324 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.297000 0.000000 0.000000 }, { 0.000000 26.057000 0.000000 }, { 0.000000 0.000000 26.084000 }] Cu 0.911577 13.195265 25.135325 0.862458 Cu 11.385423 12.861735 12.093325 0.862523 Cu 11.385423 0.166765 13.990675 0.862637 Cu 0.911577 25.890235 0.948675 0.862797 Cu 11.385423 12.861735 0.948675 0.862739 Cu 0.911577 13.195265 13.990675 0.862924 Cu 0.911577 25.890235 12.093325 0.862397 Cu 11.385423 0.166765 25.135325 0.862555 Cu 10.495121 20.212936 19.563000 0.842438 Cu 0.049188 18.318592 19.563000 0.886656 Cu 1.801879 5.844064 6.521000 0.842730 Cu 12.247812 7.738408 6.521000 0.886608 Cu 1.801879 7.184436 19.563000 0.842626 Cu 12.247812 5.290092 19.563000 0.886768 Cu 10.495121 18.872564 6.521000 0.842458 Cu 0.049188 20.766908 6.521000 0.886599 H 2.565154 19.688669 22.614828 0.146031 H 3.021373 22.599236 25.335389 0.138474 H -0.002459 22.802481 22.664388 0.138146 H 5.279102 21.483996 25.421466 0.101071 H 4.120725 20.962856 0.268665 0.103173 H 7.095369 19.287391 1.429403 0.105029 H 5.921005 20.201992 1.943258 0.102446 H 8.119709 20.366151 3.103996 0.137555 H 11.099272 23.070868 3.338752 0.139057 H 8.591914 23.099530 0.187805 0.144797 H 9.731846 6.368331 9.572828 0.146011 H 9.275627 3.457764 12.293389 0.138481 H 0.002459 3.254519 9.622388 0.138103 H 7.017898 4.573003 12.379466 0.101092 H 8.176275 5.094143 13.310665 0.103180 H 5.201631 6.769609 14.471403 0.105023 H 6.375994 5.855008 14.985258 0.102439 H 4.177291 5.690849 16.145996 0.137528 H 1.197728 2.986132 16.380752 0.139048 H 3.705086 2.957469 13.229805 0.144777 H 9.731846 6.660169 16.511172 0.146044 H 9.275627 9.570736 13.790611 0.138476 H 0.002459 9.773981 16.461612 0.138135 H 7.017898 8.455496 13.704534 0.101063 H 8.176275 7.934356 12.773335 0.103167 H 5.201631 6.258891 11.612597 0.105045 H 6.375994 7.173492 11.098742 0.102437 H 4.177291 7.337651 9.938004 0.137563 H 1.197728 10.042368 9.703248 0.139076 H 3.705086 10.071030 12.854195 0.144790 H 2.565154 19.396831 3.469172 0.146019 H 3.021373 16.486264 0.748611 0.138465 H -0.002459 16.283019 3.419612 0.138088 H 5.279102 17.601503 0.662534 0.101054 H 4.120725 18.122643 25.815335 0.103161 H 7.095369 19.798109 24.654597 0.105032 H 5.921005 18.883508 24.140742 0.102440 H 8.119709 18.719349 22.980004 0.137562 H 11.099272 16.014632 22.745248 0.139054 H 8.591914 15.985969 25.896195 0.144781 H 9.731846 6.368331 3.469172 0.146046 H 9.275627 3.457764 0.748611 0.138501 H 0.002459 3.254519 3.419612 0.138133 H 7.017898 4.573003 0.662534 0.101089 H 8.176275 5.094143 25.815335 0.103180 H 5.201631 6.769609 24.654597 0.105034 H 6.375994 5.855008 24.140742 0.102446 H 4.177291 5.690849 22.980004 0.137558 H 1.197728 2.986132 22.745248 0.139097 H 3.705086 2.957469 25.896195 0.144783 H 2.565154 19.688669 16.511172 0.146007 H 3.021373 22.599236 13.790611 0.138483 H -0.002459 22.802481 16.461612 0.138087 H 5.279102 21.483996 13.704534 0.101080 H 4.120725 20.962856 12.773335 0.103182 H 7.095369 19.287391 11.612597 0.105020 H 5.921005 20.201992 11.098742 0.102439 H 8.119709 20.366151 9.938004 0.137524 H 11.099272 23.070868 9.703248 0.139030 H 8.591914 23.099530 12.854195 0.144753 H 2.565154 19.396831 9.572828 0.146031 H 3.021373 16.486264 12.293389 0.138472 H -0.002459 16.283019 9.622388 0.138098 H 5.279102 17.601503 12.379466 0.101062 H 4.120725 18.122643 13.310665 0.103164 H 7.095369 19.798109 14.471403 0.105042 H 5.921005 18.883508 14.985258 0.102435 H 8.119709 18.719349 16.145996 0.137564 H 11.099272 16.014632 16.380752 0.139066 H 8.591914 15.985969 13.229805 0.144792 H 9.731846 6.660169 22.614828 0.146035 H 9.275627 9.570736 25.335389 0.138473 H 0.002459 9.773981 22.664388 0.138113 H 7.017898 8.455496 25.421466 0.101059 H 8.176275 7.934356 0.268665 0.103159 H 5.201631 6.258891 1.429403 0.105033 H 6.375994 7.173492 1.943258 0.102438 H 4.177291 7.337651 3.103996 0.137559 H 1.197728 10.042368 3.338752 0.139070 H 3.705086 10.071030 0.187805 0.144765 C 0.408260 20.493830 21.341929 0.602453 C 1.163296 21.150467 22.460932 0.009276 C 2.284783 20.493830 22.985221 -0.223455 C 2.977104 21.041027 24.052056 0.275397 C 2.562695 22.239649 24.610254 -0.251595 C 1.452276 22.906709 24.083357 0.014562 C 0.740279 22.362117 23.008696 -0.153799 C 0.955477 24.154839 24.748499 0.604322 C 4.731886 20.715315 25.643180 -0.075372 C 6.476830 19.988325 1.178997 -0.074433 C 8.195950 21.632521 1.518089 0.271921 C 8.583306 21.085324 2.738820 -0.252238 C 9.675280 21.632521 3.403962 0.019619 C 10.366371 22.719098 2.884890 -0.157552 C 9.945814 23.274112 1.677201 0.015433 C 8.866137 22.729521 0.996409 -0.221371 C 10.206510 21.004548 4.671644 0.599888 C 10.752497 24.384141 1.056402 0.599656 C 11.888740 5.563169 8.299929 0.602452 C 11.133704 4.906533 9.418932 0.009249 C 10.012217 5.563169 9.943221 -0.223492 C 9.319896 5.015972 11.010056 0.275394 C 9.734305 3.817350 11.568254 -0.251573 C 10.844724 3.150291 11.041357 0.014587 C 11.556721 3.694883 9.966696 -0.153821 C 11.341523 1.902161 11.706499 0.604298 C 7.565114 5.341685 12.601180 -0.075371 C 5.820170 6.068675 14.220997 -0.074433 C 4.101050 4.424479 14.560089 0.271898 C 3.713694 4.971676 15.780820 -0.252277 C 2.621720 4.424479 16.445962 0.019565 C 1.930629 3.337902 15.926890 -0.157602 C 2.351186 2.782888 14.719201 0.015429 C 3.430863 3.327479 14.038409 -0.221363 C 2.090490 5.052452 17.713644 0.599908 C 1.544503 1.672859 14.098402 0.599648 C 11.888740 7.465330 17.784071 0.602449 C 11.133704 8.121967 16.665068 0.009282 C 10.012217 7.465330 16.140779 -0.223432 C 9.319896 8.012527 15.073944 0.275411 C 9.734305 9.211149 14.515746 -0.251569 C 10.844724 9.878209 15.042643 0.014561 C 11.556721 9.333617 16.117304 -0.153825 C 11.341523 11.126339 14.377501 0.604323 C 7.565114 7.686815 13.482820 -0.075372 C 5.820170 6.959825 11.863003 -0.074432 C 4.101050 8.604021 11.523911 0.271931 C 3.713694 8.056824 10.303180 -0.252228 C 2.621720 8.604021 9.638038 0.019603 C 1.930629 9.690598 10.157110 -0.157564 C 2.351186 10.245612 11.364799 0.015430 C 3.430863 9.701021 12.045591 -0.221374 C 2.090490 7.976048 8.370356 0.599916 C 1.544503 11.355641 11.985598 0.599674 C 0.408260 18.591669 4.742071 0.602432 C 1.163296 17.935033 3.623068 0.009297 C 2.284783 18.591669 3.098779 -0.223408 C 2.977104 18.044472 2.031944 0.275401 C 2.562695 16.845850 1.473746 -0.251592 C 1.452276 16.178791 2.000643 0.014541 C 0.740279 16.723383 3.075304 -0.153823 C 0.955477 14.930661 1.335501 0.604317 C 4.731886 18.370185 0.440820 -0.075365 C 6.476830 19.097175 24.905003 -0.074425 C 8.195950 17.452979 24.565911 0.271928 C 8.583306 18.000176 23.345180 -0.252202 C 9.675280 17.452979 22.680038 0.019625 C 10.366371 16.366402 23.199110 -0.157559 C 9.945814 15.811388 24.406799 0.015416 C 8.866137 16.355979 25.087591 -0.221391 C 10.206510 18.080952 21.412356 0.599883 C 10.752497 14.701359 25.027598 0.599658 C 11.888740 5.563169 4.742071 0.602435 C 11.133704 4.906533 3.623068 0.009303 C 10.012217 5.563169 3.098779 -0.223436 C 9.319896 5.015972 2.031944 0.275417 C 9.734305 3.817350 1.473746 -0.251565 C 10.844724 3.150291 2.000643 0.014585 C 11.556721 3.694883 3.075304 -0.153777 C 11.341523 1.902161 1.335501 0.604305 C 7.565114 5.341685 0.440820 -0.075380 C 5.820170 6.068675 24.905003 -0.074434 C 4.101050 4.424479 24.565911 0.271920 C 3.713694 4.971676 23.345180 -0.252238 C 2.621720 4.424479 22.680038 0.019623 C 1.930629 3.337902 23.199110 -0.157545 C 2.351186 2.782888 24.406799 0.015430 C 3.430863 3.327479 25.087591 -0.221382 C 2.090490 5.052452 21.412356 0.599895 C 1.544503 1.672859 25.027598 0.599651 C 0.408260 20.493830 17.784071 0.602435 C 1.163296 21.150467 16.665068 0.009238 C 2.284783 20.493830 16.140779 -0.223493 C 2.977104 21.041027 15.073944 0.275394 C 2.562695 22.239649 14.515746 -0.251574 C 1.452276 22.906709 15.042643 0.014582 C 0.740279 22.362117 16.117304 -0.153801 C 0.955477 24.154839 14.377501 0.604281 C 4.731886 20.715315 13.482820 -0.075366 C 6.476830 19.988325 11.863003 -0.074430 C 8.195950 21.632521 11.523911 0.271894 C 8.583306 21.085324 10.303180 -0.252280 C 9.675280 21.632521 9.638038 0.019560 C 10.366371 22.719098 10.157110 -0.157598 C 9.945814 23.274112 11.364799 0.015424 C 8.866137 22.729521 12.045591 -0.221369 C 10.206510 21.004548 8.370356 0.599901 C 10.752497 24.384141 11.985598 0.599642 C 0.408260 18.591669 8.299929 0.602446 C 1.163296 17.935033 9.418932 0.009273 C 2.284783 18.591669 9.943221 -0.223431 C 2.977104 18.044472 11.010056 0.275410 C 2.562695 16.845850 11.568254 -0.251585 C 1.452276 16.178791 11.041357 0.014557 C 0.740279 16.723383 9.966696 -0.153807 C 0.955477 14.930661 11.706499 0.604324 C 4.731886 18.370185 12.601180 -0.075374 C 6.476830 19.097175 14.220997 -0.074430 C 8.195950 17.452979 14.560089 0.271934 C 8.583306 18.000176 15.780820 -0.252218 C 9.675280 17.452979 16.445962 0.019601 C 10.366371 16.366402 15.926890 -0.157570 C 9.945814 15.811388 14.719201 0.015434 C 8.866137 16.355979 14.038409 -0.221351 C 10.206510 18.080952 17.713644 0.599893 C 10.752497 14.701359 14.098402 0.599661 C 11.888740 7.465330 21.341929 0.602436 C 11.133704 8.121967 22.460932 0.009300 C 10.012217 7.465330 22.985221 -0.223418 C 9.319896 8.012527 24.052056 0.275406 C 9.734305 9.211149 24.610254 -0.251609 C 10.844724 9.878209 24.083357 0.014544 C 11.556721 9.333617 23.008696 -0.153807 C 11.341523 11.126339 24.748499 0.604322 C 7.565114 7.686815 25.643180 -0.075366 C 5.820170 6.959825 1.178997 -0.074429 C 4.101050 8.604021 1.518089 0.271914 C 3.713694 8.056824 2.738820 -0.252214 C 2.621720 8.604021 3.403962 0.019627 C 1.930629 9.690598 2.884890 -0.157592 C 2.351186 10.245612 1.677201 0.015415 C 3.430863 9.701021 0.996409 -0.221377 C 2.090490 7.976048 4.671644 0.599902 C 1.544503 11.355641 1.056402 0.599676 C 5.614810 19.542750 0.000000 0.086458 C 6.682190 6.514250 13.042000 0.086462 C 6.682190 6.514250 0.000000 0.086461 C 5.614810 19.542750 13.042000 0.086460 O 11.652637 21.047802 20.948321 -0.520630 O 0.876776 19.404648 20.929802 -0.536921 O -0.027053 24.728875 24.225776 -0.519463 O 1.533436 24.481854 25.814552 -0.540559 O 4.002674 20.274952 24.490268 -0.197991 O 7.192515 21.154115 0.736090 -0.201738 O 9.656834 19.970345 5.098118 -0.526640 O 11.234539 21.556956 5.151590 -0.530663 O 11.829714 24.668422 1.620077 -0.528621 O 10.291359 24.901893 0.000522 -0.525662 O 0.644363 5.009198 7.906321 -0.520582 O 11.420224 6.652352 7.887802 -0.536909 O 0.027053 1.328125 11.183776 -0.519489 O 10.763564 1.575146 12.772552 -0.540606 O 8.294327 5.782048 11.448268 -0.198006 O 5.104485 4.902885 13.778090 -0.201745 O 2.640166 6.086655 18.140118 -0.526770 O 1.062461 4.500044 18.193590 -0.530695 O 0.467286 1.388578 14.662077 -0.528672 O 2.005641 1.155107 13.042522 -0.525790 O 0.644363 8.019302 18.177679 -0.520663 O 11.420224 6.376148 18.196198 -0.536911 O 0.027053 11.700375 14.900224 -0.519429 O 10.763564 11.453354 13.311448 -0.540583 O 8.294327 7.246452 14.635732 -0.197973 O 5.104485 8.125615 12.305910 -0.201733 O 2.640166 6.941845 7.943882 -0.526736 O 1.062461 8.528456 7.890410 -0.530728 O 0.467286 11.639922 11.421923 -0.528666 O 2.005641 11.873393 13.041478 -0.525744 O 11.652637 18.037698 5.135679 -0.520631 O 0.876776 19.680852 5.154198 -0.536918 O -0.027053 14.356625 1.858224 -0.519307 O 1.533436 14.603646 0.269448 -0.540492 O 4.002674 18.810548 1.593732 -0.197967 O 7.192515 17.931385 25.347910 -0.201731 O 9.656834 19.115155 20.985882 -0.526632 O 11.234539 17.528544 20.932410 -0.530739 O 11.829714 14.417078 24.463923 -0.528510 O 10.291359 14.183607 -0.000522 -0.525525 O 0.644363 5.009198 5.135679 -0.520580 O 11.420224 6.652352 5.154198 -0.536827 O 0.027053 1.328125 1.858224 -0.519379 O 10.763564 1.575146 0.269448 -0.540503 O 8.294327 5.782048 1.593732 -0.197981 O 5.104485 4.902885 25.347910 -0.201746 O 2.640166 6.086655 20.985882 -0.526664 O 1.062461 4.500044 20.932410 -0.530689 O 0.467286 1.388578 24.463923 -0.528651 O 2.005641 1.155107 -0.000522 -0.525625 O 11.652637 21.047802 18.177679 -0.520591 O 0.876776 19.404648 18.196198 -0.536823 O -0.027053 24.728875 14.900224 -0.519439 O 1.533436 24.481854 13.311448 -0.540504 O 4.002674 20.274952 14.635732 -0.198002 O 7.192515 21.154115 12.305910 -0.201746 O 9.656834 19.970345 7.943882 -0.526743 O 11.234539 21.556956 7.890410 -0.530671 O 11.829714 24.668422 11.421923 -0.528653 O 10.291359 24.901893 13.041478 -0.525792 O 11.652637 18.037698 7.906321 -0.520640 O 0.876776 19.680852 7.887802 -0.536886 O -0.027053 14.356625 11.183776 -0.519435 O 1.533436 14.603646 12.772552 -0.540586 O 4.002674 18.810548 11.448268 -0.197966 O 7.192515 17.931385 13.778090 -0.201725 O 9.656834 19.115155 18.140118 -0.526613 O 11.234539 17.528544 18.193590 -0.530694 O 11.829714 14.417078 14.662077 -0.528616 O 10.291359 14.183607 13.042522 -0.525655 O 0.644363 8.019302 20.948321 -0.520646 O 11.420224 6.376148 20.929802 -0.536946 O 0.027053 11.700375 24.225776 -0.519334 O 10.763564 11.453354 25.814552 -0.540481 O 8.294327 7.246452 24.490268 -0.197979 O 5.104485 8.125615 0.736090 -0.201735 O 2.640166 6.941845 5.098118 -0.526770 O 1.062461 8.528456 5.151590 -0.530723 O 0.467286 11.639922 1.620077 -0.528559 O 2.005641 11.873393 0.000522 -0.525658 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 Cu 0.911577 13.195265 25.135325 0.862458 49.258628 0.74052495E+03 0.18641060E+05 11.729727 9.405172 1.053404 2.270020 0.996454 39.764647 95.722283 0.543188 0.447945 -1.114926 0.098371 0.026251 -0.108296 0.148641 -0.017143 0.083032 0.016143 -0.083489 -0.091754 -0.114797 0.054372 0.060425 15.030976 12.282312 -1.344110 4.437574 21.481631 1.017690 11.328985 0.647752 2 Cu 11.385423 12.861735 12.093325 0.862523 49.253827 0.74043293E+03 0.18638094E+05 11.728775 9.404406 1.053316 2.270000 0.996454 39.763653 95.717034 0.543228 0.447928 -1.114941 -0.098319 -0.026250 -0.108258 0.148578 -0.017130 -0.083057 -0.016164 -0.083531 -0.091772 -0.114835 0.054394 0.060441 15.029724 12.281343 -1.343852 -4.437183 21.479895 -1.017757 11.327935 -0.649171 3 Cu 11.385423 0.166765 13.990675 0.862637 49.243879 0.74027093E+03 0.18632897E+05 11.726918 9.403145 1.053466 2.270084 0.996454 39.761223 95.706633 0.543287 0.447906 -1.114961 -0.098307 0.026229 0.108222 0.148540 0.017121 0.082963 -0.016146 -0.083427 -0.091677 -0.114705 0.054331 0.060374 15.027076 12.279357 1.343796 4.436312 21.475660 -1.017319 11.326212 -0.648663 4 Cu 0.911577 25.890235 0.948675 0.862797 49.229347 0.74002376E+03 0.18624930E+05 11.724128 9.401140 1.054105 2.270313 0.996458 39.758317 95.691972 0.543388 0.447865 -1.114998 0.098312 -0.026251 0.108257 0.148573 0.017083 -0.082880 0.016113 -0.083389 -0.091511 -0.114588 0.054274 0.060314 15.023076 12.276253 1.343266 -4.434992 21.469606 1.017153 11.323368 -0.647999 5 Cu 11.385423 12.861735 0.948675 0.862739 49.235843 0.74014284E+03 0.18628723E+05 11.725209 9.401963 1.054250 2.270342 0.996459 39.760477 95.699996 0.543358 0.447871 -1.114991 -0.098331 -0.026258 0.108274 0.148599 -0.017075 0.082853 0.016103 -0.083360 -0.091521 -0.114552 0.054253 0.060299 15.024589 12.277471 -1.343298 4.435473 21.471834 1.017364 11.324463 -0.646412 6 Cu 0.911577 13.195265 13.990675 0.862924 49.217876 0.73983282E+03 0.18618764E+05 11.721830 9.399520 1.054530 2.270459 0.996460 39.756298 95.680938 0.543475 0.447826 -1.115032 0.098296 0.026229 0.108212 0.148526 -0.017107 -0.082888 -0.016105 -0.083369 -0.091595 -0.114601 0.054272 0.060329 15.019849 12.273747 -1.342948 -4.433952 21.464621 -1.016862 11.321180 0.649232 7 Cu 0.911577 25.890235 12.093325 0.862397 49.264124 0.74061545E+03 0.18643964E+05 11.730706 9.405850 1.052785 2.269823 0.996451 39.766061 95.728233 0.543158 0.447955 -1.114917 0.098311 -0.026214 -0.108248 0.148559 0.017151 0.082992 -0.016144 -0.083446 -0.091686 -0.114744 0.054347 0.060397 15.032409 12.283532 1.344389 4.438047 21.483868 -1.017658 11.329827 0.648595 8 Cu 11.385423 0.166765 25.135325 0.862555 49.236204 0.74016900E+03 0.18629547E+05 11.725211 9.402120 1.053561 2.270083 0.996456 39.761723 95.703424 0.543354 0.447870 -1.114992 -0.098312 0.026236 -0.108277 0.148585 0.017136 -0.082987 0.016135 -0.083478 -0.091604 -0.114735 0.054343 0.060392 15.024326 12.277261 1.343326 -4.435295 21.471375 1.017139 11.324342 0.647834 9 Cu 10.495121 20.212936 19.563000 0.842438 49.597771 0.77541645E+03 0.19757369E+05 11.837848 9.672828 1.038829 2.260034 0.996110 40.236075 97.639757 0.531262 0.452484 -1.111443 -0.104289 0.109296 0.000002 0.151069 0.080790 0.000001 -0.000011 -0.000546 0.176361 -0.110183 0.051397 0.058787 14.935004 12.166759 4.379060 -0.000081 11.250873 -0.000203 21.387381 0.644404 10 Cu 0.049188 18.318592 19.563000 0.886656 48.800222 0.70036610E+03 0.17373965E+05 11.598708 9.093840 1.125552 2.300704 0.996749 39.173804 93.398940 0.557611 0.442793 -1.118937 0.102286 -0.107151 0.000017 0.148135 0.089929 0.000020 0.000005 -0.000138 0.190918 -0.121749 0.058110 0.063639 15.158906 11.801780 4.720237 -0.000057 11.519038 -0.000102 22.155901 -0.646524 11 Cu 1.801879 5.844064 6.521000 0.842730 49.574819 0.77498943E+03 0.19743527E+05 11.833657 9.669652 1.039524 2.260317 0.996112 40.229659 97.612941 0.531398 0.452436 -1.111486 0.104301 -0.109259 -0.000005 0.151051 0.080775 0.000007 0.000009 -0.000488 0.176351 -0.110167 0.051384 0.058784 14.929295 12.162309 4.377320 -0.000163 11.246985 -0.000206 21.378590 0.645482 12 Cu 12.247812 7.738408 6.521000 0.886608 48.807075 0.70046725E+03 0.17377199E+05 11.600115 9.094761 1.125247 2.300606 0.996748 39.174650 93.404627 0.557556 0.442819 -1.118914 -0.102294 0.107157 0.000013 0.148144 0.089892 -0.000023 0.000005 -0.000123 0.190861 -0.121703 0.058082 0.063621 15.160946 11.803305 4.721011 -0.000232 11.520488 -0.000301 22.159045 -0.645948 13 Cu 1.801879 7.184436 19.563000 0.842626 49.577930 0.77505008E+03 0.19745428E+05 11.833975 9.669891 1.039269 2.260199 0.996112 40.232003 97.619029 0.531404 0.452423 -1.111496 0.104270 0.109257 -0.000014 0.151027 -0.080795 -0.000023 -0.000000 -0.000498 0.176385 -0.110193 0.051398 0.058795 14.929748 12.162689 -4.377423 -0.000208 11.247153 0.000328 21.379401 0.644698 14 Cu 12.247812 5.290092 19.563000 0.886768 48.787462 0.70016267E+03 0.17367520E+05 11.596362 9.092218 1.125875 2.300833 0.996750 39.170886 93.385822 0.557693 0.442764 -1.118964 -0.102304 -0.107138 0.000003 0.148137 -0.089913 0.000005 -0.000007 -0.000113 0.190899 -0.121730 0.058097 0.063633 15.155483 11.799249 -4.719099 -0.000205 11.516699 0.000256 22.150501 -0.646735 15 Cu 10.495121 18.872564 6.521000 0.842458 49.602970 0.77548650E+03 0.19759679E+05 11.838923 9.673450 1.038715 2.260003 0.996109 40.236202 97.642630 0.531228 0.452501 -1.111428 -0.104287 -0.109276 0.000015 0.151054 -0.080794 -0.000025 -0.000001 -0.000495 0.176374 -0.110190 0.051398 0.058792 14.936708 12.168081 -4.379775 -0.000195 11.252017 0.000300 21.390027 -0.644601 16 Cu 0.049188 20.766908 6.521000 0.886599 48.809475 0.70050620E+03 0.17378465E+05 11.600690 9.095177 1.125292 2.300631 0.996747 39.174438 93.405938 0.557526 0.442835 -1.118900 0.102328 0.107163 -0.000003 0.148172 -0.089897 0.000005 -0.000006 -0.000113 0.190862 -0.121707 0.058086 0.063621 15.161820 11.803902 -4.721297 -0.000160 11.521177 0.000214 22.160382 0.646643 17 H 2.565154 19.688669 22.614828 0.146031 1.097380 0.81150923E+01 0.78819252E+02 1.671853 1.600836 -1.105455 2.376042 0.997489 3.204900 8.517648 0.532520 1.184218 -0.733204 0.011453 -0.033200 -0.015818 0.038518 -0.008630 -0.003061 0.005743 -0.011658 -0.018818 -0.008218 -0.007277 0.015496 1.691017 1.559725 -0.158150 0.098722 1.853446 0.297209 1.659881 -0.000278 18 H 3.021373 22.599236 25.335389 0.138474 1.058786 0.78382034E+01 0.75881880E+02 1.654016 1.587398 -1.199298 2.320040 0.996683 3.351549 9.051586 0.524805 1.205554 -0.725996 0.015391 0.018544 0.028497 0.037321 0.002609 0.011214 0.007632 0.003297 0.009355 -0.011320 -0.004572 0.015892 1.679535 1.696880 -0.088677 0.329392 1.634282 0.182627 1.707443 -0.000232 19 H -0.002459 22.802481 22.664388 0.138146 1.104981 0.82422286E+01 0.80642701E+02 1.695193 1.625811 -1.185998 2.333516 0.996424 3.308959 8.926202 0.520546 1.202615 -0.727876 -0.033973 0.020550 -0.016310 0.042924 -0.009491 0.007632 -0.004182 0.009382 -0.010956 -0.008894 -0.007321 0.016216 1.709193 1.813236 -0.267285 0.250579 1.699391 0.032499 1.614953 0.000436 20 H 5.279102 21.483996 25.421466 0.101071 1.263603 0.99659060E+01 0.10143858E+03 1.811617 1.750099 -0.935956 2.422004 0.998051 3.438831 9.219196 0.522132 1.152497 -0.741534 0.020330 0.028175 -0.012329 0.036867 0.005079 -0.006963 -0.005183 -0.015663 0.019357 -0.014056 0.000282 0.013774 1.858365 2.116571 0.313141 0.061893 1.939251 -0.139473 1.519272 -0.000023 21 H 4.120725 20.962856 0.268665 0.103173 1.237095 0.99189907E+01 0.10140247E+03 1.823197 1.774320 -0.985400 2.401763 0.997505 3.511703 9.607487 0.503381 1.190222 -0.731522 -0.022967 0.009725 0.026471 0.036370 0.000221 0.000523 0.013246 0.014056 0.006159 -0.017179 0.005943 0.011236 1.866998 2.073365 -0.222841 -0.259645 1.626024 -0.020475 1.901603 0.000013 22 H 7.095369 19.287391 1.429403 0.105029 1.239992 0.99262093E+01 0.10144266E+03 1.824173 1.773963 -0.982260 2.405771 0.997414 3.489278 9.528570 0.504117 1.188878 -0.732104 0.022577 -0.025859 0.009515 0.035622 0.000392 -0.000543 -0.012788 0.003673 -0.023334 -0.016565 0.005651 0.010914 1.867185 2.078443 -0.264006 0.226557 1.900554 0.021028 1.622559 0.000006 23 H 5.921005 20.201992 1.943258 0.102446 1.252805 0.98589610E+01 0.10010742E+03 1.802339 1.741320 -0.935293 2.422851 0.997980 3.434034 9.203515 0.523014 1.153340 -0.741193 -0.020668 0.011222 0.028259 0.036765 -0.006953 -0.005294 0.004753 -0.017996 0.014052 -0.014405 0.000820 0.013586 1.849618 2.115080 0.067432 -0.304060 1.513612 0.137088 1.920163 0.000013 24 H 8.119709 20.366151 3.103996 0.137555 1.083178 0.80363120E+01 0.78231049E+02 1.676701 1.605830 -1.198683 2.321449 0.996401 3.351594 9.055673 0.522890 1.203299 -0.726853 -0.016817 -0.028046 0.019829 0.038244 0.011252 -0.002210 -0.008631 -0.002976 -0.006954 -0.012354 -0.003710 0.016064 1.702711 1.737392 0.359676 0.078392 1.734419 -0.169453 1.636321 -0.000223 25 H 11.099272 23.070868 3.338752 0.139057 1.074655 0.79222662E+01 0.76808883E+02 1.665670 1.594060 -1.165981 2.338873 0.997104 3.308193 8.906333 0.525234 1.202793 -0.727279 0.033465 0.016435 0.020904 0.042743 0.007496 0.009383 0.005958 0.007886 -0.009385 -0.009481 -0.006888 0.016368 1.687477 1.759673 0.250984 0.266608 1.604779 -0.040231 1.697981 0.000073 26 H 8.591914 23.099530 0.187805 0.144797 1.118612 0.82989286E+01 0.81017413E+02 1.692438 1.618749 -1.095589 2.380942 0.997432 3.207028 8.531307 0.529885 1.184045 -0.733593 -0.010825 0.016299 -0.033623 0.038902 -0.001844 0.008548 -0.006547 0.003097 0.026953 -0.009128 -0.006380 0.015508 1.709366 1.581284 0.084297 0.181747 1.662355 -0.292246 1.884460 0.000235 27 H 9.731846 6.368331 9.572828 0.146011 1.097508 0.81163351E+01 0.78834852E+02 1.672031 1.600997 -1.105538 2.375994 0.997488 3.205123 8.518612 0.532470 1.184275 -0.733191 -0.011451 0.033202 -0.015813 0.038517 -0.008628 0.003056 -0.005744 -0.011658 -0.018821 -0.008218 -0.007276 0.015494 1.691204 1.559892 -0.158177 -0.098745 1.853658 -0.297260 1.660060 -0.000222 28 H 9.275627 3.457764 12.293389 0.138481 1.058755 0.78379191E+01 0.75878533E+02 1.653995 1.587378 -1.199307 2.320044 0.996683 3.351495 9.051441 0.524803 1.205567 -0.725993 -0.015391 -0.018546 0.028497 0.037322 0.002612 -0.011213 -0.007629 0.003300 0.009354 -0.011317 -0.004575 0.015892 1.679512 1.696857 -0.088675 -0.329385 1.634261 -0.182624 1.707417 -0.000238 29 H 0.002459 3.254519 9.622388 0.138103 1.105171 0.82442257E+01 0.80669167E+02 1.695586 1.626169 -1.186078 2.333479 0.996422 3.309349 8.928375 0.520398 1.202853 -0.727822 0.033977 -0.020549 -0.016304 0.042925 -0.009486 -0.007633 0.004178 0.009388 -0.010952 -0.008893 -0.007319 0.016212 1.709598 1.813664 -0.267383 -0.250665 1.699808 -0.032530 1.615322 0.000513 30 H 7.017898 4.573003 12.379466 0.101092 1.263517 0.99650478E+01 0.10142757E+03 1.811524 1.750015 -0.935910 2.422031 0.998051 3.438719 9.218766 0.522148 1.152485 -0.741537 -0.020330 -0.028177 -0.012328 0.036868 0.005080 0.006963 0.005183 -0.015666 0.019353 -0.014058 0.000283 0.013775 1.858267 2.116454 0.313115 -0.061888 1.939148 0.139458 1.519199 0.000006 31 H 8.176275 5.094143 13.310665 0.103180 1.237065 0.99186577E+01 0.10139785E+03 1.823141 1.774268 -0.985374 2.401778 0.997505 3.511622 9.607094 0.503400 1.190192 -0.731529 0.022967 -0.009726 0.026471 0.036370 0.000222 -0.000523 -0.013247 0.014055 0.006157 -0.017179 0.005943 0.011236 1.866938 2.073295 -0.222834 0.259631 1.625981 0.020470 1.901539 -0.000011 32 H 5.201631 6.769609 14.471403 0.105023 1.240043 0.99266389E+01 0.10144729E+03 1.824151 1.773944 -0.982328 2.405736 0.997413 3.489305 9.528391 0.504149 1.188800 -0.732122 -0.022580 0.025856 0.009513 0.035622 0.000392 0.000544 0.012787 0.003673 -0.023333 -0.016564 0.005651 0.010914 1.867162 2.078406 -0.263993 -0.226553 1.900537 -0.021026 1.622544 -0.000024 33 H 6.375994 5.855008 14.985258 0.102439 1.252794 0.98587160E+01 0.10010289E+03 1.802201 1.741194 -0.935372 2.422801 0.997979 3.434041 9.203012 0.523088 1.153201 -0.741226 0.020665 -0.011224 0.028255 0.036761 -0.006954 0.005294 -0.004755 -0.017997 0.014051 -0.014406 0.000818 0.013588 1.849472 2.114896 0.067421 0.304023 1.513511 -0.137071 1.920010 -0.000031 34 H 4.177291 5.690849 16.145996 0.137528 1.083265 0.80370146E+01 0.78238577E+02 1.676686 1.605815 -1.198811 2.321369 0.996400 3.351724 9.055678 0.522941 1.203171 -0.726882 0.016814 0.028044 0.019827 0.038240 0.011254 0.002208 0.008632 -0.002973 -0.006943 -0.012359 -0.003706 0.016064 1.702696 1.737374 0.359671 -0.078386 1.734408 0.169452 1.636307 0.000208 35 H 1.197728 2.986132 16.380752 0.139048 1.074686 0.79225053E+01 0.76811158E+02 1.665634 1.594030 -1.166033 2.338839 0.997102 3.308243 8.906229 0.525270 1.202713 -0.727297 -0.033461 -0.016433 0.020897 0.042736 0.007495 -0.009387 -0.005958 0.007885 -0.009378 -0.009481 -0.006889 0.016370 1.687440 1.759628 0.250973 -0.266589 1.604750 0.040234 1.697942 -0.000486 36 H 3.705086 2.957469 13.229805 0.144777 1.118711 0.82999474E+01 0.81030679E+02 1.692619 1.618913 -1.095675 2.380899 0.997431 3.207212 8.532258 0.529821 1.184140 -0.733571 0.010824 -0.016302 -0.033621 0.038901 -0.001846 -0.008548 0.006543 0.003101 0.026948 -0.009125 -0.006381 0.015506 1.709551 1.581452 0.084322 -0.181771 1.662540 0.292295 1.884662 0.000276 37 H 9.731846 6.660169 16.511172 0.146044 1.097335 0.81146264E+01 0.78813335E+02 1.671784 1.600772 -1.105427 2.376063 0.997490 3.204792 8.517194 0.532541 1.184191 -0.733211 -0.011451 -0.033206 0.015813 0.038520 0.008628 -0.003060 -0.005742 -0.011662 -0.018824 -0.008220 -0.007276 0.015496 1.690947 1.559658 0.158147 0.098707 1.853378 -0.297194 1.659804 -0.000274 38 H 9.275627 9.570736 13.790611 0.138476 1.058774 0.78380743E+01 0.75880250E+02 1.653997 1.587380 -1.199321 2.320031 0.996683 3.351524 9.051469 0.524811 1.205545 -0.725998 -0.015391 0.018543 -0.028498 0.037321 -0.002610 0.011213 -0.007631 0.003298 0.009356 -0.011318 -0.004574 0.015892 1.679514 1.696859 0.088675 0.329387 1.634262 -0.182625 1.707421 -0.000240 39 H 0.002459 9.773981 16.461612 0.138135 1.105042 0.82428241E+01 0.80650043E+02 1.695257 1.625870 -1.186037 2.333488 0.996423 3.309082 8.926639 0.520536 1.202616 -0.727875 0.033975 0.020545 0.016306 0.042922 0.009492 0.007632 0.004179 0.009382 -0.010961 -0.008895 -0.007321 0.016216 1.709258 1.813303 0.267298 0.250591 1.699459 -0.032506 1.615013 0.000450 40 H 7.017898 8.455496 13.704534 0.101063 1.263632 0.99661629E+01 0.10144136E+03 1.811598 1.750083 -0.936013 2.421966 0.998050 3.438906 9.219261 0.522154 1.152445 -0.741546 -0.020331 0.028172 0.012327 0.036864 -0.005080 -0.006964 0.005184 -0.015661 0.019361 -0.014057 0.000281 0.013776 1.858345 2.116546 -0.313133 0.061889 1.939231 0.139471 1.519256 -0.000028 41 H 8.176275 7.934356 12.773335 0.103167 1.237126 0.99192995E+01 0.10140636E+03 1.823223 1.774344 -0.985418 2.401751 0.997505 3.511743 9.607612 0.503380 1.190216 -0.731523 0.022967 0.009722 -0.026472 0.036370 -0.000221 0.000523 -0.013247 0.014058 0.006156 -0.017180 0.005945 0.011235 1.867025 2.073402 0.222849 -0.259652 1.626049 0.020475 1.901625 0.000003 42 H 5.201631 6.258891 11.612597 0.105045 1.239957 0.99258265E+01 0.10143750E+03 1.824118 1.773913 -0.982239 2.405790 0.997414 3.489185 9.528174 0.504133 1.188856 -0.732109 -0.022579 -0.025863 -0.009512 0.035626 -0.000391 -0.000543 0.012789 0.003673 -0.023342 -0.016568 0.005653 0.010915 1.867128 2.078370 0.263993 0.226539 1.900502 -0.021028 1.622510 0.000004 43 H 6.375994 7.173492 11.098742 0.102437 1.252875 0.98595940E+01 0.10011479E+03 1.802341 1.741322 -0.935397 2.422785 0.997979 3.434162 9.203702 0.523042 1.153269 -0.741210 0.020668 0.011218 -0.028253 0.036760 0.006954 -0.005294 -0.004753 -0.017997 0.014051 -0.014406 0.000820 0.013587 1.849621 2.115086 -0.067437 -0.304060 1.513618 -0.137085 1.920161 0.000009 44 H 4.177291 7.337651 9.938004 0.137563 1.083186 0.80363296E+01 0.78230731E+02 1.676653 1.605785 -1.198718 2.321427 0.996401 3.351592 9.055438 0.522923 1.203229 -0.726869 0.016813 -0.028048 -0.019826 0.038242 -0.011252 -0.002209 0.008631 -0.002975 -0.006946 -0.012356 -0.003708 0.016063 1.702661 1.737339 -0.359663 0.078381 1.734375 0.169448 1.636269 0.000246 45 H 1.197728 10.042368 9.703248 0.139076 1.074682 0.79224935E+01 0.76811309E+02 1.665653 1.594046 -1.166018 2.338843 0.997103 3.308256 8.906391 0.525257 1.202738 -0.727290 -0.033461 0.016430 -0.020896 0.042734 -0.007495 0.009385 -0.005957 0.007885 -0.009385 -0.009481 -0.006887 0.016368 1.687461 1.759653 -0.250980 0.266600 1.604766 0.040233 1.697963 -0.000443 46 H 3.705086 10.071030 12.854195 0.144790 1.118702 0.82998397E+01 0.81029091E+02 1.692578 1.618878 -1.095638 2.380914 0.997431 3.207196 8.532093 0.529841 1.184103 -0.733579 0.010824 0.016298 0.033621 0.038899 0.001843 0.008548 0.006545 0.003097 0.026950 -0.009128 -0.006379 0.015506 1.709509 1.581416 -0.084317 0.181766 1.662498 0.292279 1.884613 0.000232 47 H 2.565154 19.396831 3.469172 0.146019 1.097475 0.81161161E+01 0.78833388E+02 1.672130 1.601083 -1.105465 2.376057 0.997490 3.205016 8.518785 0.532394 1.184434 -0.733155 0.011453 0.033205 0.015818 0.038522 0.008627 0.003059 0.005739 -0.011659 -0.018820 -0.008217 -0.007275 0.015492 1.691305 1.559974 0.158196 -0.098751 1.853782 0.297296 1.660157 0.000253 48 H 3.021373 16.486264 0.748611 0.138465 1.058783 0.78382351E+01 0.75882886E+02 1.654079 1.587454 -1.199267 2.320058 0.996683 3.351585 9.051967 0.524765 1.205634 -0.725978 0.015393 -0.018542 -0.028498 0.037322 -0.002607 -0.011214 0.007633 0.003295 0.009356 -0.011322 -0.004571 0.015892 1.679602 1.696953 0.088688 -0.329414 1.634345 0.182636 1.707508 0.000223 49 H -0.002459 16.283019 3.419612 0.138088 1.105275 0.82453618E+01 0.80684435E+02 1.695829 1.626390 -1.186049 2.333491 0.996423 3.309557 8.929662 0.520302 1.203014 -0.727785 -0.033975 -0.020544 0.016314 0.042924 0.009489 -0.007628 -0.004175 0.009380 -0.010958 -0.008893 -0.007315 0.016209 1.709846 1.813929 0.267433 -0.250725 1.700050 0.032547 1.615559 -0.000480 50 H 5.279102 17.601503 0.662534 0.101054 1.263730 0.99672652E+01 0.10145686E+03 1.811822 1.750286 -0.935987 2.421982 0.998051 3.439020 9.220198 0.522068 1.152586 -0.741513 0.020331 -0.028173 0.012328 0.036865 -0.005079 0.006963 -0.005182 -0.015659 0.019360 -0.014055 0.000282 0.013773 1.858582 2.116846 -0.313197 -0.061910 1.939477 -0.139496 1.519424 -0.000008 51 H 4.120725 18.122643 25.815335 0.103161 1.237149 0.99195583E+01 0.10140997E+03 1.823273 1.774388 -0.985435 2.401742 0.997505 3.511793 9.607889 0.503363 1.190244 -0.731516 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1.605694 -1.198643 2.321482 0.996402 3.351367 9.054663 0.522935 1.203239 -0.726868 -0.016818 0.028049 -0.019829 0.038246 -0.011250 0.002213 -0.008630 -0.002976 -0.006955 -0.012350 -0.003713 0.016064 1.702560 1.737230 -0.359633 -0.078367 1.734275 -0.169439 1.636174 0.000199 55 H 11.099272 16.014632 22.745248 0.139054 1.074656 0.79223283E+01 0.76810103E+02 1.665719 1.594105 -1.165933 2.338897 0.997104 3.308215 8.906605 0.525204 1.202853 -0.727265 0.033465 -0.016433 -0.020905 0.042743 -0.007497 -0.009382 0.005957 0.007887 -0.009390 -0.009480 -0.006888 0.016368 1.687529 1.759722 -0.250992 -0.266617 1.604827 -0.040239 1.698039 -0.000072 56 H 8.591914 15.985969 25.896195 0.144781 1.118734 0.83002417E+01 0.81035062E+02 1.692724 1.619009 -1.095520 2.380974 0.997432 3.207225 8.532644 0.529767 1.184238 -0.733549 -0.010830 -0.016294 0.033623 0.038901 0.001842 -0.008546 -0.006545 0.003097 0.026948 -0.009128 -0.006377 0.015504 1.709660 1.581551 -0.084330 -0.181793 1.662638 -0.292319 1.884789 -0.000278 57 H 9.731846 6.368331 3.469172 0.146046 1.097351 0.81148197E+01 0.78816007E+02 1.671832 1.600816 -1.105413 2.376067 0.997490 3.204828 8.517447 0.532519 1.184228 -0.733202 -0.011454 0.033201 0.015817 0.038519 -0.008629 -0.003062 0.005743 -0.011658 -0.018815 -0.008218 -0.007277 0.015495 1.690995 1.559703 -0.158153 0.098715 1.853431 0.297206 1.659852 -0.000217 58 H 9.275627 3.457764 0.748611 0.138501 1.058712 0.78374020E+01 0.75871259E+02 1.653849 1.587244 -1.199257 2.320063 0.996684 3.351330 9.050464 0.524873 1.205443 -0.726021 -0.015392 -0.018543 -0.028497 0.037321 0.002612 0.011213 0.007632 0.003298 0.009360 -0.011318 -0.004576 0.015894 1.679359 1.696699 -0.088652 0.329344 1.634108 0.182601 1.707270 0.000216 59 H 0.002459 3.254519 3.419612 0.138133 1.105024 0.82427051E+01 0.80649392E+02 1.695326 1.625930 -1.185987 2.333527 0.996424 3.309033 8.926826 0.520487 1.202722 -0.727852 0.033979 -0.020552 0.016312 0.042930 -0.009489 0.007631 -0.004180 0.009382 -0.010953 -0.008893 -0.007320 0.016213 1.709330 1.813387 -0.267326 0.250611 1.699532 0.032505 1.615072 0.000022 60 H 7.017898 4.573003 0.662534 0.101089 1.263497 0.99647770E+01 0.10142328E+03 1.811433 1.749932 -0.935941 2.422010 0.998051 3.438695 9.218382 0.522192 1.152407 -0.741555 -0.020332 -0.028174 0.012328 0.036866 0.005080 -0.006963 -0.005184 -0.015665 0.019357 -0.014058 0.000282 0.013776 1.858168 2.116321 0.313089 0.061875 1.939052 -0.139450 1.519131 0.000006 61 H 8.176275 5.094143 25.815335 0.103180 1.237084 0.99187836E+01 0.10139882E+03 1.823107 1.774237 -0.985401 2.401762 0.997505 3.511608 9.606844 0.503426 1.190135 -0.731542 0.022965 -0.009724 -0.026472 0.036370 0.000221 0.000523 0.013248 0.014055 0.006160 -0.017180 0.005942 0.011238 1.866901 2.073247 -0.222827 -0.259625 1.625955 -0.020465 1.901502 -0.000025 62 H 5.201631 6.769609 24.654597 0.105034 1.239951 0.99257218E+01 0.10143564E+03 1.824071 1.773870 -0.982245 2.405782 0.997414 3.489161 9.527912 0.504156 1.188811 -0.732120 -0.022579 0.025860 -0.009515 0.035624 0.000391 -0.000543 -0.012789 0.003671 -0.023334 -0.016566 0.005650 0.010915 1.867076 2.078301 -0.263978 0.226535 1.900449 0.021021 1.622477 -0.000015 63 H 6.375994 5.855008 24.140742 0.102446 1.252706 0.98578056E+01 0.10009101E+03 1.802092 1.741095 -0.935312 2.422836 0.997980 3.433898 9.202409 0.523113 1.153176 -0.741233 0.020667 -0.011221 -0.028258 0.036763 -0.006954 -0.005294 0.004755 -0.017997 0.014056 -0.014407 0.000819 0.013588 1.849356 2.114744 0.067409 -0.303997 1.513428 0.137061 1.919896 -0.000030 64 H 4.177291 5.690849 22.980004 0.137558 1.083135 0.80357625E+01 0.78223057E+02 1.676530 1.605674 -1.198690 2.321442 0.996402 3.351439 9.054608 0.522973 1.203147 -0.726888 0.016816 0.028046 -0.019828 0.038243 0.011252 -0.002212 -0.008631 -0.002977 -0.006952 -0.012354 -0.003712 0.016065 1.702532 1.737199 0.359620 0.078365 1.734247 -0.169432 1.636150 0.000211 65 H 1.197728 2.986132 22.745248 0.139097 1.074484 0.79204187E+01 0.76783975E+02 1.665238 1.593670 -1.165931 2.338892 0.997105 3.307784 8.903872 0.525417 1.202486 -0.727349 -0.033462 -0.016436 -0.020903 0.042741 0.007497 0.009386 0.005963 0.007885 -0.009384 -0.009484 -0.006889 0.016373 1.687030 1.759208 0.250880 0.266502 1.604360 -0.040196 1.697522 -0.000084 66 H 3.705086 2.957469 25.896195 0.144783 1.118644 0.82992478E+01 0.81021437E+02 1.692484 1.618792 -1.095600 2.380934 0.997431 3.207084 8.531548 0.529871 1.184062 -0.733590 0.010826 -0.016300 0.033622 0.038902 -0.001845 0.008548 -0.006547 0.003096 0.026950 -0.009128 -0.006380 0.015507 1.709412 1.581324 0.084304 0.181751 1.662403 -0.292258 1.884508 -0.000257 67 H 2.565154 19.688669 16.511172 0.146007 1.097435 0.81155956E+01 0.78825296E+02 1.671905 1.600884 -1.105491 2.376020 0.997489 3.204985 8.517913 0.532513 1.184214 -0.733205 0.011454 -0.033201 0.015816 0.038518 -0.008630 0.003058 -0.005745 -0.011661 -0.018816 -0.008218 -0.007279 0.015497 1.691072 1.559776 -0.158160 -0.098729 1.853507 -0.297222 1.659934 -0.000290 68 H 3.021373 22.599236 13.790611 0.138483 1.058709 0.78374863E+01 0.75873303E+02 1.653952 1.587340 -1.199244 2.320078 0.996684 3.351397 9.051117 0.524807 1.205575 -0.725992 0.015393 0.018545 -0.028498 0.037323 0.002613 -0.011213 -0.007630 0.003301 0.009360 -0.011316 -0.004578 0.015893 1.679469 1.696813 -0.088669 -0.329373 1.634217 -0.182618 1.707376 0.000218 69 H -0.002459 22.802481 16.461612 0.138087 1.105157 0.82440733E+01 0.80667097E+02 1.695558 1.626143 -1.186095 2.333473 0.996423 3.309311 8.928166 0.520409 1.202837 -0.727826 -0.033981 0.020553 0.016308 0.042931 -0.009488 -0.007630 0.004179 0.009385 -0.010953 -0.008893 -0.007319 0.016211 1.709569 1.813635 -0.267375 -0.250661 1.699773 -0.032527 1.615299 -0.000058 70 H 5.279102 21.483996 13.704534 0.101080 1.263539 0.99652973E+01 0.10143112E+03 1.811583 1.750068 -0.935903 2.422037 0.998052 3.438735 9.218965 0.522125 1.152526 -0.741527 0.020331 0.028178 0.012327 0.036869 0.005080 0.006963 0.005182 -0.015665 0.019353 -0.014058 0.000284 0.013774 1.858330 2.116531 0.313134 -0.061894 1.939212 0.139467 1.519245 -0.000025 71 H 4.120725 20.962856 12.773335 0.103182 1.237026 0.99182929E+01 0.10139356E+03 1.823132 1.774260 -0.985341 2.401796 0.997506 3.511601 9.607126 0.503389 1.190224 -0.731521 -0.022966 0.009727 -0.026472 0.036371 0.000221 -0.000522 -0.013247 0.014056 0.006158 -0.017179 0.005943 0.011236 1.866929 2.073286 -0.222828 0.259631 1.625968 0.020473 1.901532 -0.000006 72 H 7.095369 19.287391 11.612597 0.105020 1.240053 0.99268424E+01 0.10145094E+03 1.824248 1.774032 -0.982309 2.405747 0.997413 3.489373 9.528973 0.504101 1.188894 -0.732100 0.022580 -0.025856 -0.009515 0.035622 0.000391 0.000544 0.012786 0.003674 -0.023334 -0.016563 0.005651 0.010912 1.867266 2.078540 -0.264019 -0.226572 1.900639 -0.021033 1.622620 -0.000002 73 H 5.921005 20.201992 11.098742 0.102439 1.252884 0.98597741E+01 0.10011808E+03 1.802439 1.741412 -0.935338 2.422823 0.997979 3.434162 9.204068 0.522990 1.153366 -0.741187 -0.020665 0.011224 -0.028257 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7.565114 5.341685 0.440820 -0.075380 27.377351 0.37072099E+03 0.84183294E+04 8.088119 6.445337 -0.373768 1.886387 0.996950 28.073517 80.657078 0.641877 0.420219 -1.056361 0.025618 0.051608 0.063215 0.085532 0.001430 0.033589 0.018141 0.017594 0.085647 -0.034443 -0.018251 0.052694 10.235369 13.917901 -2.747190 3.945194 8.139429 -1.661759 8.648776 0.000036 178 C 5.820170 6.068675 24.905003 -0.074434 27.402847 0.37039648E+03 0.84111092E+04 8.103765 6.449423 -0.380186 1.884648 0.996941 28.079830 80.738312 0.640492 0.421120 -1.055546 -0.024926 -0.065161 0.052579 0.087360 0.034916 -0.002312 -0.016988 -0.040043 -0.074613 -0.034303 -0.021518 0.055821 10.269090 13.812385 4.005948 2.845404 8.807324 1.770854 8.187559 0.000028 179 C 4.101050 4.424479 24.565911 0.271920 34.738679 0.33990630E+03 0.74812671E+04 9.341215 6.206738 0.077268 2.046122 0.999428 24.510549 67.203443 0.654774 0.425010 -1.063463 0.038339 0.022203 0.029045 0.052977 0.026303 0.015477 0.001883 0.019266 -0.041834 -0.026622 -0.012027 0.038649 12.727369 15.546154 7.168015 4.936307 11.888121 0.371473 10.747833 0.000070 180 C 3.713694 4.971676 23.345180 -0.252238 37.948441 0.48414415E+03 0.11705066E+05 9.837594 7.373563 -0.043098 1.939316 0.999384 31.338075 91.679965 0.601583 0.421125 -1.060083 -0.026143 -0.000013 -0.028300 0.038527 0.014441 -0.024109 -0.006660 -0.016071 -0.064707 -0.036482 0.002449 0.034033 11.916025 13.297657 2.782442 6.505549 8.257536 -0.865780 14.192880 -0.001067 181 C 2.621720 4.424479 22.680038 0.019623 39.741171 0.41771908E+03 0.96336030E+04 10.042718 6.732435 0.014357 2.011294 0.999181 26.649534 73.626865 0.652695 0.406903 -1.080294 0.023381 -0.007962 0.041503 0.048297 0.013655 0.000641 -0.001009 0.004725 -0.018927 -0.011002 -0.006011 0.017013 13.421021 11.453021 1.285624 5.759970 10.991983 -5.333575 17.818059 0.000295 182 C 1.930629 3.337902 23.199110 -0.157545 36.358471 0.45440179E+03 0.10832810E+05 9.665073 7.208061 -0.157722 1.913254 0.999393 30.296751 88.535042 0.599207 0.428774 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0.000040 196 C 6.476830 19.988325 11.863003 -0.074430 27.402578 0.37038902E+03 0.84109412E+04 8.103750 6.449351 -0.380189 1.884648 0.996941 28.080123 80.740529 0.640493 0.421119 -1.055541 0.024926 0.065165 0.052577 0.087362 0.034912 0.002305 0.016981 -0.040036 -0.074612 -0.034301 -0.021510 0.055812 10.269195 13.812740 4.005951 -2.845418 8.807253 -1.770832 8.187594 0.000072 197 C 8.195950 21.632521 11.523911 0.271894 34.740457 0.33991805E+03 0.74816250E+04 9.341666 6.206916 0.077248 2.046111 0.999428 24.511086 67.206380 0.654750 0.425019 -1.063452 -0.038345 -0.022202 0.029045 0.052980 0.026309 -0.015489 -0.001881 0.019277 -0.041841 -0.026635 -0.012027 0.038662 12.728238 15.547376 7.168596 -4.936671 11.888864 -0.371382 10.748474 0.000862 198 C 8.583306 21.085324 10.303180 -0.252280 37.953324 0.48420390E+03 0.11706999E+05 9.838785 7.374230 -0.043250 1.939257 0.999384 31.340072 91.690976 0.601523 0.421150 -1.060056 0.026157 0.000016 -0.028296 0.038534 0.014464 0.024085 0.006683 -0.016071 -0.064711 -0.036461 0.002406 0.034056 11.917768 13.299794 2.782938 -6.506708 8.258647 0.866007 14.194864 0.000929 199 C 9.675280 21.632521 9.638038 0.019560 39.745280 0.41774728E+03 0.96344859E+04 10.043654 6.732784 0.014256 2.011258 0.999181 26.650526 73.632236 0.652656 0.406918 -1.080277 -0.023371 0.007957 0.041505 0.048293 0.013664 -0.000659 0.001012 0.004743 -0.018932 -0.011018 -0.006006 0.017024 13.422745 11.454401 1.285782 -5.760803 10.993450 5.334610 17.820384 -0.001292 200 C 10.366371 22.719098 10.157110 -0.157598 36.362599 0.45444433E+03 0.10834233E+05 9.666216 7.208621 -0.157949 1.913184 0.999392 30.298361 88.545573 0.599147 0.428800 -1.053385 -0.008077 -0.005130 0.010649 0.014317 -0.007306 -0.003583 -0.038001 0.028125 -0.041699 -0.049474 0.020589 0.028885 11.641239 8.268581 2.653587 -0.867944 12.813296 6.287243 13.841839 -0.001611 201 C 9.945814 23.274112 11.364799 0.015424 39.772096 0.41637736E+03 0.95905260E+04 10.053477 6.716470 0.044024 2.021258 0.999158 26.585754 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0.599642 23.044118 0.25313243E+03 0.52470058E+04 7.573498 5.658771 -0.005857 2.061641 0.999568 22.043407 61.337884 0.622895 0.474381 -1.020562 0.030726 0.043072 0.020837 0.056863 -0.075836 0.018030 -0.080033 -0.035653 0.030725 -0.099289 -0.024412 0.123700 9.544820 9.075745 4.835481 1.277647 11.863498 3.977183 7.695215 0.000470 205 C 0.408260 18.591669 8.299929 0.602446 22.892880 0.25116196E+03 0.51997140E+04 7.556805 5.646570 -0.013206 2.060245 0.999538 22.021130 61.381035 0.621489 0.476044 -1.018942 -0.024161 0.026690 -0.042051 0.055357 -0.020089 -0.077985 0.075363 -0.004907 0.023267 -0.096659 -0.023841 0.120501 9.526598 8.518623 -1.303022 4.697465 8.044215 -4.127869 12.016956 0.000490 206 C 1.163296 17.935033 9.418932 0.009273 40.339971 0.42392999E+03 0.98065231E+04 10.146416 6.775465 0.030765 2.014730 0.999239 26.734731 73.815335 0.652033 0.406084 -1.081551 0.024277 -0.013183 0.033557 0.043466 0.014170 0.004435 -0.000413 0.000448 -0.021573 -0.012763 -0.005335 0.018098 13.803995 12.090439 -0.691092 6.970004 12.587585 -6.394544 16.733960 -0.000556 207 C 2.284783 18.591669 9.943221 -0.223431 38.447298 0.46430978E+03 0.11099921E+05 9.917989 7.201847 -0.124942 1.917782 0.999307 30.715166 89.121660 0.611622 0.418901 -1.062332 -0.021580 0.004390 -0.019660 0.029520 0.005842 -0.042045 0.004918 -0.038606 -0.044786 -0.056153 0.027077 0.029076 12.429074 14.227975 1.037749 7.856456 8.731344 -1.942757 14.327904 -0.000785 208 C 2.977104 18.044472 11.010056 0.275410 34.271058 0.33373427E+03 0.73150580E+04 9.257996 6.153331 0.080531 2.049536 0.999506 24.390435 66.831502 0.656808 0.425452 -1.062720 0.042485 0.027610 0.021925 0.055208 0.013216 0.025493 0.002361 0.034896 -0.004853 -0.024592 -0.013837 0.038429 12.525293 15.436834 4.731464 6.793092 10.687941 -0.046071 11.451102 -0.000930 209 C 2.562695 16.845850 11.568254 -0.251585 38.110268 0.48716659E+03 0.11797701E+05 9.874974 7.404976 -0.052811 1.935451 0.999383 31.373457 91.890773 0.599218 0.422086 -1.059370 -0.031015 -0.027841 -0.000644 0.041682 -0.025231 0.012811 -0.001946 0.022033 0.048885 -0.036259 0.006339 0.029920 11.936538 13.021349 6.530944 2.340609 14.562386 -1.345377 8.225878 -0.000825 210 C 1.452276 16.178791 11.041357 0.014557 40.251013 0.42298541E+03 0.97842785E+04 10.129636 6.774495 -0.009259 2.002477 0.999203 26.745112 73.967409 0.650793 0.406874 -1.080466 0.023730 0.040815 -0.010154 0.048291 0.003885 0.014425 0.000619 0.006341 0.013428 -0.012721 -0.004921 0.017642 13.588996 10.937657 5.187741 1.119286 18.338291 -6.226656 11.491041 0.000189 211 C 0.740279 16.723383 9.966696 -0.153807 36.300370 0.45399018E+03 0.10817232E+05 9.639218 7.193662 -0.135996 1.920607 0.999287 30.270861 88.347392 0.601384 0.427450 -1.054554 0.010356 0.009386 0.003698 0.014458 0.008166 -0.002818 0.032840 0.032595 -0.014082 -0.043522 0.017940 0.025582 11.625008 8.220200 0.707287 2.578585 13.888575 -6.459140 12.766250 0.001884 212 C 0.955477 14.930661 11.706499 0.604324 22.770226 0.25050141E+03 0.51819349E+04 7.515834 5.634931 -0.017157 2.058296 0.999576 22.007001 61.290680 0.622911 0.475333 -1.019458 -0.015415 -0.050053 0.025921 0.058437 -0.075234 -0.031647 0.070855 0.045712 -0.017504 -0.097597 -0.022520 0.120116 9.372902 7.054482 3.696502 -0.420392 13.229508 -4.165544 7.834715 0.000469 213 C 4.731886 18.370185 12.601180 -0.075374 27.377084 0.37071501E+03 0.84181923E+04 8.088093 6.445279 -0.373783 1.886382 0.996950 28.073781 80.658849 0.641879 0.420218 -1.056358 -0.025620 0.051610 -0.063218 0.085536 -0.001432 0.033588 -0.018140 0.017600 0.085636 -0.034440 -0.018251 0.052692 10.235403 13.918025 2.747128 3.945148 8.139435 1.661767 8.648748 -0.000098 214 C 6.476830 19.097175 14.220997 -0.074430 27.402757 0.37039567E+03 0.84110965E+04 8.103764 6.449427 -0.380201 1.884644 0.996941 28.079878 80.738803 0.640489 0.421122 -1.055543 0.024923 -0.065155 -0.052587 0.087359 -0.034920 -0.002323 0.016998 -0.040050 -0.074645 -0.034306 -0.021530 0.055836 10.269105 13.812477 -4.005878 2.845385 8.807237 -1.770811 8.187601 -0.000010 215 C 8.195950 17.452979 14.560089 0.271934 34.738139 0.33989980E+03 0.74810860E+04 9.341144 6.206688 0.077342 2.046152 0.999428 24.510219 67.202301 0.654775 0.425011 -1.063463 -0.038330 0.022212 -0.029050 0.052976 -0.026293 0.015468 -0.001880 0.019258 -0.041834 -0.026611 -0.012023 0.038634 12.727326 15.546176 -7.167964 4.936346 11.887981 -0.371468 10.747820 0.000060 216 C 8.583306 18.000176 15.780820 -0.252218 37.947808 0.48413173E+03 0.11704685E+05 9.837488 7.373452 -0.043055 1.939337 0.999384 31.337576 91.678062 0.601590 0.421124 -1.060085 0.026154 0.000003 0.028282 0.038521 -0.014437 -0.024106 0.006656 -0.016073 -0.064734 -0.036486 0.002456 0.034030 11.915970 13.297674 -2.782446 6.505579 8.257447 0.865757 14.192790 -0.001102 217 C 9.675280 17.452979 16.445962 0.019601 39.742574 0.41772943E+03 0.96339108E+04 10.042987 6.732526 0.014383 2.011299 0.999181 26.649909 73.628397 0.652689 0.406904 -1.080293 -0.023370 -0.007956 -0.041518 0.048304 -0.013660 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1.921291 0.999350 30.628795 88.834236 0.613328 0.418959 -1.061954 0.017859 -0.019203 -0.003326 0.026434 0.040903 0.007377 -0.000319 0.010099 0.084274 -0.055575 0.022446 0.033129 12.394049 14.285657 -7.799800 1.524297 14.182372 1.481314 8.714117 0.000759 221 C 10.206510 18.080952 17.713644 0.599893 22.844853 0.25262565E+03 0.52338754E+04 7.521152 5.652174 -0.005659 2.060910 0.999556 22.047947 61.335017 0.623412 0.474225 -1.020647 0.019965 0.020422 0.051364 0.058770 0.031709 -0.074318 -0.076656 0.008011 -0.048285 -0.098704 -0.023506 0.122209 9.357522 7.368015 0.455420 3.833964 7.640711 4.088943 13.063841 -0.000631 222 C 10.752497 14.701359 14.098402 0.599661 23.044479 0.25314076E+03 0.52471988E+04 7.573476 5.658822 -0.005843 2.061642 0.999568 22.043377 61.337041 0.622902 0.474374 -1.020571 0.030759 -0.043063 -0.020815 0.056866 0.075849 -0.018035 -0.080040 -0.035665 0.030740 -0.099301 -0.024417 0.123718 9.544611 9.075509 -4.835154 -1.277524 11.863106 3.977074 7.695218 0.000738 223 C 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-0.015700 0.019657 -0.034459 0.013898 0.007752 -0.061558 0.093417 -0.064404 0.030115 0.034289 8.773601 6.863896 1.981467 1.045200 10.728573 3.927680 8.728333 -0.059106 305 O 11.652637 18.037698 7.906321 -0.520640 29.833185 0.46289127E+03 0.10724117E+05 7.633067 6.616055 0.425427 2.183924 0.999100 27.035844 69.874778 0.745544 0.354610 -1.141952 0.018858 0.000595 0.010100 0.021401 -0.008653 0.003975 0.047338 0.069283 0.006782 -0.068634 0.032770 0.035864 8.615388 9.451838 -0.578745 4.060307 6.164030 -1.207587 10.230295 -0.055166 306 O 0.876776 19.680852 7.887802 -0.536886 31.983095 0.48714666E+03 0.11434997E+05 8.040495 6.801855 0.359797 2.157075 0.999059 27.381395 71.312910 0.732662 0.356145 -1.140329 -0.002019 -0.018345 0.014012 0.023172 -0.015965 -0.044316 -0.001636 -0.068277 0.023060 -0.067163 0.026650 0.040513 9.352944 6.721389 -1.263998 2.064083 9.771425 -4.546557 11.566019 0.053333 307 O -0.027053 14.356625 11.183776 -0.519435 30.106121 0.45712710E+03 0.10557456E+05 7.686513 6.569084 0.389130 2.173065 0.999113 26.955722 69.558817 0.749169 0.354001 -1.142442 0.014997 0.012869 -0.000564 0.019770 0.005686 -0.017233 0.041103 0.022310 -0.111238 -0.064900 0.028538 0.036362 8.807766 8.234230 3.959024 -0.531696 11.843977 -1.506496 6.345091 -0.056650 308 O 1.533436 14.603646 12.772552 -0.540586 31.726037 0.49160520E+03 0.11561370E+05 7.972036 6.827653 0.384526 2.163943 0.999022 27.456219 71.482144 0.732412 0.355597 -1.141222 -0.000193 0.008989 -0.021902 0.023676 -0.053027 -0.013828 -0.007222 -0.007807 0.100486 -0.072066 0.031934 0.040132 9.079324 6.312136 1.067293 -0.249556 11.426236 -4.450457 9.499600 0.052396 309 O 4.002674 18.810548 11.448268 -0.197966 30.335011 0.31706965E+03 0.66433035E+04 7.817198 5.394832 0.486037 2.287820 0.999469 22.056219 53.172049 0.849267 0.344217 -1.157309 -0.016748 -0.143354 0.106821 0.179559 0.027876 0.138430 -0.006497 0.113657 0.101950 -0.115734 -0.060590 0.176324 10.875428 15.606230 4.552264 7.401396 7.001029 2.511826 10.019026 -0.000356 310 O 7.192515 17.931385 13.778090 -0.201725 30.716906 0.32052992E+03 0.67319880E+04 7.882176 5.421181 0.504935 2.292640 0.999390 22.121011 53.339020 0.848166 0.343835 -1.157985 0.016015 0.102434 0.145339 0.178529 -0.140145 0.029566 0.004321 -0.010508 -0.218162 -0.117401 -0.060421 0.177822 11.044220 15.544972 -7.621283 4.706616 10.413555 -2.753218 7.174135 -0.000095 311 O 9.656834 19.115155 18.140118 -0.526613 29.981398 0.46287985E+03 0.10728288E+05 7.654602 6.616396 0.408880 2.176116 0.999128 27.153353 70.289284 0.745140 0.354655 -1.141436 0.003324 -0.020725 -0.006878 0.022088 0.019004 -0.048469 0.007904 -0.065702 -0.004438 -0.071444 0.030665 0.040779 8.586650 6.359378 0.275441 1.173324 8.693232 3.976434 10.707339 0.051639 312 O 11.234539 17.528544 18.193590 -0.530694 31.788057 0.48011446E+03 0.11218906E+05 7.986561 6.733714 0.380483 2.165558 0.999209 27.205662 70.486611 0.740124 0.354157 -1.142957 -0.020669 -0.003828 -0.012562 0.024487 0.012748 0.005340 -0.045739 0.060795 -0.005172 -0.065304 0.029349 0.035955 9.314799 9.098228 0.714468 4.629933 6.551457 1.596911 12.294711 -0.055508 313 O 11.829714 14.417078 14.662077 -0.528616 31.463310 0.48114127E+03 0.11254454E+05 7.931241 6.754293 0.395584 2.170925 0.999044 27.220404 70.674777 0.736437 0.355565 -1.141261 -0.022943 0.008452 0.005215 0.025000 0.005064 -0.007723 -0.055202 0.035170 -0.077947 -0.071591 0.025586 0.046005 9.121208 10.677050 -4.672008 -0.754834 10.398042 1.228028 6.288531 0.050602 314 O 10.291359 14.183607 13.042522 -0.525655 30.169377 0.46368401E+03 0.10747435E+05 7.695660 6.615447 0.400101 2.173446 0.999177 27.148851 70.190584 0.746613 0.353938 -1.142455 0.001705 0.011690 0.015661 0.019617 0.034440 -0.013901 0.007742 -0.061547 0.093353 -0.064376 0.030112 0.034264 8.772571 6.863072 -1.981047 -1.045015 10.727211 3.927145 8.727430 -0.058851 315 O 0.644363 8.019302 20.948321 -0.520646 29.828472 0.46280594E+03 0.10721574E+05 7.631945 6.615188 0.425358 2.183889 0.999100 27.035494 69.870490 0.745641 0.354582 -1.141982 -0.018875 -0.000596 0.010069 0.021401 -0.008649 -0.003981 -0.047341 0.069259 0.006728 -0.068629 0.032773 0.035856 8.613949 9.450405 -0.578415 -4.059359 6.163095 1.207114 10.228346 0.055149 316 O 11.420224 6.376148 20.929802 -0.536946 31.980710 0.48710760E+03 0.11433789E+05 8.039816 6.801356 0.359675 2.157008 0.999059 27.382064 71.312499 0.732729 0.356121 -1.140355 0.002014 0.018353 0.013982 0.023161 -0.015961 0.044339 0.001630 -0.068271 0.023004 -0.067177 0.026650 0.040527 9.352042 6.720690 -1.263681 -2.063559 9.770677 4.546032 11.564760 -0.053327 317 O 0.027053 11.700375 24.225776 -0.519334 30.103171 0.45707291E+03 0.10555879E+05 7.685983 6.568676 0.389295 2.173147 0.999113 26.954326 69.553868 0.749196 0.353999 -1.142445 -0.014988 -0.012899 -0.000594 0.019784 0.005701 0.017217 -0.041090 0.022314 -0.111208 -0.064882 0.028548 0.036334 8.807084 8.233724 3.958685 0.531627 11.842835 1.506282 6.344692 0.056637 318 O 10.763564 11.453354 25.814552 -0.540481 31.724174 0.49156526E+03 0.11560186E+05 7.971731 6.827373 0.384700 2.164029 0.999022 27.454859 71.477650 0.732428 0.355596 -1.141223 0.000183 -0.009014 -0.021881 0.023666 -0.053041 0.013826 0.007223 -0.007805 0.100540 -0.072088 0.031947 0.040141 9.078999 6.311935 1.067344 0.249631 11.425768 4.450342 9.499294 -0.052292 319 O 8.294327 7.246452 24.490268 -0.197979 30.334018 0.31706137E+03 0.66430778E+04 7.816969 5.394730 0.486047 2.287822 0.999469 22.056156 53.171458 0.849283 0.344213 -1.157314 0.016745 0.143357 0.106816 0.179558 0.027877 -0.138428 0.006495 0.113655 0.101964 -0.115732 -0.060590 0.176323 10.874973 15.605430 4.552019 -7.401003 7.000818 -2.511679 10.018671 0.000340 320 O 5.104485 8.125615 0.736090 -0.201735 30.718321 0.32054265E+03 0.67323318E+04 7.882470 5.421318 0.504926 2.292634 0.999390 22.121239 53.340127 0.848147 0.343839 -1.157980 -0.016018 -0.102428 0.145346 0.178532 -0.140150 -0.029565 -0.004326 -0.010518 -0.218162 -0.117408 -0.060418 0.177826 11.044741 15.545804 -7.621770 -4.706827 10.414064 2.753330 7.174356 -0.000320 321 O 2.640166 6.941845 5.098118 -0.526770 29.986645 0.46298273E+03 0.10731304E+05 7.655591 6.617213 0.408707 2.176018 0.999128 27.155869 70.298612 0.745078 0.354664 -1.141426 -0.003324 0.020765 -0.006859 0.022120 0.019017 0.048502 -0.007908 -0.065731 -0.004461 -0.071487 0.030681 0.040806 8.587836 6.360193 0.275521 -1.173562 8.694375 -3.977099 10.708941 0.051999 322 O 1.062461 8.528456 5.151590 -0.530723 31.791244 0.48016771E+03 0.11220498E+05 7.987254 6.734201 0.380503 2.165560 0.999209 27.206235 70.489937 0.740076 0.354169 -1.142943 0.020678 0.003827 -0.012536 0.024482 0.012762 -0.005349 0.045739 0.060803 -0.005148 -0.065310 0.029352 0.035959 9.315735 9.099064 0.714665 -4.630549 6.552053 -1.597295 12.296089 -0.055357 323 O 0.467286 11.639922 1.620077 -0.528559 31.465119 0.48116762E+03 0.11255257E+05 7.931719 6.754602 0.395777 2.171009 0.999044 27.219996 70.674974 0.736398 0.355578 -1.141247 0.022938 -0.008469 0.005252 0.025009 0.005065 0.007729 0.055217 0.035188 -0.077981 -0.071614 0.025595 0.046018 9.121909 10.677804 -4.672606 0.754991 10.399046 -1.228254 6.288876 -0.050478 324 O 2.005641 11.873393 0.000522 -0.525658 30.171446 0.46372067E+03 0.10748521E+05 7.696121 6.615793 0.400141 2.173465 0.999177 27.149175 70.192719 0.746578 0.353947 -1.142445 -0.001686 -0.011711 0.015678 0.019641 0.034446 0.013900 -0.007763 -0.061556 0.093418 -0.064396 0.030099 0.034297 8.773188 6.863538 -1.981352 1.045157 10.728069 -3.927510 8.727957 0.059011 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.008455 The total net atomic charge of the unit cell is 0.000012 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= 959616 The rms potential error without charges in kcal/mol is= 2.83400 The rms potential error with partial charges in kcal/mol is= 0.56627 The RRMSE value at monopole order= 0.19981 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.57597 The RRMSE value at monopole order with cloud penetration is= 0.20324 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.49763 The RRMSE value at dipole order= 0.17559 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.48098 The RRMSE value at dipole order with cloud penetration= 0.16972 ****************************************************** 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.