100 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.577300 0.000000 0.000000 }, { -0.642960 12.122661 0.000000 }, { 0.000000 0.000000 16.728100 }] Yb 4.086573 0.834403 15.088244 1.296844 Yb -0.119403 5.226928 6.724194 1.296843 Yb 3.847767 11.288258 1.639856 1.296845 Yb 8.053743 6.895733 10.003906 1.296845 H 6.763196 9.832690 13.268729 0.120949 H 5.853454 8.630122 13.695295 0.118666 H 6.127663 9.152609 15.941879 0.096005 H 7.464615 10.968584 16.632750 0.111106 H 7.802270 11.329839 15.143949 0.123190 H 0.176084 8.970769 16.493907 0.097817 H 1.262169 8.401004 14.501590 0.117215 H 0.720956 9.694492 13.797337 0.129295 H 7.681824 7.503927 14.603631 0.096029 H 5.138314 8.351301 4.904679 0.120949 H 6.048056 9.553869 5.331245 0.118666 H 5.773846 9.031382 7.577829 0.096005 H 4.436895 7.215408 8.268700 0.111106 H 4.099240 6.854153 6.779899 0.123190 H 3.148126 9.213222 8.129857 0.097817 H 2.062041 9.782987 6.137540 0.117215 H 2.603254 8.489499 5.433287 0.129295 H 4.219686 10.680064 6.239581 0.096029 H 1.171144 2.289971 3.459371 0.120949 H 2.080886 3.492539 3.032805 0.118666 H 1.806677 2.970052 0.786221 0.096005 H 0.469725 1.154077 0.095350 0.111106 H 0.132070 0.792822 1.584151 0.123190 H 7.758256 3.151892 0.234193 0.097817 H 6.672171 3.721657 2.226510 0.117215 H 7.213384 2.428169 2.930763 0.129295 H 0.252516 4.618734 2.124469 0.096029 H 2.796026 3.771360 11.823421 0.120949 H 1.886284 2.568792 11.396855 0.118666 H 2.160493 3.091279 9.150271 0.096005 H 3.497445 4.907253 8.459400 0.111106 H 3.835100 5.268508 9.948201 0.123190 H 4.786214 2.909439 8.598243 0.097817 H 5.872299 2.339674 10.590560 0.117215 H 5.331086 3.633162 11.294813 0.129295 H 3.714654 1.442597 10.488519 0.096028 C 6.632009 9.152609 13.946217 -0.228627 C 6.368104 9.826629 15.279447 -0.091556 C 7.628517 10.595206 15.752852 -0.226786 C 0.302276 9.664185 15.809727 -0.082868 C 0.507684 9.009562 14.449733 -0.224282 C 7.855578 8.238560 13.981346 -0.087758 C 5.252890 10.848569 15.184096 0.625763 C 1.502650 10.529743 16.171054 0.629993 C 8.019796 7.665159 12.581204 0.584828 C 5.269501 9.031382 5.582167 -0.228628 C 5.533406 8.357362 6.915397 -0.091555 C 4.272993 7.588786 7.388802 -0.226788 C 3.021934 8.519806 7.445677 -0.082866 C 2.816526 9.174430 6.085683 -0.224283 C 4.045932 9.945431 5.617296 -0.087757 C 6.648620 7.335422 6.820046 0.625762 C 1.821560 7.654248 7.807004 0.629991 C 3.881714 10.518833 4.217154 0.584827 C 1.302331 2.970052 2.781883 -0.228627 C 1.566236 2.296032 1.448653 -0.091556 C 0.305823 1.527455 0.975248 -0.226787 C 7.632064 2.458476 0.918373 -0.082868 C 7.426656 3.113099 2.278367 -0.224282 C 0.078762 3.884101 2.746754 -0.087758 C 2.681450 1.274092 1.544004 0.625763 C 6.431690 1.592918 0.557046 0.629992 C -0.085456 4.457502 4.146896 0.584828 C 2.664839 3.091279 11.145933 -0.228627 C 2.400934 3.765299 9.812703 -0.091556 C 3.661347 4.533875 9.339298 -0.226787 C 4.912406 3.602855 9.282423 -0.082867 C 5.117814 2.948231 10.642417 -0.224282 C 3.888408 2.177230 11.110804 -0.087756 C 1.285720 4.787239 9.908054 0.625763 C 6.112780 4.468413 8.921096 0.629992 C 4.052626 1.603828 12.510946 0.584826 O 5.066288 11.504405 14.156991 -0.505634 O 4.513040 11.067989 16.209529 -0.648417 O 1.851491 11.391665 15.322940 -0.535800 O 2.049898 10.351540 0.573774 -0.511327 O 7.338366 6.669888 12.246642 -0.487238 O 0.190324 8.249471 11.744799 -0.517411 O 6.835222 6.679586 5.792941 -0.505632 O 7.388470 7.116002 7.845479 -0.648416 O 1.472719 6.792327 6.958890 -0.535799 O 1.274312 7.832451 8.937824 -0.511328 O 4.563144 11.514103 3.882592 -0.487235 O 3.133886 9.934521 3.380749 -0.517411 O 2.868052 0.618256 2.571109 -0.505633 O 3.421300 1.054672 0.518571 -0.648417 O 6.082849 0.730996 1.405160 -0.535799 O 5.884442 1.771121 16.154326 -0.511327 O 0.595974 5.452773 4.481458 -0.487234 O 7.744016 3.873190 4.983301 -0.517411 O 1.099118 5.443075 10.935159 -0.505632 O 0.545870 5.006659 8.882621 -0.648416 O 6.461621 5.330334 9.769210 -0.535800 O 6.660028 4.290210 7.790276 -0.511326 O 3.371196 0.608558 12.845508 -0.487235 O 4.800454 2.188140 13.347351 -0.517409 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 Yb 4.086573 0.834403 15.088244 1.296844 169.518616 0.41638595E+04 0.15588760E+06 22.239062 19.145444 0.139671 1.802062 0.999554 80.084519 209.854557 0.495592 0.330116 -1.245920 -0.028901 0.027811 0.014076 0.042507 -0.106215 0.027075 0.037428 -0.034653 -0.401512 -0.152254 -0.022686 0.174940 25.719744 23.195697 0.842207 -0.924962 19.731368 -5.534945 34.232168 0.029762 2 Yb -0.119403 5.226928 6.724194 1.296843 169.519149 0.41638750E+04 0.15588833E+06 22.239109 19.145480 0.139681 1.802064 0.999554 80.084645 209.855021 0.495592 0.330116 -1.245920 0.028902 -0.027811 0.014078 0.042508 -0.106216 -0.027076 -0.037428 -0.034654 -0.401522 -0.152257 -0.022686 0.174943 25.719804 23.195750 0.842205 0.924965 19.731413 5.534970 34.232250 0.029763 3 Yb 3.847767 11.288258 1.639856 1.296845 169.518720 0.41638624E+04 0.15588774E+06 22.239070 19.145449 0.139675 1.802063 0.999554 80.084549 209.854649 0.495592 0.330116 -1.245920 0.028901 -0.027812 -0.014076 0.042507 -0.106215 0.027075 0.037428 -0.034653 -0.401515 -0.152255 -0.022686 0.174941 25.719754 23.195702 0.842207 -0.924967 19.731377 -5.534953 34.232184 0.029765 4 Yb 8.053743 6.895733 10.003906 1.296845 169.519009 0.41638702E+04 0.15588810E+06 22.239094 19.145466 0.139683 1.802065 0.999554 80.084616 209.854886 0.495592 0.330116 -1.245920 -0.028901 0.027813 -0.014077 0.042509 -0.106216 -0.027075 -0.037427 -0.034653 -0.401522 -0.152257 -0.022686 0.174943 25.719788 23.195733 0.842206 0.924962 19.731396 5.534965 34.232235 0.029767 5 H 6.763196 9.832690 13.268729 0.120949 1.200182 0.10156479E+02 0.10465224E+03 1.800028 1.809848 -0.991321 2.406333 0.996678 3.509268 9.700960 0.491506 1.209407 -0.727169 0.008449 0.022600 -0.016845 0.029426 0.005803 -0.000276 -0.005565 -0.002693 0.014758 -0.009255 0.000107 0.009149 1.782099 1.589522 -0.041972 -0.083567 1.868347 -0.187896 1.888429 0.000224 6 H 5.853454 8.630122 13.695295 0.118666 1.099537 0.84069359E+01 0.81850099E+02 1.636825 1.597604 -0.695194 2.541366 0.999552 3.219454 8.388495 0.552577 1.138496 -0.745235 -0.024642 -0.017301 -0.003866 0.030356 0.005080 -0.000056 0.000409 0.010225 -0.014212 -0.005191 -0.004385 0.009576 1.647724 1.873971 0.292240 0.155207 1.630297 0.222622 1.438905 0.001949 7 H 6.127663 9.152609 15.941879 0.096005 1.164034 0.94439731E+01 0.94394227E+02 1.683415 1.679174 -0.704759 2.526731 0.999349 3.329805 8.710439 0.547328 1.119613 -0.750463 -0.005963 -0.027538 0.020406 0.034790 0.005810 -0.000739 -0.001510 -0.003507 0.004310 -0.006799 0.000843 0.005956 1.679917 1.591119 0.080903 -0.162562 1.743450 -0.221781 1.705181 0.000479 8 H 7.464615 10.968584 16.632750 0.111106 1.102597 0.86265296E+01 0.86218610E+02 1.763478 1.714969 -0.858485 2.460356 0.997559 3.569074 10.050506 0.479329 1.278520 -0.709767 -0.005675 0.006996 0.028355 0.029752 -0.001522 0.000057 0.000383 0.001497 0.029414 -0.006606 -0.003208 0.009814 1.791272 1.584545 -0.075241 -0.121795 1.693925 0.462542 2.095347 0.000728 9 H 7.802270 11.329839 15.143949 0.123190 1.128736 0.96411141E+01 0.99027799E+02 1.797053 1.820636 -0.966214 2.421356 0.996970 3.567724 10.168981 0.462515 1.289289 -0.708619 0.004217 0.019146 -0.024969 0.031746 -0.001062 -0.001570 -0.006862 -0.013115 0.008694 -0.008633 -0.002323 0.010956 1.781386 1.710191 0.091999 -0.045949 1.917884 -0.166012 1.716084 0.000127 10 H 0.176084 8.970769 16.493907 0.097817 1.192843 0.96514787E+01 0.97214386E+02 1.725092 1.708397 -0.735021 2.515351 0.999188 3.383496 8.951201 0.536234 1.134005 -0.746374 -0.006143 -0.028952 0.023924 0.038057 -0.003442 -0.003076 -0.004412 -0.007783 0.007709 -0.008408 0.001400 0.007008 1.728133 1.530956 0.065085 0.010914 1.828329 -0.292902 1.825113 0.000455 11 H 1.262169 8.401004 14.501590 0.117215 1.056085 0.79777017E+01 0.76455954E+02 1.580728 1.547074 -0.593874 2.589472 0.999946 3.115196 7.983269 0.568063 1.125060 -0.749446 0.020942 -0.019557 0.001516 0.028694 -0.004513 0.002829 0.001408 0.000256 -0.012822 -0.006509 -0.000252 0.006761 1.587177 1.789871 -0.339353 0.045431 1.628117 0.058174 1.343544 0.000508 12 H 0.720956 9.694492 13.797337 0.129295 1.093894 0.89903246E+01 0.90796928E+02 1.753259 1.750606 -1.076653 2.372074 0.996028 3.573514 10.119144 0.474436 1.278300 -0.709722 0.003177 0.023305 -0.020513 0.031209 0.000422 -0.002863 -0.009411 -0.000407 -0.005584 -0.010231 0.000525 0.009706 1.748781 1.588781 0.185717 -0.074868 1.838698 -0.142232 1.818862 0.000580 13 H 7.681824 7.503927 14.603631 0.096029 1.193377 0.96131617E+01 0.96700364E+02 1.723851 1.702364 -0.691718 2.532674 0.999404 3.383221 8.934943 0.538610 1.130498 -0.747198 -0.006463 -0.023484 0.025226 0.035066 -0.000467 0.000656 -0.005088 -0.000083 -0.010357 -0.006573 0.001533 0.005040 1.731762 1.477243 0.070751 -0.046923 1.969676 -0.225305 1.748365 0.000721 14 H 5.138314 8.351301 4.904679 0.120949 1.200183 0.10156490E+02 0.10465239E+03 1.800029 1.809849 -0.991321 2.406333 0.996678 3.509270 9.700969 0.491505 1.209407 -0.727169 -0.008449 -0.022600 -0.016845 0.029426 0.005803 0.000276 0.005565 -0.002693 0.014758 -0.009255 0.000107 0.009148 1.782100 1.589523 -0.041972 0.083567 1.868348 0.187896 1.888431 0.000223 15 H 6.048056 9.553869 5.331245 0.118666 1.099535 0.84069148E+01 0.81849830E+02 1.636822 1.597601 -0.695194 2.541367 0.999552 3.219451 8.388480 0.552578 1.138495 -0.745235 0.024642 0.017301 -0.003866 0.030356 0.005080 0.000056 -0.000409 0.010225 -0.014212 -0.005191 -0.004385 0.009576 1.647721 1.873967 0.292239 -0.155207 1.630294 -0.222622 1.438903 0.001948 16 H 5.773846 9.031382 7.577829 0.096005 1.164036 0.94439861E+01 0.94394387E+02 1.683416 1.679175 -0.704760 2.526730 0.999349 3.329807 8.710445 0.547328 1.119613 -0.750463 0.005963 0.027538 0.020406 0.034790 0.005810 0.000739 0.001510 -0.003507 0.004310 -0.006799 0.000843 0.005956 1.679918 1.591120 0.080903 0.162562 1.743451 0.221781 1.705182 0.000479 17 H 4.436895 7.215408 8.268700 0.111106 1.102597 0.86265273E+01 0.86218580E+02 1.763478 1.714968 -0.858485 2.460356 0.997559 3.569074 10.050505 0.479329 1.278520 -0.709767 0.005675 -0.006996 0.028355 0.029752 -0.001522 -0.000057 -0.000383 0.001497 0.029414 -0.006606 -0.003208 0.009814 1.791272 1.584545 -0.075241 0.121795 1.693924 -0.462541 2.095347 0.000728 18 H 4.099240 6.854153 6.779899 0.123190 1.128736 0.96411155E+01 0.99027817E+02 1.797052 1.820636 -0.966216 2.421355 0.996970 3.567725 10.168984 0.462515 1.289289 -0.708619 -0.004217 -0.019146 -0.024969 0.031746 -0.001062 0.001570 0.006862 -0.013115 0.008694 -0.008633 -0.002323 0.010956 1.781386 1.710191 0.091999 0.045949 1.917883 0.166012 1.716084 0.000127 19 H 3.148126 9.213222 8.129857 0.097817 1.192844 0.96514995E+01 0.97214657E+02 1.725094 1.708400 -0.735023 2.515350 0.999188 3.383498 8.951212 0.536233 1.134006 -0.746373 0.006144 0.028952 0.023924 0.038057 -0.003442 0.003077 0.004412 -0.007783 0.007709 -0.008408 0.001400 0.007008 1.728136 1.530959 0.065085 -0.010914 1.828332 0.292903 1.825116 0.000455 20 H 2.062041 9.782987 6.137540 0.117215 1.056084 0.79776953E+01 0.76455872E+02 1.580727 1.547073 -0.593875 2.589471 0.999946 3.115196 7.983266 0.568064 1.125059 -0.749446 -0.020942 0.019557 0.001516 0.028694 -0.004513 -0.002829 -0.001408 0.000256 -0.012822 -0.006509 -0.000252 0.006761 1.587176 1.789870 -0.339352 -0.045431 1.628116 -0.058174 1.343543 0.000508 21 H 2.603254 8.489499 5.433287 0.129295 1.093892 0.89903147E+01 0.90796822E+02 1.753260 1.750607 -1.076649 2.372076 0.996028 3.573512 10.119145 0.474435 1.278302 -0.709721 -0.003177 -0.023305 -0.020513 0.031209 0.000422 0.002863 0.009410 -0.000407 -0.005583 -0.010231 0.000525 0.009706 1.748781 1.588782 0.185717 0.074868 1.838699 0.142232 1.818863 0.000581 22 H 4.219686 10.680064 6.239581 0.096029 1.193376 0.96131405E+01 0.96700071E+02 1.723846 1.702360 -0.691715 2.532676 0.999404 3.383219 8.934926 0.538612 1.130496 -0.747198 0.006463 0.023484 0.025226 0.035066 -0.000467 -0.000656 0.005088 -0.000083 -0.010357 -0.006573 0.001533 0.005040 1.731757 1.477240 0.070751 0.046923 1.969672 0.225304 1.748361 0.000720 23 H 1.171144 2.289971 3.459371 0.120949 1.200183 0.10156489E+02 0.10465237E+03 1.800029 1.809849 -0.991321 2.406333 0.996678 3.509270 9.700966 0.491506 1.209406 -0.727170 -0.008449 -0.022600 0.016845 0.029426 0.005803 -0.000276 -0.005565 -0.002693 0.014758 -0.009255 0.000107 0.009149 1.782100 1.589522 -0.041972 -0.083567 1.868348 -0.187896 1.888430 0.000223 24 H 2.080886 3.492539 3.032805 0.118666 1.099537 0.84069318E+01 0.81850050E+02 1.636824 1.597604 -0.695194 2.541366 0.999552 3.219453 8.388492 0.552577 1.138497 -0.745235 0.024642 0.017301 0.003866 0.030356 0.005080 -0.000056 0.000409 0.010225 -0.014212 -0.005191 -0.004385 0.009576 1.647724 1.873970 0.292240 0.155207 1.630297 0.222622 1.438905 0.001947 25 H 1.806677 2.970052 0.786221 0.096005 1.164035 0.94439786E+01 0.94394302E+02 1.683416 1.679175 -0.704759 2.526731 0.999349 3.329805 8.710442 0.547327 1.119614 -0.750463 0.005963 0.027538 -0.020406 0.034790 0.005810 -0.000739 -0.001510 -0.003507 0.004310 -0.006799 0.000843 0.005956 1.679918 1.591120 0.080903 -0.162562 1.743451 -0.221781 1.705182 0.000478 26 H 0.469725 1.154077 0.095350 0.111106 1.102597 0.86265289E+01 0.86218597E+02 1.763478 1.714968 -0.858485 2.460356 0.997559 3.569074 10.050504 0.479329 1.278519 -0.709767 0.005675 -0.006996 -0.028355 0.029752 -0.001522 0.000057 0.000383 0.001497 0.029414 -0.006606 -0.003208 0.009814 1.791272 1.584545 -0.075241 -0.121795 1.693924 0.462541 2.095347 0.000727 27 H 0.132070 0.792822 1.584151 0.123190 1.128736 0.96411170E+01 0.99027833E+02 1.797052 1.820636 -0.966215 2.421356 0.996970 3.567725 10.168983 0.462515 1.289289 -0.708619 -0.004217 -0.019146 0.024969 0.031746 -0.001062 -0.001570 -0.006862 -0.013115 0.008694 -0.008633 -0.002323 0.010956 1.781386 1.710191 0.091999 -0.045949 1.917884 -0.166012 1.716084 0.000127 28 H 7.758256 3.151892 0.234193 0.097817 1.192844 0.96514903E+01 0.97214535E+02 1.725093 1.708398 -0.735022 2.515351 0.999188 3.383498 8.951209 0.536234 1.134006 -0.746374 0.006143 0.028952 -0.023924 0.038057 -0.003442 -0.003076 -0.004412 -0.007783 0.007709 -0.008408 0.001400 0.007008 1.728134 1.530957 0.065085 0.010914 1.828330 -0.292902 1.825115 0.000455 29 H 6.672171 3.721657 2.226510 0.117215 1.056085 0.79777078E+01 0.76456029E+02 1.580729 1.547075 -0.593874 2.589472 0.999946 3.115197 7.983273 0.568063 1.125060 -0.749446 -0.020942 0.019557 -0.001516 0.028694 -0.004513 0.002829 0.001408 0.000256 -0.012822 -0.006509 -0.000252 0.006761 1.587178 1.789871 -0.339353 0.045431 1.628118 0.058174 1.343544 0.000507 30 H 7.213384 2.428169 2.930763 0.129295 1.093897 0.89903598E+01 0.90797377E+02 1.753263 1.750609 -1.076657 2.372072 0.996028 3.573520 10.119168 0.474435 1.278300 -0.709722 -0.003177 -0.023306 0.020512 0.031209 0.000422 -0.002863 -0.009411 -0.000407 -0.005584 -0.010231 0.000525 0.009706 1.748784 1.588784 0.185718 -0.074868 1.838702 -0.142232 1.818866 0.000581 31 H 0.252516 4.618734 2.124469 0.096029 1.193378 0.96131657E+01 0.96700408E+02 1.723850 1.702364 -0.691717 2.532675 0.999404 3.383222 8.934944 0.538610 1.130498 -0.747198 0.006463 0.023484 -0.025226 0.035066 -0.000467 0.000656 -0.005088 -0.000083 -0.010357 -0.006573 0.001533 0.005040 1.731761 1.477243 0.070751 -0.046923 1.969676 -0.225305 1.748365 0.000720 32 H 2.796026 3.771360 11.823421 0.120949 1.200184 0.10156499E+02 0.10465250E+03 1.800030 1.809850 -0.991322 2.406333 0.996678 3.509271 9.700972 0.491505 1.209407 -0.727169 0.008450 0.022600 0.016845 0.029426 0.005803 0.000276 0.005565 -0.002693 0.014758 -0.009255 0.000107 0.009149 1.782101 1.589523 -0.041972 0.083567 1.868349 0.187896 1.888431 0.000223 33 H 1.886284 2.568792 11.396855 0.118666 1.099534 0.84069075E+01 0.81849735E+02 1.636820 1.597600 -0.695193 2.541367 0.999552 3.219450 8.388474 0.552579 1.138495 -0.745236 -0.024642 -0.017302 0.003866 0.030356 0.005080 0.000056 -0.000409 0.010224 -0.014212 -0.005191 -0.004385 0.009576 1.647720 1.873965 0.292239 -0.155206 1.630293 -0.222622 1.438902 0.001947 34 H 2.160493 3.091279 9.150271 0.096005 1.164035 0.94439727E+01 0.94394213E+02 1.683415 1.679174 -0.704760 2.526730 0.999349 3.329805 8.710436 0.547328 1.119613 -0.750463 -0.005963 -0.027538 -0.020406 0.034790 0.005810 0.000739 0.001510 -0.003507 0.004310 -0.006799 0.000843 0.005956 1.679916 1.591119 0.080903 0.162562 1.743449 0.221781 1.705180 0.000478 35 H 3.497445 4.907253 8.459400 0.111106 1.102597 0.86265273E+01 0.86218581E+02 1.763478 1.714968 -0.858486 2.460356 0.997559 3.569074 10.050505 0.479329 1.278520 -0.709767 -0.005675 0.006996 -0.028355 0.029752 -0.001522 -0.000057 -0.000383 0.001497 0.029414 -0.006606 -0.003208 0.009814 1.791272 1.584545 -0.075241 0.121795 1.693924 -0.462541 2.095347 0.000727 36 H 3.835100 5.268508 9.948201 0.123190 1.128736 0.96411184E+01 0.99027861E+02 1.797053 1.820637 -0.966216 2.421355 0.996969 3.567725 10.168987 0.462515 1.289290 -0.708619 0.004217 0.019146 0.024969 0.031746 -0.001062 0.001570 0.006862 -0.013115 0.008694 -0.008633 -0.002323 0.010956 1.781387 1.710192 0.091999 0.045949 1.917884 0.166012 1.716084 0.000128 37 H 4.786214 2.909439 8.598243 0.097817 1.192844 0.96514969E+01 0.97214615E+02 1.725094 1.708399 -0.735023 2.515350 0.999188 3.383498 8.951209 0.536234 1.134006 -0.746374 -0.006144 -0.028952 -0.023924 0.038057 -0.003442 0.003077 0.004413 -0.007783 0.007709 -0.008408 0.001400 0.007008 1.728135 1.530958 0.065085 -0.010914 1.828331 0.292903 1.825115 0.000455 38 H 5.872299 2.339674 10.590560 0.117215 1.056083 0.79776856E+01 0.76455751E+02 1.580726 1.547072 -0.593874 2.589472 0.999946 3.115194 7.983258 0.568064 1.125059 -0.749446 0.020942 -0.019557 -0.001516 0.028694 -0.004513 -0.002829 -0.001408 0.000256 -0.012822 -0.006509 -0.000252 0.006761 1.587175 1.789868 -0.339352 -0.045431 1.628114 -0.058174 1.343542 0.000508 39 H 5.331086 3.633162 11.294813 0.129295 1.093891 0.89902956E+01 0.90796571E+02 1.753257 1.750604 -1.076646 2.372078 0.996028 3.573508 10.119127 0.474436 1.278301 -0.709722 0.003177 0.023305 0.020513 0.031209 0.000422 0.002863 0.009410 -0.000407 -0.005582 -0.010231 0.000525 0.009706 1.748779 1.588780 0.185717 0.074868 1.838697 0.142232 1.818860 0.000581 40 H 3.714654 1.442597 10.488519 0.096028 1.193375 0.96131348E+01 0.96699985E+02 1.723845 1.702359 -0.691712 2.532676 0.999404 3.383219 8.934920 0.538612 1.130494 -0.747199 -0.006463 -0.023484 -0.025226 0.035066 -0.000467 -0.000656 0.005088 -0.000083 -0.010357 -0.006573 0.001533 0.005040 1.731756 1.477238 0.070751 0.046923 1.969670 0.225304 1.748359 0.000720 41 C 6.632009 9.152609 13.946217 -0.228627 27.307345 0.42660182E+03 0.10037722E+05 8.042845 6.927520 -0.239777 1.909029 0.998104 30.029325 87.948466 0.617063 0.421856 -1.054874 0.055065 -0.005394 0.076914 0.094747 0.001211 0.003075 0.012417 0.031711 -0.023647 -0.022505 0.002129 0.020376 9.109851 9.053011 -2.447249 -1.428113 9.276939 3.484294 8.999603 0.003586 42 C 6.368104 9.826629 15.279447 -0.091556 29.346148 0.42308633E+03 0.98216368E+04 8.264769 6.768043 -0.164355 1.964386 0.998338 27.222217 76.291895 0.649864 0.406002 -1.077255 0.089865 -0.013697 -0.043529 0.100787 0.026574 0.002042 0.016282 0.021873 0.018564 -0.035671 0.004819 0.030852 9.753948 11.958636 -2.614931 -1.143267 9.172364 2.663555 8.130845 0.018016 43 C 7.628517 10.595206 15.752852 -0.226786 27.018318 0.44613477E+03 0.10611600E+05 7.953171 7.061278 -0.184226 1.929603 0.997118 30.132224 88.623153 0.614412 0.419114 -1.056981 -0.001595 -0.091683 -0.036274 0.098611 -0.011030 0.004882 0.013990 0.010200 0.015107 -0.022360 0.007820 0.014539 8.777479 12.072952 -0.502595 0.734091 7.529188 1.712730 6.730296 0.006950 44 C 0.302276 9.664185 15.809727 -0.082868 29.419178 0.43070335E+03 0.10040267E+05 8.260449 6.826775 -0.169399 1.961039 0.998466 27.304902 76.611280 0.647523 0.405774 -1.077717 -0.063843 -0.001273 -0.070706 0.095273 -0.024793 0.003415 0.004126 0.012147 0.025294 -0.030478 0.009166 0.021312 9.622849 11.442732 1.298694 1.984016 8.669442 2.492088 8.756372 0.056192 45 C 0.507684 9.009562 14.449733 -0.224282 27.547005 0.42946740E+03 0.10108290E+05 8.055317 6.933645 -0.192964 1.923801 0.998740 29.821327 86.964860 0.619918 0.419782 -1.057614 -0.079797 -0.003708 0.041488 0.090014 -0.008522 0.004346 0.019184 0.026407 -0.016340 -0.029222 0.010650 0.018572 9.085570 8.703951 1.372317 1.591668 8.787796 3.652547 9.764964 0.017667 46 C 7.855578 8.238560 13.981346 -0.087758 30.258777 0.42286457E+03 0.98199325E+04 8.454505 6.774170 -0.175752 1.960794 0.998299 27.275663 76.575514 0.648122 0.406951 -1.076108 0.000624 0.087319 0.033773 0.093625 -0.000619 0.005180 0.003218 0.014774 -0.094653 -0.032299 0.008644 0.023655 10.214116 8.728384 -0.318065 0.300721 10.322955 4.717166 11.591008 0.030087 47 C 5.252890 10.848569 15.184096 0.625763 21.670106 0.24097268E+03 0.49369371E+04 7.224391 5.527498 -0.091577 2.043996 0.999146 21.543881 59.720348 0.628776 0.475467 -1.019343 -0.042641 0.029721 0.007472 0.052511 0.090494 0.027410 0.048528 0.008810 -0.104015 -0.081537 -0.044263 0.125800 8.543321 10.603035 -4.308729 -1.990185 7.342552 0.388332 7.684376 0.000418 48 C 1.502650 10.529743 16.171054 0.629993 21.656913 0.24965434E+03 0.51577881E+04 7.227189 5.642687 -0.130265 2.029420 0.999094 21.649712 60.171044 0.619894 0.478260 -1.018340 0.043534 0.030119 0.006035 0.053280 -0.066043 -0.043450 0.052994 0.002804 -0.057833 -0.062334 -0.048986 0.111320 8.397599 10.122517 3.194230 2.913604 6.792157 0.204903 8.278122 0.011658 49 C 8.019796 7.665159 12.581204 0.584828 23.801853 0.25918610E+03 0.53774211E+04 7.619982 5.665751 -0.016487 2.058099 0.999401 21.825401 59.776680 0.635637 0.464445 -1.031111 0.018860 -0.019099 -0.028849 0.039404 -0.075516 0.034832 -0.027946 0.041818 -0.194606 -0.075605 -0.045881 0.121486 9.380912 5.815619 1.151385 -1.102873 9.197239 5.092586 13.129877 0.000693 50 C 5.269501 9.031382 5.582167 -0.228628 27.307347 0.42660193E+03 0.10037725E+05 8.042844 6.927520 -0.239776 1.909029 0.998104 30.029325 87.948455 0.617063 0.421856 -1.054874 -0.055065 0.005394 0.076914 0.094747 0.001212 -0.003075 -0.012417 0.031710 -0.023649 -0.022505 0.002129 0.020376 9.109849 9.053008 -2.447248 1.428112 9.276937 -3.484292 8.999602 0.003585 51 C 5.533406 8.357362 6.915397 -0.091555 29.346136 0.42308608E+03 0.98216303E+04 8.264769 6.768042 -0.164357 1.964385 0.998338 27.222218 76.291915 0.649864 0.406002 -1.077255 -0.089865 0.013697 -0.043529 0.100787 0.026574 -0.002042 -0.016282 0.021872 0.018565 -0.035671 0.004819 0.030852 9.753948 11.958641 -2.614932 1.143263 9.172361 -2.663552 8.130844 0.018016 52 C 4.272993 7.588786 7.388802 -0.226788 27.018332 0.44613491E+03 0.10611604E+05 7.953174 7.061280 -0.184226 1.929603 0.997118 30.132237 88.623206 0.614412 0.419114 -1.056981 0.001595 0.091682 -0.036274 0.098610 -0.011030 -0.004882 -0.013990 0.010200 0.015107 -0.022360 0.007820 0.014539 8.777484 12.072969 -0.502596 -0.734094 7.529187 -1.712728 6.730297 0.006950 53 C 3.021934 8.519806 7.445677 -0.082866 29.419138 0.43070258E+03 0.10040245E+05 8.260442 6.826769 -0.169399 1.961040 0.998466 27.304878 76.611202 0.647523 0.405774 -1.077717 0.063843 0.001272 -0.070705 0.095272 -0.024792 -0.003415 -0.004127 0.012147 0.025294 -0.030478 0.009167 0.021311 9.622841 11.442729 1.298693 -1.984013 8.669434 -2.492081 8.756359 0.056191 54 C 2.816526 9.174430 6.085683 -0.224283 27.547006 0.42946748E+03 0.10108292E+05 8.055318 6.933647 -0.192963 1.923802 0.998740 29.821324 86.964860 0.619918 0.419783 -1.057614 0.079797 0.003708 0.041488 0.090014 -0.008522 -0.004346 -0.019184 0.026407 -0.016338 -0.029222 0.010650 0.018571 9.085571 8.703957 1.372317 -1.591670 8.787797 -3.652547 9.764961 0.017667 55 C 4.045932 9.945431 5.617296 -0.087757 30.258718 0.42286364E+03 0.98199057E+04 8.454498 6.774166 -0.175750 1.960795 0.998299 27.275624 76.575384 0.648122 0.406951 -1.076108 -0.000624 -0.087318 0.033772 0.093624 -0.000618 -0.005180 -0.003219 0.014773 -0.094652 -0.032299 0.008644 0.023655 10.214105 8.728379 -0.318065 -0.300723 10.322946 -4.717161 11.590990 0.030087 56 C 6.648620 7.335422 6.820046 0.625762 21.670116 0.24097277E+03 0.49369398E+04 7.224395 5.527500 -0.091582 2.043995 0.999146 21.543887 59.720384 0.628775 0.475467 -1.019343 0.042641 -0.029721 0.007472 0.052511 0.090494 -0.027410 -0.048528 0.008811 -0.104015 -0.081537 -0.044263 0.125799 8.543327 10.603046 -4.308734 1.990186 7.342556 -0.388332 7.684380 0.000417 57 C 1.821560 7.654248 7.807004 0.629991 21.656908 0.24965422E+03 0.51577855E+04 7.227189 5.642687 -0.130268 2.029419 0.999094 21.649718 60.171081 0.619894 0.478260 -1.018339 -0.043534 -0.030118 0.006036 0.053280 -0.066043 0.043450 -0.052994 0.002804 -0.057833 -0.062334 -0.048985 0.111319 8.397600 10.122521 3.194231 -2.913603 6.792156 -0.204902 8.278123 0.011657 58 C 3.881714 10.518833 4.217154 0.584827 23.801764 0.25918504E+03 0.53773933E+04 7.619964 5.665740 -0.016490 2.058100 0.999401 21.825352 59.776508 0.635638 0.464445 -1.031111 -0.018860 0.019098 -0.028847 0.039403 -0.075515 -0.034831 0.027945 0.041817 -0.194601 -0.075603 -0.045880 0.121483 9.380886 5.815607 1.151387 1.102866 9.197218 -5.092568 13.129831 0.000692 59 C 1.302331 2.970052 2.781883 -0.228627 27.307337 0.42660168E+03 0.10037718E+05 8.042843 6.927518 -0.239776 1.909029 0.998104 30.029320 87.948442 0.617063 0.421856 -1.054874 -0.055065 0.005394 -0.076914 0.094747 0.001211 0.003075 0.012417 0.031711 -0.023648 -0.022505 0.002129 0.020376 9.109848 9.053008 -2.447248 -1.428113 9.276936 3.484292 8.999600 0.003584 60 C 1.566236 2.296032 1.448653 -0.091556 29.346148 0.42308633E+03 0.98216368E+04 8.264768 6.768042 -0.164355 1.964386 0.998338 27.222218 76.291899 0.649864 0.406002 -1.077255 -0.089865 0.013697 0.043529 0.100787 0.026574 0.002042 0.016282 0.021873 0.018565 -0.035671 0.004819 0.030852 9.753948 11.958636 -2.614931 -1.143267 9.172363 2.663554 8.130845 0.018015 61 C 0.305823 1.527455 0.975248 -0.226787 27.018320 0.44613481E+03 0.10611601E+05 7.953172 7.061279 -0.184226 1.929603 0.997118 30.132226 88.623162 0.614412 0.419114 -1.056981 0.001595 0.091683 0.036274 0.098611 -0.011030 0.004882 0.013990 0.010200 0.015107 -0.022359 0.007820 0.014539 8.777480 12.072955 -0.502595 0.734091 7.529189 1.712730 6.730296 0.006950 62 C 7.632064 2.458476 0.918373 -0.082868 29.419173 0.43070325E+03 0.10040265E+05 8.260450 6.826775 -0.169399 1.961039 0.998466 27.304901 76.611290 0.647522 0.405774 -1.077717 0.063843 0.001273 0.070706 0.095273 -0.024793 0.003415 0.004127 0.012147 0.025294 -0.030478 0.009167 0.021312 9.622850 11.442733 1.298694 1.984016 8.669443 2.492087 8.756373 0.056192 63 C 7.426656 3.113099 2.278367 -0.224282 27.547008 0.42946748E+03 0.10108292E+05 8.055317 6.933645 -0.192965 1.923800 0.998740 29.821337 86.964904 0.619918 0.419782 -1.057614 0.079797 0.003708 -0.041488 0.090014 -0.008522 0.004346 0.019184 0.026407 -0.016342 -0.029222 0.010650 0.018572 9.085571 8.703951 1.372317 1.591668 8.787797 3.652547 9.764964 0.017668 64 C 0.078762 3.884101 2.746754 -0.087758 30.258766 0.42286438E+03 0.98199270E+04 8.454503 6.774169 -0.175752 1.960794 0.998299 27.275657 76.575493 0.648122 0.406951 -1.076108 -0.000624 -0.087318 -0.033773 0.093624 -0.000619 0.005181 0.003219 0.014773 -0.094654 -0.032299 0.008644 0.023655 10.214114 8.728383 -0.318064 0.300722 10.322954 4.717165 11.591004 0.030087 65 C 2.681450 1.274092 1.544004 0.625763 21.670109 0.24097272E+03 0.49369379E+04 7.224390 5.527497 -0.091577 2.043996 0.999146 21.543883 59.720347 0.628776 0.475467 -1.019343 0.042641 -0.029721 -0.007472 0.052511 0.090494 0.027410 0.048528 0.008810 -0.104015 -0.081537 -0.044263 0.125799 8.543320 10.603034 -4.308728 -1.990185 7.342551 0.388331 7.684375 0.000417 66 C 6.431690 1.592918 0.557046 0.629992 21.656909 0.24965428E+03 0.51577866E+04 7.227188 5.642687 -0.130265 2.029420 0.999094 21.649711 60.171040 0.619894 0.478260 -1.018340 -0.043534 -0.030119 -0.006035 0.053280 -0.066043 -0.043450 0.052994 0.002804 -0.057832 -0.062334 -0.048986 0.111320 8.397598 10.122516 3.194230 2.913604 6.792156 0.204903 8.278121 0.011657 67 C -0.085456 4.457502 4.146896 0.584828 23.801885 0.25918650E+03 0.53774316E+04 7.619991 5.665757 -0.016490 2.058098 0.999401 21.825416 59.776744 0.635637 0.464445 -1.031110 -0.018860 0.019099 0.028849 0.039405 -0.075517 0.034832 -0.027946 0.041818 -0.194605 -0.075605 -0.045882 0.121487 9.380924 5.815624 1.151386 -1.102873 9.197252 5.092595 13.129895 0.000692 68 C 2.664839 3.091279 11.145933 -0.228627 27.307340 0.42660182E+03 0.10037721E+05 8.042842 6.927518 -0.239775 1.909030 0.998104 30.029319 87.948421 0.617063 0.421856 -1.054874 0.055065 -0.005394 -0.076914 0.094747 0.001212 -0.003075 -0.012417 0.031710 -0.023648 -0.022505 0.002130 0.020376 9.109845 9.053004 -2.447246 1.428111 9.276933 -3.484290 8.999599 0.003585 69 C 2.400934 3.765299 9.812703 -0.091556 29.346152 0.42308637E+03 0.98216381E+04 8.264770 6.768043 -0.164357 1.964385 0.998338 27.222222 76.291914 0.649864 0.406002 -1.077255 0.089865 -0.013697 0.043529 0.100788 0.026574 -0.002042 -0.016283 0.021872 0.018565 -0.035672 0.004820 0.030852 9.753950 11.958643 -2.614931 1.143265 9.172361 -2.663553 8.130845 0.018016 70 C 3.661347 4.533875 9.339298 -0.226787 27.018323 0.44613472E+03 0.10611599E+05 7.953172 7.061278 -0.184227 1.929603 0.997118 30.132231 88.623185 0.614412 0.419114 -1.056981 -0.001595 -0.091683 0.036274 0.098610 -0.011030 -0.004882 -0.013990 0.010200 0.015107 -0.022360 0.007821 0.014539 8.777482 12.072964 -0.502596 -0.734094 7.529185 -1.712727 6.730296 0.006950 71 C 4.912406 3.602855 9.282423 -0.082867 29.419157 0.43070296E+03 0.10040255E+05 8.260442 6.826769 -0.169397 1.961040 0.998466 27.304889 76.611214 0.647523 0.405774 -1.077717 -0.063844 -0.001272 0.070706 0.095273 -0.024793 -0.003415 -0.004127 0.012146 0.025295 -0.030478 0.009167 0.021311 9.622840 11.442729 1.298692 -1.984012 8.669434 -2.492080 8.756358 0.056191 72 C 5.117814 2.948231 10.642417 -0.224282 27.546989 0.42946717E+03 0.10108282E+05 8.055313 6.933643 -0.192960 1.923802 0.998740 29.821305 86.964770 0.619918 0.419782 -1.057614 -0.079797 -0.003708 -0.041488 0.090014 -0.008523 -0.004345 -0.019184 0.026407 -0.016336 -0.029222 0.010651 0.018571 9.085565 8.703950 1.372315 -1.591667 8.787790 -3.652543 9.764953 0.017668 73 C 3.888408 2.177230 11.110804 -0.087756 30.258689 0.42286320E+03 0.98198933E+04 8.454496 6.774165 -0.175749 1.960796 0.998299 27.275605 76.575333 0.648121 0.406952 -1.076107 0.000624 0.087318 -0.033772 0.093623 -0.000617 -0.005180 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21.825317 59.776397 0.635638 0.464446 -1.031110 0.018860 -0.019098 0.028846 0.039402 -0.075514 -0.034830 0.027944 0.041817 -0.194600 -0.075602 -0.045880 0.121482 9.380873 5.815601 1.151386 1.102865 9.197207 -5.092558 13.129812 0.000692 77 O 5.066288 11.504405 14.156991 -0.505634 26.587575 0.42568632E+03 0.96390141E+04 6.949691 6.319764 0.468786 2.224358 0.996834 26.074808 66.203408 0.768812 0.351838 -1.146415 0.007158 -0.017435 0.002048 0.018958 0.035495 0.041333 -0.023783 -0.029748 -0.013853 -0.070562 0.029198 0.041364 7.290976 6.413437 -2.174551 0.907592 7.098424 -2.035759 8.361068 0.087907 78 O 4.513040 11.067989 16.209529 -0.648417 43.688267 0.65856013E+03 0.16614115E+05 9.798966 7.883675 0.209954 2.087946 0.998186 29.193061 77.979233 0.686011 0.353910 -1.145888 0.014139 -0.013716 -0.049893 0.053641 0.037145 -0.018852 0.042233 0.043500 0.011116 -0.072685 0.030029 0.042656 11.579243 13.951738 -2.482434 -6.179103 7.409558 2.331358 13.376433 0.085898 79 O 1.851491 11.391665 15.322940 -0.535800 32.440016 0.52682472E+03 0.12567035E+05 8.001218 7.085490 0.399997 2.196576 0.996631 26.812102 69.598867 0.718513 0.357359 -1.143331 -0.005041 -0.040067 0.012371 0.042235 -0.007435 -0.037441 -0.009879 -0.041924 0.000514 -0.051315 0.021276 0.030039 8.628292 9.393618 3.670509 -1.471863 9.148073 -1.989967 7.343185 0.108499 80 O 2.049898 10.351540 0.573774 -0.511327 30.869958 0.45918800E+03 0.10590430E+05 7.746593 6.573204 0.523174 2.232210 0.998022 26.490159 67.753749 0.752641 0.352854 -1.146236 -0.014296 0.011531 -0.023200 0.029590 -0.021803 0.015533 0.009019 0.035695 0.086749 -0.045643 0.009362 0.036282 8.634774 9.152587 0.716542 4.464627 5.544932 0.246154 11.206805 0.173612 81 O 7.338366 6.669888 12.246642 -0.487238 26.965147 0.38559570E+03 0.84998691E+04 6.995359 5.929618 0.711766 2.294880 0.998986 25.777737 64.129229 0.812594 0.341942 -1.157079 0.014155 -0.008469 0.028753 0.033148 0.009162 0.022089 0.023058 -0.023930 -0.077942 -0.042393 0.001069 0.041323 7.882204 5.941004 2.285952 0.843863 9.632755 3.532515 8.072852 0.192847 82 O 0.190324 8.249471 11.744799 -0.517411 26.276031 0.40421309E+03 0.90205379E+04 6.860262 6.095447 0.764352 2.315126 0.998275 26.065957 65.355567 0.796255 0.344693 -1.154173 0.027230 0.000055 0.041920 0.049987 0.003185 -0.029031 -0.030340 0.038308 0.026590 -0.044758 -0.004017 0.048775 7.392490 6.185173 0.782482 -2.243519 5.818957 1.037950 10.173341 0.139663 83 O 6.835222 6.679586 5.792941 -0.505632 26.587579 0.42568637E+03 0.96390163E+04 6.949695 6.319767 0.468787 2.224359 0.996834 26.074794 66.203393 0.768811 0.351839 -1.146415 -0.007159 0.017435 0.002048 0.018959 0.035495 -0.041332 0.023783 -0.029747 -0.013854 -0.070560 0.029197 0.041363 7.290982 6.413442 -2.174554 -0.907593 7.098428 2.035761 8.361074 0.087910 84 O 7.388470 7.116002 7.845479 -0.648416 43.688249 0.65855977E+03 0.16614104E+05 9.798965 7.883674 0.209954 2.087946 0.998186 29.193049 77.979207 0.686011 0.353910 -1.145888 -0.014139 0.013716 -0.049894 0.053641 0.037144 0.018852 -0.042233 0.043501 0.011117 -0.072684 0.030029 0.042655 11.579243 13.951740 -2.482434 6.179103 7.409557 -2.331357 13.376433 0.085900 85 O 1.472719 6.792327 6.958890 -0.535799 32.440021 0.52682468E+03 0.12567037E+05 8.001230 7.085499 0.399993 2.196575 0.996631 26.812080 69.598878 0.718511 0.357360 -1.143330 0.005041 0.040066 0.012371 0.042235 -0.007433 0.037439 0.009877 -0.041921 0.000513 -0.051311 0.021274 0.030037 8.628305 9.393635 3.670517 1.471867 9.148083 1.989971 7.343199 0.108500 86 O 1.274312 7.832451 8.937824 -0.511328 30.870022 0.45918915E+03 0.10590463E+05 7.746603 6.573212 0.523170 2.232209 0.998022 26.490190 67.753852 0.752641 0.352854 -1.146236 0.014296 -0.011532 -0.023200 0.029590 -0.021804 -0.015534 -0.009019 0.035696 0.086752 -0.045645 0.009361 0.036284 8.634786 9.152599 0.716544 -4.464634 5.544938 -0.246154 11.206822 0.173609 87 O 4.563144 11.514103 3.882592 -0.487235 26.965026 0.38559341E+03 0.84998092E+04 6.995358 5.929617 0.711759 2.294879 0.998986 25.777586 64.128899 0.812590 0.341944 -1.157077 -0.014153 0.008469 0.028756 0.033151 0.009164 -0.022078 -0.023055 -0.023926 -0.077908 -0.042375 0.001060 0.041316 7.882203 5.941006 2.285954 -0.843864 9.632755 -3.532513 8.072848 0.192853 88 O 3.133886 9.934521 3.380749 -0.517411 26.275995 0.40421243E+03 0.90205212E+04 6.860266 6.095450 0.764347 2.315125 0.998275 26.065893 65.355436 0.796253 0.344694 -1.154172 -0.027231 -0.000057 0.041921 0.049989 0.003191 0.029030 0.030337 0.038303 0.026586 -0.044752 -0.004023 0.048775 7.392494 6.185176 0.782483 2.243519 5.818961 -1.037952 10.173345 0.139659 89 O 2.868052 0.618256 2.571109 -0.505633 26.587576 0.42568634E+03 0.96390148E+04 6.949692 6.319765 0.468786 2.224358 0.996834 26.074803 66.203402 0.768811 0.351839 -1.146415 -0.007159 0.017435 -0.002047 0.018958 0.035495 0.041333 -0.023783 -0.029748 -0.013853 -0.070561 0.029198 0.041364 7.290978 6.413439 -2.174552 0.907592 7.098426 -2.035759 8.361070 0.087907 90 O 3.421300 1.054672 0.518571 -0.648417 43.688271 0.65856022E+03 0.16614118E+05 9.798966 7.883675 0.209954 2.087946 0.998186 29.193063 77.979239 0.686011 0.353910 -1.145888 -0.014139 0.013716 0.049893 0.053641 0.037145 -0.018852 0.042233 0.043500 0.011116 -0.072685 0.030029 0.042656 11.579243 13.951739 -2.482434 -6.179103 7.409558 2.331358 13.376433 0.085897 91 O 6.082849 0.730996 1.405160 -0.535799 32.440018 0.52682475E+03 0.12567036E+05 8.001221 7.085492 0.399996 2.196576 0.996631 26.812097 69.598866 0.718512 0.357359 -1.143331 0.005041 0.040067 -0.012371 0.042235 -0.007435 -0.037441 -0.009878 -0.041923 0.000515 -0.051315 0.021275 0.030039 8.628295 9.393621 3.670511 -1.471863 9.148076 -1.989967 7.343187 0.108501 92 O 5.884442 1.771121 16.154326 -0.511327 30.869985 0.45918850E+03 0.10590445E+05 7.746600 6.573210 0.523171 2.232209 0.998022 26.490163 67.753783 0.752641 0.352854 -1.146236 0.014296 -0.011531 0.023200 0.029590 -0.021804 0.015533 0.009019 0.035695 0.086748 -0.045643 0.009362 0.036281 8.634783 9.152596 0.716544 4.464632 5.544937 0.246155 11.206815 0.173612 93 O 0.595974 5.452773 4.481458 -0.487234 26.965089 0.38559467E+03 0.84998410E+04 6.995351 5.929611 0.711767 2.294881 0.998986 25.777697 64.129118 0.812594 0.341942 -1.157079 -0.014155 0.008468 -0.028753 0.033148 0.009161 0.022087 0.023058 -0.023930 -0.077931 -0.042389 0.001068 0.041321 7.882195 5.940998 2.285949 0.843863 9.632745 3.532511 8.072842 0.192862 94 O 7.744016 3.873190 4.983301 -0.517411 26.276020 0.40421294E+03 0.90205319E+04 6.860250 6.095437 0.764357 2.315127 0.998275 26.065997 65.355616 0.796257 0.344692 -1.154174 -0.027230 -0.000054 -0.041919 0.049986 0.003184 -0.029033 -0.030344 0.038312 0.026589 -0.044765 -0.004014 0.048779 7.392476 6.185163 0.782481 -2.243514 5.818946 1.037946 10.173320 0.139661 95 O 1.099118 5.443075 10.935159 -0.505632 26.587570 0.42568619E+03 0.96390101E+04 6.949688 6.319761 0.468790 2.224360 0.996834 26.074811 66.203403 0.768812 0.351838 -1.146416 0.007158 -0.017435 -0.002048 0.018958 0.035496 -0.041334 0.023784 -0.029749 -0.013853 -0.070564 0.029199 0.041365 7.290974 6.413435 -2.174550 -0.907592 7.098420 2.035758 8.361066 0.087910 96 O 0.545870 5.006659 8.882621 -0.648416 43.688231 0.65855947E+03 0.16614094E+05 9.798960 7.883670 0.209954 2.087946 0.998186 29.193047 77.979185 0.686011 0.353910 -1.145888 0.014139 -0.013715 0.049893 0.053641 0.037145 0.018852 -0.042234 0.043501 0.011116 -0.072685 0.030029 0.042656 11.579237 13.951731 -2.482433 6.179099 7.409554 -2.331356 13.376425 0.085899 97 O 6.461621 5.330334 9.769210 -0.535800 32.440052 0.52682529E+03 0.12567052E+05 8.001225 7.085495 0.399996 2.196576 0.996631 26.812118 69.598937 0.718512 0.357359 -1.143331 -0.005041 -0.040066 -0.012371 0.042234 -0.007436 0.037442 0.009878 -0.041924 0.000512 -0.051316 0.021277 0.030040 8.628300 9.393629 3.670514 1.471866 9.148077 1.989970 7.343195 0.108498 98 O 6.660028 4.290210 7.790276 -0.511326 30.869976 0.45918834E+03 0.10590439E+05 7.746592 6.573204 0.523174 2.232210 0.998022 26.490182 67.753799 0.752642 0.352854 -1.146236 -0.014295 0.011532 0.023200 0.029590 -0.021805 -0.015534 -0.009020 0.035697 0.086751 -0.045646 0.009363 0.036283 8.634773 9.152584 0.716542 -4.464625 5.544931 -0.246153 11.206804 0.173612 99 O 3.371196 0.608558 12.845508 -0.487235 26.965000 0.38559294E+03 0.84997974E+04 6.995362 5.929620 0.711754 2.294878 0.998986 25.777536 64.128799 0.812589 0.341945 -1.157076 0.014152 -0.008468 -0.028758 0.033152 0.009166 -0.022074 -0.023054 -0.023924 -0.077898 -0.042369 0.001056 0.041313 7.882207 5.941009 2.285955 -0.843864 9.632759 -3.532514 8.072853 0.192852 100 O 4.800454 2.188140 13.347351 -0.517409 26.275921 0.40421101E+03 0.90204826E+04 6.860260 6.095446 0.764345 2.315125 0.998275 26.065819 65.355250 0.796252 0.344694 -1.154171 0.027231 0.000058 -0.041923 0.049991 0.003195 0.029029 0.030332 0.038298 0.026586 -0.044744 -0.004027 0.048772 7.392488 6.185172 0.782483 2.243517 5.818957 -1.037949 10.173335 0.139667 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.876924 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= 63506 The rms potential error without charges in kcal/mol is= 7.13006 The rms potential error with partial charges in kcal/mol is= 0.76585 The RRMSE value at monopole order= 0.10741 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.77610 The RRMSE value at monopole order with cloud penetration is= 0.10885 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.44755 The RRMSE value at dipole order= 0.06277 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.43460 The RRMSE value at dipole order with cloud penetration= 0.06095 ****************************************************** 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.