783 -0.043926 -0.007619 0.051544 8.725541 7.044121 -1.705661 0.313677 11.427023 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16.365920 -0.322163 29.483861 0.49677020E+03 0.12131071E+05 8.439698 7.465094 -0.417035 1.842191 0.996151 31.690084 94.266695 0.596233 0.420675 -1.056591 0.090862 0.036647 0.026365 0.101460 0.009313 0.015975 -0.002433 0.062145 -0.129625 -0.046221 -0.010226 0.056447 9.354779 13.724787 -2.100781 -0.598980 7.616379 0.353239 6.723172 0.008197 239 C 8.267471 2.582789 16.673480 -0.301660 29.931584 0.44015084E+03 0.10389946E+05 8.429832 6.928294 -0.080940 1.968872 0.997160 29.840822 86.233316 0.634471 0.408961 -1.067988 -0.096829 -0.022235 -0.029113 0.103527 0.027435 0.032360 -0.010722 0.059205 -0.079059 -0.052004 -0.009827 0.061831 9.794757 13.357514 -3.503202 -1.835964 8.209244 1.195713 7.817512 0.005959 240 C 9.184237 1.567097 16.021080 0.647042 21.025960 0.24015144E+03 0.49098571E+04 7.089115 5.523484 -0.002777 2.075563 0.999698 21.239190 58.577938 0.628854 0.476401 -1.020100 0.018973 -0.018610 0.007581 0.027637 0.029037 -0.018323 -0.076483 -0.048784 0.006201 -0.065353 -0.033832 0.099185 8.235845 10.664709 -3.120375 -0.953903 7.006408 2.551514 7.036417 0.000458 241 C 5.714928 8.346299 4.607342 -0.312575 27.994407 0.49115469E+03 0.11933363E+05 8.090260 7.404555 -0.308345 1.896021 0.995728 30.893957 91.003408 0.602214 0.418611 -1.060243 0.074356 -0.047096 0.053512 0.103006 -0.024917 0.013939 -0.021081 -0.000545 -0.112710 -0.045109 -0.005590 0.050700 8.627193 7.243571 -1.835791 0.249247 11.077306 0.069996 7.560702 0.006951 242 C 6.732859 7.377134 5.217802 -0.301888 29.500989 0.45042022E+03 0.10727174E+05 8.365781 7.036653 -0.197262 1.926453 0.996770 30.446120 89.276900 0.623868 0.412236 -1.062549 -0.074582 0.055714 -0.050245 0.105788 -0.028750 0.015075 -0.058709 0.038184 -0.060757 -0.074291 0.004999 0.069292 9.420112 6.867311 -1.058327 0.686737 12.952011 2.109660 8.441014 0.008855 243 C 6.703710 6.035747 4.500162 0.651958 20.465353 0.23776256E+03 0.48412425E+04 6.947233 5.491386 0.028961 2.089008 0.999788 20.977956 57.443004 0.632471 0.475611 -1.022134 -0.014510 -0.029914 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7.564464 1.408704 4.700542 0.657563 20.278421 0.23245442E+03 0.47085189E+04 6.920736 5.430288 0.064902 2.103378 0.999832 20.817659 56.934472 0.635653 0.475707 -1.021648 -0.015339 0.021901 0.010739 0.028814 0.012485 -0.074045 -0.009468 0.040535 0.156146 -0.058597 -0.045505 0.104102 7.942769 10.223955 -2.701227 3.067427 7.967084 -0.811085 5.637269 -0.000297 250 C 7.064358 2.126420 0.944582 -0.320913 28.929945 0.48489969E+03 0.11772820E+05 8.323542 7.368994 -0.400883 1.848640 0.996194 31.515362 93.553891 0.600733 0.419948 -1.056778 0.090512 0.042397 0.023785 0.102741 0.011788 0.015276 -0.008569 0.057962 -0.113585 -0.043842 -0.008398 0.052240 9.204994 13.588533 -2.004699 -0.399149 7.427323 0.268359 6.599127 0.007518 251 C 8.503521 2.439246 1.228842 -0.298037 29.401696 0.42775487E+03 0.10026095E+05 8.303342 6.808028 -0.047151 1.982747 0.997154 29.571028 85.168810 0.643117 0.406330 -1.069647 -0.100176 -0.029335 -0.028731 0.108265 0.030383 0.029623 -0.012616 0.044878 -0.065088 -0.051084 -0.003769 0.054853 9.634978 13.307385 -3.402756 -1.594217 8.006496 1.054766 7.591053 0.004921 252 C 9.464868 1.449292 0.623042 0.640016 20.958634 0.24036310E+03 0.49100697E+04 7.044556 5.499836 0.035470 2.084632 0.999814 21.254174 58.392590 0.635365 0.471914 -1.023598 0.017972 -0.015657 0.004587 0.024273 0.018490 -0.012342 -0.074409 -0.039036 0.048211 -0.061383 -0.030788 0.092171 8.176388 10.923939 -3.004564 -1.166362 7.213922 2.530177 6.391304 0.000906 253 C 6.313913 4.857702 0.856042 -0.327111 29.349290 0.49791046E+03 0.12176823E+05 8.421231 7.480269 -0.415728 1.840162 0.996318 31.893538 95.220787 0.594304 0.421419 -1.055176 -0.081416 0.058299 0.018190 0.101775 -0.030366 -0.003240 0.010846 -0.010248 -0.131528 -0.045498 -0.008324 0.053822 9.287993 7.450246 -1.710391 0.038150 13.643205 -0.641486 6.770529 0.007776 254 C 5.291981 5.944671 1.093702 -0.299426 29.880187 0.43861960E+03 0.10363529E+05 8.444334 6.929356 -0.160723 1.941930 0.996922 30.046167 87.382724 0.631477 0.410515 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-0.742443 1.543338 0.967882 -0.516498 29.497512 0.46213945E+03 0.10689246E+05 7.515809 6.592385 0.476561 2.212191 0.997987 26.713599 68.710115 0.750911 0.352650 -1.144937 -0.011818 -0.004645 -0.002759 0.012994 -0.024187 0.000100 -0.009477 0.054873 -0.153174 -0.053019 -0.009191 0.062210 8.200365 12.569187 -1.658254 0.423009 5.697039 0.538283 6.334868 0.090691 332 O 9.086502 0.566253 46.444822 -0.511561 27.041531 0.43831553E+03 0.99843246E+04 7.002992 6.402254 0.888640 2.352280 0.997806 26.349051 66.804626 0.766768 0.350679 -1.148909 -0.019566 -0.011983 0.022770 0.032325 0.025086 0.010062 0.001058 -0.107717 0.112112 -0.078892 0.036000 0.042892 7.325796 6.404373 -0.472697 -0.124120 7.803043 3.031685 7.769972 0.052775 333 O 5.050216 8.289871 0.930602 -0.513281 29.614094 0.46084164E+03 0.10645934E+05 7.525709 6.571347 0.514209 2.225745 0.997927 26.619484 68.303652 0.754546 0.351389 -1.146587 0.011300 -0.012548 -0.006636 0.018144 -0.011016 0.010705 0.008427 -0.066384 -0.147625 -0.052931 -0.007053 0.059984 8.239053 5.788965 -2.047107 -0.721153 12.580897 0.371178 6.347298 0.102365 334 O 6.611690 7.389014 46.291042 -0.511634 27.530656 0.43903464E+03 0.10003165E+05 7.095561 6.412280 0.920516 2.366774 0.997477 26.242423 66.506845 0.765438 0.351202 -1.148669 0.017991 -0.012707 0.018322 0.028650 0.032933 0.001370 0.004437 0.116006 0.140537 -0.090236 0.042048 0.048188 7.473330 7.028035 0.830369 -2.758339 7.048645 -1.753341 8.343310 0.047260 335 O 1.878685 0.123744 0.916622 -0.503160 30.055286 0.46668565E+03 0.10825650E+05 7.637758 6.645722 0.423003 2.199833 0.997747 26.565711 68.527797 0.744021 0.354888 -1.142621 0.007573 0.012499 -0.010911 0.018238 0.026226 -0.015255 0.004476 0.020339 -0.183891 -0.064384 0.004751 0.059633 8.382040 9.615248 4.054875 -0.042051 9.049202 -0.790335 6.481670 0.101232 336 O 2.019858 1.859133 46.174542 -0.515070 27.731193 0.44576086E+03 0.10188560E+05 7.114580 6.451500 0.949200 2.372620 0.997563 26.357858 66.764999 0.765322 0.350147 -1.150271 0.003311 0.020730 0.012706 0.024538 -0.070457 -0.005685 -0.004593 -0.005370 0.153713 -0.096486 0.044830 0.051656 7.484719 7.337057 -0.236216 2.732993 6.253925 -1.483854 8.863173 0.052442 337 O 7.320412 2.278873 35.939318 -0.503406 29.817423 0.45724495E+03 0.10548550E+05 7.572783 6.560440 0.446534 2.205675 0.997724 26.580139 68.291232 0.752166 0.352979 -1.144602 -0.001983 -0.026788 0.007274 0.027829 -0.037251 -0.009247 0.004176 -0.016694 -0.179819 -0.060975 -0.007805 0.068780 8.252956 8.393824 -4.095286 0.642290 10.887644 0.336383 5.477399 0.113134 338 O 6.962622 0.512796 34.685778 -0.502151 23.751795 0.37268304E+03 0.81609599E+04 6.364968 5.850025 1.026646 2.394934 0.999013 25.945856 64.731779 0.812264 0.344356 -1.152869 0.004327 -0.001494 0.003092 0.005524 0.054181 -0.030225 0.010840 0.090200 0.200414 -0.106912 0.025613 0.081299 6.578818 6.805192 0.378134 2.339042 5.157110 0.729391 7.774151 0.062111 339 O 5.757795 4.902250 36.135038 -0.476350 28.227318 0.42781563E+03 0.97068635E+04 7.294919 6.339172 0.516715 2.237636 0.997842 26.065305 66.414745 0.766380 0.352241 -1.145197 0.018391 0.011813 0.003784 0.022183 0.024838 0.004309 -0.006700 -0.053410 -0.158677 -0.054027 -0.009078 0.063104 7.932805 6.406439 3.031753 -0.633892 11.902018 0.279941 5.489958 0.117548 340 O 7.326128 5.529881 34.723058 -0.509913 24.314682 0.38573856E+03 0.85167350E+04 6.459765 5.945793 1.014460 2.382553 0.999098 26.271884 65.736674 0.807176 0.343683 -1.153857 0.004700 0.014326 0.005291 0.015979 -0.064983 -0.002019 -0.025237 0.057277 0.194015 -0.106261 0.034364 0.071897 6.677270 5.703095 -0.744939 -1.740333 6.136103 1.675017 8.192612 0.069839 341 O 4.268335 2.057124 35.962618 -0.496322 28.196754 0.44376562E+03 0.10164038E+05 7.285174 6.465253 0.482323 2.223060 0.997623 26.333042 67.472546 0.757085 0.353223 -1.144095 -0.017722 0.023583 0.015417 0.033285 0.007397 -0.003977 0.010101 0.089969 -0.124086 -0.046460 -0.019903 0.066363 7.806969 12.500931 -0.071179 -0.638518 5.702398 -0.779453 5.217579 0.105794 342 O 3.132094 3.696487 35.123818 -0.528409 24.851006 0.39226016E+03 0.86943354E+04 6.547750 5.977479 0.953917 2.355966 0.999250 26.519121 66.414874 0.809004 0.341581 -1.155996 -0.003397 0.006426 0.016132 0.017694 0.028849 0.029370 0.004902 -0.133365 0.179956 -0.107279 0.038389 0.068890 6.848618 5.674371 1.127143 -0.909140 8.560601 -2.232554 6.310884 0.052108 343 O -4.007709 9.770842 32.034238 -0.516537 29.493902 0.46207950E+03 0.10687380E+05 7.514720 6.591536 0.479513 2.213038 0.998060 26.714580 68.708317 0.751041 0.352605 -1.144988 0.001954 0.012320 -0.003661 0.013000 0.035266 -0.009158 0.003788 0.014907 -0.151161 -0.052409 -0.009031 0.061440 8.199097 8.850432 3.804316 0.254137 9.413717 -0.635559 6.333144 0.090678 344 O 1.662639 1.747268 30.911178 -0.511452 27.053639 0.43857637E+03 0.99920070E+04 7.005924 6.405112 0.884816 2.351303 0.997828 26.352340 66.824355 0.766406 0.350784 -1.148794 -0.001219 0.022980 0.022947 0.032498 -0.058716 -0.004335 -0.008942 0.010282 0.113392 -0.078619 0.036381 0.042237 7.328570 7.866133 -0.369133 2.687969 6.347764 -1.408699 7.771812 0.052695 345 O 10.369632 1.380985 31.996958 -0.513088 29.637973 0.46137450E+03 0.10661697E+05 7.530675 6.576189 0.502892 2.222210 0.997948 26.628184 68.344880 0.754062 0.351501 -1.146456 -0.017182 -0.003800 -0.006014 0.018596 -0.023203 0.001655 -0.013544 0.053804 -0.150917 -0.054014 -0.007025 0.061039 8.243890 12.661777 -1.919276 0.681889 5.718239 0.439697 6.351655 0.102425 346 O 8.808729 0.479138 30.757398 -0.512330 27.525217 0.43893659E+03 0.10000019E+05 7.093381 6.410362 0.921733 2.367135 0.997418 26.244940 66.502512 0.765795 0.351071 -1.148818 -0.020914 -0.009393 0.018141 0.029236 0.033277 0.002734 -0.002939 -0.115879 0.140674 -0.090346 0.042379 0.047967 7.470868 6.321943 -0.422535 -0.137890 7.750153 3.264636 8.340508 0.047241 347 O 4.883323 8.210675 31.982978 -0.502578 30.015035 0.46589919E+03 0.10802506E+05 7.629597 6.639072 0.428101 2.201483 0.997703 26.551026 68.467249 0.744594 0.354776 -1.142747 0.007075 -0.014064 -0.010520 0.018935 -0.004483 0.011499 0.011043 -0.056693 -0.184729 -0.064676 0.004333 0.060343 8.372510 5.673170 -1.779791 -0.662528 12.969357 0.432650 6.475004 0.101218 348 O 6.315627 7.220722 30.640898 -0.514968 27.769107 0.44655132E+03 0.10211665E+05 7.122572 6.458565 0.939308 2.369349 0.997547 26.372334 66.829186 0.764626 0.350293 -1.150093 0.016393 -0.013260 0.012492 0.024508 0.033216 -0.001296 0.007280 0.124882 0.153958 -0.096754 0.045029 0.051725 7.493330 6.736646 0.588106 -2.654779 6.870038 -1.628099 8.873306 0.052434 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 47.156785 The total net atomic charge of the unit cell is 0.000008 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= 200808 The rms potential error without charges in kcal/mol is= 3.11244 The rms potential error with partial charges in kcal/mol is= 0.69283 The RRMSE value at monopole order= 0.22260 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.68514 The RRMSE value at monopole order with cloud penetration is= 0.22013 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.33789 The RRMSE value at dipole order= 0.10856 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.33177 The RRMSE value at dipole order with cloud penetration= 0.10659 ****************************************************** 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.